# Electronic Supplementary Material (ESI) for Dalton Transactions # 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_Compound_1 _database_code_depnum_ccdc_archive 'CCDC 900901' #TrackingRef 'JU16.cif' # local code JU16 _chemical_name_systematic ; Mg{HC(C(Me)NAr')2}(BH4)(THF) ; _chemical_melting_point ? _cell_length_a 8.9350(6) _cell_length_b 16.6750(12) _cell_length_c 22.6408(15) _cell_angle_alpha 79.081(6) _cell_angle_beta 90.008(5) _cell_angle_gamma 82.717(6) _cell_volume 3284.5(4) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Mg 0.1719 0.1771 5.4204 2.8275 2.1735 79.2611 1.2269 0.3808 2.3073 7.1937 0.8584 'International Tables Vol C 4.2.6.8 and 6.1.1.4' B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 _chemical_formula_sum 'C33 H53 B1 Mg1 N2 O1' _chemical_formula_moiety 'C33 H53 B1 Mg1 N2 O1' _chemical_compound_source ? _chemical_formula_weight 528.91 _cell_measurement_reflns_used 5021 _cell_measurement_theta_min 4 _cell_measurement_theta_max 77 _cell_measurement_temperature 150 _exptl_crystal_description lath _exptl_crystal_colour white _exptl_crystal_size_min 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_max 0.200 _exptl_crystal_density_diffrn 1.070 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1160 _exptl_absorpt_coefficient_mu 0.646 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlisPro (Agilent, 2011)' _exptl_absorpt_correction_T_min 0.80 _exptl_absorpt_correction_T_max 0.94 _diffrn_measurement_device_type 'Agilent Technologies SuperNova' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54180 _diffrn_measurement_method \w _computing_data_collection 'CrysAlisPro, (Agilent, 2011)' _computing_cell_refinement 'CrysAlisPro, (Agilent, 2011)' _computing_data_reduction 'CrysAlisPro, (Agilent, 2011)' _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 150 _diffrn_reflns_number 30318 _reflns_number_total 13616 _diffrn_reflns_av_R_equivalents 0.056 _diffrn_reflns_theta_min 3.665 _diffrn_reflns_theta_max 77.051 _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 73.199 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 28 _reflns_limit_h_min -11 _reflns_limit_h_max 11 _reflns_limit_k_min -20 _reflns_limit_k_max 21 _reflns_limit_l_min 0 _reflns_limit_l_max 28 _oxford_diffrn_Wilson_B_factor 3.16 _oxford_diffrn_Wilson_scale 0.08 _atom_sites_solution_primary Other _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -0.24 _refine_diff_density_max 0.28 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>3.0\s(I) _refine_ls_number_reflns 8248 _refine_ls_number_restraints 0 _refine_ls_number_parameters 718 _oxford_refine_ls_R_factor_ref 0.0496 _refine_ls_wR_factor_ref 0.0551 _refine_ls_goodness_of_fit_ref 1.1343 _refine_ls_shift/su_max 0.0004396 _refine_ls_shift/su_mean 0.0000231 # The values computed from all data _oxford_reflns_number_all 13616 _refine_ls_R_factor_all 0.0885 _refine_ls_wR_factor_all 0.0758 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 9423 _refine_ls_R_factor_gt 0.0567 _refine_ls_wR_factor_gt 0.0581 _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 12.9 -5.07 10.3 ; 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 Mg1 Mg 0.98075(8) 0.29702(4) 0.34752(3) 0.0273 1.0000 Uani . . . . . . Mg101 Mg 0.38689(8) 0.70956(4) 0.15091(3) 0.0274 1.0000 Uani . . . . . . B1 B 1.1478(4) 0.3840(2) 0.31919(16) 0.0445 1.0000 Uani . . . . . . B101 B 0.5937(4) 0.6217(2) 0.18072(16) 0.0446 1.0000 Uani . . . . . . N1 N 0.8979(2) 0.27939(11) 0.43277(8) 0.0287 1.0000 Uani . . . . . . N2 N 1.0299(2) 0.17444(11) 0.34646(8) 0.0273 1.0000 Uani . . . . . . N101 N 0.2934(2) 0.72529(11) 0.06600(8) 0.0275 1.0000 Uani . . . . . . N102 N 0.3843(2) 0.83242(11) 0.15031(8) 0.0275 1.0000 Uani . . . . . . O1 O 0.78968(18) 0.32579(10) 0.29386(7) 0.0339 1.0000 Uani . . . . . . O101 O 0.20949(18) 0.68282(10) 0.20534(7) 0.0332 1.0000 Uani . . . . . . C1 C 0.8392(3) 0.21041(14) 0.45363(10) 0.0303 1.0000 Uani . . . . . . C2 C 0.8553(3) 0.14068(14) 0.42624(11) 0.0320 1.0000 Uani . . . . . . C3 C 0.9516(3) 0.12097(14) 0.38071(10) 0.0305 1.0000 Uani . . . . . . C4 C 0.7503(3) 0.20216(17) 0.51071(12) 0.0426 1.0000 Uani . . . . . . C5 C 0.9636(3) 0.03234(15) 0.37200(14) 0.0476 1.0000 Uani . . . . . . C6 C 0.8957(3) 0.33828(14) 0.47193(10) 0.0306 1.0000 Uani . . . . . . C7 C 0.9990(3) 0.32326(15) 0.52097(11) 0.0349 1.0000 Uani . . . . . . C8 C 0.9879(3) 0.37801(17) 0.56052(12) 0.0434 1.0000 Uani . . . . . . C9 C 0.8816(4) 0.44710(18) 0.55165(13) 0.0500 1.0000 Uani . . . . . . C10 C 0.7866(3) 0.46353(17) 0.50164(13) 0.0450 1.0000 Uani . . . . . . C11 C 0.7913(3) 0.41052(15) 0.46061(11) 0.0358 1.0000 Uani . . . . . . C12 C 1.1265(3) 0.25236(16) 0.52987(11) 0.0397 1.0000 Uani . . . . . . C13 C 1.2769(4) 0.2843(2) 0.52224(17) 0.0625 1.0000 Uani . . . . . . C14 C 1.1244(4) 0.1952(2) 0.59177(16) 0.0675 1.0000 Uani . . . . . . C15 C 0.6819(3) 0.43040(16) 0.40697(12) 0.0404 1.0000 Uani . . . . . . C16 C 0.5288(4) 0.4045(3) 0.42473(19) 0.0803 1.0000 Uani . . . . . . C17 C 0.6689(5) 0.5205(2) 0.37522(18) 0.0775 1.0000 Uani . . . . . . C18 C 1.1499(3) 0.14461(13) 0.31086(10) 0.0290 1.0000 Uani . . . . . . C19 C 1.2904(3) 0.11068(14) 0.33901(11) 0.0333 1.0000 Uani . . . . . . C20 C 1.4088(3) 0.08695(16) 0.30360(12) 0.0409 1.0000 Uani . . . . . . C21 C 1.3921(3) 0.09604(16) 0.24193(13) 0.0431 1.0000 Uani . . . . . . C22 C 1.2546(3) 0.12992(16) 0.21487(12) 0.0403 1.0000 Uani . . . . . . C23 C 1.1323(3) 0.15510(14) 0.24786(11) 0.0337 1.0000 Uani . . . . . . C24 C 1.3157(3) 0.09996(17) 0.40618(12) 0.0417 1.0000 Uani . . . . . . C25 C 1.4317(4) 0.1509(2) 0.42161(14) 0.0558 1.0000 Uani . . . . . . C26 C 1.3619(6) 0.0096(2) 0.43503(17) 0.0946 1.0000 Uani . . . . . . C27 C 0.9825(3) 0.18956(17) 0.21603(11) 0.0425 1.0000 Uani . . . . . . C28 C 0.9968(4) 0.2571(2) 0.16113(13) 0.0607 1.0000 Uani . . . . . . C29 C 0.9055(4) 0.1209(2) 0.19804(18) 0.0704 1.0000 Uani . . . . . . C30 C 0.6631(3) 0.27764(16) 0.30317(12) 0.0398 1.0000 Uani . . . . . . C31 C 0.5585(4) 0.31052(19) 0.24959(15) 0.0573 1.0000 Uani . . . . . . C32 C 0.5815(4) 0.40011(19) 0.23505(16) 0.0576 1.0000 Uani . . . . . . C33 C 0.7473(3) 0.39910(16) 0.24704(12) 0.0422 1.0000 Uani . . . . . . C101 C 0.2045(2) 0.79546(14) 0.04476(10) 0.0275 1.0000 Uani . . . . . . C102 C 0.1912(3) 0.86561(14) 0.07156(10) 0.0290 1.0000 Uani . . . . . . C103 C 0.2808(3) 0.88568(13) 0.11618(10) 0.0280 1.0000 Uani . . . . . . C104 C 0.1134(3) 0.80458(16) -0.01288(11) 0.0369 1.0000 Uani . . . . . . C105 C 0.2553(3) 0.97498(14) 0.12351(12) 0.0401 1.0000 Uani . . . . . . C106 C 0.3147(3) 0.66458(14) 0.02798(10) 0.0302 1.0000 Uani . . . . . . C107 C 0.4107(3) 0.67590(15) -0.02113(11) 0.0347 1.0000 Uani . . . . . . C108 C 0.4234(3) 0.61866(17) -0.05916(12) 0.0444 1.0000 Uani . . . . . . C109 C 0.3456(4) 0.55120(18) -0.04886(13) 0.0501 1.0000 Uani . . . . . . C110 C 0.2591(3) 0.53811(17) 0.00132(13) 0.0450 1.0000 Uani . . . . . . C111 C 0.2418(3) 0.59343(15) 0.04105(11) 0.0347 1.0000 Uani . . . . . . C112 C 0.5082(3) 0.74514(16) -0.03257(12) 0.0390 1.0000 Uani . . . . . . C113 C 0.6734(3) 0.7095(2) -0.01941(16) 0.0588 1.0000 Uani . . . . . . C114 C 0.4914(4) 0.7952(2) -0.09652(14) 0.0576 1.0000 Uani . . . . . . C115 C 0.1427(3) 0.57625(15) 0.09526(12) 0.0382 1.0000 Uani . . . . . . C116 C -0.0226(3) 0.6030(3) 0.07809(17) 0.0667 1.0000 Uani . . . . . . C117 C 0.1690(5) 0.48680(19) 0.12800(17) 0.0718 1.0000 Uani . . . . . . C118 C 0.4906(3) 0.86302(13) 0.18548(10) 0.0298 1.0000 Uani . . . . . . C119 C 0.6129(3) 0.89822(14) 0.15661(11) 0.0338 1.0000 Uani . . . . . . C120 C 0.7202(3) 0.92261(16) 0.19173(12) 0.0416 1.0000 Uani . . . . . . C121 C 0.7090(3) 0.91252(17) 0.25371(13) 0.0482 1.0000 Uani . . . . . . C122 C 0.5890(3) 0.87836(16) 0.28116(12) 0.0446 1.0000 Uani . . . . . . C123 C 0.4784(3) 0.85292(15) 0.24821(11) 0.0346 1.0000 Uani . . . . . . C124 C 0.6341(3) 0.90848(16) 0.08919(11) 0.0382 1.0000 Uani . . . . . . C125 C 0.7651(4) 0.8477(2) 0.07548(16) 0.0598 1.0000 Uani . . . . . . C126 C 0.6590(5) 0.9960(2) 0.05969(15) 0.0673 1.0000 Uani . . . . . . C127 C 0.3458(3) 0.81683(16) 0.28080(11) 0.0410 1.0000 Uani . . . . . . C128 C 0.3950(4) 0.7513(2) 0.33660(14) 0.0666 1.0000 Uani . . . . . . C129 C 0.2310(4) 0.8846(2) 0.29745(19) 0.0714 1.0000 Uani . . . . . . C130 C 0.0606(3) 0.73189(16) 0.19671(12) 0.0402 1.0000 Uani . . . . . . C131 C -0.0293(4) 0.69877(19) 0.25007(15) 0.0560 1.0000 Uani . . . . . . C132 C 0.0358(3) 0.60895(18) 0.26459(15) 0.0549 1.0000 Uani . . . . . . C133 C 0.2018(3) 0.61022(16) 0.25279(12) 0.0430 1.0000 Uani . . . . . . H1 H 1.236(4) 0.428(2) 0.3060(15) 0.065(10) 1.0000 Uiso . . . . . . H2 H 1.038(4) 0.413(2) 0.3341(16) 0.074(11) 1.0000 Uiso . . . . . . H3 H 1.120(4) 0.3493(19) 0.2818(15) 0.062(9) 1.0000 Uiso . . . . . . H4 H 1.189(4) 0.332(2) 0.3583(15) 0.068(10) 1.0000 Uiso . . . . . . H5 H 0.694(3) 0.5765(19) 0.1979(14) 0.056(9) 1.0000 Uiso . . . . . . H6 H 0.550(4) 0.656(2) 0.2181(15) 0.065(10) 1.0000 Uiso . . . . . . H7 H 0.609(4) 0.672(2) 0.1410(18) 0.085(12) 1.0000 Uiso . . . . . . H8 H 0.500(4) 0.5946(19) 0.1614(14) 0.059(9) 1.0000 Uiso . . . . . . H21 H 0.7942 0.0988 0.4432 0.0417 1.0000 Uiso R . . . . . H41 H 0.6740 0.1642 0.5096 0.0657 1.0000 Uiso R . . . . . H42 H 0.8185 0.1812 0.5453 0.0674 1.0000 Uiso R . . . . . H43 H 0.6991 0.2556 0.5158 0.0666 1.0000 Uiso R . . . . . H51 H 0.9857 -0.0050 0.4103 0.0771 1.0000 Uiso R . . . . . H52 H 1.0403 0.0202 0.3435 0.0765 1.0000 Uiso R . . . . . H53 H 0.8669 0.0233 0.3572 0.0766 1.0000 Uiso R . . . . . H81 H 1.0587 0.3678 0.5946 0.0578 1.0000 Uiso R . . . . . H91 H 0.8738 0.4840 0.5800 0.0634 1.0000 Uiso R . . . . . H101 H 0.7151 0.5135 0.4948 0.0547 1.0000 Uiso R . . . . . H121 H 1.1121 0.2172 0.4990 0.0478 1.0000 Uiso R . . . . . H131 H 1.3581 0.2382 0.5266 0.0943 1.0000 Uiso R . . . . . H132 H 1.2921 0.3149 0.5545 0.0939 1.0000 Uiso R . . . . . H133 H 1.2802 0.3210 0.4825 0.0944 1.0000 Uiso R . . . . . H141 H 1.2028 0.1481 0.5925 0.1061 1.0000 Uiso R . . . . . H142 H 1.1455 0.2263 0.6232 0.1062 1.0000 Uiso R . . . . . H143 H 1.0249 0.1767 0.5961 0.1063 1.0000 Uiso R . . . . . H151 H 0.7217 0.3980 0.3760 0.0520 1.0000 Uiso R . . . . . H161 H 0.4646 0.4118 0.3884 0.1261 1.0000 Uiso R . . . . . H162 H 0.4849 0.4409 0.4508 0.1262 1.0000 Uiso R . . . . . H163 H 0.5384 0.3469 0.4463 0.1266 1.0000 Uiso R . . . . . H171 H 0.6077 0.5254 0.3388 0.1208 1.0000 Uiso R . . . . . H172 H 0.6194 0.5542 0.4024 0.1213 1.0000 Uiso R . . . . . H173 H 0.7711 0.5341 0.3661 0.1212 1.0000 Uiso R . . . . . H201 H 1.5063 0.0634 0.3227 0.0516 1.0000 Uiso R . . . . . H211 H 1.4744 0.0797 0.2178 0.0547 1.0000 Uiso R . . . . . H221 H 1.2426 0.1358 0.1720 0.0512 1.0000 Uiso R . . . . . H241 H 1.2191 0.1191 0.4239 0.0535 1.0000 Uiso R . . . . . H251 H 1.4448 0.1420 0.4654 0.0864 1.0000 Uiso R . . . . . H252 H 1.5255 0.1337 0.4023 0.0861 1.0000 Uiso R . . . . . H253 H 1.3963 0.2086 0.4055 0.0862 1.0000 Uiso R . . . . . H261 H 1.3595 0.0047 0.4784 0.1408 1.0000 Uiso R . . . . . H262 H 1.4631 -0.0073 0.4223 0.1414 1.0000 Uiso R . . . . . H263 H 1.2905 -0.0235 0.4222 0.1409 1.0000 Uiso R . . . . . H271 H 0.9168 0.2151 0.2453 0.0535 1.0000 Uiso R . . . . . H281 H 0.8950 0.2804 0.1450 0.0943 1.0000 Uiso R . . . . . H282 H 1.0476 0.2992 0.1747 0.0941 1.0000 Uiso R . . . . . H283 H 1.0562 0.2326 0.1309 0.0941 1.0000 Uiso R . . . . . H291 H 0.8063 0.1437 0.1804 0.1079 1.0000 Uiso R . . . . . H292 H 0.9681 0.0961 0.1695 0.1084 1.0000 Uiso R . . . . . H293 H 0.8935 0.0804 0.2344 0.1082 1.0000 Uiso R . . . . . H301 H 0.6162 0.2868 0.3422 0.0491 1.0000 Uiso R . . . . . H302 H 0.6997 0.2180 0.3052 0.0509 1.0000 Uiso R . . . . . H311 H 0.4521 0.3022 0.2584 0.0704 1.0000 Uiso R . . . . . H312 H 0.5909 0.2840 0.2150 0.0706 1.0000 Uiso R . . . . . H321 H 0.5217 0.4333 0.2621 0.0722 1.0000 Uiso R . . . . . H322 H 0.5561 0.4248 0.1919 0.0715 1.0000 Uiso R . . . . . H331 H 0.7702 0.4484 0.2629 0.0538 1.0000 Uiso R . . . . . H332 H 0.8037 0.3926 0.2102 0.0539 1.0000 Uiso R . . . . . H1021 H 0.1097 0.9082 0.0546 0.0377 1.0000 Uiso R . . . . . H1041 H 0.0299 0.8497 -0.0166 0.0587 1.0000 Uiso R . . . . . H1042 H 0.1766 0.8152 -0.0480 0.0588 1.0000 Uiso R . . . . . H1043 H 0.0731 0.7537 -0.0149 0.0587 1.0000 Uiso R . . . . . H1051 H 0.1558 1.0010 0.1062 0.0644 1.0000 Uiso R . . . . . H1052 H 0.3348 1.0030 0.1025 0.0651 1.0000 Uiso R . . . . . H1053 H 0.2620 0.9782 0.1656 0.0639 1.0000 Uiso R . . . . . H1081 H 0.4896 0.6269 -0.0934 0.0566 1.0000 Uiso R . . . . . H1091 H 0.3528 0.5138 -0.0769 0.0606 1.0000 Uiso R . . . . . H1101 H 0.2084 0.4888 0.0097 0.0556 1.0000 Uiso R . . . . . H1121 H 0.4764 0.7841 -0.0045 0.0480 1.0000 Uiso R . . . . . H1131 H 0.7373 0.7537 -0.0248 0.0914 1.0000 Uiso R . . . . . H1132 H 0.6855 0.6805 0.0226 0.0909 1.0000 Uiso R . . . . . H1133 H 0.7071 0.6712 -0.0462 0.0913 1.0000 Uiso R . . . . . H1141 H 0.5498 0.8417 -0.0996 0.0909 1.0000 Uiso R . . . . . H1142 H 0.3840 0.8145 -0.1053 0.0912 1.0000 Uiso R . . . . . H1143 H 0.5286 0.7596 -0.1249 0.0911 1.0000 Uiso R . . . . . H1151 H 0.1688 0.6101 0.1252 0.0478 1.0000 Uiso R . . . . . H1161 H -0.0837 0.5942 0.1145 0.1041 1.0000 Uiso R . . . . . H1162 H -0.0416 0.6618 0.0585 0.1046 1.0000 Uiso R . . . . . H1163 H -0.0550 0.5700 0.0502 0.1041 1.0000 Uiso R . . . . . H1171 H 0.1120 0.4816 0.1649 0.1107 1.0000 Uiso R . . . . . H1172 H 0.2767 0.4716 0.1370 0.1113 1.0000 Uiso R . . . . . H1173 H 0.1323 0.4537 0.1012 0.1115 1.0000 Uiso R . . . . . H1201 H 0.8055 0.9472 0.1729 0.0526 1.0000 Uiso R . . . . . H1211 H 0.7857 0.9287 0.2774 0.0596 1.0000 Uiso R . . . . . H1221 H 0.5825 0.8714 0.3239 0.0553 1.0000 Uiso R . . . . . H1241 H 0.5400 0.8964 0.0702 0.0493 1.0000 Uiso R . . . . . H1251 H 0.7726 0.8537 0.0320 0.0923 1.0000 Uiso R . . . . . H1252 H 0.8571 0.8599 0.0936 0.0922 1.0000 Uiso R . . . . . H1253 H 0.7466 0.7925 0.0936 0.0921 1.0000 Uiso R . . . . . H1261 H 0.6611 1.0003 0.0164 0.1047 1.0000 Uiso R . . . . . H1262 H 0.7572 1.0071 0.0741 0.1053 1.0000 Uiso R . . . . . H1263 H 0.5778 1.0359 0.0696 0.1049 1.0000 Uiso R . . . . . H1271 H 0.2983 0.7886 0.2514 0.0502 1.0000 Uiso R . . . . . H1281 H 0.3095 0.7246 0.3532 0.1051 1.0000 Uiso R . . . . . H1282 H 0.4354 0.7784 0.3668 0.1052 1.0000 Uiso R . . . . . H1283 H 0.4751 0.7106 0.3259 0.1051 1.0000 Uiso R . . . . . H1291 H 0.1462 0.8610 0.3172 0.1098 1.0000 Uiso R . . . . . H1292 H 0.2830 0.9124 0.3244 0.1105 1.0000 Uiso R . . . . . H1293 H 0.1934 0.9226 0.2602 0.1101 1.0000 Uiso R . . . . . H1301 H 0.0721 0.7913 0.1952 0.0528 1.0000 Uiso R . . . . . H1302 H 0.0178 0.7222 0.1580 0.0510 1.0000 Uiso R . . . . . H1311 H -0.0078 0.7243 0.2849 0.0716 1.0000 Uiso R . . . . . H1312 H -0.1397 0.7069 0.2414 0.0717 1.0000 Uiso R . . . . . H1321 H 0.0191 0.5832 0.3071 0.0686 1.0000 Uiso R . . . . . H1322 H -0.0078 0.5792 0.2353 0.0690 1.0000 Uiso R . . . . . H1331 H 0.2564 0.6178 0.2895 0.0546 1.0000 Uiso R . . . . . H1332 H 0.2492 0.5599 0.2378 0.0545 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 Mg1 0.0323(4) 0.0255(4) 0.0250(4) -0.0039(3) 0.0028(3) -0.0081(3) Mg101 0.0308(4) 0.0265(4) 0.0254(4) -0.0049(3) -0.0016(3) -0.0051(3) B1 0.0430(17) 0.0386(16) 0.0509(19) 0.0014(14) 0.0033(14) -0.0168(14) B101 0.0364(16) 0.0403(16) 0.0510(19) 0.0014(14) -0.0053(14) 0.0029(13) N1 0.0336(10) 0.0289(9) 0.0264(9) -0.0078(7) 0.0032(8) -0.0106(8) N2 0.0314(10) 0.0290(9) 0.0234(9) -0.0068(7) 0.0025(7) -0.0084(8) N101 0.0278(9) 0.0299(10) 0.0257(9) -0.0076(7) -0.0011(7) -0.0037(8) N102 0.0313(10) 0.0286(9) 0.0232(9) -0.0056(7) -0.0014(7) -0.0056(8) O1 0.0361(9) 0.0304(8) 0.0328(9) 0.0004(7) -0.0026(7) -0.0052(7) O101 0.0359(9) 0.0316(8) 0.0312(9) -0.0006(7) 0.0019(7) -0.0094(7) C1 0.0333(12) 0.0331(12) 0.0256(11) -0.0050(9) 0.0024(9) -0.0095(10) C2 0.0389(13) 0.0297(11) 0.0296(12) -0.0034(9) 0.0038(10) -0.0158(10) C3 0.0347(12) 0.0273(11) 0.0308(12) -0.0049(9) -0.0028(9) -0.0098(9) C4 0.0497(15) 0.0472(15) 0.0375(14) -0.0131(11) 0.0152(12) -0.0236(12) C5 0.0615(18) 0.0305(13) 0.0564(17) -0.0155(12) 0.0158(14) -0.0164(12) C6 0.0346(12) 0.0336(12) 0.0275(11) -0.0101(9) 0.0087(9) -0.0127(10) C7 0.0426(14) 0.0366(13) 0.0292(12) -0.0101(10) 0.0041(10) -0.0136(11) C8 0.0533(16) 0.0481(15) 0.0343(14) -0.0162(11) 0.0025(12) -0.0152(13) C9 0.0636(18) 0.0505(16) 0.0440(16) -0.0252(13) 0.0098(13) -0.0133(14) C10 0.0493(16) 0.0412(14) 0.0494(16) -0.0200(12) 0.0112(13) -0.0075(12) C11 0.0368(13) 0.0356(13) 0.0382(13) -0.0121(10) 0.0083(10) -0.0088(10) C12 0.0482(15) 0.0394(14) 0.0347(13) -0.0127(11) -0.0045(11) -0.0090(11) C13 0.0490(18) 0.062(2) 0.078(2) -0.0150(17) 0.0111(16) -0.0102(15) C14 0.065(2) 0.060(2) 0.068(2) 0.0111(17) 0.0020(17) -0.0083(17) C15 0.0374(13) 0.0403(14) 0.0468(15) -0.0162(11) 0.0025(11) -0.0059(11) C16 0.0434(19) 0.127(4) 0.078(3) -0.031(2) 0.0057(17) -0.022(2) C17 0.109(3) 0.0447(18) 0.075(2) -0.0052(16) -0.036(2) -0.0057(19) C18 0.0360(12) 0.0234(10) 0.0297(12) -0.0071(9) 0.0036(9) -0.0087(9) C19 0.0342(13) 0.0310(12) 0.0351(12) -0.0034(9) 0.0005(10) -0.0103(10) C20 0.0378(14) 0.0363(13) 0.0466(15) -0.0033(11) 0.0027(11) -0.0040(11) C21 0.0418(15) 0.0419(14) 0.0457(15) -0.0107(12) 0.0109(12) -0.0024(12) C22 0.0492(15) 0.0393(13) 0.0332(13) -0.0098(10) 0.0046(11) -0.0048(12) C23 0.0407(13) 0.0311(12) 0.0302(12) -0.0080(9) 0.0009(10) -0.0048(10) C24 0.0331(13) 0.0557(16) 0.0353(14) -0.0036(12) -0.0037(10) -0.0100(12) C25 0.067(2) 0.0564(18) 0.0463(17) -0.0092(14) -0.0116(15) -0.0170(15) C26 0.159(4) 0.064(2) 0.057(2) 0.0217(18) -0.045(2) -0.048(3) C27 0.0463(15) 0.0517(16) 0.0284(13) -0.0128(11) -0.0042(11) 0.0052(12) C28 0.073(2) 0.0619(19) 0.0399(16) -0.0017(14) -0.0113(15) 0.0058(17) C29 0.059(2) 0.077(2) 0.077(2) -0.0152(19) -0.0199(18) -0.0138(18) C30 0.0372(13) 0.0424(14) 0.0410(14) -0.0067(11) -0.0006(11) -0.0113(11) C31 0.0543(18) 0.0537(18) 0.062(2) -0.0071(15) -0.0177(15) -0.0082(14) C32 0.0541(18) 0.0529(17) 0.0617(19) -0.0012(15) -0.0191(15) -0.0053(14) C33 0.0495(15) 0.0365(13) 0.0356(14) 0.0028(11) -0.0042(11) -0.0014(12) C101 0.0244(11) 0.0346(12) 0.0240(11) -0.0053(9) 0.0015(8) -0.0063(9) C102 0.0297(11) 0.0287(11) 0.0277(11) -0.0028(9) -0.0015(9) -0.0040(9) C103 0.0326(12) 0.0262(11) 0.0264(11) -0.0068(9) 0.0047(9) -0.0057(9) C104 0.0365(13) 0.0444(14) 0.0298(12) -0.0085(10) -0.0081(10) -0.0026(11) C105 0.0500(15) 0.0295(12) 0.0416(14) -0.0110(10) -0.0044(11) -0.0016(11) C106 0.0305(12) 0.0343(12) 0.0281(11) -0.0114(9) -0.0045(9) -0.0042(9) C107 0.0342(13) 0.0400(13) 0.0312(12) -0.0126(10) -0.0025(10) -0.0013(10) C108 0.0468(15) 0.0533(16) 0.0380(14) -0.0218(12) 0.0028(12) -0.0055(13) C109 0.0614(18) 0.0506(16) 0.0458(16) -0.0280(13) 0.0016(13) -0.0069(14) C110 0.0505(16) 0.0405(14) 0.0499(16) -0.0215(12) -0.0041(13) -0.0093(12) C111 0.0332(12) 0.0373(13) 0.0360(13) -0.0125(10) -0.0038(10) -0.0051(10) C112 0.0383(14) 0.0473(15) 0.0353(13) -0.0148(11) 0.0062(10) -0.0095(11) C113 0.0406(16) 0.070(2) 0.069(2) -0.0165(17) -0.0010(14) -0.0132(15) C114 0.0637(19) 0.0651(19) 0.0439(16) -0.0033(14) 0.0031(14) -0.0182(16) C115 0.0404(14) 0.0360(13) 0.0426(14) -0.0127(11) 0.0023(11) -0.0139(11) C116 0.0391(16) 0.099(3) 0.067(2) -0.0251(19) 0.0022(15) -0.0151(17) C117 0.103(3) 0.0434(17) 0.068(2) -0.0072(15) 0.024(2) -0.0101(18) C118 0.0345(12) 0.0264(11) 0.0299(12) -0.0082(9) -0.0027(9) -0.0047(9) C119 0.0351(13) 0.0320(12) 0.0353(13) -0.0081(10) -0.0013(10) -0.0060(10) C120 0.0381(14) 0.0416(14) 0.0477(15) -0.0106(12) -0.0013(11) -0.0119(11) C121 0.0503(16) 0.0512(16) 0.0477(16) -0.0168(13) -0.0141(13) -0.0132(13) C122 0.0590(17) 0.0455(15) 0.0333(13) -0.0137(11) -0.0094(12) -0.0127(13) C123 0.0421(14) 0.0332(12) 0.0299(12) -0.0096(10) -0.0033(10) -0.0058(10) C124 0.0342(13) 0.0451(14) 0.0369(13) -0.0065(11) 0.0043(10) -0.0138(11) C125 0.0555(19) 0.068(2) 0.058(2) -0.0169(16) 0.0193(15) -0.0075(16) C126 0.094(3) 0.0522(18) 0.0534(19) 0.0044(15) 0.0060(18) -0.0244(18) C127 0.0556(16) 0.0449(14) 0.0274(12) -0.0120(10) 0.0048(11) -0.0171(12) C128 0.087(2) 0.070(2) 0.0413(17) 0.0028(15) 0.0077(16) -0.0218(19) C129 0.066(2) 0.066(2) 0.086(3) -0.0182(19) 0.034(2) -0.0153(18) C130 0.0368(14) 0.0415(14) 0.0414(14) -0.0067(11) 0.0035(11) -0.0036(11) C131 0.0505(17) 0.0555(18) 0.0601(19) -0.0048(15) 0.0165(14) -0.0089(14) C132 0.0567(18) 0.0516(17) 0.0542(18) 0.0002(14) 0.0185(14) -0.0140(14) C133 0.0529(16) 0.0376(13) 0.0353(14) 0.0043(11) 0.0036(12) -0.0109(12) _refine_ls_extinction_method None _oxford_refine_ls_scale 3.96(6) loop_ _oxford_twin_element_scale_factors 0.71(2) 0.267(8) 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 Mg1 . N1 . 2.049(2) yes Mg1 . N2 . 2.040(2) yes Mg1 . O1 . 2.0474(18) yes Mg1 . H2 . 2.03(3) no Mg1 . H3 . 2.08(3) no Mg1 . H4 . 2.05(3) no Mg101 . N101 . 2.053(2) yes Mg101 . N102 . 2.043(2) yes Mg101 . O101 . 2.0498(17) yes Mg101 . H6 . 2.10(3) no Mg101 . H7 . 2.03(4) no Mg101 . H8 . 2.02(3) no B1 . H1 . 1.14(3) no B1 . H2 . 1.12(4) no B1 . H3 . 1.15(3) no B1 . H4 . 1.14(3) no B101 . H5 . 1.12(3) no B101 . H6 . 1.15(3) no B101 . H7 . 1.13(4) no B101 . H8 . 1.13(3) no N1 . C1 . 1.330(3) yes N1 . C6 . 1.441(3) yes N2 . C3 . 1.335(3) yes N2 . C18 . 1.436(3) yes N101 . C101 . 1.335(3) yes N101 . C106 . 1.443(3) yes N102 . C103 . 1.332(3) yes N102 . C118 . 1.440(3) yes O1 . C30 . 1.461(3) yes O1 . C33 . 1.467(3) yes O101 . C130 . 1.463(3) yes O101 . C133 . 1.467(3) yes C1 . C2 . 1.410(3) yes C1 . C4 . 1.510(3) yes C2 . C3 . 1.403(3) yes C2 . H21 . 0.963 no C3 . C5 . 1.518(3) yes C4 . H41 . 0.991 no C4 . H42 . 0.975 no C4 . H43 . 0.976 no C5 . H51 . 0.971 no C5 . H52 . 0.971 no C5 . H53 . 0.966 no C6 . C7 . 1.408(3) yes C6 . C11 . 1.409(3) yes C7 . C8 . 1.390(3) yes C7 . C12 . 1.518(4) yes C8 . C9 . 1.380(4) yes C8 . H81 . 0.972 no C9 . C10 . 1.379(4) yes C9 . H91 . 0.966 no C10 . C11 . 1.396(4) yes C10 . H101 . 0.971 no C11 . C15 . 1.519(4) yes C12 . C13 . 1.505(4) yes C12 . C14 . 1.540(4) yes C12 . H121 . 1.012 no C13 . H131 . 0.978 no C13 . H132 . 0.986 no C13 . H133 . 0.990 no C14 . H141 . 0.983 no C14 . H142 . 0.987 no C14 . H143 . 0.976 no C15 . C16 . 1.517(4) yes C15 . C17 . 1.528(4) yes C15 . H151 . 1.002 no C16 . H161 . 0.982 no C16 . H162 . 0.974 no C16 . H163 . 0.984 no C17 . H171 . 0.973 no C17 . H172 . 0.979 no C17 . H173 . 0.981 no C18 . C19 . 1.410(3) yes C18 . C23 . 1.410(3) yes C19 . C20 . 1.390(4) yes C19 . C24 . 1.511(3) yes C20 . C21 . 1.381(4) yes C20 . H201 . 0.974 no C21 . C22 . 1.378(4) yes C21 . H211 . 0.959 no C22 . C23 . 1.389(4) yes C22 . H221 . 0.962 no C23 . C27 . 1.513(4) yes C24 . C25 . 1.500(4) yes C24 . C26 . 1.528(4) yes C24 . H241 . 0.993 no C25 . H251 . 0.979 no C25 . H252 . 0.980 no C25 . H253 . 0.975 no C26 . H261 . 0.971 no C26 . H262 . 0.974 no C26 . H263 . 0.973 no C27 . C28 . 1.529(4) yes C27 . C29 . 1.525(4) yes C27 . H271 . 1.005 no C28 . H281 . 0.984 no C28 . H282 . 0.977 no C28 . H283 . 0.984 no C29 . H291 . 0.973 no C29 . H292 . 0.972 no C29 . H293 . 0.977 no C30 . C31 . 1.505(4) yes C30 . H301 . 1.006 no C30 . H302 . 0.999 no C31 . C32 . 1.508(4) yes C31 . H311 . 0.993 no C31 . H312 . 0.996 no C32 . C33 . 1.503(4) yes C32 . H321 . 1.009 no C32 . H322 . 1.001 no C33 . H331 . 1.001 no C33 . H332 . 0.991 no C101 . C102 . 1.409(3) yes C101 . C104 . 1.511(3) yes C102 . C103 . 1.403(3) yes C102 . H1021 . 0.974 no C103 . C105 . 1.518(3) yes C104 . H1041 . 0.981 no C104 . H1042 . 0.977 no C104 . H1043 . 0.972 no C105 . H1051 . 0.985 no C105 . H1052 . 0.974 no C105 . H1053 . 0.967 no C106 . C107 . 1.403(3) yes C106 . C111 . 1.408(3) yes C107 . C108 . 1.396(3) yes C107 . C112 . 1.517(3) yes C108 . C109 . 1.379(4) yes C108 . H1081 . 0.975 no C109 . C110 . 1.373(4) yes C109 . H1091 . 0.968 no C110 . C111 . 1.401(3) yes C110 . H1101 . 0.976 no C111 . C115 . 1.518(4) yes C112 . C113 . 1.527(4) yes C112 . C114 . 1.525(4) yes C112 . H1121 . 1.008 no C113 . H1131 . 0.978 no C113 . H1132 . 0.982 no C113 . H1133 . 0.982 no C114 . H1141 . 0.980 no C114 . H1142 . 0.980 no C114 . H1143 . 0.986 no C115 . C116 . 1.516(4) yes C115 . C117 . 1.524(4) yes C115 . H1151 . 1.005 no C116 . H1161 . 0.986 no C116 . H1162 . 0.989 no C116 . H1163 . 0.979 no C117 . H1171 . 0.974 no C117 . H1172 . 0.974 no C117 . H1173 . 0.975 no C118 . C119 . 1.409(3) yes C118 . C123 . 1.404(3) yes C119 . C120 . 1.392(3) yes C119 . C124 . 1.518(3) yes C120 . C121 . 1.386(4) yes C120 . H1201 . 0.972 no C121 . C122 . 1.372(4) yes C121 . H1211 . 0.965 no C122 . C123 . 1.393(3) yes C122 . H1221 . 0.955 no C123 . C127 . 1.524(4) yes C124 . C125 . 1.521(4) yes C124 . C126 . 1.529(4) yes C124 . H1241 . 1.004 no C125 . H1251 . 0.974 no C125 . H1252 . 0.980 no C125 . H1253 . 0.967 no C126 . H1261 . 0.969 no C126 . H1262 . 0.987 no C126 . H1263 . 0.977 no C127 . C128 . 1.529(4) yes C127 . C129 . 1.530(4) yes C127 . H1271 . 1.007 no C128 . H1281 . 0.973 no C128 . H1282 . 0.980 no C128 . H1283 . 0.986 no C129 . H1291 . 0.968 no C129 . H1292 . 0.982 no C129 . H1293 . 0.985 no C130 . C131 . 1.506(4) yes C130 . H1301 . 1.003 no C130 . H1302 . 1.004 no C131 . C132 . 1.511(4) yes C131 . H1311 . 0.994 no C131 . H1312 . 0.993 no C132 . C133 . 1.509(4) yes C132 . H1321 . 0.996 no C132 . H1322 . 1.006 no C133 . H1331 . 0.999 no C133 . H1332 . 1.008 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 N1 . Mg1 . N2 . 94.68(8) yes N1 . Mg1 . O1 . 103.23(8) yes N2 . Mg1 . O1 . 100.54(8) yes N1 . Mg1 . H2 . 104.1(10) no N2 . Mg1 . H2 . 151.4(10) no O1 . Mg1 . H2 . 96.0(10) no N1 . Mg1 . H3 . 152.5(9) no N2 . Mg1 . H3 . 102.3(9) no O1 . Mg1 . H3 . 94.8(9) no H2 . Mg1 . H3 . 52.9(13) no N1 . Mg1 . H4 . 103.9(10) no N2 . Mg1 . H4 . 102.8(9) no O1 . Mg1 . H4 . 142.3(10) no H2 . Mg1 . H4 . 52.1(13) no H3 . Mg1 . H4 . 51.5(13) no N101 . Mg101 . N102 . 95.22(8) yes N101 . Mg101 . O101 . 102.95(7) yes N102 . Mg101 . O101 . 101.35(8) yes N101 . Mg101 . H6 . 153.0(9) no N102 . Mg101 . H6 . 102.2(9) no O101 . Mg101 . H6 . 93.8(9) no N101 . Mg101 . H7 . 104.5(11) no N102 . Mg101 . H7 . 102.5(11) no O101 . Mg101 . H7 . 141.5(11) no H6 . Mg101 . H7 . 51.8(14) no N101 . Mg101 . H8 . 101.9(9) no N102 . Mg101 . H8 . 150.4(9) no O101 . Mg101 . H8 . 98.1(9) no H6 . Mg101 . H8 . 54.2(12) no H7 . Mg101 . H8 . 49.9(13) no H1 . B1 . H2 . 115(2) no H1 . B1 . H3 . 113(2) no H2 . B1 . H3 . 107(2) no H1 . B1 . H4 . 112(2) no H2 . B1 . H4 . 105(2) no H3 . B1 . H4 . 103(2) no H5 . B101 . H6 . 110(2) no H5 . B101 . H7 . 118(2) no H6 . B101 . H7 . 105(2) no H5 . B101 . H8 . 115(2) no H6 . B101 . H8 . 111(2) no H7 . B101 . H8 . 99(2) no Mg1 . N1 . C1 . 118.93(15) yes Mg1 . N1 . C6 . 124.11(14) yes C1 . N1 . C6 . 116.94(18) yes Mg1 . N2 . C3 . 119.27(15) yes Mg1 . N2 . C18 . 121.16(14) yes C3 . N2 . C18 . 119.55(19) yes Mg101 . N101 . C101 . 118.17(15) yes Mg101 . N101 . C106 . 124.28(14) yes C101 . N101 . C106 . 117.54(18) yes Mg101 . N102 . C103 . 118.71(15) yes Mg101 . N102 . C118 . 122.14(14) yes C103 . N102 . C118 . 119.15(18) yes Mg1 . O1 . C30 . 122.30(14) yes Mg1 . O1 . C33 . 128.14(15) yes C30 . O1 . C33 . 109.16(18) yes Mg101 . O101 . C130 . 122.73(13) yes Mg101 . O101 . C133 . 127.89(15) yes C130 . O101 . C133 . 109.04(18) yes N1 . C1 . C2 . 124.3(2) yes N1 . C1 . C4 . 120.4(2) yes C2 . C1 . C4 . 115.3(2) yes C1 . C2 . C3 . 130.3(2) yes C1 . C2 . H21 . 114.3 no C3 . C2 . H21 . 115.3 no C2 . C3 . N2 . 124.1(2) yes C2 . C3 . C5 . 115.5(2) yes N2 . C3 . C5 . 120.4(2) yes C1 . C4 . H41 . 110.2 no C1 . C4 . H42 . 109.7 no H41 . C4 . H42 . 109.7 no C1 . C4 . H43 . 110.8 no H41 . C4 . H43 . 108.9 no H42 . C4 . H43 . 107.4 no C3 . C5 . H51 . 110.1 no C3 . C5 . H52 . 112.2 no H51 . C5 . H52 . 109.5 no C3 . C5 . H53 . 108.1 no H51 . C5 . H53 . 107.9 no H52 . C5 . H53 . 109.0 no N1 . C6 . C7 . 119.5(2) yes N1 . C6 . C11 . 119.8(2) yes C7 . C6 . C11 . 120.6(2) yes C6 . C7 . C8 . 118.5(2) yes C6 . C7 . C12 . 122.2(2) yes C8 . C7 . C12 . 119.2(2) yes C7 . C8 . C9 . 121.5(3) yes C7 . C8 . H81 . 118.8 no C9 . C8 . H81 . 119.7 no C8 . C9 . C10 . 119.4(3) yes C8 . C9 . H91 . 120.6 no C10 . C9 . H91 . 120.0 no C9 . C10 . C11 . 121.7(3) yes C9 . C10 . H101 . 118.9 no C11 . C10 . H101 . 119.4 no C6 . C11 . C10 . 118.0(2) yes C6 . C11 . C15 . 122.2(2) yes C10 . C11 . C15 . 119.7(2) yes C7 . C12 . C13 . 110.5(2) yes C7 . C12 . C14 . 112.7(2) yes C13 . C12 . C14 . 109.3(3) yes C7 . C12 . H121 . 108.0 no C13 . C12 . H121 . 110.1 no C14 . C12 . H121 . 106.1 no C12 . C13 . H131 . 109.9 no C12 . C13 . H132 . 108.9 no H131 . C13 . H132 . 107.2 no C12 . C13 . H133 . 110.3 no H131 . C13 . H133 . 110.6 no H132 . C13 . H133 . 109.8 no C12 . C14 . H141 . 107.9 no C12 . C14 . H142 . 108.6 no H141 . C14 . H142 . 110.5 no C12 . C14 . H143 . 107.7 no H141 . C14 . H143 . 110.3 no H142 . C14 . H143 . 111.7 no C11 . C15 . C16 . 111.0(3) yes C11 . C15 . C17 . 112.9(2) yes C16 . C15 . C17 . 111.8(3) yes C11 . C15 . H151 . 108.7 no C16 . C15 . H151 . 107.0 no C17 . C15 . H151 . 105.1 no C15 . C16 . H161 . 109.1 no C15 . C16 . H162 . 106.7 no H161 . C16 . H162 . 109.4 no C15 . C16 . H163 . 111.3 no H161 . C16 . H163 . 110.4 no H162 . C16 . H163 . 109.9 no C15 . C17 . H171 . 106.7 no C15 . C17 . H172 . 107.8 no H171 . C17 . H172 . 111.0 no C15 . C17 . H173 . 108.1 no H171 . C17 . H173 . 111.8 no H172 . C17 . H173 . 111.2 no N2 . C18 . C19 . 119.1(2) yes N2 . C18 . C23 . 120.8(2) yes C19 . C18 . C23 . 119.9(2) yes C18 . C19 . C20 . 118.7(2) yes C18 . C19 . C24 . 121.9(2) yes C20 . C19 . C24 . 119.4(2) yes C19 . C20 . C21 . 121.8(2) yes C19 . C20 . H201 . 119.2 no C21 . C20 . H201 . 119.0 no C20 . C21 . C22 . 119.0(2) yes C20 . C21 . H211 . 121.3 no C22 . C21 . H211 . 119.7 no C21 . C22 . C23 . 121.8(2) yes C21 . C22 . H221 . 119.1 no C23 . C22 . H221 . 119.1 no C18 . C23 . C22 . 118.8(2) yes C18 . C23 . C27 . 121.6(2) yes C22 . C23 . C27 . 119.6(2) yes C19 . C24 . C25 . 111.9(2) yes C19 . C24 . C26 . 111.5(3) yes C25 . C24 . C26 . 109.7(3) yes C19 . C24 . H241 . 108.0 no C25 . C24 . H241 . 107.5 no C26 . C24 . H241 . 108.0 no C24 . C25 . H251 . 109.2 no C24 . C25 . H252 . 107.3 no H251 . C25 . H252 . 111.7 no C24 . C25 . H253 . 108.3 no H251 . C25 . H253 . 110.2 no H252 . C25 . H253 . 110.0 no C24 . C26 . H261 . 108.3 no C24 . C26 . H262 . 108.4 no H261 . C26 . H262 . 110.9 no C24 . C26 . H263 . 109.1 no H261 . C26 . H263 . 109.6 no H262 . C26 . H263 . 110.4 no C23 . C27 . C28 . 112.9(2) yes C23 . C27 . C29 . 110.6(2) yes C28 . C27 . C29 . 110.2(3) yes C23 . C27 . H271 . 107.3 no C28 . C27 . H271 . 107.3 no C29 . C27 . H271 . 108.3 no C27 . C28 . H281 . 108.7 no C27 . C28 . H282 . 107.2 no H281 . C28 . H282 . 110.5 no C27 . C28 . H283 . 108.5 no H281 . C28 . H283 . 110.6 no H282 . C28 . H283 . 111.2 no C27 . C29 . H291 . 109.2 no C27 . C29 . H292 . 108.9 no H291 . C29 . H292 . 110.9 no C27 . C29 . H293 . 108.0 no H291 . C29 . H293 . 109.0 no H292 . C29 . H293 . 110.8 no O1 . C30 . C31 . 105.4(2) yes O1 . C30 . H301 . 107.1 no C31 . C30 . H301 . 112.8 no O1 . C30 . H302 . 110.1 no C31 . C30 . H302 . 110.8 no H301 . C30 . H302 . 110.5 no C30 . C31 . C32 . 102.4(2) yes C30 . C31 . H311 . 112.6 no C32 . C31 . H311 . 113.1 no C30 . C31 . H312 . 110.7 no C32 . C31 . H312 . 109.2 no H311 . C31 . H312 . 108.8 no C31 . C32 . C33 . 104.0(2) yes C31 . C32 . H321 . 111.9 no C33 . C32 . H321 . 109.4 no C31 . C32 . H322 . 111.6 no C33 . C32 . H322 . 109.7 no H321 . C32 . H322 . 110.1 no C32 . C33 . O1 . 105.0(2) yes C32 . C33 . H331 . 112.7 no O1 . C33 . H331 . 108.2 no C32 . C33 . H332 . 109.5 no O1 . C33 . H332 . 109.0 no H331 . C33 . H332 . 112.1 no N101 . C101 . C102 . 124.4(2) yes N101 . C101 . C104 . 120.1(2) yes C102 . C101 . C104 . 115.4(2) yes C101 . C102 . C103 . 130.6(2) yes C101 . C102 . H1021 . 114.2 no C103 . C102 . H1021 . 115.1 no C102 . C103 . N102 . 124.2(2) yes C102 . C103 . C105 . 115.6(2) yes N102 . C103 . C105 . 120.1(2) yes C101 . C104 . H1041 . 111.8 no C101 . C104 . H1042 . 111.0 no H1041 . C104 . H1042 . 108.2 no C101 . C104 . H1043 . 110.5 no H1041 . C104 . H1043 . 109.2 no H1042 . C104 . H1043 . 105.9 no C103 . C105 . H1051 . 109.8 no C103 . C105 . H1052 . 107.9 no H1051 . C105 . H1052 . 110.1 no C103 . C105 . H1053 . 110.1 no H1051 . C105 . H1053 . 110.4 no H1052 . C105 . H1053 . 108.4 no N101 . C106 . C107 . 119.8(2) yes N101 . C106 . C111 . 119.9(2) yes C107 . C106 . C111 . 120.3(2) yes C106 . C107 . C108 . 118.8(2) yes C106 . C107 . C112 . 122.6(2) yes C108 . C107 . C112 . 118.5(2) yes C107 . C108 . C109 . 121.4(3) yes C107 . C108 . H1081 . 118.6 no C109 . C108 . H1081 . 120.0 no C108 . C109 . C110 . 119.3(2) yes C108 . C109 . H1091 . 119.8 no C110 . C109 . H1091 . 120.9 no C109 . C110 . C111 . 121.9(3) yes C109 . C110 . H1101 . 119.2 no C111 . C110 . H1101 . 119.0 no C106 . C111 . C110 . 118.2(2) yes C106 . C111 . C115 . 122.4(2) yes C110 . C111 . C115 . 119.4(2) yes C107 . C112 . C113 . 109.4(2) yes C107 . C112 . C114 . 113.4(2) yes C113 . C112 . C114 . 109.4(2) yes C107 . C112 . H1121 . 108.1 no C113 . C112 . H1121 . 109.3 no C114 . C112 . H1121 . 107.2 no C112 . C113 . H1131 . 110.3 no C112 . C113 . H1132 . 109.4 no H1131 . C113 . H1132 . 107.7 no C112 . C113 . H1133 . 110.8 no H1131 . C113 . H1133 . 109.0 no H1132 . C113 . H1133 . 109.5 no C112 . C114 . H1141 . 109.0 no C112 . C114 . H1142 . 108.5 no H1141 . C114 . H1142 . 110.9 no C112 . C114 . H1143 . 109.2 no H1141 . C114 . H1143 . 110.3 no H1142 . C114 . H1143 . 108.9 no C111 . C115 . C116 . 111.2(2) yes C111 . C115 . C117 . 112.9(2) yes C116 . C115 . C117 . 111.2(3) yes C111 . C115 . H1151 . 108.5 no C116 . C115 . H1151 . 106.5 no C117 . C115 . H1151 . 106.1 no C115 . C116 . H1161 . 109.4 no C115 . C116 . H1162 . 111.9 no H1161 . C116 . H1162 . 108.9 no C115 . C116 . H1163 . 109.8 no H1161 . C116 . H1163 . 108.5 no H1162 . C116 . H1163 . 108.4 no C115 . C117 . H1171 . 108.6 no C115 . C117 . H1172 . 108.6 no H1171 . C117 . H1172 . 110.7 no C115 . C117 . H1173 . 107.0 no H1171 . C117 . H1173 . 110.3 no H1172 . C117 . H1173 . 111.5 no N102 . C118 . C119 . 119.0(2) yes N102 . C118 . C123 . 120.5(2) yes C119 . C118 . C123 . 120.3(2) yes C118 . C119 . C120 . 118.4(2) yes C118 . C119 . C124 . 122.6(2) yes C120 . C119 . C124 . 119.0(2) yes C119 . C120 . C121 . 121.5(2) yes C119 . C120 . H1201 . 120.0 no C121 . C120 . H1201 . 118.5 no C120 . C121 . C122 . 119.4(2) yes C120 . C121 . H1211 . 120.3 no C122 . C121 . H1211 . 120.3 no C121 . C122 . C123 . 121.5(2) yes C121 . C122 . H1221 . 118.9 no C123 . C122 . H1221 . 119.7 no C118 . C123 . C122 . 118.9(2) yes C118 . C123 . C127 . 121.8(2) yes C122 . C123 . C127 . 119.3(2) yes C119 . C124 . C125 . 110.4(2) yes C119 . C124 . C126 . 113.0(2) yes C125 . C124 . C126 . 109.6(2) yes C119 . C124 . H1241 . 108.5 no C125 . C124 . H1241 . 108.1 no C126 . C124 . H1241 . 107.0 no C124 . C125 . H1251 . 108.6 no C124 . C125 . H1252 . 108.0 no H1251 . C125 . H1252 . 111.2 no C124 . C125 . H1253 . 108.7 no H1251 . C125 . H1253 . 110.9 no H1252 . C125 . H1253 . 109.2 no C124 . C126 . H1261 . 109.3 no C124 . C126 . H1262 . 108.6 no H1261 . C126 . H1262 . 109.0 no C124 . C126 . H1263 . 110.5 no H1261 . C126 . H1263 . 109.1 no H1262 . C126 . H1263 . 110.3 no C123 . C127 . C128 . 112.8(2) yes C123 . C127 . C129 . 111.0(2) yes C128 . C127 . C129 . 110.3(3) yes C123 . C127 . H1271 . 105.4 no C128 . C127 . H1271 . 107.3 no C129 . C127 . H1271 . 109.8 no C127 . C128 . H1281 . 110.6 no C127 . C128 . H1282 . 108.3 no H1281 . C128 . H1282 . 109.0 no C127 . C128 . H1283 . 109.4 no H1281 . C128 . H1283 . 110.6 no H1282 . C128 . H1283 . 108.9 no C127 . C129 . H1291 . 110.2 no C127 . C129 . H1292 . 107.3 no H1291 . C129 . H1292 . 110.7 no C127 . C129 . H1293 . 108.4 no H1291 . C129 . H1293 . 108.4 no H1292 . C129 . H1293 . 111.8 no O101 . C130 . C131 . 105.7(2) yes O101 . C130 . H1301 . 109.2 no C131 . C130 . H1301 . 111.3 no O101 . C130 . H1302 . 106.0 no C131 . C130 . H1302 . 111.9 no H1301 . C130 . H1302 . 112.3 no C130 . C131 . C132 . 102.5(2) yes C130 . C131 . H1311 . 110.4 no C132 . C131 . H1311 . 108.2 no C130 . C131 . H1312 . 113.1 no C132 . C131 . H1312 . 112.7 no H1311 . C131 . H1312 . 109.7 no C131 . C132 . C133 . 103.7(2) yes C131 . C132 . H1321 . 112.2 no C133 . C132 . H1321 . 111.2 no C131 . C132 . H1322 . 108.9 no C133 . C132 . H1322 . 108.6 no H1321 . C132 . H1322 . 111.8 no C132 . C133 . O101 . 105.1(2) yes C132 . C133 . H1331 . 110.4 no O101 . C133 . H1331 . 108.4 no C132 . C133 . H1332 . 112.6 no O101 . C133 . H1332 . 108.6 no H1331 . C133 . H1332 . 111.3 no B1 . H2 . Mg1 . 84.6(19) no B1 . H3 . Mg1 . 81.5(17) no B1 . H4 . Mg1 . 83.0(19) no B101 . H6 . Mg101 . 80.9(18) no B101 . H7 . Mg101 . 85(2) no B101 . H8 . Mg101 . 85.0(18) no data_compound_2 _database_code_depnum_ccdc_archive 'CCDC 900902' #TrackingRef 'JU17.cif' # local code JU17 _chemical_name_systematic ; Ca{HC(C(Me)NAr')2}(BH4)(THF)2 ; _chemical_melting_point ? _cell_length_a 14.6535(2) _cell_length_b 15.6432(2) _cell_length_c 17.6883(3) _cell_angle_alpha 75.6264(6) _cell_angle_beta 81.3505(6) _cell_angle_gamma 70.8144(7) _cell_volume 3699.07(10) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall ? 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' B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ca 0.2262 0.3064 8.6266 10.4421 7.3873 0.6599 1.5899 85.7484 1.0211 178.4370 1.3751 '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' 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 _chemical_formula_sum 'C37 H61 B1 Ca1 N2 O2' _chemical_formula_moiety 'C37 H61 B1 Ca1 N2 O2' _chemical_compound_source ? _chemical_formula_weight 616.79 _cell_measurement_reflns_used 16188 _cell_measurement_theta_min 5 _cell_measurement_theta_max 27 _cell_measurement_temperature 150 _exptl_crystal_description prism _exptl_crystal_colour white _exptl_crystal_size_min 0.050 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_max 0.100 _exptl_crystal_density_diffrn 1.107 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1352 _exptl_absorpt_coefficient_mu 0.202 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.99 _exptl_absorpt_correction_T_max 0.99 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w _computing_data_collection 'COLLECT (Nonius, 2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _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 150 _diffrn_reflns_number 30444 _reflns_number_total 16772 _diffrn_reflns_av_R_equivalents 0.037 _diffrn_reflns_theta_min 5.096 _diffrn_reflns_theta_max 27.485 _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 25.286 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _reflns_limit_h_min -18 _reflns_limit_h_max 19 _reflns_limit_k_min -19 _reflns_limit_k_max 20 _reflns_limit_l_min 0 _reflns_limit_l_max 22 _oxford_diffrn_Wilson_B_factor 2.11 _oxford_diffrn_Wilson_scale 10.24 _atom_sites_solution_primary Other _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -0.25 _refine_diff_density_max 0.63 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>3.0\s(I) _refine_ls_number_reflns 9749 _refine_ls_number_restraints 0 _refine_ls_number_parameters 817 _oxford_refine_ls_R_factor_ref 0.0424 _refine_ls_wR_factor_ref 0.0407 _refine_ls_goodness_of_fit_ref 1.1353 _refine_ls_shift/su_max 0.0009231 _refine_ls_shift/su_mean 0.0000214 # The values computed from all data _oxford_reflns_number_all 16772 _refine_ls_R_factor_all 0.0939 _refine_ls_wR_factor_all 0.0674 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 10934 _refine_ls_R_factor_gt 0.0504 _refine_ls_wR_factor_gt 0.0437 _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 1.38 1.53 1.51 0.596 0.382 ; 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 Ca1 Ca 0.07402(3) 0.61283(3) 0.28871(2) 0.0223 1.0000 Uani . . . . . . Ca101 Ca 0.57170(3) 0.11215(3) 0.29337(2) 0.0221 1.0000 Uani . . . . . . B1 B 0.1732(2) 0.45559(19) 0.36810(16) 0.0370 1.0000 Uani . . . . . . B101 B 0.6614(2) -0.04885(19) 0.37320(16) 0.0353 1.0000 Uani . . . . . . N1 N 0.05730(11) 0.60622(11) 0.15934(9) 0.0215 1.0000 Uani . . . . . . N2 N 0.18189(11) 0.69743(11) 0.21837(9) 0.0227 1.0000 Uani . . . . . . N101 N 0.55641(11) 0.10493(11) 0.16193(9) 0.0214 1.0000 Uani . . . . . . N102 N 0.67867(11) 0.19633(11) 0.22376(9) 0.0217 1.0000 Uani . . . . . . O1 O -0.09049(10) 0.61157(11) 0.33294(8) 0.0328 1.0000 Uani . . . . . . O2 O 0.01876(11) 0.71856(11) 0.37607(9) 0.0356 1.0000 Uani . . . . . . O101 O 0.40143(10) 0.13131(10) 0.32504(8) 0.0319 1.0000 Uani . . . . . . O102 O 0.52724(11) 0.20214(10) 0.39434(8) 0.0312 1.0000 Uani . . . . . . C1 C 0.13259(13) 0.59662(12) 0.10664(10) 0.0213 1.0000 Uani . . . . . . C2 C 0.21737(14) 0.61894(13) 0.11037(11) 0.0245 1.0000 Uani . . . . . . C3 C 0.23670(14) 0.67223(13) 0.15619(11) 0.0244 1.0000 Uani . . . . . . C4 C 0.12947(15) 0.56292(15) 0.03420(11) 0.0281 1.0000 Uani . . . . . . C5 C 0.32666(16) 0.70251(16) 0.12643(13) 0.0335 1.0000 Uani . . . . . . C6 C -0.03103(13) 0.60034(13) 0.13835(10) 0.0214 1.0000 Uani . . . . . . C7 C -0.05374(14) 0.51630(14) 0.15732(11) 0.0242 1.0000 Uani . . . . . . C8 C -0.14356(14) 0.51687(15) 0.13981(12) 0.0281 1.0000 Uani . . . . . . C9 C -0.20909(14) 0.59712(15) 0.10280(12) 0.0301 1.0000 Uani . . . . . . C10 C -0.18540(14) 0.67864(14) 0.08284(12) 0.0290 1.0000 Uani . . . . . . C11 C -0.09767(14) 0.68249(13) 0.10054(11) 0.0243 1.0000 Uani . . . . . . C12 C 0.01611(14) 0.42527(13) 0.19614(12) 0.0266 1.0000 Uani . . . . . . C13 C -0.02560(17) 0.38873(15) 0.27817(12) 0.0361 1.0000 Uani . . . . . . C14 C 0.03900(16) 0.35160(15) 0.14687(14) 0.0364 1.0000 Uani . . . . . . C15 C -0.07573(15) 0.77482(14) 0.07927(12) 0.0305 1.0000 Uani . . . . . . C16 C -0.0629(2) 0.80838(18) -0.00886(14) 0.0498 1.0000 Uani . . . . . . C17 C -0.1532(2) 0.84905(17) 0.11469(19) 0.0631 1.0000 Uani . . . . . . C18 C 0.20147(14) 0.76193(13) 0.25395(11) 0.0251 1.0000 Uani . . . . . . C19 C 0.27198(15) 0.73309(14) 0.30877(12) 0.0282 1.0000 Uani . . . . . . C20 C 0.28078(17) 0.79755(16) 0.34706(13) 0.0360 1.0000 Uani . . . . . . C21 C 0.22313(17) 0.88878(16) 0.33162(14) 0.0389 1.0000 Uani . . . . . . C22 C 0.15575(17) 0.91708(15) 0.27667(13) 0.0364 1.0000 Uani . . . . . . C23 C 0.14301(15) 0.85571(14) 0.23695(12) 0.0286 1.0000 Uani . . . . . . C24 C 0.33959(16) 0.63406(15) 0.32864(13) 0.0341 1.0000 Uani . . . . . . C25 C 0.44592(17) 0.63114(18) 0.31249(16) 0.0467 1.0000 Uani . . . . . . C26 C 0.3221(2) 0.58783(18) 0.41459(15) 0.0491 1.0000 Uani . . . . . . C27 C 0.06890(16) 0.88891(14) 0.17574(13) 0.0336 1.0000 Uani . . . . . . C28 C -0.01061(18) 0.97920(16) 0.18442(16) 0.0454 1.0000 Uani . . . . . . C29 C 0.11656(19) 0.90084(17) 0.09221(14) 0.0440 1.0000 Uani . . . . . . C30 C -0.18327(16) 0.64918(19) 0.29863(13) 0.0410 1.0000 Uani . . . . . . C31 C -0.25818(17) 0.63969(18) 0.36462(14) 0.0447 1.0000 Uani . . . . . . C32 C -0.20461(16) 0.55796(17) 0.42371(13) 0.0387 1.0000 Uani . . . . . . C33 C -0.10649(17) 0.57107(18) 0.41541(12) 0.0390 1.0000 Uani . . . . . . C34 C 0.0567(2) 0.7165(2) 0.44728(16) 0.0534 1.0000 Uani . . . . . . C35 C -0.0221(2) 0.7852(3) 0.4860(2) 0.0766 1.0000 Uani . . . . . . C36 C -0.0678(2) 0.8566(2) 0.4174(2) 0.0679 1.0000 Uani . . . . . . C37 C -0.06681(19) 0.79883(17) 0.36182(15) 0.0479 1.0000 Uani . . . . . . C101 C 0.63105(14) 0.09783(13) 0.10851(11) 0.0227 1.0000 Uani . . . . . . C102 C 0.71408(14) 0.12304(13) 0.11213(11) 0.0246 1.0000 Uani . . . . . . C103 C 0.73120(13) 0.17633(13) 0.15846(11) 0.0229 1.0000 Uani . . . . . . C104 C 0.63051(15) 0.06410(15) 0.03535(11) 0.0290 1.0000 Uani . . . . . . C105 C 0.81552(15) 0.21475(16) 0.12774(13) 0.0330 1.0000 Uani . . . . . . C106 C 0.47034(14) 0.08955(13) 0.14643(10) 0.0214 1.0000 Uani . . . . . . C107 C 0.46245(14) -0.00011(13) 0.15808(11) 0.0230 1.0000 Uani . . . . . . C108 C 0.37303(15) -0.00984(14) 0.14977(12) 0.0293 1.0000 Uani . . . . . . C109 C 0.29388(15) 0.06661(15) 0.12945(13) 0.0328 1.0000 Uani . . . . . . C110 C 0.30281(15) 0.15442(14) 0.11596(12) 0.0299 1.0000 Uani . . . . . . C111 C 0.38922(14) 0.16825(13) 0.12417(11) 0.0247 1.0000 Uani . . . . . . C112 C 0.54667(15) -0.08758(13) 0.18003(12) 0.0275 1.0000 Uani . . . . . . C113 C 0.52772(17) -0.14012(15) 0.26313(13) 0.0367 1.0000 Uani . . . . . . C114 C 0.56603(17) -0.15142(15) 0.12275(14) 0.0382 1.0000 Uani . . . . . . C115 C 0.39801(15) 0.26557(13) 0.10846(12) 0.0293 1.0000 Uani . . . . . . C116 C 0.45293(17) 0.28911(15) 0.02902(14) 0.0390 1.0000 Uani . . . . . . C117 C 0.30053(16) 0.34111(14) 0.11207(14) 0.0373 1.0000 Uani . . . . . . C118 C 0.69155(13) 0.26778(13) 0.25433(11) 0.0227 1.0000 Uani . . . . . . C119 C 0.74962(14) 0.24662(14) 0.31736(12) 0.0280 1.0000 Uani . . . . . . C120 C 0.75274(16) 0.31944(15) 0.34856(14) 0.0352 1.0000 Uani . . . . . . C121 C 0.70269(16) 0.41037(16) 0.31788(14) 0.0379 1.0000 Uani . . . . . . C122 C 0.64811(15) 0.43061(15) 0.25539(13) 0.0326 1.0000 Uani . . . . . . C123 C 0.64030(14) 0.36070(14) 0.22328(12) 0.0264 1.0000 Uani . . . . . . C124 C 0.81056(15) 0.14885(15) 0.35131(12) 0.0317 1.0000 Uani . . . . . . C125 C 0.91899(16) 0.13894(17) 0.33350(15) 0.0423 1.0000 Uani . . . . . . C126 C 0.78779(19) 0.12086(17) 0.43965(14) 0.0440 1.0000 Uani . . . . . . C127 C 0.57432(15) 0.38674(14) 0.15693(12) 0.0293 1.0000 Uani . . . . . . C128 C 0.46969(17) 0.4332(2) 0.18289(16) 0.0497 1.0000 Uani . . . . . . C129 C 0.6081(2) 0.4497(2) 0.08569(16) 0.0677 1.0000 Uani . . . . . . C130 C 0.33055(16) 0.22190(16) 0.32404(15) 0.0432 1.0000 Uani . . . . . . C131 C 0.23332(19) 0.2080(2) 0.3335(2) 0.0632 1.0000 Uani . . . . . . C132 C 0.25294(19) 0.11055(19) 0.38239(18) 0.0558 1.0000 Uani . . . . . . C133 C 0.35127(17) 0.06215(16) 0.34769(16) 0.0429 1.0000 Uani . . . . . . C134 C 0.50096(19) 0.15208(17) 0.47127(12) 0.0408 1.0000 Uani . . . . . . C135 C 0.4977(2) 0.20980(19) 0.52732(14) 0.0538 1.0000 Uani . . . . . . C136 C 0.4569(4) 0.3042(4) 0.4767(3) 0.0381 0.5000 Uani . . . . . . C137 C 0.50394(18) 0.29877(15) 0.39793(13) 0.0370 1.0000 Uani . . . . . . C1361 C 0.5149(6) 0.2994(4) 0.4811(3) 0.0490 0.5000 Uani . . . . . . H1 H 0.2170(18) 0.3902(18) 0.4054(15) 0.052(7) 1.0000 Uiso . . . . . . H2 H 0.215(2) 0.484(2) 0.3169(19) 0.082(10) 1.0000 Uiso . . . . . . H3 H 0.113(2) 0.4501(19) 0.3413(17) 0.067(8) 1.0000 Uiso . . . . . . H4 H 0.136(2) 0.513(2) 0.4037(16) 0.064(8) 1.0000 Uiso . . . . . . H5 H 0.6967(19) -0.118(2) 0.4066(16) 0.060(8) 1.0000 Uiso . . . . . . H6 H 0.6807(19) -0.0411(18) 0.3087(16) 0.054(7) 1.0000 Uiso . . . . . . H7 H 0.5754(19) -0.0291(17) 0.3838(14) 0.051(7) 1.0000 Uiso . . . . . . H8 H 0.6816(19) 0.0059(19) 0.3896(16) 0.059(8) 1.0000 Uiso . . . . . . H21 H 0.2695 0.5974 0.0730 0.0318 1.0000 Uiso R . . . . . H41 H 0.1939 0.5468 0.0071 0.0454 1.0000 Uiso R . . . . . H42 H 0.0861 0.6120 -0.0011 0.0461 1.0000 Uiso R . . . . . H43 H 0.1058 0.5088 0.0490 0.0462 1.0000 Uiso R . . . . . H51 H 0.3240 0.7568 0.1460 0.0532 1.0000 Uiso R . . . . . H52 H 0.3308 0.7184 0.0699 0.0535 1.0000 Uiso R . . . . . H53 H 0.3829 0.6512 0.1443 0.0541 1.0000 Uiso R . . . . . H81 H -0.1597 0.4599 0.1534 0.0352 1.0000 Uiso R . . . . . H91 H -0.2707 0.5962 0.0909 0.0372 1.0000 Uiso R . . . . . H101 H -0.2297 0.7344 0.0555 0.0360 1.0000 Uiso R . . . . . H121 H 0.0774 0.4375 0.2014 0.0330 1.0000 Uiso R . . . . . H131 H 0.0212 0.3307 0.3038 0.0561 1.0000 Uiso R . . . . . H132 H -0.0407 0.4357 0.3100 0.0559 1.0000 Uiso R . . . . . H133 H -0.0857 0.3752 0.2742 0.0562 1.0000 Uiso R . . . . . H141 H 0.0879 0.2968 0.1724 0.0583 1.0000 Uiso R . . . . . H142 H 0.0627 0.3752 0.0936 0.0593 1.0000 Uiso R . . . . . H143 H -0.0212 0.3370 0.1452 0.0588 1.0000 Uiso R . . . . . H151 H -0.0126 0.7653 0.1006 0.0385 1.0000 Uiso R . . . . . H161 H -0.0458 0.8659 -0.0191 0.0749 1.0000 Uiso R . . . . . H162 H -0.1253 0.8194 -0.0300 0.0758 1.0000 Uiso R . . . . . H163 H -0.0101 0.7605 -0.0293 0.0756 1.0000 Uiso R . . . . . H171 H -0.1376 0.9076 0.0989 0.0979 1.0000 Uiso R . . . . . H172 H -0.1577 0.8296 0.1714 0.0985 1.0000 Uiso R . . . . . H173 H -0.2146 0.8568 0.0945 0.0982 1.0000 Uiso R . . . . . H201 H 0.3281 0.7776 0.3847 0.0456 1.0000 Uiso R . . . . . H211 H 0.2304 0.9321 0.3587 0.0475 1.0000 Uiso R . . . . . H221 H 0.1172 0.9811 0.2653 0.0457 1.0000 Uiso R . . . . . H241 H 0.3266 0.5975 0.2948 0.0432 1.0000 Uiso R . . . . . H251 H 0.4861 0.5660 0.3243 0.0742 1.0000 Uiso R . . . . . H252 H 0.4606 0.6651 0.3468 0.0736 1.0000 Uiso R . . . . . H253 H 0.4586 0.6599 0.2573 0.0739 1.0000 Uiso R . . . . . H261 H 0.3666 0.5246 0.4243 0.0753 1.0000 Uiso R . . . . . H262 H 0.3364 0.6220 0.4477 0.0748 1.0000 Uiso R . . . . . H263 H 0.2553 0.5876 0.4264 0.0752 1.0000 Uiso R . . . . . H271 H 0.0374 0.8387 0.1837 0.0406 1.0000 Uiso R . . . . . H281 H -0.0609 0.9916 0.1482 0.0702 1.0000 Uiso R . . . . . H282 H 0.0193 1.0291 0.1710 0.0696 1.0000 Uiso R . . . . . H283 H -0.0393 0.9732 0.2392 0.0700 1.0000 Uiso R . . . . . H291 H 0.1607 0.8406 0.0838 0.0683 1.0000 Uiso R . . . . . H292 H 0.1536 0.9455 0.0856 0.0682 1.0000 Uiso R . . . . . H293 H 0.0671 0.9244 0.0546 0.0679 1.0000 Uiso R . . . . . H301 H -0.1932 0.7152 0.2727 0.0535 1.0000 Uiso R . . . . . H302 H -0.1847 0.6111 0.2615 0.0536 1.0000 Uiso R . . . . . H311 H -0.2782 0.6961 0.3870 0.0582 1.0000 Uiso R . . . . . H312 H -0.3152 0.6306 0.3476 0.0574 1.0000 Uiso R . . . . . H321 H -0.2361 0.5599 0.4762 0.0509 1.0000 Uiso R . . . . . H322 H -0.2001 0.4978 0.4109 0.0506 1.0000 Uiso R . . . . . H331 H -0.1051 0.6152 0.4464 0.0496 1.0000 Uiso R . . . . . H332 H -0.0551 0.5107 0.4292 0.0497 1.0000 Uiso R . . . . . H341 H 0.1153 0.7375 0.4346 0.0689 1.0000 Uiso R . . . . . H342 H 0.0732 0.6529 0.4801 0.0690 1.0000 Uiso R . . . . . H351 H 0.0029 0.8119 0.5196 0.0966 1.0000 Uiso R . . . . . H352 H -0.0709 0.7576 0.5158 0.0968 1.0000 Uiso R . . . . . H361 H -0.0268 0.8975 0.3952 0.0827 1.0000 Uiso R . . . . . H362 H -0.1337 0.8918 0.4330 0.0824 1.0000 Uiso R . . . . . H371 H -0.0635 0.8318 0.3068 0.0610 1.0000 Uiso R . . . . . H372 H -0.1244 0.7759 0.3729 0.0608 1.0000 Uiso R . . . . . H1021 H 0.7649 0.1044 0.0743 0.0306 1.0000 Uiso R . . . . . H1041 H 0.6623 0.0970 -0.0097 0.0459 1.0000 Uiso R . . . . . H1042 H 0.6633 -0.0022 0.0434 0.0460 1.0000 Uiso R . . . . . H1043 H 0.5636 0.0748 0.0244 0.0462 1.0000 Uiso R . . . . . H1051 H 0.8545 0.1849 0.0866 0.0517 1.0000 Uiso R . . . . . H1052 H 0.8562 0.2043 0.1697 0.0526 1.0000 Uiso R . . . . . H1053 H 0.7909 0.2810 0.1064 0.0523 1.0000 Uiso R . . . . . H1081 H 0.3678 -0.0715 0.1598 0.0373 1.0000 Uiso R . . . . . H1091 H 0.2321 0.0585 0.1250 0.0411 1.0000 Uiso R . . . . . H1101 H 0.2483 0.2078 0.1006 0.0361 1.0000 Uiso R . . . . . H1121 H 0.6059 -0.0679 0.1784 0.0340 1.0000 Uiso R . . . . . H1131 H 0.5829 -0.1974 0.2753 0.0573 1.0000 Uiso R . . . . . H1132 H 0.5196 -0.1017 0.3009 0.0571 1.0000 Uiso R . . . . . H1133 H 0.4688 -0.1578 0.2653 0.0571 1.0000 Uiso R . . . . . H1141 H 0.6231 -0.2055 0.1364 0.0599 1.0000 Uiso R . . . . . H1142 H 0.5774 -0.1186 0.0688 0.0598 1.0000 Uiso R . . . . . H1143 H 0.5093 -0.1729 0.1251 0.0599 1.0000 Uiso R . . . . . H1151 H 0.4379 0.2671 0.1500 0.0361 1.0000 Uiso R . . . . . H1161 H 0.4558 0.3527 0.0202 0.0591 1.0000 Uiso R . . . . . H1162 H 0.5187 0.2461 0.0275 0.0590 1.0000 Uiso R . . . . . H1163 H 0.4171 0.2840 -0.0118 0.0593 1.0000 Uiso R . . . . . H1171 H 0.3116 0.4011 0.1076 0.0591 1.0000 Uiso R . . . . . H1172 H 0.2624 0.3266 0.1623 0.0589 1.0000 Uiso R . . . . . H1173 H 0.2637 0.3457 0.0686 0.0588 1.0000 Uiso R . . . . . H1201 H 0.7923 0.3055 0.3912 0.0435 1.0000 Uiso R . . . . . H1211 H 0.7060 0.4591 0.3407 0.0475 1.0000 Uiso R . . . . . H1221 H 0.6136 0.4940 0.2339 0.0415 1.0000 Uiso R . . . . . H1241 H 0.7942 0.1052 0.3259 0.0392 1.0000 Uiso R . . . . . H1251 H 0.9559 0.0750 0.3558 0.0656 1.0000 Uiso R . . . . . H1252 H 0.9334 0.1829 0.3583 0.0660 1.0000 Uiso R . . . . . H1253 H 0.9344 0.1534 0.2769 0.0660 1.0000 Uiso R . . . . . H1261 H 0.8259 0.0562 0.4577 0.0697 1.0000 Uiso R . . . . . H1262 H 0.8056 0.1607 0.4650 0.0702 1.0000 Uiso R . . . . . H1263 H 0.7187 0.1276 0.4510 0.0702 1.0000 Uiso R . . . . . H1271 H 0.5769 0.3276 0.1424 0.0376 1.0000 Uiso R . . . . . H1281 H 0.4289 0.4539 0.1382 0.0775 1.0000 Uiso R . . . . . H1282 H 0.4673 0.4877 0.2019 0.0784 1.0000 Uiso R . . . . . H1283 H 0.4449 0.3895 0.2247 0.0788 1.0000 Uiso R . . . . . H1291 H 0.5711 0.4578 0.0412 0.1072 1.0000 Uiso R . . . . . H1292 H 0.5971 0.5091 0.0993 0.1076 1.0000 Uiso R . . . . . H1293 H 0.6766 0.4234 0.0732 0.1074 1.0000 Uiso R . . . . . H1301 H 0.3410 0.2439 0.3693 0.0558 1.0000 Uiso R . . . . . H1302 H 0.3418 0.2634 0.2743 0.0558 1.0000 Uiso R . . . . . H1311 H 0.1840 0.2522 0.3611 0.0821 1.0000 Uiso R . . . . . H1312 H 0.2119 0.2107 0.2809 0.0835 1.0000 Uiso R . . . . . H1321 H 0.2539 0.1129 0.4374 0.0695 1.0000 Uiso R . . . . . H1322 H 0.2035 0.0831 0.3760 0.0685 1.0000 Uiso R . . . . . H1331 H 0.3881 0.0079 0.3863 0.0549 1.0000 Uiso R . . . . . H1332 H 0.3436 0.0426 0.2997 0.0548 1.0000 Uiso R . . . . . H1341 H 0.5507 0.0906 0.4834 0.0522 1.0000 Uiso R . . . . . H1342 H 0.4368 0.1452 0.4690 0.0519 1.0000 Uiso R . . . . . H1351 H 0.5602 0.1878 0.5517 0.0683 1.0000 Uiso R . . . . . H1352 H 0.4454 0.2082 0.5689 0.0677 1.0000 Uiso R . . . . . H1361 H 0.4715 0.3496 0.4956 0.0469 0.5000 Uiso R . . . . . H1362 H 0.3887 0.3191 0.4761 0.0469 0.5000 Uiso R . . . . . H1363 H 0.5719 0.3102 0.4906 0.0469 0.5000 Uiso R . . . . . H1364 H 0.4596 0.3469 0.4949 0.0469 0.5000 Uiso R . . . . . H1371 H 0.5599 0.3207 0.3752 0.0494 1.0000 Uiso R . . . . . H1372 H 0.4469 0.3360 0.3680 0.0496 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 Ca1 0.0235(2) 0.0254(2) 0.01966(19) -0.00514(15) -0.00054(15) -0.00977(16) Ca101 0.0232(2) 0.0247(2) 0.01970(19) -0.00437(15) -0.00082(15) -0.00972(16) B1 0.0437(16) 0.0314(14) 0.0349(14) -0.0068(11) -0.0143(12) -0.0054(12) B101 0.0357(14) 0.0312(14) 0.0367(14) 0.0000(11) -0.0076(11) -0.0101(11) N1 0.0212(8) 0.0217(8) 0.0215(8) -0.0044(6) -0.0024(6) -0.0063(7) N2 0.0226(8) 0.0224(8) 0.0253(8) -0.0077(7) -0.0001(7) -0.0084(7) N101 0.0218(8) 0.0213(8) 0.0210(8) -0.0037(6) -0.0022(6) -0.0064(7) N102 0.0209(8) 0.0228(8) 0.0215(8) -0.0035(6) -0.0012(6) -0.0080(7) O1 0.0275(8) 0.0510(9) 0.0237(7) -0.0080(6) 0.0013(6) -0.0182(7) O2 0.0347(8) 0.0394(9) 0.0369(8) -0.0190(7) 0.0061(7) -0.0128(7) O101 0.0244(7) 0.0378(8) 0.0371(8) -0.0141(7) 0.0016(6) -0.0116(6) O102 0.0410(9) 0.0351(8) 0.0234(7) -0.0106(6) 0.0047(6) -0.0190(7) C1 0.0223(10) 0.0192(9) 0.0202(9) -0.0034(7) -0.0019(7) -0.0037(8) C2 0.0218(10) 0.0285(11) 0.0233(10) -0.0088(8) 0.0030(8) -0.0073(8) C3 0.0223(10) 0.0240(10) 0.0267(10) -0.0039(8) -0.0006(8) -0.0083(8) C4 0.0242(10) 0.0357(12) 0.0261(10) -0.0119(9) -0.0005(8) -0.0079(9) C5 0.0325(12) 0.0389(12) 0.0360(12) -0.0131(10) 0.0071(9) -0.0204(10) C6 0.0208(9) 0.0275(10) 0.0168(9) -0.0079(7) 0.0000(7) -0.0070(8) C7 0.0222(10) 0.0271(10) 0.0225(9) -0.0055(8) -0.0013(7) -0.0065(8) C8 0.0246(10) 0.0319(11) 0.0311(11) -0.0081(9) -0.0026(8) -0.0116(9) C9 0.0215(10) 0.0414(12) 0.0293(10) -0.0104(9) -0.0049(8) -0.0084(9) C10 0.0255(10) 0.0318(11) 0.0270(10) -0.0065(8) -0.0069(8) -0.0030(8) C11 0.0261(10) 0.0241(10) 0.0208(9) -0.0055(7) -0.0032(8) -0.0041(8) C12 0.0233(10) 0.0248(10) 0.0340(11) -0.0064(8) -0.0059(8) -0.0085(8) C13 0.0379(12) 0.0320(11) 0.0348(11) 0.0020(9) -0.0055(9) -0.0112(10) C14 0.0340(12) 0.0282(11) 0.0470(13) -0.0126(10) -0.0066(10) -0.0045(9) C15 0.0299(11) 0.0239(10) 0.0356(11) -0.0026(8) -0.0121(9) -0.0042(8) C16 0.0627(17) 0.0491(15) 0.0431(14) -0.0024(11) 0.0036(12) -0.0331(13) C17 0.075(2) 0.0301(13) 0.079(2) -0.0203(13) 0.0235(16) -0.0145(13) C18 0.0245(10) 0.0262(10) 0.0265(10) -0.0079(8) 0.0051(8) -0.0118(8) C19 0.0280(11) 0.0306(11) 0.0308(11) -0.0090(8) 0.0011(8) -0.0152(9) C20 0.0367(12) 0.0414(13) 0.0387(12) -0.0130(10) -0.0053(10) -0.0192(10) C21 0.0432(13) 0.0387(13) 0.0467(13) -0.0212(11) -0.0002(11) -0.0206(11) C22 0.0398(13) 0.0270(11) 0.0446(13) -0.0123(10) 0.0030(10) -0.0125(10) C23 0.0293(11) 0.0254(10) 0.0333(11) -0.0089(8) 0.0045(9) -0.0123(9) C24 0.0328(12) 0.0328(11) 0.0397(12) -0.0083(9) -0.0074(9) -0.0115(9) C25 0.0343(13) 0.0494(15) 0.0594(16) -0.0177(12) -0.0084(11) -0.0099(11) C26 0.0512(15) 0.0420(14) 0.0513(15) 0.0002(11) -0.0132(12) -0.0140(12) C27 0.0376(12) 0.0246(11) 0.0385(12) -0.0076(9) -0.0036(10) -0.0085(9) C28 0.0450(14) 0.0311(12) 0.0575(15) -0.0117(11) -0.0063(12) -0.0052(10) C29 0.0524(15) 0.0371(13) 0.0373(13) -0.0037(10) -0.0073(11) -0.0081(11) C30 0.0284(11) 0.0627(16) 0.0304(11) -0.0069(10) -0.0018(9) -0.0145(11) C31 0.0337(13) 0.0510(15) 0.0461(14) -0.0073(11) 0.0027(10) -0.0133(11) C32 0.0370(12) 0.0494(14) 0.0335(12) -0.0048(10) 0.0012(9) -0.0228(11) C33 0.0397(13) 0.0605(15) 0.0236(10) -0.0061(10) 0.0000(9) -0.0273(11) C34 0.0490(15) 0.0673(18) 0.0529(16) -0.0334(14) -0.0089(12) -0.0123(13) C35 0.065(2) 0.116(3) 0.064(2) -0.063(2) 0.0066(16) -0.021(2) C36 0.0541(17) 0.0617(19) 0.099(3) -0.0520(19) 0.0072(17) -0.0128(15) C37 0.0526(15) 0.0365(13) 0.0490(15) -0.0129(11) -0.0002(12) -0.0050(11) C101 0.0257(10) 0.0199(10) 0.0196(9) -0.0035(7) -0.0014(8) -0.0037(8) C102 0.0212(10) 0.0257(10) 0.0252(10) -0.0069(8) 0.0028(8) -0.0060(8) C103 0.0195(10) 0.0215(10) 0.0250(10) -0.0023(8) 0.0000(8) -0.0054(8) C104 0.0320(11) 0.0330(12) 0.0238(10) -0.0097(9) 0.0003(8) -0.0104(9) C105 0.0272(11) 0.0390(12) 0.0357(12) -0.0111(10) 0.0059(9) -0.0151(9) C106 0.0227(10) 0.0246(10) 0.0184(9) -0.0055(7) -0.0026(7) -0.0079(8) C107 0.0259(10) 0.0260(10) 0.0188(9) -0.0061(7) -0.0032(7) -0.0086(8) C108 0.0314(11) 0.0272(11) 0.0322(11) -0.0070(8) -0.0045(9) -0.0112(9) C109 0.0273(11) 0.0365(12) 0.0397(12) -0.0113(10) -0.0059(9) -0.0128(9) C110 0.0254(10) 0.0295(11) 0.0344(11) -0.0083(9) -0.0078(8) -0.0045(8) C111 0.0257(10) 0.0249(10) 0.0240(9) -0.0056(8) -0.0030(8) -0.0076(8) C112 0.0278(11) 0.0225(10) 0.0306(10) -0.0032(8) -0.0043(8) -0.0065(8) C113 0.0421(13) 0.0290(11) 0.0362(12) 0.0007(9) -0.0083(10) -0.0105(10) C114 0.0377(12) 0.0329(12) 0.0454(13) -0.0166(10) -0.0028(10) -0.0067(10) C115 0.0271(11) 0.0233(10) 0.0363(11) -0.0055(8) -0.0091(9) -0.0039(8) C116 0.0422(13) 0.0267(11) 0.0432(13) 0.0003(9) -0.0045(10) -0.0093(10) C117 0.0331(12) 0.0255(11) 0.0522(14) -0.0088(10) -0.0150(10) -0.0019(9) C118 0.0186(9) 0.0255(10) 0.0260(10) -0.0075(8) 0.0027(7) -0.0098(8) C119 0.0237(10) 0.0304(11) 0.0328(11) -0.0084(9) -0.0021(8) -0.0107(8) C120 0.0304(11) 0.0400(13) 0.0431(13) -0.0173(10) -0.0077(9) -0.0127(10) C121 0.0331(12) 0.0326(12) 0.0567(15) -0.0222(11) -0.0044(11) -0.0119(10) C122 0.0277(11) 0.0245(10) 0.0475(13) -0.0101(9) -0.0015(9) -0.0092(9) C123 0.0243(10) 0.0264(10) 0.0297(10) -0.0067(8) 0.0034(8) -0.0109(8) C124 0.0320(11) 0.0312(11) 0.0357(11) -0.0101(9) -0.0114(9) -0.0086(9) C125 0.0341(13) 0.0416(13) 0.0494(14) -0.0126(11) -0.0093(11) -0.0044(10) C126 0.0491(14) 0.0435(14) 0.0400(13) -0.0055(11) -0.0102(11) -0.0145(11) C127 0.0301(11) 0.0243(10) 0.0309(11) -0.0025(8) -0.0045(8) -0.0065(8) C128 0.0318(13) 0.0611(17) 0.0565(16) -0.0232(13) -0.0087(11) -0.0045(12) C129 0.0554(18) 0.093(2) 0.0432(15) 0.0216(15) -0.0106(13) -0.0317(17) C130 0.0316(12) 0.0393(13) 0.0521(14) -0.0042(11) -0.0025(10) -0.0063(10) C131 0.0351(14) 0.0537(17) 0.102(2) -0.0268(16) -0.0009(15) -0.0100(12) C132 0.0412(15) 0.0568(17) 0.079(2) -0.0316(15) 0.0241(14) -0.0267(13) C133 0.0332(12) 0.0376(13) 0.0629(16) -0.0193(11) 0.0082(11) -0.0162(10) C134 0.0563(15) 0.0463(14) 0.0230(10) -0.0048(9) 0.0035(10) -0.0246(12) C135 0.079(2) 0.0601(17) 0.0310(12) -0.0156(12) 0.0024(12) -0.0313(15) C136 0.045(3) 0.035(3) 0.035(3) -0.017(2) 0.005(3) -0.012(3) C137 0.0465(13) 0.0347(12) 0.0340(11) -0.0124(9) 0.0029(10) -0.0167(10) C1361 0.075(4) 0.046(3) 0.037(3) -0.015(2) -0.006(3) -0.027(3) _refine_ls_extinction_coef 200(90) _refine_ls_extinction_method 'Larson (1970), Equation 22' _oxford_refine_ls_scale 0.3215(4) 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 Ca1 . N1 . 2.3686(16) yes Ca1 . N2 . 2.4008(16) yes Ca1 . O1 . 2.4250(14) yes Ca1 . O2 . 2.4065(15) yes Ca1 . H2 . 2.37(3) no Ca1 . H3 . 2.39(3) no Ca1 . H4 . 2.33(3) no Ca101 . N101 . 2.4025(16) yes Ca101 . N102 . 2.3828(16) yes Ca101 . O101 . 2.4084(14) yes Ca101 . O102 . 2.4272(14) yes Ca101 . H6 . 2.38(3) no Ca101 . H7 . 2.37(2) no Ca101 . H8 . 2.43(3) no B1 . H1 . 1.12(3) no B1 . H2 . 1.10(3) no B1 . H3 . 1.09(3) no B1 . H4 . 1.17(3) no B101 . H5 . 1.10(3) no B101 . H6 . 1.12(3) no B101 . H7 . 1.19(3) no B101 . H8 . 1.11(3) no N1 . C1 . 1.327(2) yes N1 . C6 . 1.436(2) yes N2 . C3 . 1.323(2) yes N2 . C18 . 1.434(2) yes N101 . C101 . 1.328(2) yes N101 . C106 . 1.435(2) yes N102 . C103 . 1.334(2) yes N102 . C118 . 1.431(2) yes O1 . C30 . 1.452(3) yes O1 . C33 . 1.456(2) yes O2 . C34 . 1.441(3) yes O2 . C37 . 1.455(3) yes O101 . C130 . 1.454(3) yes O101 . C133 . 1.446(3) yes O102 . C134 . 1.458(2) yes O102 . C137 . 1.452(3) yes C1 . C2 . 1.411(3) yes C1 . C4 . 1.513(3) yes C2 . C3 . 1.411(3) yes C2 . H21 . 0.961 no C3 . C5 . 1.522(3) yes C4 . H41 . 0.975 no C4 . H42 . 0.972 no C4 . H43 . 0.980 no C5 . H51 . 0.981 no C5 . H52 . 0.966 no C5 . H53 . 0.970 no C6 . C7 . 1.410(3) yes C6 . C11 . 1.413(3) yes C7 . C8 . 1.394(3) yes C7 . C12 . 1.521(3) yes C8 . C9 . 1.384(3) yes C8 . H81 . 0.961 no C9 . C10 . 1.379(3) yes C9 . H91 . 0.963 no C10 . C11 . 1.391(3) yes C10 . H101 . 0.964 no C11 . C15 . 1.527(3) yes C12 . C13 . 1.535(3) yes C12 . C14 . 1.535(3) yes C12 . H121 . 1.000 no C13 . H131 . 0.990 no C13 . H132 . 0.983 no C13 . H133 . 0.988 no C14 . H141 . 0.977 no C14 . H142 . 0.978 no C14 . H143 . 0.987 no C15 . C16 . 1.520(3) yes C15 . C17 . 1.520(3) yes C15 . H151 . 1.004 no C16 . H161 . 0.979 no C16 . H162 . 0.986 no C16 . H163 . 0.980 no C17 . H171 . 0.981 no C17 . H172 . 0.973 no C17 . H173 . 0.976 no C18 . C19 . 1.410(3) yes C18 . C23 . 1.417(3) yes C19 . C20 . 1.394(3) yes C19 . C24 . 1.527(3) yes C20 . C21 . 1.381(3) yes C20 . H201 . 0.957 no C21 . C22 . 1.380(3) yes C21 . H211 . 0.962 no C22 . C23 . 1.394(3) yes C22 . H221 . 0.962 no C23 . C27 . 1.525(3) yes C24 . C25 . 1.529(3) yes C24 . C26 . 1.536(3) yes C24 . H241 . 1.000 no C25 . H251 . 0.983 no C25 . H252 . 0.985 no C25 . H253 . 0.986 no C26 . H261 . 0.979 no C26 . H262 . 0.969 no C26 . H263 . 0.972 no C27 . C28 . 1.532(3) yes C27 . C29 . 1.531(3) yes C27 . H271 . 1.007 no C28 . H281 . 0.989 no C28 . H282 . 0.980 no C28 . H283 . 0.991 no C29 . H291 . 0.984 no C29 . H292 . 0.993 no C29 . H293 . 0.975 no C30 . C31 . 1.492(3) yes C30 . H301 . 0.992 no C30 . H302 . 0.996 no C31 . C32 . 1.506(3) yes C31 . H311 . 0.995 no C31 . H312 . 0.992 no C32 . C33 . 1.499(3) yes C32 . H321 . 0.976 no C32 . H322 . 1.000 no C33 . H331 . 0.989 no C33 . H332 . 0.996 no C34 . C35 . 1.507(4) yes C34 . H341 . 0.993 no C34 . H342 . 0.992 no C35 . C36 . 1.500(5) yes C35 . H351 . 0.975 no C35 . H352 . 0.975 no C36 . C37 . 1.488(4) yes C36 . H361 . 0.991 no C36 . H362 . 0.978 no C37 . H371 . 0.985 no C37 . H372 . 0.997 no C101 . C102 . 1.411(3) yes C101 . C104 . 1.516(3) yes C102 . C103 . 1.403(3) yes C102 . H1021 . 0.945 no C103 . C105 . 1.519(3) yes C104 . H1041 . 0.979 no C104 . H1042 . 0.973 no C104 . H1043 . 0.981 no C105 . H1051 . 0.971 no C105 . H1052 . 0.970 no C105 . H1053 . 0.974 no C106 . C107 . 1.407(3) yes C106 . C111 . 1.422(3) yes C107 . C108 . 1.401(3) yes C107 . C112 . 1.522(3) yes C108 . C109 . 1.380(3) yes C108 . H1081 . 0.963 no C109 . C110 . 1.381(3) yes C109 . H1091 . 0.971 no C110 . C111 . 1.386(3) yes C110 . H1101 . 0.961 no C111 . C115 . 1.523(3) yes C112 . C113 . 1.530(3) yes C112 . C114 . 1.528(3) yes C112 . H1121 . 1.006 no C113 . H1131 . 0.992 no C113 . H1132 . 0.975 no C113 . H1133 . 0.982 no C114 . H1141 . 0.984 no C114 . H1142 . 0.984 no C114 . H1143 . 0.986 no C115 . C116 . 1.535(3) yes C115 . C117 . 1.530(3) yes C115 . H1151 . 1.014 no C116 . H1161 . 0.982 no C116 . H1162 . 0.978 no C116 . H1163 . 0.986 no C117 . H1171 . 0.987 no C117 . H1172 . 0.994 no C117 . H1173 . 0.979 no C118 . C119 . 1.412(3) yes C118 . C123 . 1.410(3) yes C119 . C120 . 1.399(3) yes C119 . C124 . 1.518(3) yes C120 . C121 . 1.381(3) yes C120 . H1201 . 0.959 no C121 . C122 . 1.374(3) yes C121 . H1211 . 0.964 no C122 . C123 . 1.394(3) yes C122 . H1221 . 0.962 no C123 . C127 . 1.524(3) yes C124 . C125 . 1.536(3) yes C124 . C126 . 1.531(3) yes C124 . H1241 . 1.009 no C125 . H1251 . 0.980 no C125 . H1252 . 0.991 no C125 . H1253 . 0.979 no C126 . H1261 . 0.979 no C126 . H1262 . 0.969 no C126 . H1263 . 0.978 no C127 . C128 . 1.520(3) yes C127 . C129 . 1.523(3) yes C127 . H1271 . 1.008 no C128 . H1281 . 0.987 no C128 . H1282 . 0.981 no C128 . H1283 . 0.988 no C129 . H1291 . 0.982 no C129 . H1292 . 0.974 no C129 . H1293 . 0.966 no C130 . C131 . 1.490(4) yes C130 . H1301 . 0.996 no C130 . H1302 . 0.983 no C131 . C132 . 1.512(4) yes C131 . H1311 . 0.986 no C131 . H1312 . 1.012 no C132 . C133 . 1.508(3) yes C132 . H1321 . 0.985 no C132 . H1322 . 0.987 no C133 . H1331 . 1.000 no C133 . H1332 . 1.004 no C134 . C135 . 1.484(3) yes C134 . H1341 . 0.993 no C134 . H1342 . 0.988 no C135 . C136 . 1.504(6) yes C135 . C1361 . 1.517(6) yes C135 . H1351 . 0.991 no C135 . H1352 . 0.981 no C136 . C137 . 1.468(5) yes C136 . H1361 . 0.950 no C136 . H1362 . 0.950 no C137 . C1361 . 1.507(6) yes C137 . H1371 . 0.985 no C137 . H1372 . 0.989 no C1361 . H1363 . 0.950 no C1361 . H1364 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Ca1 . N2 . 80.44(5) yes N1 . Ca1 . O1 . 93.21(5) yes N2 . Ca1 . O1 . 148.59(5) yes N1 . Ca1 . O2 . 140.09(6) yes N2 . Ca1 . O2 . 89.91(5) yes O1 . Ca1 . O2 . 75.30(5) yes N1 . Ca1 . H2 . 99.7(8) no N2 . Ca1 . H2 . 86.6(8) no O1 . Ca1 . H2 . 124.9(8) no O2 . Ca1 . H2 . 118.4(8) no N1 . Ca1 . H3 . 96.4(7) no N2 . Ca1 . H3 . 127.4(7) no O1 . Ca1 . H3 . 83.8(7) no O2 . Ca1 . H3 . 119.4(7) no H2 . Ca1 . H3 . 41.8(10) no N1 . Ca1 . H4 . 139.1(7) no N2 . Ca1 . H4 . 112.0(7) no O1 . Ca1 . H4 . 93.0(7) no O2 . Ca1 . H4 . 80.4(7) no H2 . Ca1 . H4 . 45.7(10) no H3 . Ca1 . H4 . 44.3(10) no N101 . Ca101 . N102 . 80.19(5) yes N101 . Ca101 . O101 . 90.41(5) yes N102 . Ca101 . O101 . 140.78(5) yes N101 . Ca101 . O102 . 147.90(5) yes N102 . Ca101 . O102 . 92.26(5) yes O101 . Ca101 . O102 . 75.81(5) yes N101 . Ca101 . H6 . 87.9(7) no N102 . Ca101 . H6 . 99.6(6) no O101 . Ca101 . H6 . 118.2(6) no O102 . Ca101 . H6 . 124.2(7) no N101 . Ca101 . H7 . 112.3(6) no N102 . Ca101 . H7 . 140.2(6) no O101 . Ca101 . H7 . 78.6(6) no O102 . Ca101 . H7 . 93.5(6) no H6 . Ca101 . H7 . 46.3(9) no N101 . Ca101 . H8 . 130.3(7) no N102 . Ca101 . H8 . 97.5(7) no O101 . Ca101 . H8 . 116.9(6) no O102 . Ca101 . H8 . 81.5(7) no H6 . Ca101 . H8 . 43.1(9) no H7 . Ca101 . H8 . 44.9(9) no H1 . B1 . H2 . 114(2) no H1 . B1 . H3 . 116.1(20) no H2 . B1 . H3 . 102(2) no H1 . B1 . H4 . 111.9(19) no H2 . B1 . H4 . 108(2) no H3 . B1 . H4 . 104.1(20) no H5 . B101 . H6 . 112.9(19) no H5 . B101 . H7 . 111.4(19) no H6 . B101 . H7 . 108.0(18) no H5 . B101 . H8 . 112.9(20) no H6 . B101 . H8 . 105.2(19) no H7 . B101 . H8 . 106.0(18) no Ca1 . N1 . C1 . 120.97(12) yes Ca1 . N1 . C6 . 120.94(11) yes C1 . N1 . C6 . 117.60(15) yes Ca1 . N2 . C3 . 120.43(12) yes Ca1 . N2 . C18 . 118.55(11) yes C3 . N2 . C18 . 119.66(16) yes Ca101 . N101 . C101 . 121.60(13) yes Ca101 . N101 . C106 . 117.80(11) yes C101 . N101 . C106 . 119.43(16) yes Ca101 . N102 . C103 . 122.17(12) yes Ca101 . N102 . C118 . 119.66(11) yes C103 . N102 . C118 . 118.09(15) yes Ca1 . O1 . C30 . 135.50(12) yes Ca1 . O1 . C33 . 115.78(12) yes C30 . O1 . C33 . 108.47(15) yes Ca1 . O2 . C34 . 130.13(14) yes Ca1 . O2 . C37 . 121.02(13) yes C34 . O2 . C37 . 108.83(18) yes Ca101 . O101 . C130 . 122.03(12) yes Ca101 . O101 . C133 . 129.53(12) yes C130 . O101 . C133 . 108.44(16) yes Ca101 . O102 . C134 . 114.37(12) yes Ca101 . O102 . C137 . 136.99(12) yes C134 . O102 . C137 . 107.73(15) yes N1 . C1 . C2 . 125.07(17) yes N1 . C1 . C4 . 119.80(17) yes C2 . C1 . C4 . 115.08(16) yes C1 . C2 . C3 . 131.03(18) yes C1 . C2 . H21 . 114.3 no C3 . C2 . H21 . 114.5 no C2 . C3 . N2 . 124.78(18) yes C2 . C3 . C5 . 113.93(17) yes N2 . C3 . C5 . 121.27(18) yes C1 . C4 . H41 . 110.1 no C1 . C4 . H42 . 109.3 no H41 . C4 . H42 . 108.4 no C1 . C4 . H43 . 109.7 no H41 . C4 . H43 . 110.0 no H42 . C4 . H43 . 109.3 no C3 . C5 . H51 . 110.9 no C3 . C5 . H52 . 109.4 no H51 . C5 . H52 . 108.7 no C3 . C5 . H53 . 108.1 no H51 . C5 . H53 . 110.0 no H52 . C5 . H53 . 109.8 no N1 . C6 . C7 . 121.69(17) yes N1 . C6 . C11 . 118.19(17) yes C7 . C6 . C11 . 120.07(18) yes C6 . C7 . C8 . 118.62(18) yes C6 . C7 . C12 . 122.43(17) yes C8 . C7 . C12 . 118.95(18) yes C7 . C8 . C9 . 121.53(19) yes C7 . C8 . H81 . 118.9 no C9 . C8 . H81 . 119.6 no C8 . C9 . C10 . 119.47(19) yes C8 . C9 . H91 . 120.4 no C10 . C9 . H91 . 120.1 no C9 . C10 . C11 . 121.41(19) yes C9 . C10 . H101 . 120.1 no C11 . C10 . H101 . 118.5 no C6 . C11 . C10 . 118.87(18) yes C6 . C11 . C15 . 121.56(17) yes C10 . C11 . C15 . 119.57(17) yes C7 . C12 . C13 . 110.77(16) yes C7 . C12 . C14 . 111.43(17) yes C13 . C12 . C14 . 109.34(17) yes C7 . C12 . H121 . 107.7 no C13 . C12 . H121 . 108.5 no C14 . C12 . H121 . 109.1 no C12 . C13 . H131 . 110.4 no C12 . C13 . H132 . 109.8 no H131 . C13 . H132 . 110.0 no C12 . C13 . H133 . 109.8 no H131 . C13 . H133 . 108.1 no H132 . C13 . H133 . 108.7 no C12 . C14 . H141 . 107.6 no C12 . C14 . H142 . 110.2 no H141 . C14 . H142 . 110.8 no C12 . C14 . H143 . 108.2 no H141 . C14 . H143 . 110.5 no H142 . C14 . H143 . 109.5 no C11 . C15 . C16 . 111.65(18) yes C11 . C15 . C17 . 112.03(19) yes C16 . C15 . C17 . 110.0(2) yes C11 . C15 . H151 . 108.2 no C16 . C15 . H151 . 106.8 no C17 . C15 . H151 . 108.0 no C15 . C16 . H161 . 108.2 no C15 . C16 . H162 . 107.1 no H161 . C16 . H162 . 110.8 no C15 . C16 . H163 . 107.8 no H161 . C16 . H163 . 110.1 no H162 . C16 . H163 . 112.6 no C15 . C17 . H171 . 109.8 no C15 . C17 . H172 . 109.9 no H171 . C17 . H172 . 110.3 no C15 . C17 . H173 . 107.4 no H171 . C17 . H173 . 109.5 no H172 . C17 . H173 . 109.9 no N2 . C18 . C19 . 121.73(17) yes N2 . C18 . C23 . 118.16(18) yes C19 . C18 . C23 . 119.96(18) yes C18 . C19 . C20 . 118.9(2) yes C18 . C19 . C24 . 123.15(18) yes C20 . C19 . C24 . 117.98(19) yes C19 . C20 . C21 . 121.5(2) yes C19 . C20 . H201 . 118.7 no C21 . C20 . H201 . 119.8 no C20 . C21 . C22 . 119.4(2) yes C20 . C21 . H211 . 120.1 no C22 . C21 . H211 . 120.5 no C21 . C22 . C23 . 121.8(2) yes C21 . C22 . H221 . 118.8 no C23 . C22 . H221 . 119.4 no C18 . C23 . C22 . 118.5(2) yes C18 . C23 . C27 . 120.70(18) yes C22 . C23 . C27 . 120.80(19) yes C19 . C24 . C25 . 111.40(18) yes C19 . C24 . C26 . 111.55(19) yes C25 . C24 . C26 . 109.0(2) yes C19 . C24 . H241 . 108.3 no C25 . C24 . H241 . 108.1 no C26 . C24 . H241 . 108.4 no C24 . C25 . H251 . 108.1 no C24 . C25 . H252 . 109.2 no H251 . C25 . H252 . 109.4 no C24 . C25 . H253 . 110.1 no H251 . C25 . H253 . 110.4 no H252 . C25 . H253 . 109.5 no C24 . C26 . H261 . 108.5 no C24 . C26 . H262 . 108.7 no H261 . C26 . H262 . 108.6 no C24 . C26 . H263 . 110.9 no H261 . C26 . H263 . 110.8 no H262 . C26 . H263 . 109.2 no C23 . C27 . C28 . 113.57(19) yes C23 . C27 . C29 . 112.08(19) yes C28 . C27 . C29 . 108.91(19) yes C23 . C27 . H271 . 106.0 no C28 . C27 . H271 . 108.1 no C29 . C27 . H271 . 107.9 no C27 . C28 . H281 . 109.1 no C27 . C28 . H282 . 107.8 no H281 . C28 . H282 . 110.0 no C27 . C28 . H283 . 109.4 no H281 . C28 . H283 . 110.2 no H282 . C28 . H283 . 110.3 no C27 . C29 . H291 . 109.3 no C27 . C29 . H292 . 108.5 no H291 . C29 . H292 . 109.8 no C27 . C29 . H293 . 110.0 no H291 . C29 . H293 . 109.5 no H292 . C29 . H293 . 109.7 no O1 . C30 . C31 . 106.23(18) yes O1 . C30 . H301 . 109.5 no C31 . C30 . H301 . 110.9 no O1 . C30 . H302 . 108.9 no C31 . C30 . H302 . 108.9 no H301 . C30 . H302 . 112.2 no C30 . C31 . C32 . 103.58(19) yes C30 . C31 . H311 . 108.6 no C32 . C31 . H311 . 109.1 no C30 . C31 . H312 . 111.9 no C32 . C31 . H312 . 113.0 no H311 . C31 . H312 . 110.4 no C31 . C32 . C33 . 102.03(18) yes C31 . C32 . H321 . 110.8 no C33 . C32 . H321 . 112.2 no C31 . C32 . H322 . 111.8 no C33 . C32 . H322 . 110.8 no H321 . C32 . H322 . 109.2 no C32 . C33 . O1 . 105.37(17) yes C32 . C33 . H331 . 111.3 no O1 . C33 . H331 . 108.1 no C32 . C33 . H332 . 111.3 no O1 . C33 . H332 . 108.9 no H331 . C33 . H332 . 111.6 no O2 . C34 . C35 . 105.0(2) yes O2 . C34 . H341 . 109.8 no C35 . C34 . H341 . 109.2 no O2 . C34 . H342 . 110.1 no C35 . C34 . H342 . 112.7 no H341 . C34 . H342 . 109.9 no C34 . C35 . C36 . 102.5(2) yes C34 . C35 . H351 . 112.6 no C36 . C35 . H351 . 111.8 no C34 . C35 . H352 . 111.5 no C36 . C35 . H352 . 108.2 no H351 . C35 . H352 . 109.9 no C35 . C36 . C37 . 102.2(2) yes C35 . C36 . H361 . 109.5 no C37 . C36 . H361 . 110.4 no C35 . C36 . H362 . 110.4 no C37 . C36 . H362 . 112.0 no H361 . C36 . H362 . 111.8 no C36 . C37 . O2 . 105.9(2) yes C36 . C37 . H371 . 112.6 no O2 . C37 . H371 . 109.8 no C36 . C37 . H372 . 111.2 no O2 . C37 . H372 . 107.5 no H371 . C37 . H372 . 109.6 no N101 . C101 . C102 . 124.73(18) yes N101 . C101 . C104 . 120.81(18) yes C102 . C101 . C104 . 114.42(17) yes C101 . C102 . C103 . 130.98(18) yes C101 . C102 . H1021 . 114.0 no C103 . C102 . H1021 . 114.8 no C102 . C103 . N102 . 125.28(17) yes C102 . C103 . C105 . 114.85(17) yes N102 . C103 . C105 . 119.85(18) yes C101 . C104 . H1041 . 110.6 no C101 . C104 . H1042 . 109.8 no H1041 . C104 . H1042 . 109.9 no C101 . C104 . H1043 . 109.8 no H1041 . C104 . H1043 . 108.9 no H1042 . C104 . H1043 . 107.7 no C103 . C105 . H1051 . 110.5 no C103 . C105 . H1052 . 110.2 no H1051 . C105 . H1052 . 108.8 no C103 . C105 . H1053 . 109.5 no H1051 . C105 . H1053 . 108.6 no H1052 . C105 . H1053 . 109.2 no N101 . C106 . C107 . 121.87(17) yes N101 . C106 . C111 . 118.01(16) yes C107 . C106 . C111 . 119.96(17) yes C106 . C107 . C108 . 118.82(18) yes C106 . C107 . C112 . 122.99(17) yes C108 . C107 . C112 . 118.19(18) yes C107 . C108 . C109 . 121.15(19) yes C107 . C108 . H1081 . 118.2 no C109 . C108 . H1081 . 120.7 no C108 . C109 . C110 . 119.75(19) yes C108 . C109 . H1091 . 120.0 no C110 . C109 . H1091 . 120.3 no C109 . C110 . C111 . 121.60(19) yes C109 . C110 . H1101 . 120.1 no C111 . C110 . H1101 . 118.3 no C106 . C111 . C110 . 118.68(18) yes C106 . C111 . C115 . 120.41(17) yes C110 . C111 . C115 . 120.90(17) yes C107 . C112 . C113 . 110.68(17) yes C107 . C112 . C114 . 111.90(17) yes C113 . C112 . C114 . 109.63(17) yes C107 . C112 . H1121 . 107.4 no C113 . C112 . H1121 . 108.4 no C114 . C112 . H1121 . 108.7 no C112 . C113 . H1131 . 108.9 no C112 . C113 . H1132 . 110.8 no H1131 . C113 . H1132 . 110.3 no C112 . C113 . H1133 . 108.6 no H1131 . C113 . H1133 . 108.4 no H1132 . C113 . H1133 . 109.8 no C112 . C114 . H1141 . 110.3 no C112 . C114 . H1142 . 110.9 no H1141 . C114 . H1142 . 109.0 no C112 . C114 . H1143 . 109.5 no H1141 . C114 . H1143 . 109.0 no H1142 . C114 . H1143 . 108.2 no C111 . C115 . C116 . 111.47(17) yes C111 . C115 . C117 . 113.69(17) yes C116 . C115 . C117 . 108.91(17) yes C111 . C115 . H1151 . 107.6 no C116 . C115 . H1151 . 106.9 no C117 . C115 . H1151 . 108.0 no C115 . C116 . H1161 . 109.3 no C115 . C116 . H1162 . 110.6 no H1161 . C116 . H1162 . 109.6 no C115 . C116 . H1163 . 107.8 no H1161 . C116 . H1163 . 109.9 no H1162 . C116 . H1163 . 109.6 no C115 . C117 . H1171 . 109.5 no C115 . C117 . H1172 . 110.7 no H1171 . C117 . H1172 . 109.0 no C115 . C117 . H1173 . 109.5 no H1171 . C117 . H1173 . 109.1 no H1172 . C117 . H1173 . 109.1 no N102 . C118 . C119 . 121.36(17) yes N102 . C118 . C123 . 118.62(17) yes C119 . C118 . C123 . 119.91(18) yes C118 . C119 . C120 . 118.37(19) yes C118 . C119 . C124 . 122.91(18) yes C120 . C119 . C124 . 118.70(18) yes C119 . C120 . C121 . 121.6(2) yes C119 . C120 . H1201 . 118.7 no C121 . C120 . H1201 . 119.7 no C120 . C121 . C122 . 119.7(2) yes C120 . C121 . H1211 . 119.7 no C122 . C121 . H1211 . 120.6 no C121 . C122 . C123 . 121.2(2) yes C121 . C122 . H1221 . 119.6 no C123 . C122 . H1221 . 119.1 no C118 . C123 . C122 . 119.20(19) yes C118 . C123 . C127 . 121.83(18) yes C122 . C123 . C127 . 118.95(18) yes C119 . C124 . C125 . 110.60(18) yes C119 . C124 . C126 . 111.99(18) yes C125 . C124 . C126 . 109.96(18) yes C119 . C124 . H1241 . 107.7 no C125 . C124 . H1241 . 108.9 no C126 . C124 . H1241 . 107.5 no C124 . C125 . H1251 . 108.3 no C124 . C125 . H1252 . 107.7 no H1251 . C125 . H1252 . 110.5 no C124 . C125 . H1253 . 110.1 no H1251 . C125 . H1253 . 110.2 no H1252 . C125 . H1253 . 110.0 no C124 . C126 . H1261 . 108.5 no C124 . C126 . H1262 . 108.3 no H1261 . C126 . H1262 . 110.1 no C124 . C126 . H1263 . 109.9 no H1261 . C126 . H1263 . 109.9 no H1262 . C126 . H1263 . 110.1 no C123 . C127 . C128 . 111.30(18) yes C123 . C127 . C129 . 111.11(19) yes C128 . C127 . C129 . 110.0(2) yes C123 . C127 . H1271 . 107.5 no C128 . C127 . H1271 . 107.6 no C129 . C127 . H1271 . 109.3 no C127 . C128 . H1281 . 110.2 no C127 . C128 . H1282 . 108.3 no H1281 . C128 . H1282 . 108.4 no C127 . C128 . H1283 . 110.1 no H1281 . C128 . H1283 . 109.4 no H1282 . C128 . H1283 . 110.4 no C127 . C129 . H1291 . 109.7 no C127 . C129 . H1292 . 107.6 no H1291 . C129 . H1292 . 110.3 no C127 . C129 . H1293 . 109.8 no H1291 . C129 . H1293 . 110.7 no H1292 . C129 . H1293 . 108.7 no O101 . C130 . C131 . 106.5(2) yes O101 . C130 . H1301 . 107.0 no C131 . C130 . H1301 . 110.8 no O101 . C130 . H1302 . 108.1 no C131 . C130 . H1302 . 113.0 no H1301 . C130 . H1302 . 111.1 no C130 . C131 . C132 . 102.1(2) yes C130 . C131 . H1311 . 112.7 no C132 . C131 . H1311 . 110.5 no C130 . C131 . H1312 . 110.5 no C132 . C131 . H1312 . 109.8 no H1311 . C131 . H1312 . 110.9 no C131 . C132 . C133 . 102.0(2) yes C131 . C132 . H1321 . 108.4 no C133 . C132 . H1321 . 112.6 no C131 . C132 . H1322 . 110.5 no C133 . C132 . H1322 . 111.4 no H1321 . C132 . H1322 . 111.5 no C132 . C133 . O101 . 105.18(18) yes C132 . C133 . H1331 . 111.9 no O101 . C133 . H1331 . 110.1 no C132 . C133 . H1332 . 109.6 no O101 . C133 . H1332 . 109.0 no H1331 . C133 . H1332 . 110.9 no O102 . C134 . C135 . 106.21(18) yes O102 . C134 . H1341 . 108.9 no C135 . C134 . H1341 . 111.6 no O102 . C134 . H1342 . 107.3 no C135 . C134 . H1342 . 111.8 no H1341 . C134 . H1342 . 110.8 no C134 . C135 . C136 . 99.1(3) yes C134 . C135 . C1361 . 108.2(3) yes C134 . C135 . H1351 . 109.7 no C136 . C135 . H1351 . 125.1 no C1361 . C135 . H1351 . 93.3 no C134 . C135 . H1352 . 112.5 no C136 . C135 . H1352 . 101.4 no C1361 . C135 . H1352 . 122.6 no H1351 . C135 . H1352 . 108.6 no C135 . C136 . C137 . 105.8(3) yes C135 . C136 . H1361 . 110.2 no C137 . C136 . H1361 . 110.4 no C135 . C136 . H1362 . 110.5 no C137 . C136 . H1362 . 110.3 no H1361 . C136 . H1362 . 109.5 no C136 . C137 . O102 . 104.8(2) yes O102 . C137 . C1361 . 106.2(3) yes C136 . C137 . H1371 . 124.9 no O102 . C137 . H1371 . 109.0 no C1361 . C137 . H1371 . 95.4 no C136 . C137 . H1372 . 97.8 no O102 . C137 . H1372 . 109.6 no C1361 . C137 . H1372 . 125.5 no H1371 . C137 . H1372 . 109.7 no C135 . C1361 . C137 . 103.3(3) yes C135 . C1361 . H1363 . 116.3 no C137 . C1361 . H1363 . 116.8 no C135 . C1361 . H1364 . 104.8 no C137 . C1361 . H1364 . 105.0 no H1363 . C1361 . H1364 . 109.5 no B1 . H2 . Ca1 . 88.5(18) no B1 . H3 . Ca1 . 87.7(16) no B1 . H4 . Ca1 . 88.7(15) no B101 . H6 . Ca101 . 87.4(14) no B101 . H7 . Ca101 . 86.2(13) no B101 . H8 . Ca101 . 85.2(15) no data_compound_3 _database_code_depnum_ccdc_archive 'CCDC 900903' #TrackingRef 'MPB69.cif' # local code MPB69 _chemical_name_systematic ; Sr{HC(C(Me)NAr')2}(BH4)(THF)2 ; _cell_length_a 14.6050(4) _cell_length_b 15.7037(4) _cell_length_c 17.8465(3) _cell_angle_alpha 76.402(2) _cell_angle_beta 81.680(2) _cell_angle_gamma 70.540(2) _cell_volume 3741.29(16) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Sr -0.3528 1.8200 17.5663 1.5564 9.8184 14.0988 5.4220 0.1664 2.6694 132.3760 2.5064 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 _chemical_formula_sum 'C37 H61 B1 N2 O2 Sr1' _chemical_formula_moiety 'C37 H61 B1 N2 O2 Sr1' _chemical_compound_source ? _chemical_formula_weight 664.33 _cell_measurement_reflns_used 7521 _cell_measurement_theta_min 3.56 _cell_measurement_theta_max 75.76 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_min 0.010 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_max 0.020 _exptl_crystal_density_diffrn 1.179 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1424 _exptl_absorpt_coefficient_mu 2.230 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlisPro (Agilent, 2011)' _exptl_absorpt_correction_T_min 0.96 _exptl_absorpt_correction_T_max 0.98 _diffrn_measurement_device_type 'Agilent Technologies SuperNova' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_measurement_method \w _computing_data_collection 'CrysAlisPro, (Agilent, 2011)' _computing_cell_refinement 'CrysAlisPro, (Agilent, 2011)' _computing_data_reduction 'CrysAlisPro, (Agilent, 2011)' _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 150 _diffrn_reflns_number 39797 _reflns_number_total 15569 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_theta_min 3.046 _diffrn_reflns_theta_max 76.826 _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 74.521 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 22 _reflns_limit_h_min -18 _reflns_limit_h_max 18 _reflns_limit_k_min -18 _reflns_limit_k_max 19 _reflns_limit_l_min 0 _reflns_limit_l_max 22 _oxford_diffrn_Wilson_B_factor 2.04 _oxford_diffrn_Wilson_scale 0.06 _atom_sites_solution_primary Other _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -0.51 _refine_diff_density_max 0.54 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>3.0\s(I) _refine_ls_number_reflns 12914 _refine_ls_number_restraints 74 _refine_ls_number_parameters 810 _oxford_refine_ls_R_factor_ref 0.0326 _refine_ls_wR_factor_ref 0.0099 _refine_ls_goodness_of_fit_ref 1.0491 _refine_ls_shift/su_max 0.0034978 _refine_ls_shift/su_mean 0.0001035 # The values computed from all data _oxford_reflns_number_all 15508 _refine_ls_R_factor_all 0.0392 _refine_ls_wR_factor_all 0.0114 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 13421 _refine_ls_R_factor_gt 0.0339 _refine_ls_wR_factor_gt 0.0101 _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: -0.706E-01 -11.9 -4.73 -5.22 -2.51 ; 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 Sr1 Sr 0.577563(10) 0.602098(9) 0.298503(7) 0.0235 1.0000 Uani D . . . . . N1 N 0.55788(9) 0.60501(8) 0.15910(7) 0.0213 1.0000 Uani . . . . . . N2 N 0.68254(9) 0.69575(8) 0.22052(7) 0.0235 1.0000 Uani . . . . . . O1 O 0.39890(8) 0.61759(9) 0.33342(7) 0.0360 1.0000 Uani . . . . . . O2 O 0.51970(9) 0.70881(8) 0.39617(6) 0.0356 1.0000 Uani . . . . . . C1 C 0.63209(11) 0.59761(10) 0.10631(8) 0.0236 1.0000 Uani . . . . . . C2 C 0.71529(11) 0.62362(10) 0.10899(8) 0.0258 1.0000 Uani . . . . . . C3 C 0.73250(10) 0.67752(10) 0.15529(8) 0.0246 1.0000 Uani . . . . . . C4 C 0.63183(12) 0.56161(12) 0.03437(8) 0.0305 1.0000 Uani . . . . . . C5 C 0.81538(12) 0.71722(12) 0.12308(10) 0.0345 1.0000 Uani . . . . . . C6 C 0.47104(10) 0.59040(10) 0.14447(8) 0.0220 1.0000 Uani . . . . . . C7 C 0.46165(11) 0.50135(10) 0.15871(8) 0.0249 1.0000 Uani . . . . . . C8 C 0.37149(12) 0.49238(11) 0.15155(9) 0.0298 1.0000 Uani . . . . . . C9 C 0.29226(12) 0.56820(12) 0.12980(10) 0.0328 1.0000 Uani . . . . . . C10 C 0.30255(11) 0.65575(11) 0.11444(10) 0.0310 1.0000 Uani . . . . . . C11 C 0.39047(11) 0.66854(10) 0.12166(8) 0.0254 1.0000 Uani . . . . . . C12 C 0.54568(12) 0.41440(11) 0.18202(9) 0.0288 1.0000 Uani . . . . . . C13 C 0.56605(14) 0.34840(12) 0.12647(11) 0.0413 1.0000 Uani . . . . . . C14 C 0.52498(14) 0.36458(12) 0.26435(10) 0.0399 1.0000 Uani . . . . . . C15 C 0.39996(12) 0.76479(11) 0.10509(10) 0.0301 1.0000 Uani . . . . . . C16 C 0.45276(14) 0.78665(12) 0.02579(11) 0.0411 1.0000 Uani . . . . . . C17 C 0.30217(13) 0.84075(12) 0.11019(12) 0.0388 1.0000 Uani . . . . . . C18 C 0.69416(11) 0.76642(11) 0.25284(9) 0.0257 1.0000 Uani . . . . . . C19 C 0.74983(12) 0.74387(12) 0.31716(10) 0.0325 1.0000 Uani . . . . . . C20 C 0.75200(13) 0.81522(14) 0.35054(12) 0.0426 1.0000 Uani . . . . . . C21 C 0.70238(14) 0.90624(13) 0.32164(13) 0.0454 1.0000 Uani . . . . . . C22 C 0.64946(12) 0.92789(12) 0.25787(11) 0.0368 1.0000 Uani . . . . . . C23 C 0.64307(11) 0.85933(11) 0.22325(9) 0.0288 1.0000 Uani . . . . . . C24 C 0.80994(13) 0.64628(12) 0.34995(11) 0.0376 1.0000 Uani . . . . . . C25 C 0.91900(14) 0.63359(15) 0.33051(13) 0.0520 1.0000 Uani . . . . . . C26 C 0.78897(17) 0.61911(15) 0.43712(12) 0.0513 1.0000 Uani . . . . . . C27 C 0.57681(12) 0.88694(11) 0.15751(10) 0.0326 1.0000 Uani . . . . . . C28 C 0.60406(18) 0.95730(18) 0.09091(13) 0.0623 1.0000 Uani . . . . . . C29 C 0.47123(13) 0.92561(15) 0.18655(12) 0.0461 1.0000 Uani . . . . . . C30 C 0.32931(15) 0.70825(15) 0.31783(14) 0.0543 1.0000 Uani . . . . . . C31 C 0.23120(15) 0.69560(18) 0.32597(15) 0.0598 1.0000 Uani . . . . . . C32 C 0.24608(16) 0.60841(16) 0.38702(17) 0.0641 1.0000 Uani . . . . . . C33 C 0.34734(16) 0.55284(16) 0.36418(19) 0.0693 1.0000 Uani . . . . . . C34 C 0.48737(17) 0.66473(15) 0.47124(10) 0.0472 1.0000 Uani . . . . . . C35 C 0.4992(2) 0.71557(17) 0.52711(12) 0.0619 1.0000 Uani . . . . . . C36 C 0.5064(2) 0.80678(16) 0.48084(12) 0.0666 1.0000 Uani . . . . . . C37 C 0.49603(14) 0.80487(13) 0.39872(10) 0.0381 1.0000 Uani . . . . . . B1 B 0.68107(14) 0.43042(13) 0.38540(10) 0.0297 1.0000 Uani D . . . . . H1 H 0.7186(10) 0.3669(8) 0.4172(8) 0.096(5) 1.0000 Uiso D . . . . . H2 H 0.6061(7) 0.4422(8) 0.3969(9) 0.096(5) 1.0000 Uiso D . . . . . H3 H 0.6981(12) 0.4316(8) 0.3264(6) 0.096(5) 1.0000 Uiso D . . . . . H4 H 0.6994(12) 0.4832(7) 0.3998(9) 0.096(5) 1.0000 Uiso D . . . . . H21 H 0.7683 0.6013 0.0736 0.0304 1.0000 Uiso R . . . . . H41 H 0.6903 0.5610 0.0029 0.0368 1.0000 Uiso R . . . . . H42 H 0.6275 0.5008 0.0490 0.0368 1.0000 Uiso R . . . . . H43 H 0.5776 0.6006 0.0062 0.0368 1.0000 Uiso R . . . . . H51 H 0.8635 0.6965 0.1595 0.0411 1.0000 Uiso R . . . . . H52 H 0.8436 0.6976 0.0762 0.0411 1.0000 Uiso R . . . . . H53 H 0.7906 0.7826 0.1135 0.0411 1.0000 Uiso R . . . . . H81 H 0.3645 0.4326 0.1619 0.0354 1.0000 Uiso R . . . . . H91 H 0.2314 0.5608 0.1254 0.0391 1.0000 Uiso R . . . . . H101 H 0.2482 0.7080 0.0988 0.0366 1.0000 Uiso R . . . . . H121 H 0.6024 0.4316 0.1811 0.0340 1.0000 Uiso R . . . . . H131 H 0.5825 0.3782 0.0760 0.0492 1.0000 Uiso R . . . . . H132 H 0.6187 0.2949 0.1430 0.0492 1.0000 Uiso R . . . . . H133 H 0.5097 0.3312 0.1259 0.0492 1.0000 Uiso R . . . . . H141 H 0.5782 0.3104 0.2779 0.0483 1.0000 Uiso R . . . . . H142 H 0.4674 0.3482 0.2668 0.0483 1.0000 Uiso R . . . . . H143 H 0.5166 0.4042 0.2994 0.0483 1.0000 Uiso R . . . . . H151 H 0.4382 0.7667 0.1430 0.0355 1.0000 Uiso R . . . . . H161 H 0.4574 0.8472 0.0173 0.0493 1.0000 Uiso R . . . . . H162 H 0.5163 0.7435 0.0243 0.0493 1.0000 Uiso R . . . . . H163 H 0.4175 0.7827 -0.0134 0.0493 1.0000 Uiso R . . . . . H171 H 0.2716 0.8305 0.1608 0.0467 1.0000 Uiso R . . . . . H172 H 0.3127 0.8991 0.0993 0.0467 1.0000 Uiso R . . . . . H173 H 0.2615 0.8396 0.0737 0.0467 1.0000 Uiso R . . . . . H201 H 0.7884 0.8008 0.3944 0.0509 1.0000 Uiso R . . . . . H211 H 0.7044 0.9536 0.3455 0.0543 1.0000 Uiso R . . . . . H221 H 0.6172 0.9907 0.2370 0.0440 1.0000 Uiso R . . . . . H241 H 0.7934 0.6059 0.3260 0.0448 1.0000 Uiso R . . . . . H251 H 0.9553 0.5709 0.3478 0.0615 1.0000 Uiso R . . . . . H252 H 0.9313 0.6506 0.2762 0.0615 1.0000 Uiso R . . . . . H253 H 0.9379 0.6715 0.3556 0.0615 1.0000 Uiso R . . . . . H261 H 0.7214 0.6271 0.4483 0.0617 1.0000 Uiso R . . . . . H262 H 0.8250 0.5564 0.4547 0.0617 1.0000 Uiso R . . . . . H263 H 0.8075 0.6570 0.4626 0.0617 1.0000 Uiso R . . . . . H271 H 0.5834 0.8332 0.1388 0.0382 1.0000 Uiso R . . . . . H281 H 0.5612 0.9728 0.0511 0.0755 1.0000 Uiso R . . . . . H282 H 0.6690 0.9313 0.0714 0.0755 1.0000 Uiso R . . . . . H283 H 0.5991 1.0112 0.1087 0.0755 1.0000 Uiso R . . . . . H291 H 0.4533 0.8803 0.2258 0.0548 1.0000 Uiso R . . . . . H292 H 0.4635 0.9784 0.2071 0.0548 1.0000 Uiso R . . . . . H293 H 0.4309 0.9424 0.1448 0.0548 1.0000 Uiso R . . . . . H301 H 0.3328 0.7432 0.3535 0.0651 1.0000 Uiso R . . . . . H302 H 0.3418 0.7390 0.2667 0.0651 1.0000 Uiso R . . . . . H311 H 0.2144 0.6885 0.2788 0.0729 1.0000 Uiso R . . . . . H312 H 0.1825 0.7459 0.3433 0.0729 1.0000 Uiso R . . . . . H321 H 0.2001 0.5785 0.3845 0.0760 1.0000 Uiso R . . . . . H322 H 0.2413 0.6202 0.4375 0.0760 1.0000 Uiso R . . . . . H331 H 0.3464 0.5198 0.3262 0.0821 1.0000 Uiso R . . . . . H332 H 0.3768 0.5108 0.4082 0.0821 1.0000 Uiso R . . . . . H341 H 0.4210 0.6683 0.4719 0.0565 1.0000 Uiso R . . . . . H342 H 0.5261 0.6019 0.4834 0.0565 1.0000 Uiso R . . . . . H351 H 0.4447 0.7246 0.5639 0.0751 1.0000 Uiso R . . . . . H352 H 0.5569 0.6826 0.5531 0.0751 1.0000 Uiso R . . . . . H361 H 0.4551 0.8559 0.4974 0.0811 1.0000 Uiso R . . . . . H362 H 0.5673 0.8137 0.4860 0.0811 1.0000 Uiso R . . . . . H371 H 0.5405 0.8311 0.3649 0.0452 1.0000 Uiso R . . . . . H372 H 0.4316 0.8379 0.3844 0.0452 1.0000 Uiso R . . . . . Sr101 Sr 0.078789(10) 0.103590(10) 0.294491(7) 0.0239 1.0000 Uani D U . . . . N101 N 0.05874(9) 0.10624(8) 0.15657(7) 0.0211 1.0000 Uani . . . . . . N102 N 0.18491(9) 0.19702(8) 0.21573(7) 0.0240 1.0000 Uani . . . . . . O101 O -0.10217(9) 0.12604(10) 0.33270(7) 0.0403 1.0000 Uani . U . . . . O102 O 0.02954(9) 0.20825(9) 0.39281(7) 0.0393 1.0000 Uani . . . . . . C101 C 0.13421(10) 0.09662(10) 0.10440(8) 0.0223 1.0000 Uani . . . . . . C102 C 0.21987(11) 0.11701(10) 0.10888(8) 0.0251 1.0000 Uani . . . . . . C103 C 0.23952(11) 0.17063(10) 0.15454(9) 0.0246 1.0000 Uani . . . . . . C104 C 0.12980(12) 0.06375(12) 0.03190(9) 0.0293 1.0000 Uani . . . . . . C105 C 0.33115(12) 0.19860(13) 0.12647(10) 0.0354 1.0000 Uani . . . . . . C106 C -0.03032(10) 0.10200(10) 0.13595(8) 0.0217 1.0000 Uani . . . . . . C107 C -0.05552(11) 0.01959(10) 0.15698(8) 0.0243 1.0000 Uani . . . . . . C108 C -0.14663(11) 0.02109(11) 0.14034(9) 0.0295 1.0000 Uani . . . . . . C109 C -0.21144(11) 0.10075(12) 0.10276(9) 0.0312 1.0000 Uani . . . . . . C110 C -0.18583(11) 0.18110(11) 0.08121(9) 0.0305 1.0000 Uani . . . . . . C111 C -0.09656(11) 0.18347(10) 0.09814(8) 0.0265 1.0000 Uani . . . . . . C112 C 0.01341(11) -0.07084(11) 0.19651(9) 0.0287 1.0000 Uani . . . . . . C113 C 0.03671(13) -0.14565(12) 0.14885(11) 0.0395 1.0000 Uani . . . . . . C114 C -0.02946(14) -0.10379(13) 0.27737(10) 0.0411 1.0000 Uani . . . . . . C115 C -0.07323(12) 0.27418(11) 0.07692(10) 0.0323 1.0000 Uani . . . . . . C116 C -0.14615(19) 0.34658(15) 0.11705(16) 0.0693 1.0000 Uani . . . . . . C117 C -0.06706(18) 0.30987(16) -0.01018(12) 0.0540 1.0000 Uani . . . . . . C118 C 0.20380(11) 0.26154(11) 0.25146(9) 0.0264 1.0000 Uani . . . . . . C119 C 0.27161(12) 0.23212(12) 0.30835(10) 0.0325 1.0000 Uani . . . . . . C120 C 0.27900(13) 0.29616(14) 0.34773(11) 0.0408 1.0000 Uani . . . . . . C121 C 0.22254(14) 0.38750(14) 0.33116(12) 0.0448 1.0000 Uani . . . . . . C122 C 0.15767(13) 0.41644(13) 0.27455(11) 0.0396 1.0000 Uani . . . . . . C123 C 0.14624(12) 0.35508(11) 0.23397(9) 0.0302 1.0000 Uani . . . . . . C124 C 0.33786(13) 0.13390(13) 0.32904(11) 0.0386 1.0000 Uani . . . . . . C125 C 0.44546(14) 0.12830(16) 0.31542(13) 0.0518 1.0000 Uani . . . . . . C126 C 0.31806(17) 0.08875(16) 0.41323(12) 0.0534 1.0000 Uani . . . . . . C127 C 0.07249(13) 0.38775(11) 0.17284(10) 0.0346 1.0000 Uani . . . . . . C128 C 0.12115(16) 0.39993(14) 0.09103(11) 0.0466 1.0000 Uani . . . . . . C129 C -0.00807(15) 0.47728(13) 0.18204(13) 0.0480 1.0000 Uani . . . . . . C130 C -0.19362(14) 0.16678(18) 0.29706(11) 0.0526 1.0000 Uani . U . . . . C131 C -0.2682(4) 0.1431(4) 0.3638(3) 0.0405 0.5000 Uani . U . . . . C132 C -0.21497(15) 0.06692(15) 0.41711(12) 0.0477 1.0000 Uani . U . . . . C133 C -0.12414(16) 0.09210(17) 0.41390(10) 0.0507 1.0000 Uani . U . . . . C134 C 0.0515(2) 0.1972(2) 0.47046(15) 0.0737 1.0000 Uani . . . . . . C135 C -0.0252(2) 0.2695(2) 0.50340(17) 0.0860 1.0000 Uani . . . . . . C136 C -0.0482(2) 0.34764(19) 0.43494(19) 0.0768 1.0000 Uani . . . . . . C137 C -0.04064(17) 0.29730(15) 0.37088(12) 0.0559 1.0000 Uani . . . . . . C1311 C -0.2613(4) 0.1225(4) 0.3353(3) 0.0468 0.5000 Uani . U . . . . B101 B 0.17939(13) -0.06823(12) 0.37872(9) 0.0272 1.0000 Uani D . . . . . H5 H 0.2160(10) -0.1314(8) 0.4104(8) 0.125(6) 1.0000 Uiso D . . . . . H6 H 0.2279(7) -0.0369(9) 0.3467(11) 0.125(6) 1.0000 Uiso D . . . . . H7 H 0.1359(14) -0.0268(8) 0.4155(5) 0.125(6) 1.0000 Uiso D . . . . . H8 H 0.1356(14) -0.0761(6) 0.3423(11) 0.125(6) 1.0000 Uiso D . . . . . H1021 H 0.2734 0.0906 0.0756 0.0293 1.0000 Uiso R . . . . . H1041 H 0.0700 0.0515 0.0336 0.0352 1.0000 Uiso R . . . . . H1042 H 0.1825 0.0090 0.0288 0.0352 1.0000 Uiso R . . . . . H1043 H 0.1346 0.1101 -0.0122 0.0352 1.0000 Uiso R . . . . . H1051 H 0.3247 0.2343 0.0754 0.0419 1.0000 Uiso R . . . . . H1052 H 0.3398 0.2341 0.1597 0.0419 1.0000 Uiso R . . . . . H1053 H 0.3860 0.1449 0.1267 0.0419 1.0000 Uiso R . . . . . H1081 H -0.1647 -0.0337 0.1554 0.0347 1.0000 Uiso R . . . . . H1091 H -0.2729 0.1005 0.0915 0.0373 1.0000 Uiso R . . . . . H1101 H -0.2299 0.2355 0.0545 0.0361 1.0000 Uiso R . . . . . H1121 H 0.0726 -0.0608 0.2019 0.0339 1.0000 Uiso R . . . . . H1131 H 0.0797 -0.2012 0.1751 0.0471 1.0000 Uiso R . . . . . H1132 H 0.0667 -0.1263 0.0998 0.0471 1.0000 Uiso R . . . . . H1133 H -0.0218 -0.1558 0.1420 0.0471 1.0000 Uiso R . . . . . H1141 H 0.0145 -0.1603 0.3011 0.0497 1.0000 Uiso R . . . . . H1142 H -0.0897 -0.1127 0.2733 0.0497 1.0000 Uiso R . . . . . H1143 H -0.0399 -0.0588 0.3078 0.0497 1.0000 Uiso R . . . . . H1151 H -0.0113 0.2631 0.0947 0.0378 1.0000 Uiso R . . . . . H1161 H -0.1299 0.4023 0.1027 0.0841 1.0000 Uiso R . . . . . H1162 H -0.1449 0.3256 0.1715 0.0841 1.0000 Uiso R . . . . . H1163 H -0.2095 0.3572 0.1021 0.0841 1.0000 Uiso R . . . . . H1171 H -0.0171 0.2658 -0.0339 0.0645 1.0000 Uiso R . . . . . H1172 H -0.0526 0.3664 -0.0209 0.0645 1.0000 Uiso R . . . . . H1173 H -0.1275 0.3196 -0.0300 0.0645 1.0000 Uiso R . . . . . H1201 H 0.3238 0.2766 0.3867 0.0488 1.0000 Uiso R . . . . . H1211 H 0.2284 0.4302 0.3587 0.0533 1.0000 Uiso R . . . . . H1221 H 0.1199 0.4796 0.2629 0.0467 1.0000 Uiso R . . . . . H1241 H 0.3259 0.0992 0.2966 0.0458 1.0000 Uiso R . . . . . H1251 H 0.4587 0.1638 0.3464 0.0613 1.0000 Uiso R . . . . . H1252 H 0.4849 0.0659 0.3289 0.0613 1.0000 Uiso R . . . . . H1253 H 0.4595 0.1518 0.2624 0.0613 1.0000 Uiso R . . . . . H1261 H 0.3285 0.1231 0.4467 0.0638 1.0000 Uiso R . . . . . H1262 H 0.3609 0.0274 0.4238 0.0638 1.0000 Uiso R . . . . . H1263 H 0.2526 0.0880 0.4213 0.0638 1.0000 Uiso R . . . . . H1271 H 0.0426 0.3412 0.1782 0.0410 1.0000 Uiso R . . . . . H1281 H 0.1664 0.3427 0.0831 0.0548 1.0000 Uiso R . . . . . H1282 H 0.0730 0.4204 0.0547 0.0548 1.0000 Uiso R . . . . . H1283 H 0.1543 0.4443 0.0845 0.0548 1.0000 Uiso R . . . . . H1291 H 0.0196 0.5250 0.1785 0.0580 1.0000 Uiso R . . . . . H1292 H -0.0427 0.4682 0.2310 0.0580 1.0000 Uiso R . . . . . H1293 H -0.0514 0.4940 0.1424 0.0580 1.0000 Uiso R . . . . . H1301 H -0.1883 0.1484 0.2491 0.0644 1.0000 Uiso R . . . . . H1302 H -0.2119 0.2321 0.2887 0.0644 1.0000 Uiso R . . . . . H1311 H -0.2995 0.1943 0.3879 0.0488 0.5000 Uiso R . . . . . H1312 H -0.3155 0.1268 0.3439 0.0488 0.5000 Uiso R . . . . . H1313 H -0.3230 0.1663 0.3434 0.0598 0.5000 Uiso R . . . . . H1314 H -0.2679 0.0813 0.3066 0.0598 0.5000 Uiso R . . . . . H1321 H -0.2531 0.0747 0.4643 0.0567 1.0000 Uiso R . . . . . H1322 H -0.2005 0.0052 0.4110 0.0567 1.0000 Uiso R . . . . . H1331 H -0.1345 0.1386 0.4428 0.0604 1.0000 Uiso R . . . . . H1332 H -0.0724 0.0395 0.4337 0.0604 1.0000 Uiso R . . . . . H1341 H 0.1136 0.2040 0.4713 0.0880 1.0000 Uiso R . . . . . H1342 H 0.0510 0.1382 0.4992 0.0880 1.0000 Uiso R . . . . . H1351 H -0.0806 0.2504 0.5236 0.1042 1.0000 Uiso R . . . . . H1352 H -0.0018 0.2865 0.5429 0.1042 1.0000 Uiso R . . . . . H1361 H -0.0020 0.3802 0.4253 0.0921 1.0000 Uiso R . . . . . H1362 H -0.1117 0.3892 0.4420 0.0921 1.0000 Uiso R . . . . . H1371 H -0.1019 0.2910 0.3663 0.0684 1.0000 Uiso R . . . . . H1372 H -0.0196 0.3297 0.3232 0.0684 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 Sr1 0.02592(7) 0.02867(7) 0.01852(7) -0.00343(5) -0.00041(5) -0.01318(5) N1 0.0213(6) 0.0216(6) 0.0207(6) -0.0042(5) -0.0016(4) -0.0061(5) N2 0.0228(6) 0.0241(6) 0.0255(6) -0.0064(5) -0.0003(5) -0.0094(5) O1 0.0279(6) 0.0446(7) 0.0390(6) -0.0134(5) 0.0029(5) -0.0144(5) O2 0.0473(7) 0.0404(7) 0.0256(6) -0.0107(5) 0.0059(5) -0.0231(6) C1 0.0266(7) 0.0221(7) 0.0206(7) -0.0033(5) -0.0015(5) -0.0061(6) C2 0.0233(7) 0.0287(7) 0.0238(7) -0.0065(6) 0.0032(6) -0.0073(6) C3 0.0212(7) 0.0247(7) 0.0262(7) -0.0020(6) -0.0007(6) -0.0073(6) C4 0.0353(8) 0.0364(8) 0.0207(7) -0.0085(6) 0.0018(6) -0.0121(7) C5 0.0298(8) 0.0413(9) 0.0365(9) -0.0105(7) 0.0077(7) -0.0187(7) C6 0.0235(7) 0.0253(7) 0.0173(6) -0.0049(5) -0.0016(5) -0.0072(6) C7 0.0286(7) 0.0251(7) 0.0209(7) -0.0045(6) -0.0018(6) -0.0085(6) C8 0.0317(8) 0.0297(8) 0.0312(8) -0.0071(6) -0.0041(6) -0.0125(7) C9 0.0278(8) 0.0359(9) 0.0388(9) -0.0080(7) -0.0067(7) -0.0131(7) C10 0.0265(8) 0.0292(8) 0.0378(9) -0.0087(7) -0.0099(6) -0.0047(6) C11 0.0272(7) 0.0244(7) 0.0245(7) -0.0052(6) -0.0045(6) -0.0065(6) C12 0.0290(8) 0.0247(7) 0.0320(8) -0.0042(6) -0.0054(6) -0.0072(6) C13 0.0413(10) 0.0329(9) 0.0493(11) -0.0157(8) -0.0032(8) -0.0059(8) C14 0.0452(10) 0.0319(9) 0.0370(9) 0.0038(7) -0.0084(8) -0.0100(8) C15 0.0296(8) 0.0236(7) 0.0368(8) -0.0034(6) -0.0104(6) -0.0067(6) C16 0.0443(10) 0.0290(9) 0.0441(10) 0.0041(7) -0.0035(8) -0.0112(8) C17 0.0342(9) 0.0265(8) 0.0538(11) -0.0067(7) -0.0142(8) -0.0033(7) C18 0.0220(7) 0.0278(7) 0.0308(8) -0.0097(6) 0.0038(6) -0.0119(6) C19 0.0280(8) 0.0337(8) 0.0397(9) -0.0119(7) -0.0040(7) -0.0109(7) C20 0.0353(9) 0.0460(10) 0.0556(11) -0.0221(9) -0.0105(8) -0.0136(8) C21 0.0381(10) 0.0408(10) 0.0701(13) -0.0306(10) -0.0028(9) -0.0161(8) C22 0.0308(8) 0.0278(8) 0.0546(11) -0.0121(8) 0.0033(7) -0.0126(7) C23 0.0249(7) 0.0281(8) 0.0349(8) -0.0072(6) 0.0048(6) -0.0127(6) C24 0.0383(9) 0.0360(9) 0.0420(10) -0.0113(7) -0.0148(8) -0.0087(7) C25 0.0382(10) 0.0532(12) 0.0616(13) -0.0198(10) -0.0121(9) -0.0012(9) C26 0.0563(13) 0.0485(12) 0.0470(11) -0.0078(9) -0.0111(9) -0.0115(10) C27 0.0354(9) 0.0263(8) 0.0336(8) -0.0026(6) -0.0013(7) -0.0091(7) C28 0.0620(14) 0.0651(15) 0.0498(12) 0.0160(11) -0.0028(10) -0.0263(12) C29 0.0349(10) 0.0510(11) 0.0547(12) -0.0161(9) -0.0064(8) -0.0113(8) C30 0.0433(11) 0.0493(12) 0.0592(13) 0.0093(10) -0.0072(9) -0.0121(9) C31 0.0373(11) 0.0733(16) 0.0699(15) -0.0217(12) -0.0093(10) -0.0114(10) C32 0.0396(11) 0.0566(13) 0.0975(19) -0.0269(13) 0.0240(12) -0.0210(10) C33 0.0388(11) 0.0436(12) 0.126(2) -0.0239(13) 0.0183(13) -0.0193(10) C34 0.0695(14) 0.0500(11) 0.0276(9) -0.0071(8) 0.0072(8) -0.0307(10) C35 0.0993(19) 0.0686(15) 0.0295(10) -0.0114(10) -0.0002(11) -0.0423(14) C36 0.116(2) 0.0527(13) 0.0381(11) -0.0145(10) -0.0015(12) -0.0333(14) C37 0.0456(10) 0.0381(9) 0.0332(9) -0.0079(7) 0.0018(7) -0.0176(8) B1 0.0376(10) 0.0284(9) 0.0268(9) 0.0009(7) -0.0017(7) -0.0196(8) Sr101 0.02642(7) 0.03020(7) 0.01792(6) -0.00481(5) 0.00014(5) -0.01327(6) N101 0.0215(6) 0.0229(6) 0.0192(5) -0.0041(5) -0.0007(4) -0.0078(5) N102 0.0249(6) 0.0247(6) 0.0251(6) -0.0067(5) 0.0004(5) -0.0109(5) O101 0.0314(6) 0.0688(9) 0.0254(6) -0.0110(6) 0.0023(5) -0.0226(6) O102 0.0413(7) 0.0438(7) 0.0359(6) -0.0184(5) 0.0033(5) -0.0128(6) C101 0.0246(7) 0.0194(7) 0.0204(7) -0.0035(5) -0.0019(5) -0.0041(5) C102 0.0231(7) 0.0263(7) 0.0248(7) -0.0078(6) 0.0033(6) -0.0063(6) C103 0.0237(7) 0.0224(7) 0.0275(7) -0.0033(6) 0.0002(6) -0.0090(6) C104 0.0275(8) 0.0371(8) 0.0237(7) -0.0113(6) 0.0013(6) -0.0085(7) C105 0.0305(8) 0.0427(10) 0.0390(9) -0.0149(8) 0.0104(7) -0.0199(7) C106 0.0210(7) 0.0266(7) 0.0185(6) -0.0077(5) -0.0004(5) -0.0071(6) C107 0.0239(7) 0.0266(7) 0.0230(7) -0.0056(6) -0.0012(5) -0.0084(6) C108 0.0284(8) 0.0340(8) 0.0297(8) -0.0065(6) -0.0033(6) -0.0138(7) C109 0.0234(7) 0.0407(9) 0.0316(8) -0.0102(7) -0.0054(6) -0.0091(7) C110 0.0263(8) 0.0327(8) 0.0297(8) -0.0077(6) -0.0067(6) -0.0026(6) C111 0.0289(8) 0.0273(8) 0.0226(7) -0.0064(6) -0.0029(6) -0.0064(6) C112 0.0271(8) 0.0260(7) 0.0333(8) -0.0013(6) -0.0077(6) -0.0097(6) C113 0.0372(9) 0.0294(8) 0.0522(11) -0.0123(8) -0.0090(8) -0.0056(7) C114 0.0414(10) 0.0390(10) 0.0368(9) 0.0062(7) -0.0067(8) -0.0125(8) C115 0.0322(8) 0.0256(8) 0.0375(9) -0.0032(7) -0.0096(7) -0.0059(6) C116 0.0732(16) 0.0351(11) 0.0971(19) -0.0268(12) 0.0271(14) -0.0183(11) C117 0.0677(14) 0.0560(13) 0.0455(11) 0.0047(9) -0.0075(10) -0.0375(11) C118 0.0265(7) 0.0300(8) 0.0277(7) -0.0100(6) 0.0055(6) -0.0154(6) C119 0.0282(8) 0.0386(9) 0.0369(9) -0.0125(7) 0.0011(7) -0.0165(7) C120 0.0380(9) 0.0508(11) 0.0448(10) -0.0210(9) -0.0027(8) -0.0207(8) C121 0.0448(10) 0.0469(11) 0.0582(12) -0.0292(9) 0.0032(9) -0.0245(9) C122 0.0384(9) 0.0331(9) 0.0538(11) -0.0193(8) 0.0059(8) -0.0162(8) C123 0.0311(8) 0.0281(8) 0.0338(8) -0.0094(6) 0.0064(6) -0.0137(6) C124 0.0347(9) 0.0416(10) 0.0448(10) -0.0118(8) -0.0104(8) -0.0134(8) C125 0.0349(10) 0.0597(13) 0.0632(13) -0.0212(11) -0.0082(9) -0.0100(9) C126 0.0569(13) 0.0556(13) 0.0500(12) -0.0015(10) -0.0154(10) -0.0218(10) C127 0.0388(9) 0.0266(8) 0.0382(9) -0.0063(7) -0.0019(7) -0.0104(7) C128 0.0584(12) 0.0401(10) 0.0366(10) -0.0031(8) -0.0007(9) -0.0136(9) C129 0.0509(11) 0.0323(9) 0.0541(12) -0.0095(8) -0.0064(9) -0.0028(8) C130 0.0335(9) 0.0890(16) 0.0342(10) -0.0124(10) -0.0009(8) -0.0183(10) C131 0.0296(19) 0.057(3) 0.036(3) -0.013(2) 0.0031(19) -0.0149(18) C132 0.0454(11) 0.0588(12) 0.0447(11) -0.0053(9) 0.0024(8) -0.0296(10) C133 0.0534(12) 0.0830(15) 0.0280(9) -0.0102(9) 0.0045(8) -0.0411(11) C134 0.0774(17) 0.0834(18) 0.0588(14) -0.0403(14) -0.0267(13) 0.0036(14) C135 0.086(2) 0.111(3) 0.0702(18) -0.0617(19) 0.0011(15) -0.0164(18) C136 0.0656(16) 0.0597(15) 0.116(2) -0.0511(17) 0.0190(16) -0.0212(13) C137 0.0614(13) 0.0445(11) 0.0487(12) -0.0043(9) 0.0117(10) -0.0096(10) C1311 0.037(2) 0.053(3) 0.045(3) 0.009(2) -0.009(2) -0.018(2) B101 0.0348(9) 0.0295(9) 0.0186(8) -0.0003(6) -0.0092(7) -0.0118(7) _refine_ls_extinction_method None _oxford_refine_ls_scale 3.0080(13) 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 Sr1 . H2 . 2.647(9) no Sr1 . H3 . 2.647(9) no Sr1 . H4 . 2.655(9) no Sr1 . O2 . 2.5620(11) yes Sr1 . O1 . 2.5366(11) yes Sr1 . N1 . 2.5335(12) yes Sr1 . N2 . 2.5244(12) yes N1 . C1 . 1.3220(19) yes N1 . C6 . 1.4308(18) yes N2 . C3 . 1.3195(19) yes N2 . C18 . 1.4312(19) yes O1 . C30 . 1.438(2) yes O1 . C33 . 1.425(2) yes O2 . C34 . 1.448(2) yes O2 . C37 . 1.441(2) yes C1 . C2 . 1.415(2) yes C1 . C4 . 1.521(2) yes C2 . C3 . 1.412(2) yes C2 . H21 . 0.950 no C3 . C5 . 1.522(2) yes C4 . H41 . 0.950 no C4 . H42 . 0.950 no C4 . H43 . 0.950 no C5 . H51 . 0.950 no C5 . H52 . 0.950 no C5 . H53 . 0.950 no C6 . C7 . 1.411(2) yes C6 . C11 . 1.413(2) yes C7 . C8 . 1.397(2) yes C7 . C12 . 1.519(2) yes C8 . C9 . 1.379(2) yes C8 . H81 . 0.950 no C9 . C10 . 1.392(2) yes C9 . H91 . 0.950 no C10 . C11 . 1.392(2) yes C10 . H101 . 0.950 no C11 . C15 . 1.520(2) yes C12 . C13 . 1.529(2) yes C12 . C14 . 1.533(2) yes C12 . H121 . 0.950 no C13 . H131 . 0.950 no C13 . H132 . 0.950 no C13 . H133 . 0.950 no C14 . H141 . 0.950 no C14 . H142 . 0.950 no C14 . H143 . 0.950 no C15 . C16 . 1.532(2) yes C15 . C17 . 1.533(2) yes C15 . H151 . 0.950 no C16 . H161 . 0.950 no C16 . H162 . 0.950 no C16 . H163 . 0.950 no C17 . H171 . 0.950 no C17 . H172 . 0.950 no C17 . H173 . 0.950 no C18 . C19 . 1.411(2) yes C18 . C23 . 1.411(2) yes C19 . C20 . 1.398(2) yes C19 . C24 . 1.514(2) yes C20 . C21 . 1.380(3) yes C20 . H201 . 0.950 no C21 . C22 . 1.381(3) yes C21 . H211 . 0.950 no C22 . C23 . 1.395(2) yes C22 . H221 . 0.950 no C23 . C27 . 1.520(2) yes C24 . C25 . 1.536(3) yes C24 . C26 . 1.528(3) yes C24 . H241 . 0.950 no C25 . H251 . 0.950 no C25 . H252 . 0.950 no C25 . H253 . 0.950 no C26 . H261 . 0.950 no C26 . H262 . 0.950 no C26 . H263 . 0.950 no C27 . C28 . 1.526(2) yes C27 . C29 . 1.519(2) yes C27 . H271 . 0.950 no C28 . H281 . 0.950 no C28 . H282 . 0.950 no C28 . H283 . 0.950 no C29 . H291 . 0.950 no C29 . H292 . 0.950 no C29 . H293 . 0.950 no C30 . C31 . 1.493(3) yes C30 . H301 . 0.950 no C30 . H302 . 0.950 no C31 . C32 . 1.509(3) yes C31 . H311 . 0.950 no C31 . H312 . 0.950 no C32 . C33 . 1.499(3) yes C32 . H321 . 0.950 no C32 . H322 . 0.950 no C33 . H331 . 0.950 no C33 . H332 . 0.950 no C34 . C35 . 1.476(3) yes C34 . H341 . 0.950 no C34 . H342 . 0.950 no C35 . C36 . 1.505(3) yes C35 . H351 . 0.950 no C35 . H352 . 0.950 no C36 . C37 . 1.503(3) yes C36 . H361 . 0.950 no C36 . H362 . 0.950 no C37 . H371 . 0.950 no C37 . H372 . 0.950 no B1 . H1 . 1.038(10) no B1 . H2 . 1.045(10) no B1 . H3 . 1.043(10) no B1 . H4 . 1.045(10) no Sr101 . H7 . 2.619(9) no Sr101 . H6 . 2.626(9) no Sr101 . H8 . 2.625(9) no Sr101 . N102 . 2.5388(12) yes Sr101 . N101 . 2.5096(11) yes Sr101 . O102 . 2.5496(12) yes Sr101 . O101 . 2.5582(12) yes N101 . C101 . 1.3277(18) yes N101 . C106 . 1.4282(18) yes N102 . C103 . 1.3194(19) yes N102 . C118 . 1.4319(19) yes O101 . C130 . 1.443(2) yes O101 . C133 . 1.450(2) yes O102 . C134 . 1.425(2) yes O102 . C137 . 1.436(2) yes C101 . C102 . 1.408(2) yes C101 . C104 . 1.518(2) yes C102 . C103 . 1.417(2) yes C102 . H1021 . 0.950 no C103 . C105 . 1.526(2) yes C104 . H1041 . 0.950 no C104 . H1042 . 0.950 no C104 . H1043 . 0.950 no C105 . H1051 . 0.950 no C105 . H1052 . 0.950 no C105 . H1053 . 0.950 no C106 . C107 . 1.414(2) yes C106 . C111 . 1.409(2) yes C107 . C108 . 1.396(2) yes C107 . C112 . 1.520(2) yes C108 . C109 . 1.382(2) yes C108 . H1081 . 0.950 no C109 . C110 . 1.387(2) yes C109 . H1091 . 0.950 no C110 . C111 . 1.394(2) yes C110 . H1101 . 0.950 no C111 . C115 . 1.524(2) yes C112 . C113 . 1.529(2) yes C112 . C114 . 1.531(2) yes C112 . H1121 . 0.950 no C113 . H1131 . 0.950 no C113 . H1132 . 0.950 no C113 . H1133 . 0.950 no C114 . H1141 . 0.950 no C114 . H1142 . 0.950 no C114 . H1143 . 0.950 no C115 . C116 . 1.515(3) yes C115 . C117 . 1.524(3) yes C115 . H1151 . 0.950 no C116 . H1161 . 0.950 no C116 . H1162 . 0.950 no C116 . H1163 . 0.950 no C117 . H1171 . 0.950 no C117 . H1172 . 0.950 no C117 . H1173 . 0.950 no C118 . C119 . 1.411(2) yes C118 . C123 . 1.414(2) yes C119 . C120 . 1.394(2) yes C119 . C124 . 1.514(2) yes C120 . C121 . 1.381(3) yes C120 . H1201 . 0.950 no C121 . C122 . 1.378(3) yes C121 . H1211 . 0.950 no C122 . C123 . 1.397(2) yes C122 . H1221 . 0.950 no C123 . C127 . 1.524(2) yes C124 . C125 . 1.531(3) yes C124 . C126 . 1.534(3) yes C124 . H1241 . 0.950 no C125 . H1251 . 0.950 no C125 . H1252 . 0.950 no C125 . H1253 . 0.950 no C126 . H1261 . 0.950 no C126 . H1262 . 0.950 no C126 . H1263 . 0.950 no C127 . C128 . 1.527(2) yes C127 . C129 . 1.529(2) yes C127 . H1271 . 0.950 no C128 . H1281 . 0.950 no C128 . H1282 . 0.950 no C128 . H1283 . 0.950 no C129 . H1291 . 0.950 no C129 . H1292 . 0.950 no C129 . H1293 . 0.950 no C130 . C131 . 1.558(5) yes C130 . C1311 . 1.401(6) yes C130 . H1301 . 0.950 no C130 . H1302 . 0.950 no C131 . C132 . 1.414(6) yes C131 . H1311 . 0.950 no C131 . H1312 . 0.950 no C132 . C133 . 1.495(3) yes C132 . C1311 . 1.627(5) yes C132 . H1321 . 0.950 no C132 . H1322 . 0.950 no C133 . H1331 . 0.950 no C133 . H1332 . 0.950 no C134 . C135 . 1.471(4) yes C134 . H1341 . 0.950 no C134 . H1342 . 0.950 no C135 . C136 . 1.500(4) yes C135 . H1351 . 0.950 no C135 . H1352 . 0.950 no C136 . C137 . 1.508(3) yes C136 . H1361 . 0.950 no C136 . H1362 . 0.950 no C137 . H1371 . 0.950 no C137 . H1372 . 0.950 no C1311 . H1313 . 0.950 no C1311 . H1314 . 0.950 no B101 . H5 . 1.030(10) no B101 . H6 . 1.027(10) no B101 . H7 . 1.031(10) no B101 . H8 . 1.028(10) 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 H2 . Sr1 . H3 . 37.4(3) no H2 . Sr1 . H4 . 37.4(3) no H3 . Sr1 . H4 . 37.4(3) no H2 . Sr1 . O2 . 98.5(4) no H3 . Sr1 . O2 . 125.0(3) no H4 . Sr1 . O2 . 88.2(3) no H2 . Sr1 . O1 . 83.9(2) no H3 . Sr1 . O1 . 115.2(4) no H4 . Sr1 . O1 . 115.5(4) no O2 . Sr1 . O1 . 74.06(4) yes H2 . Sr1 . N1 . 117.4(4) no H3 . Sr1 . N1 . 95.7(2) no H4 . Sr1 . N1 . 131.9(4) no O2 . Sr1 . N1 . 139.28(4) yes O1 . Sr1 . N1 . 90.66(4) yes H2 . Sr1 . N2 . 136.4(2) no H3 . Sr1 . N2 . 104.1(4) no H4 . Sr1 . N2 . 101.5(4) no O2 . Sr1 . N2 . 91.81(4) yes O1 . Sr1 . N2 . 139.44(4) yes N1 . Sr1 . N2 . 75.49(4) yes C1 . N1 . C6 . 120.00(12) yes C1 . N1 . Sr1 . 121.73(9) yes C6 . N1 . Sr1 . 116.28(8) yes C3 . N2 . C18 . 119.22(12) yes C3 . N2 . Sr1 . 123.02(9) yes C18 . N2 . Sr1 . 117.53(9) yes C30 . O1 . C33 . 108.43(15) yes C30 . O1 . Sr1 . 117.97(11) yes C33 . O1 . Sr1 . 133.54(12) yes C34 . O2 . C37 . 106.14(13) yes C34 . O2 . Sr1 . 113.30(10) yes C37 . O2 . Sr1 . 139.91(9) yes N1 . C1 . C2 . 125.08(13) yes N1 . C1 . C4 . 120.71(13) yes C2 . C1 . C4 . 114.19(13) yes C1 . C2 . C3 . 130.72(14) yes C1 . C2 . H21 . 114.6 no C3 . C2 . H21 . 114.7 no C2 . C3 . N2 . 125.48(13) yes C2 . C3 . C5 . 114.20(13) yes N2 . C3 . C5 . 120.30(13) yes C1 . C4 . H41 . 109.4 no C1 . C4 . H42 . 109.5 no H41 . C4 . H42 . 109.5 no C1 . C4 . H43 . 109.5 no H41 . C4 . H43 . 109.5 no H42 . C4 . H43 . 109.5 no C3 . C5 . H51 . 109.5 no C3 . C5 . H52 . 109.6 no H51 . C5 . H52 . 109.5 no C3 . C5 . H53 . 109.2 no H51 . C5 . H53 . 109.5 no H52 . C5 . H53 . 109.5 no N1 . C6 . C7 . 121.70(13) yes N1 . C6 . C11 . 118.16(13) yes C7 . C6 . C11 . 119.90(13) yes C6 . C7 . C8 . 118.92(14) yes C6 . C7 . C12 . 122.65(13) yes C8 . C7 . C12 . 118.44(14) yes C7 . C8 . C9 . 121.63(15) yes C7 . C8 . H81 . 119.2 no C9 . C8 . H81 . 119.1 no C8 . C9 . C10 . 119.13(15) yes C8 . C9 . H91 . 120.5 no C10 . C9 . H91 . 120.4 no C9 . C10 . C11 . 121.51(15) yes C9 . C10 . H101 . 119.2 no C11 . C10 . H101 . 119.3 no C6 . C11 . C10 . 118.89(14) yes C6 . C11 . C15 . 120.45(13) yes C10 . C11 . C15 . 120.66(14) yes C7 . C12 . C13 . 111.94(13) yes C7 . C12 . C14 . 110.63(13) yes C13 . C12 . C14 . 109.37(14) yes C7 . C12 . H121 . 108.3 no C13 . C12 . H121 . 108.2 no C14 . C12 . H121 . 108.2 no C12 . C13 . H131 . 109.4 no C12 . C13 . H132 . 109.5 no H131 . C13 . H132 . 109.5 no C12 . C13 . H133 . 109.5 no H131 . C13 . H133 . 109.5 no H132 . C13 . H133 . 109.5 no C12 . C14 . H141 . 109.4 no C12 . C14 . H142 . 109.5 no H141 . C14 . H142 . 109.5 no C12 . C14 . H143 . 109.5 no H141 . C14 . H143 . 109.5 no H142 . C14 . H143 . 109.5 no C11 . C15 . C16 . 111.68(14) yes C11 . C15 . C17 . 113.43(14) yes C16 . C15 . C17 . 109.00(14) yes C11 . C15 . H151 . 107.5 no C16 . C15 . H151 . 107.6 no C17 . C15 . H151 . 107.4 no C15 . C16 . H161 . 109.5 no C15 . C16 . H162 . 109.3 no H161 . C16 . H162 . 109.5 no C15 . C16 . H163 . 109.6 no H161 . C16 . H163 . 109.5 no H162 . C16 . H163 . 109.5 no C15 . C17 . H171 . 109.4 no C15 . C17 . H172 . 109.6 no H171 . C17 . H172 . 109.5 no C15 . C17 . H173 . 109.4 no H171 . C17 . H173 . 109.5 no H172 . C17 . H173 . 109.5 no N2 . C18 . C19 . 120.84(14) yes N2 . C18 . C23 . 119.01(14) yes C19 . C18 . C23 . 119.97(14) yes C18 . C19 . C20 . 118.48(16) yes C18 . C19 . C24 . 122.94(14) yes C20 . C19 . C24 . 118.54(15) yes C19 . C20 . C21 . 121.74(17) yes C19 . C20 . H201 . 119.2 no C21 . C20 . H201 . 119.0 no C20 . C21 . C22 . 119.43(16) yes C20 . C21 . H211 . 120.3 no C22 . C21 . H211 . 120.2 no C21 . C22 . C23 . 121.25(16) yes C21 . C22 . H221 . 119.2 no C23 . C22 . H221 . 119.5 no C18 . C23 . C22 . 119.10(15) yes C18 . C23 . C27 . 122.12(14) yes C22 . C23 . C27 . 118.70(15) yes C19 . C24 . C25 . 110.59(16) yes C19 . C24 . C26 . 112.35(16) yes C25 . C24 . C26 . 110.27(16) yes C19 . C24 . H241 . 107.8 no C25 . C24 . H241 . 107.8 no C26 . C24 . H241 . 107.9 no C24 . C25 . H251 . 109.5 no C24 . C25 . H252 . 109.6 no H251 . C25 . H252 . 109.5 no C24 . C25 . H253 . 109.3 no H251 . C25 . H253 . 109.5 no H252 . C25 . H253 . 109.5 no C24 . C26 . H261 . 109.4 no C24 . C26 . H262 . 109.5 no H261 . C26 . H262 . 109.5 no C24 . C26 . H263 . 109.4 no H261 . C26 . H263 . 109.5 no H262 . C26 . H263 . 109.5 no C23 . C27 . C28 . 111.82(15) yes C23 . C27 . C29 . 110.36(14) yes C28 . C27 . C29 . 109.81(16) yes C23 . C27 . H271 . 108.1 no C28 . C27 . H271 . 108.5 no C29 . C27 . H271 . 108.1 no C27 . C28 . H281 . 109.4 no C27 . C28 . H282 . 109.2 no H281 . C28 . H282 . 109.5 no C27 . C28 . H283 . 109.8 no H281 . C28 . H283 . 109.5 no H282 . C28 . H283 . 109.5 no C27 . C29 . H291 . 109.6 no C27 . C29 . H292 . 109.5 no H291 . C29 . H292 . 109.5 no C27 . C29 . H293 . 109.3 no H291 . C29 . H293 . 109.5 no H292 . C29 . H293 . 109.5 no O1 . C30 . C31 . 106.74(18) yes O1 . C30 . H301 . 110.3 no C31 . C30 . H301 . 110.5 no O1 . C30 . H302 . 110.0 no C31 . C30 . H302 . 109.8 no H301 . C30 . H302 . 109.5 no C30 . C31 . C32 . 101.24(17) yes C30 . C31 . H311 . 111.7 no C32 . C31 . H311 . 111.9 no C30 . C31 . H312 . 111.1 no C32 . C31 . H312 . 111.2 no H311 . C31 . H312 . 109.5 no C31 . C32 . C33 . 101.79(19) yes C31 . C32 . H321 . 110.7 no C33 . C32 . H321 . 111.2 no C31 . C32 . H322 . 111.8 no C33 . C32 . H322 . 111.7 no H321 . C32 . H322 . 109.5 no C32 . C33 . O1 . 105.91(17) yes C32 . C33 . H331 . 110.6 no O1 . C33 . H331 . 110.3 no C32 . C33 . H332 . 110.0 no O1 . C33 . H332 . 110.5 no H331 . C33 . H332 . 109.5 no O2 . C34 . C35 . 106.05(16) yes O2 . C34 . H341 . 110.3 no C35 . C34 . H341 . 110.4 no O2 . C34 . H342 . 110.4 no C35 . C34 . H342 . 110.2 no H341 . C34 . H342 . 109.5 no C34 . C35 . C36 . 106.33(17) yes C34 . C35 . H351 . 110.2 no C36 . C35 . H351 . 110.4 no C34 . C35 . H352 . 110.4 no C36 . C35 . H352 . 110.0 no H351 . C35 . H352 . 109.5 no C35 . C36 . C37 . 105.01(17) yes C35 . C36 . H361 . 110.3 no C37 . C36 . H361 . 110.1 no C35 . C36 . H362 . 110.7 no C37 . C36 . H362 . 111.2 no H361 . C36 . H362 . 109.5 no C36 . C37 . O2 . 105.53(15) yes C36 . C37 . H371 . 109.8 no O2 . C37 . H371 . 110.2 no C36 . C37 . H372 . 111.0 no O2 . C37 . H372 . 110.7 no H371 . C37 . H372 . 109.5 no H1 . B1 . H2 . 109.8(8) no H1 . B1 . H3 . 110.1(8) no H2 . B1 . H3 . 108.6(8) no H1 . B1 . H4 . 110.4(8) no H2 . B1 . H4 . 109.0(8) no H3 . B1 . H4 . 108.9(8) no B1 . H2 . Sr1 . 88.5(5) no B1 . H3 . Sr1 . 88.6(5) no B1 . H4 . Sr1 . 88.1(5) no H7 . Sr101 . H6 . 37.3(3) no H7 . Sr101 . H8 . 37.1(3) no H6 . Sr101 . H8 . 37.2(3) no H7 . Sr101 . N102 . 123.4(5) no H6 . Sr101 . N102 . 93.7(2) no H8 . Sr101 . N102 . 125.3(5) no H7 . Sr101 . N101 . 134.6(3) no H6 . Sr101 . N101 . 110.5(5) no H8 . Sr101 . N101 . 97.5(4) no N102 . Sr101 . N101 . 75.55(4) yes H7 . Sr101 . O102 . 83.6(3) no H6 . Sr101 . O102 . 106.7(5) no H8 . Sr101 . O102 . 119.7(4) no N102 . Sr101 . O102 . 90.63(4) yes N101 . Sr101 . O102 . 140.85(4) yes H7 . Sr101 . O101 . 93.8(5) no H6 . Sr101 . O101 . 127.8(2) no H8 . Sr101 . O101 . 95.6(5) no N102 . Sr101 . O101 . 138.15(4) yes N101 . Sr101 . O101 . 92.20(4) yes O102 . Sr101 . O101 . 73.87(4) yes C101 . N101 . C106 . 118.18(12) yes C101 . N101 . Sr101 . 121.04(9) yes C106 . N101 . Sr101 . 119.89(8) yes C103 . N102 . C118 . 120.44(12) yes C103 . N102 . Sr101 . 120.34(9) yes C118 . N102 . Sr101 . 116.96(9) yes C130 . O101 . C133 . 107.17(14) yes C130 . O101 . Sr101 . 138.45(10) yes C133 . O101 . Sr101 . 114.34(10) yes C134 . O102 . C137 . 108.72(16) yes C134 . O102 . Sr101 . 134.21(13) yes C137 . O102 . Sr101 . 116.93(11) yes N101 . C101 . C102 . 125.36(13) yes N101 . C101 . C104 . 119.32(13) yes C102 . C101 . C104 . 115.30(13) yes C101 . C102 . C103 . 130.81(14) yes C101 . C102 . H1021 . 114.6 no C103 . C102 . H1021 . 114.6 no C102 . C103 . N102 . 125.02(13) yes C102 . C103 . C105 . 114.16(13) yes N102 . C103 . C105 . 120.81(13) yes C101 . C104 . H1041 . 109.8 no C101 . C104 . H1042 . 109.3 no H1041 . C104 . H1042 . 109.5 no C101 . C104 . H1043 . 109.3 no H1041 . C104 . H1043 . 109.5 no H1042 . C104 . H1043 . 109.5 no C103 . C105 . H1051 . 109.4 no C103 . C105 . H1052 . 109.5 no H1051 . C105 . H1052 . 109.5 no C103 . C105 . H1053 . 109.5 no H1051 . C105 . H1053 . 109.5 no H1052 . C105 . H1053 . 109.5 no N101 . C106 . C107 . 121.35(13) yes N101 . C106 . C111 . 118.71(13) yes C107 . C106 . C111 . 119.82(13) yes C106 . C107 . C108 . 118.91(14) yes C106 . C107 . C112 . 122.33(13) yes C108 . C107 . C112 . 118.76(14) yes C107 . C108 . C109 . 121.37(15) yes C107 . C108 . H1081 . 119.4 no C109 . C108 . H1081 . 119.3 no C108 . C109 . C110 . 119.52(15) yes C108 . C109 . H1091 . 120.3 no C110 . C109 . H1091 . 120.2 no C109 . C110 . C111 . 121.17(15) yes C109 . C110 . H1101 . 119.4 no C111 . C110 . H1101 . 119.4 no C106 . C111 . C110 . 119.20(14) yes C106 . C111 . C115 . 121.26(14) yes C110 . C111 . C115 . 119.53(14) yes C107 . C112 . C113 . 111.61(13) yes C107 . C112 . C114 . 110.73(13) yes C113 . C112 . C114 . 109.80(14) yes C107 . C112 . H1121 . 108.3 no C113 . C112 . H1121 . 108.1 no C114 . C112 . H1121 . 108.1 no C112 . C113 . H1131 . 109.6 no C112 . C113 . H1132 . 109.4 no H1131 . C113 . H1132 . 109.5 no C112 . C113 . H1133 . 109.4 no H1131 . C113 . H1133 . 109.5 no H1132 . C113 . H1133 . 109.5 no C112 . C114 . H1141 . 109.5 no C112 . C114 . H1142 . 109.4 no H1141 . C114 . H1142 . 109.5 no C112 . C114 . H1143 . 109.5 no H1141 . C114 . H1143 . 109.5 no H1142 . C114 . H1143 . 109.5 no C111 . C115 . C116 . 111.37(15) yes C111 . C115 . C117 . 112.06(14) yes C116 . C115 . C117 . 110.52(18) yes C111 . C115 . H1151 . 107.6 no C116 . C115 . H1151 . 107.3 no C117 . C115 . H1151 . 107.7 no C115 . C116 . H1161 . 109.5 no C115 . C116 . H1162 . 109.6 no H1161 . C116 . H1162 . 109.5 no C115 . C116 . H1163 . 109.3 no H1161 . C116 . H1163 . 109.5 no H1162 . C116 . H1163 . 109.5 no C115 . C117 . H1171 . 109.3 no C115 . C117 . H1172 . 109.4 no H1171 . C117 . H1172 . 109.5 no C115 . C117 . H1173 . 109.7 no H1171 . C117 . H1173 . 109.5 no H1172 . C117 . H1173 . 109.5 no N102 . C118 . C119 . 121.27(14) yes N102 . C118 . C123 . 118.45(14) yes C119 . C118 . C123 . 120.01(14) yes C118 . C119 . C120 . 118.92(16) yes C118 . C119 . C124 . 123.36(14) yes C120 . C119 . C124 . 117.71(16) yes C119 . C120 . C121 . 121.27(17) yes C119 . C120 . H1201 . 119.4 no C121 . C120 . H1201 . 119.3 no C120 . C121 . C122 . 119.70(16) yes C120 . C121 . H1211 . 120.1 no C122 . C121 . H1211 . 120.2 no C121 . C122 . C123 . 121.51(17) yes C121 . C122 . H1221 . 119.2 no C123 . C122 . H1221 . 119.3 no C118 . C123 . C122 . 118.57(16) yes C118 . C123 . C127 . 120.56(14) yes C122 . C123 . C127 . 120.86(15) yes C119 . C124 . C125 . 111.80(15) yes C119 . C124 . C126 . 112.19(16) yes C125 . C124 . C126 . 108.85(16) yes C119 . C124 . H1241 . 107.9 no C125 . C124 . H1241 . 108.0 no C126 . C124 . H1241 . 107.9 no C124 . C125 . H1251 . 109.4 no C124 . C125 . H1252 . 109.6 no H1251 . C125 . H1252 . 109.5 no C124 . C125 . H1253 . 109.4 no H1251 . C125 . H1253 . 109.5 no H1252 . C125 . H1253 . 109.5 no C124 . C126 . H1261 . 109.4 no C124 . C126 . H1262 . 109.6 no H1261 . C126 . H1262 . 109.5 no C124 . C126 . H1263 . 109.5 no H1261 . C126 . H1263 . 109.5 no H1262 . C126 . H1263 . 109.5 no C123 . C127 . C128 . 111.91(15) yes C123 . C127 . C129 . 113.34(15) yes C128 . C127 . C129 . 108.96(15) yes C123 . C127 . H1271 . 107.4 no C128 . C127 . H1271 . 107.4 no C129 . C127 . H1271 . 107.6 no C127 . C128 . H1281 . 109.4 no C127 . C128 . H1282 . 109.4 no H1281 . C128 . H1282 . 109.5 no C127 . C128 . H1283 . 109.6 no H1281 . C128 . H1283 . 109.5 no H1282 . C128 . H1283 . 109.5 no C127 . C129 . H1291 . 109.8 no C127 . C129 . H1292 . 109.3 no H1291 . C129 . H1292 . 109.5 no C127 . C129 . H1293 . 109.3 no H1291 . C129 . H1293 . 109.5 no H1292 . C129 . H1293 . 109.5 no O101 . C130 . C131 . 102.8(2) yes O101 . C130 . C1311 . 110.4(3) yes C131 . C130 . C1311 . 24.4(2) yes O101 . C130 . H1301 . 110.2 no C131 . C130 . H1301 . 120.8 no C1311 . C130 . H1301 . 96.9 no O101 . C130 . H1302 . 110.2 no C131 . C130 . H1302 . 102.9 no C1311 . C130 . H1302 . 118.9 no H1301 . C130 . H1302 . 109.5 no C130 . C131 . C132 . 106.8(3) yes C130 . C131 . H1311 . 110.5 no C132 . C131 . H1311 . 110.6 no C130 . C131 . H1312 . 109.8 no C132 . C131 . H1312 . 109.7 no H1311 . C131 . H1312 . 109.5 no C131 . C132 . C133 . 99.7(3) yes C131 . C132 . C1311 . 23.1(2) yes C133 . C132 . C1311 . 104.1(2) yes C131 . C132 . H1321 . 102.2 no C133 . C132 . H1321 . 111.2 no C1311 . C132 . H1321 . 119.9 no C131 . C132 . H1322 . 122.2 no C133 . C132 . H1322 . 111.3 no C1311 . C132 . H1322 . 100.2 no H1321 . C132 . H1322 . 109.5 no C132 . C133 . O101 . 105.37(15) yes C132 . C133 . H1331 . 110.6 no O101 . C133 . H1331 . 110.6 no C132 . C133 . H1332 . 110.4 no O101 . C133 . H1332 . 110.4 no H1331 . C133 . H1332 . 109.5 no O102 . C134 . C135 . 106.4(2) yes O102 . C134 . H1341 . 110.2 no C135 . C134 . H1341 . 110.5 no O102 . C134 . H1342 . 110.3 no C135 . C134 . H1342 . 109.9 no H1341 . C134 . H1342 . 109.5 no C134 . C135 . C136 . 102.5(2) yes C134 . C135 . H1351 . 111.4 no C136 . C135 . H1351 . 111.3 no C134 . C135 . H1352 . 111.1 no C136 . C135 . H1352 . 110.8 no H1351 . C135 . H1352 . 109.5 no C135 . C136 . C137 . 101.6(2) yes C135 . C136 . H1361 . 111.5 no C137 . C136 . H1361 . 111.0 no C135 . C136 . H1362 . 111.1 no C137 . C136 . H1362 . 112.1 no H1361 . C136 . H1362 . 109.5 no C136 . C137 . O102 . 105.8(2) yes C136 . C137 . H1371 . 110.2 no O102 . C137 . H1371 . 110.3 no C136 . C137 . H1372 . 110.4 no O102 . C137 . H1372 . 110.7 no H1371 . C137 . H1372 . 109.5 no C132 . C1311 . C130 . 103.8(3) yes C132 . C1311 . H1313 . 110.8 no C130 . C1311 . H1313 . 110.7 no C132 . C1311 . H1314 . 111.0 no C130 . C1311 . H1314 . 110.9 no H1313 . C1311 . H1314 . 109.5 no H5 . B101 . H6 . 110.3(8) no H5 . B101 . H7 . 109.6(8) no H6 . B101 . H7 . 109.1(8) no H5 . B101 . H8 . 110.2(8) no H6 . B101 . H8 . 109.3(8) no H7 . B101 . H8 . 108.3(8) no B101 . H6 . Sr101 . 88.3(5) no B101 . H7 . Sr101 . 88.6(5) no B101 . H8 . Sr101 . 88.3(5) no