# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_(V)
_audit_block_doi 10.5517/cc4wsb3
_database_code_depnum_ccdc_archive 'CCDC 145865'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1246/bcsj.73.2075 2000
_audit_update_record
;
2000-06-13 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
# CHEMICAL DATA
_chemical_formula_structural ? #ActaC
_chemical_formula_sum 'C50 H49 N1 O5' #ActaC
_exptl_crystal_description Prism
_exptl_crystal_colour Colourless
_exptl_crystal_size_max 0.5
_exptl_crystal_size_mid 0.4
_exptl_crystal_size_min 0.2
_chemical_formula_moiety 'C33 H32 O4, C17 H17 N1 O1'
_chemical_formula_weight 743.94
_cell_length_a 19.385(2)
_cell_length_b 21.884(2)
_cell_length_c 9.657(2)
_cell_angle_alpha 90.00(0)
_cell_angle_beta 90.00(0)
_cell_angle_gamma 90.00(0)
_cell_volume 4096.7(10)
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 10.7
_cell_measurement_theta_max 12.0
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn 1.206
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 1584
_exptl_absorpt_correction_T_min ? #ActaC
_exptl_absorpt_correction_T_max ? #ActaC
_exptl_absorpt_process_details ? #ActaC
_exptl_crystal_density_method 'not measured' #ActaC
_diffrn_measurement_device_type 'Rigaku AFC-5' #ActaC
_diffrn_standards_number 3 #ActaC
_diffrn_standards_interval_count 100 #ActaC
_diffrn_standards_decay_% 0 #ActaC
_refine_ls_abs_structure_Flack ? #ActaC
_refine_ls_abs_structure_details ? #ActaC
_refine_ls_weighting_scheme calc #ActaC
_refine_ls_weighting_details 'w=1/[\s^2^(F) + 0.0009F^2^]' #ActaC
_reflns_threshold_expression '|F~o~| > 3\s(|F~o~|)' #ActaC
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_exptl_absorpt_coefficient_mu 0.077
_cell_measurement_temperature 298
_diffrn_measurement_method \q-2\q
_exptl_absorpt_correction_type none
_diffrn_reflns_number 4049
_reflns_number_total 4049
_reflns_number_gt 2260
_diffrn_reflns_av_R_equivalents 0
_diffrn_reflns_theta_max 25.0
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 26
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 11
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt 0.066
_refine_ls_wR_factor_ref 0.059
_refine_ls_hydrogen_treatment 'H atoms riding'
_refine_ls_number_reflns 2260
_refine_ls_number_parameters 505
_refine_ls_goodness_of_fit_ref 1.29
_refine_ls_shift/su_max 0.02
_refine_ls_shift/su_mean 0.0040
_refine_diff_density_min -0.22
_refine_diff_density_max 0.22
_refine_ls_extinction_method None
_atom_type_scat_source 'International Tables Vol.IV(1974)'
_computing_cell_refinement
; AFC/MSC Diffractometer Control System
(Rigaku Corporation, 1993)
;
_computing_data_collection
; AFC/MSC Diffractometer Control System
;
_computing_data_reduction 'local programs'
_computing_structure_solution
; CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1996)
;
_computing_structure_refinement CRYSTAN-GM
_computing_molecular_graphics
;ORTEP-II (Johnson, 1976)
;
_computing_publication_material CRYSTAN-GM
_diffrn_orient_matrix_type standard
_diffrn_orient_matrix_UB_11 0.01411
_diffrn_orient_matrix_UB_12 -0.04242
_diffrn_orient_matrix_UB_13 0.02612
_diffrn_orient_matrix_UB_21 -0.04555
_diffrn_orient_matrix_UB_22 -0.01582
_diffrn_orient_matrix_UB_23 -0.03280
_diffrn_orient_matrix_UB_31 0.01967
_diffrn_orient_matrix_UB_32 -0.00622
_diffrn_orient_matrix_UB_33 -0.09468
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X+1/2,-Y,+Z+1/2
+X+1/2,-Y+1/2,-Z
-X,+Y+1/2,-Z+1/2
_symmetry_space_group_name_H-M 'P 21 21 21 '
_symmetry_cell_setting Orthorhombic
#==================================================
# Atomic Coordinates and Thermal Parameters
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
O1 1.3615(3) 0.1583(3) 0.5571(6) 0.076(2) 1.000 Uij
O2 1.0641(3) -0.0555(2) 0.1015(5) 0.061(2) 1.000 Uij
O3 0.9633(3) -0.0228(2) -0.0776(5) 0.064(2) 1.000 Uij
O4 1.0201(3) 0.0717(2) 0.3157(5) 0.061(2) 1.000 Uij
O5 0.9253(3) 0.0912(2) 0.1844(5) 0.057(2) 1.000 Uij
N6 1.2781(4) 0.1875(3) 0.4094(7) 0.060(3) 1.000 Uij
C7 1.2569(4) 0.2087(4) 0.2748(9) 0.059(3) 1.000 Uij
C8 1.2896(5) 0.2577(4) 0.214(1) 0.070(4) 1.000 Uij
C9 1.2673(6) 0.2774(5) 0.085(1) 0.096(5) 1.000 Uij
C10 1.2130(7) 0.2490(6) 0.022(1) 0.099(5) 1.000 Uij
C11 1.1792(5) 0.2012(6) 0.086(1) 0.095(5) 1.000 Uij
C12 1.2014(5) 0.1818(4) 0.212(1) 0.079(4) 1.000 Uij
C13 1.2277(4) 0.1956(4) 0.5259(9) 0.068(4) 1.000 Uij
C14 1.2190(4) 0.2614(3) 0.5689(8) 0.051(3) 1.000 Uij
C15 1.2607(5) 0.2851(4) 0.6679(9) 0.069(4) 1.000 Uij
C16 1.2521(6) 0.3443(6) 0.713(1) 0.094(5) 1.000 Uij
C17 1.2014(7) 0.3804(5) 0.654(1) 0.099(6) 1.000 Uij
C18 1.1596(5) 0.3564(5) 0.553(1) 0.096(5) 1.000 Uij
C19 1.1687(4) 0.2971(4) 0.513(1) 0.078(4) 1.000 Uij
C20 1.3424(5) 0.1656(3) 0.435(1) 0.060(3) 1.000 Uij
C21 1.3873(5) 0.1479(4) 0.3168(9) 0.066(4) 1.000 Uij
C22 1.3654(5) 0.1095(5) 0.215(1) 0.108(5) 1.000 Uij
C23 1.4560(6) 0.1666(4) 0.327(1) 0.103(5) 1.000 Uij
C24 1.0573(4) -0.0273(3) 0.2350(7) 0.047(3) 1.000 Uij
C25 1.0075(4) -0.0639(4) 0.3251(8) 0.052(3) 1.000 Uij
C26 0.9748(5) -0.1157(4) 0.282(1) 0.080(4) 1.000 Uij
C27 0.9311(6) -0.1493(4) 0.368(1) 0.094(5) 1.000 Uij
C28 0.9189(5) -0.1292(5) 0.498(1) 0.079(4) 1.000 Uij
C29 0.9494(5) -0.0783(4) 0.5470(8) 0.067(3) 1.000 Uij
C30 0.9942(4) -0.0456(3) 0.4618(8) 0.056(3) 1.000 Uij
C31 1.1282(4) -0.0240(4) 0.3042(8) 0.053(3) 1.000 Uij
C32 1.1639(6) -0.0780(5) 0.324(1) 0.108(5) 1.000 Uij
C33 1.2276(6) -0.0799(7) 0.390(1) 0.120(6) 1.000 Uij
C34 1.2560(6) -0.0255(7) 0.440(2) 0.114(6) 1.000 Uij
C35 1.2203(7) 0.0223(6) 0.430(2) 0.170(9) 1.000 Uij
C36 1.1564(6) 0.0231(5) 0.363(2) 0.147(7) 1.000 Uij
C37 1.0277(4) 0.0357(3) 0.1952(8) 0.048(3) 1.000 Uij
C38 0.9541(4) 0.0363(3) 0.1341(7) 0.045(3) 1.000 Uij
C39 0.9464(4) 0.0363(3) -0.0285(7) 0.048(3) 1.000 Uij
C40 0.8713(4) 0.0467(3) -0.0738(7) 0.046(3) 1.000 Uij
C41 0.8586(4) 0.0599(4) -0.2121(8) 0.060(3) 1.000 Uij
C42 0.7921(5) 0.0656(4) -0.2593(9) 0.076(4) 1.000 Uij
C43 0.7371(5) 0.0591(4) -0.176(1) 0.076(4) 1.000 Uij
C44 0.7491(4) 0.0448(4) -0.037(1) 0.071(4) 1.000 Uij
C45 0.8152(4) 0.0374(3) 0.0111(9) 0.060(3) 1.000 Uij
C46 0.9925(4) 0.0844(4) -0.0962(8) 0.054(3) 1.000 Uij
C47 0.9778(5) 0.1463(4) -0.0803(8) 0.069(4) 1.000 Uij
C48 1.0198(7) 0.1898(5) -0.142(1) 0.105(5) 1.000 Uij
C49 1.0744(8) 0.1740(8) -0.222(1) 0.123(7) 1.000 Uij
C50 1.0884(6) 0.1150(8) -0.239(1) 0.123(6) 1.000 Uij
C51 1.0489(5) 0.0687(5) -0.177(1) 0.083(4) 1.000 Uij
C52 0.9639(4) 0.1128(3) 0.2993(8) 0.053(3) 1.000 Uij
C53 0.9225(5) 0.1150(4) 0.4339(9) 0.072(4) 1.000 Uij
C54 0.9332(6) 0.1762(6) 0.496(1) 0.111(5) 1.000 Uij
C55 0.9930(7) 0.2027(5) 0.418(1) 0.134(6) 1.000 Uij
C56 0.9886(5) 0.1780(4) 0.2774(9) 0.073(4) 1.000 Uij
H2 1.10100 -0.08170 0.13070 0.10 1.000 Uiso
H3 0.99810 -0.04570 -0.02950 0.10 1.000 Uiso
H8 1.32740 0.27750 0.26030 0.10 1.000 Uiso
H9 1.28960 0.31100 0.03950 0.10 1.000 Uiso
H10 1.19910 0.26230 -0.06900 0.10 1.000 Uiso
H11 1.13970 0.18270 0.04320 0.10 1.000 Uiso
H12 1.17910 0.14840 0.25800 0.10 1.000 Uiso
H13A 1.24300 0.17200 0.60380 0.10 1.000 Uiso
H13B 1.18340 0.18080 0.49650 0.10 1.000 Uiso
H15 1.29730 0.26030 0.70430 0.10 1.000 Uiso
H16 1.28000 0.36050 0.78640 0.10 1.000 Uiso
H17 1.19670 0.42230 0.68200 0.10 1.000 Uiso
H18 1.12420 0.38120 0.51260 0.10 1.000 Uiso
H19 1.13820 0.27920 0.44600 0.10 1.000 Uiso
H22A 1.32070 0.09090 0.20930 0.10 1.000 Uiso
H22B 1.39770 0.10120 0.14240 0.10 1.000 Uiso
H23A 1.48770 0.15640 0.25420 0.10 1.000 Uiso
H23B 1.47310 0.14840 0.41090 0.10 1.000 Uiso
H23C 1.45620 0.21020 0.33710 0.10 1.000 Uiso
H26 0.98270 -0.13050 0.18970 0.10 1.000 Uiso
H27 0.91010 -0.18640 0.33600 0.10 1.000 Uiso
H28 0.88840 -0.15170 0.55780 0.10 1.000 Uiso
H29 0.94030 -0.06360 0.63880 0.10 1.000 Uiso
H30 1.01710 -0.00940 0.49430 0.10 1.000 Uiso
H32 1.14240 -0.11490 0.29180 0.10 1.000 Uiso
H33 1.25090 -0.11800 0.40530 0.10 1.000 Uiso
H34 1.30220 -0.02480 0.47560 0.10 1.000 Uiso
H35 1.23850 0.05890 0.47030 0.10 1.000 Uiso
H36 1.13130 0.06080 0.35720 0.10 1.000 Uiso
H37 1.06050 0.05510 0.13520 0.10 1.000 Uiso
H38 0.92930 0.00200 0.17080 0.10 1.000 Uiso
H41 0.89680 0.06390 -0.27460 0.10 1.000 Uiso
H42 0.78360 0.07560 -0.35460 0.10 1.000 Uiso
H43 0.69120 0.06470 -0.21100 0.10 1.000 Uiso
H44 0.71070 0.03940 0.02430 0.10 1.000 Uiso
H45 0.82310 0.02560 0.10550 0.10 1.000 Uiso
H47 0.93850 0.15860 -0.02670 0.10 1.000 Uiso
H48 1.01120 0.23260 -0.12930 0.10 1.000 Uiso
H49 1.10230 0.20450 -0.26600 0.10 1.000 Uiso
H50 1.12690 0.10350 -0.29610 0.10 1.000 Uiso
H51 1.05970 0.02610 -0.18650 0.10 1.000 Uiso
H53A 0.93950 0.08420 0.49610 0.10 1.000 Uiso
H53B 0.87430 0.10800 0.41740 0.10 1.000 Uiso
H54A 0.94290 0.17380 0.59320 0.10 1.000 Uiso
H54B 0.89300 0.20110 0.48210 0.10 1.000 Uiso
H55A 1.03540 0.18950 0.45990 0.10 1.000 Uiso
H55B 0.99100 0.24650 0.42020 0.10 1.000 Uiso
H56A 0.95590 0.20120 0.22440 0.10 1.000 Uiso
H56B 1.03250 0.17920 0.23170 0.10 1.000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.105(5) 0.078(4) 0.046(3) 0.039(4) 0.005(4) 0.008(3)
O2 0.076(4) 0.066(4) 0.041(3) 0.032(3) 0.004(3) 0.005(3)
O3 0.072(4) 0.062(4) 0.059(3) 0.023(3) -0.008(3) -0.011(3)
O4 0.076(4) 0.060(3) 0.045(3) 0.016(3) -0.006(3) -0.007(3)
O5 0.066(4) 0.060(4) 0.046(3) 0.023(3) -0.003(3) -0.011(3)
N6 0.077(5) 0.053(4) 0.049(4) 0.012(4) 0.004(4) 0.003(4)
C7 0.064(6) 0.069(6) 0.043(5) 0.019(5) 0.007(5) -0.003(5)
C8 0.090(7) 0.056(5) 0.065(6) 0.008(5) 0.006(6) 0.012(5)
C9 0.14(1) 0.08(1) 0.06(1) 0.03(1) 0.01(1) 0.02(1)
C10 0.12(1) 0.13(1) 0.05(1) 0.07(1) 0.00(1) 0.01(1)
C11 0.080(8) 0.130(10) 0.076(8) 0.017(7) -0.001(7) -0.017(7)
C12 0.082(7) 0.094(7) 0.061(6) 0.007(6) -0.005(6) 0.014(6)
C13 0.069(6) 0.076(7) 0.059(6) 0.004(5) 0.021(5) 0.007(5)
C14 0.060(5) 0.051(5) 0.043(5) -0.004(5) 0.021(5) 0.004(5)
C15 0.079(7) 0.077(7) 0.052(6) 0.008(6) 0.002(5) -0.003(5)
C16 0.117(9) 0.097(9) 0.069(7) -0.015(7) 0.014(7) -0.026(7)
C17 0.15(1) 0.06(1) 0.09(1) -0.01(1) 0.04(1) 0.00(1)
C18 0.099(8) 0.071(8) 0.119(9) 0.019(7) 0.000(8) 0.003(7)
C19 0.058(6) 0.078(7) 0.097(8) 0.009(5) -0.007(6) -0.003(6)
C20 0.071(6) 0.047(5) 0.063(6) 0.016(5) 0.003(6) -0.001(5)
C21 0.079(7) 0.064(6) 0.056(6) 0.019(6) 0.010(6) 0.011(5)
C22 0.094(8) 0.135(9) 0.094(8) 0.028(7) -0.012(7) -0.062(8)
C23 0.118(9) 0.078(7) 0.112(9) 0.015(7) 0.044(9) -0.004(7)
C24 0.055(5) 0.045(5) 0.043(5) 0.012(4) 0.012(4) -0.002(4)
C25 0.053(5) 0.052(5) 0.050(5) 0.012(4) -0.010(5) 0.004(5)
C26 0.105(8) 0.068(6) 0.067(7) -0.002(6) -0.006(6) 0.005(6)
C27 0.107(9) 0.063(7) 0.111(9) -0.018(6) 0.000(8) 0.001(7)
C28 0.072(7) 0.081(7) 0.084(8) -0.018(6) 0.001(6) 0.026(6)
C29 0.066(6) 0.083(7) 0.053(5) 0.022(6) 0.015(5) 0.021(6)
C30 0.062(5) 0.055(5) 0.050(5) 0.005(4) 0.003(5) 0.006(4)
C31 0.053(5) 0.054(5) 0.054(5) 0.011(5) 0.002(5) 0.002(5)
C32 0.117(9) 0.122(10) 0.085(8) 0.043(8) -0.032(8) -0.028(7)
C33 0.097(9) 0.176(13) 0.087(8) 0.090(9) -0.029(7) -0.011(9)
C34 0.070(8) 0.122(11) 0.149(12) -0.008(8) -0.007(8) -0.008(11)
C35 0.10(1) 0.08(1) 0.33(2) 0.00(1) -0.09(1) 0.01(1)
C36 0.074(8) 0.087(8) 0.280(18) 0.007(7) -0.063(10) 0.024(11)
C37 0.050(5) 0.054(5) 0.040(4) 0.004(4) 0.013(4) 0.006(4)
C38 0.061(5) 0.039(5) 0.035(4) 0.005(4) 0.005(4) 0.001(4)
C39 0.060(5) 0.045(5) 0.040(5) 0.015(4) 0.003(4) 0.002(4)
C40 0.054(5) 0.040(4) 0.043(5) 0.001(4) -0.001(5) -0.006(4)
C41 0.055(5) 0.079(6) 0.047(5) 0.000(5) -0.003(5) 0.007(5)
C42 0.083(7) 0.089(7) 0.058(6) -0.006(6) -0.019(6) 0.010(5)
C43 0.057(6) 0.082(7) 0.089(8) 0.007(5) -0.021(6) -0.012(6)
C44 0.055(6) 0.078(7) 0.082(7) 0.005(5) 0.009(6) -0.007(6)
C45 0.051(5) 0.067(6) 0.063(6) 0.007(5) 0.002(5) -0.004(5)
C46 0.044(5) 0.076(6) 0.043(5) -0.001(5) -0.009(4) 0.005(5)
C47 0.081(6) 0.075(7) 0.052(6) -0.009(6) -0.013(5) 0.029(5)
C48 0.13(1) 0.10(1) 0.08(1) -0.05(1) -0.04(1) 0.04(1)
C49 0.11(1) 0.18(1) 0.08(1) -0.06(1) -0.03(1) 0.05(1)
C50 0.060(7) 0.236(16) 0.072(8) -0.014(11) 0.018(6) 0.056(11)
C51 0.062(6) 0.123(9) 0.065(6) 0.004(6) 0.006(6) 0.018(7)
C52 0.068(6) 0.048(5) 0.043(5) 0.023(5) 0.011(5) 0.008(4)
C53 0.080(7) 0.084(6) 0.052(6) 0.026(5) 0.010(5) 0.002(5)
C54 0.112(9) 0.151(11) 0.071(7) -0.002(8) 0.022(7) -0.055(8)
C55 0.17(1) 0.10(1) 0.13(1) -0.03(1) 0.00(1) -0.05(1)
C56 0.095(7) 0.058(6) 0.066(6) 0.002(5) -0.002(6) 0.006(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C20 1.246(12) . . yes
O2 C24 1.435(9) . . no
O3 C39 1.416(9) . . no
O4 C37 1.413(9) . . no
O4 C52 1.422(10) . . no
O5 C38 1.411(9) . . no
O5 C52 1.419(10) . . no
N6 C7 1.440(11) . . yes
N6 C13 1.501(11) . . yes
N6 C20 1.358(13) . . yes
C7 C8 1.377(13) . . yes
C7 C12 1.368(13) . . yes
C8 C9 1.387(14) . . yes
C9 C10 1.365(17) . . yes
C10 C11 1.380(18) . . yes
C11 C12 1.359(14) . . yes
C13 C14 1.508(11) . . yes
C14 C15 1.355(12) . . yes
C14 C19 1.361(12) . . yes
C15 C16 1.377(16) . . yes
C16 C17 1.384(17) . . yes
C17 C18 1.372(16) . . yes
C18 C19 1.365(14) . . yes
C20 C21 1.487(14) . . yes
C21 C22 1.361(14) . . yes
C21 C23 1.397(15) . . yes
C24 C25 1.527(11) . . no
C24 C31 1.530(11) . . no
C24 C37 1.542(10) . . no
C25 C26 1.364(13) . . no
C25 C30 1.403(11) . . no
C26 C27 1.396(14) . . no
C27 C28 1.351(14) . . no
C28 C29 1.347(14) . . no
C29 C30 1.394(12) . . no
C31 C32 1.383(14) . . no
C31 C36 1.298(16) . . no
C32 C33 1.390(16) . . no
C33 C34 1.40(3) . . no
C34 C35 1.26(2) . . no
C35 C36 1.40(3) . . no
C37 C38 1.544(11) . . no
C38 C39 1.577(10) . . no
C39 C40 1.537(11) . . no
C39 C46 1.528(11) . . no
C40 C41 1.388(11) . . no
C40 C45 1.377(11) . . no
C41 C42 1.373(13) . . no
C42 C43 1.343(14) . . no
C43 C44 1.398(14) . . no
C44 C45 1.373(12) . . no
C46 C47 1.393(13) . . no
C46 C51 1.386(13) . . no
C47 C48 1.387(15) . . no
C48 C49 1.355(19) . . no
C49 C50 1.33(3) . . no
C50 C51 1.404(19) . . no
C52 C53 1.528(12) . . no
C52 C56 1.520(12) . . no
C53 C54 1.482(16) . . no
C54 C55 1.499(17) . . no
C55 C56 1.464(14) . . no
O2 H2 0.959 . . no
O3 H3 0.960 . . no
C8 H8 0.962 . . no
C9 H9 0.959 . . no
C10 H10 0.964 . . no
C11 H11 0.960 . . no
C12 H12 0.958 . . no
C13 H13A 0.959 . . no
C13 H13B 0.961 . . no
C15 H15 0.960 . . no
C16 H16 0.959 . . no
C17 H17 0.960 . . no
C18 H18 0.958 . . no
C19 H19 0.960 . . no
C22 H22A 0.959 . . no
C22 H22B 0.957 . . no
C23 H23A 0.960 . . no
C23 H23B 0.962 . . no
C23 H23C 0.959 . . no
C26 H26 0.961 . . no
C27 H27 0.959 . . no
C28 H28 0.962 . . no
C29 H29 0.959 . . no
C30 H30 0.961 . . no
C32 H32 0.960 . . no
C33 H33 0.960 . . no
C34 H34 0.959 . . no
C35 H35 0.958 . . no
C36 H36 0.959 . . no
C37 H37 0.959 . . no
C38 H38 0.959 . . no
C41 H41 0.959 . . no
C42 H42 0.960 . . no
C43 H43 0.960 . . no
C44 H44 0.958 . . no
C45 H45 0.960 . . no
C47 H47 0.960 . . no
C48 H48 0.959 . . no
C49 H49 0.958 . . no
C50 H50 0.961 . . no
C51 H51 0.960 . . no
C53 H53A 0.961 . . no
C53 H53B 0.960 . . no
C54 H54A 0.959 . . no
C54 H54B 0.960 . . no
C55 H55A 0.961 . . no
C55 H55B 0.960 . . no
C56 H56A 0.960 . . no
C56 H56B 0.959 . . no
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 O4 C52 109.9(6) . . . no
C38 O5 C52 110.1(6) . . . no
C7 N6 C13 116.9(7) . . . yes
C7 N6 C20 122.7(8) . . . yes
C13 N6 C20 120.2(8) . . . yes
N6 C7 C8 120.3(8) . . . yes
N6 C7 C12 119.1(8) . . . yes
C8 C7 C12 120.5(9) . . . yes
C7 C8 C9 118.8(9) . . . yes
C8 C9 C10 119.9(10) . . . yes
C9 C10 C11 120.8(10) . . . yes
C10 C11 C12 119.2(10) . . . yes
C7 C12 C11 120.8(10) . . . yes
N6 C13 C14 113.1(7) . . . yes
C13 C14 C15 119.5(8) . . . yes
C13 C14 C19 121.3(8) . . . yes
C15 C14 C19 119.2(8) . . . yes
C14 C15 C16 120.7(9) . . . yes
C15 C16 C17 119.5(10) . . . yes
C16 C17 C18 119.6(11) . . . yes
C17 C18 C19 119.2(10) . . . yes
C14 C19 C18 121.7(9) . . . yes
O1 C20 N6 119.4(9) . . . yes
O1 C20 C21 121.3(9) . . . yes
N6 C20 C21 119.3(9) . . . yes
C20 C21 C22 122.2(9) . . . yes
C20 C21 C23 115.3(8) . . . yes
C22 C21 C23 122.0(9) . . . yes
O2 C24 C25 110.1(6) . . . no
O2 C24 C31 109.3(7) . . . no
O2 C24 C37 101.2(6) . . . no
C25 C24 C31 110.1(6) . . . no
C25 C24 C37 112.1(7) . . . no
C31 C24 C37 113.6(7) . . . no
C24 C25 C26 123.8(8) . . . no
C24 C25 C30 120.2(7) . . . no
C26 C25 C30 116.0(8) . . . no
C25 C26 C27 122.6(9) . . . no
C26 C27 C28 119.2(9) . . . no
C27 C28 C29 121.3(10) . . . no
C28 C29 C30 119.4(8) . . . no
C25 C30 C29 121.5(7) . . . no
C24 C31 C32 118.0(8) . . . no
C24 C31 C36 127.4(9) . . . no
C32 C31 C36 114.0(10) . . . no
C31 C32 C33 122.2(11) . . . no
C32 C33 C34 118.9(13) . . . no
C33 C34 C35 117.7(13) . . . no
C34 C35 C36 122.2(14) . . . no
C31 C36 C35 124.5(11) . . . no
O4 C37 C24 109.4(6) . . . no
O4 C37 C38 102.3(6) . . . no
C24 C37 C38 116.5(6) . . . no
O5 C38 C37 104.0(6) . . . no
O5 C38 C39 107.8(6) . . . no
C37 C38 C39 117.9(7) . . . no
O3 C39 C38 108.1(6) . . . no
O3 C39 C40 105.0(6) . . . no
O3 C39 C46 110.5(7) . . . no
C38 C39 C40 111.9(6) . . . no
C38 C39 C46 111.8(6) . . . no
C40 C39 C46 109.3(6) . . . no
C39 C40 C41 118.2(7) . . . no
C39 C40 C45 123.8(7) . . . no
C41 C40 C45 117.6(8) . . . no
C40 C41 C42 120.3(8) . . . no
C41 C42 C43 122.5(9) . . . no
C42 C43 C44 117.8(9) . . . no
C43 C44 C45 120.4(9) . . . no
C40 C45 C44 121.2(8) . . . no
C39 C46 C47 120.2(8) . . . no
C39 C46 C51 122.1(8) . . . no
C47 C46 C51 117.7(9) . . . no
C46 C47 C48 120.0(9) . . . no
C47 C48 C49 121.9(12) . . . no
C48 C49 C50 118.5(14) . . . no
C49 C50 C51 122.5(12) . . . no
C46 C51 C50 119.4(11) . . . no
O4 C52 O5 106.3(6) . . . no
O4 C52 C53 109.1(7) . . . no
O4 C52 C56 111.6(7) . . . no
O5 C52 C53 113.5(7) . . . no
O5 C52 C56 111.7(7) . . . no
C53 C52 C56 104.7(7) . . . no
C52 C53 C54 107.4(8) . . . no
C53 C54 C55 104.7(9) . . . no
C54 C55 C56 106.1(10) . . . no
C52 C56 C55 103.6(8) . . . no
C24 O2 H2 93.5 . . . no
C39 O3 H3 118.5 . . . no
C7 C8 H8 120.2 . . . no
C9 C8 H8 121.0 . . . no
C8 C9 H9 120.6 . . . no
C10 C9 H9 119.5 . . . no
C9 C10 H10 119.0 . . . no
C11 C10 H10 120.3 . . . no
C10 C11 H11 120.4 . . . no
C12 C11 H11 120.4 . . . no
C7 C12 H12 118.5 . . . no
C11 C12 H12 120.7 . . . no
N6 C13 H13A 108.8 . . . no
N6 C13 H13B 108.7 . . . no
C14 C13 H13A 109.4 . . . no
C14 C13 H13B 107.7 . . . no
H13A C13 H13B 109.1 . . . no
C14 C15 H15 118.9 . . . no
C16 C15 H15 120.4 . . . no
C15 C16 H16 120.9 . . . no
C17 C16 H16 119.6 . . . no
C16 C17 H17 119.8 . . . no
C18 C17 H17 120.6 . . . no
C17 C18 H18 119.7 . . . no
C19 C18 H18 121.0 . . . no
C14 C19 H19 118.3 . . . no
C18 C19 H19 119.9 . . . no
C21 C22 H22A 125.8 . . . no
C21 C22 H22B 116.2 . . . no
H22A C22 H22B 117.9 . . . no
C21 C23 H23A 119.4 . . . no
C21 C23 H23B 105.5 . . . no
C21 C23 H23C 107.6 . . . no
H23A C23 H23B 107.5 . . . no
H23A C23 H23C 107.6 . . . no
H23B C23 H23C 109.0 . . . no
C25 C26 H26 119.3 . . . no
C27 C26 H26 118.1 . . . no
C26 C27 H27 120.8 . . . no
C28 C27 H27 120.0 . . . no
C27 C28 H28 119.9 . . . no
C29 C28 H28 118.8 . . . no
C28 C29 H29 121.4 . . . no
C30 C29 H29 119.2 . . . no
C25 C30 H30 117.2 . . . no
C29 C30 H30 121.2 . . . no
C31 C32 H32 117.2 . . . no
C33 C32 H32 120.6 . . . no
C32 C33 H33 121.0 . . . no
C34 C33 H33 120.1 . . . no
C33 C34 H34 120.3 . . . no
C35 C34 H34 121.9 . . . no
C34 C35 H35 117.5 . . . no
C36 C35 H35 120.3 . . . no
C31 C36 H36 116.4 . . . no
C35 C36 H36 119.2 . . . no
O4 C37 H37 108.6 . . . no
C24 C37 H37 107.4 . . . no
C38 C37 H37 112.2 . . . no
O5 C38 H38 109.9 . . . no
C37 C38 H38 108.4 . . . no
C39 C38 H38 108.7 . . . no
C40 C41 H41 119.2 . . . no
C42 C41 H41 120.5 . . . no
C41 C42 H42 120.0 . . . no
C43 C42 H42 117.5 . . . no
C42 C43 H43 120.8 . . . no
C44 C43 H43 121.4 . . . no
C43 C44 H44 119.4 . . . no
C45 C44 H44 120.1 . . . no
C40 C45 H45 118.6 . . . no
C44 C45 H45 120.1 . . . no
C46 C47 H47 119.7 . . . no
C48 C47 H47 120.3 . . . no
C47 C48 H48 120.9 . . . no
C49 C48 H48 117.2 . . . no
C48 C49 H49 121.0 . . . no
C50 C49 H49 120.4 . . . no
C49 C50 H50 118.9 . . . no
C51 C50 H50 118.6 . . . no
C46 C51 H51 117.8 . . . no
C50 C51 H51 122.8 . . . no
C52 C53 H53A 109.2 . . . no
C52 C53 H53B 111.4 . . . no
C54 C53 H53A 109.4 . . . no
C54 C53 H53B 110.3 . . . no
H53A C53 H53B 109.0 . . . no
C53 C54 H54A 112.0 . . . no
C53 C54 H54B 110.0 . . . no
C55 C54 H54A 111.2 . . . no
C55 C54 H54B 109.7 . . . no
H54A C54 H54B 109.1 . . . no
C54 C55 H55A 109.5 . . . no
C54 C55 H55B 110.1 . . . no
C56 C55 H55A 109.2 . . . no
C56 C55 H55B 112.8 . . . no
H55A C55 H55B 109.0 . . . no
C52 C56 H56A 111.3 . . . no
C52 C56 H56B 111.7 . . . no
C55 C56 H56A 109.7 . . . no
C55 C56 H56B 111.4 . . . no
H56A C56 H56B 109.0 . . . no
loop_
_geom_hbond_atom_site_label_D #ActaC
_geom_hbond_atom_site_label_H #ActaC
_geom_hbond_atom_site_label_A #ActaC
_geom_hbond_distance_DH #ActaC
_geom_hbond_distance_HA #ActaC
_geom_hbond_distance_DA #ActaC
_geom_hbond_angle_DHA #ActaC
_geom_hbond_site_symmetry_A #ActaC
O3 H3 O2 0.960 1.812 2.706(8) 153.6 .
O2 H2 O1 0.959 1.961 2.706(8) 132.9 2_754
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_(VIII)
_audit_block_doi 10.5517/cc4wsf6
_database_code_depnum_ccdc_archive 'CCDC 145868'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1246/bcsj.73.2075 2000
_audit_update_record
;
2000-06-13 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
#------------------------------------------------------------------------------
_chemical_formula_weight 697.87
_chemical_formula_analytical ?
_chemical_formula_sum 'C45 H47 N1 O6 '
_chemical_formula_moiety 'C34 H34 O4, C11 H13 N1 O2'
_chemical_formula_structural ?
_chemical_melting_point ?
#------------------------------------------------------------------------------
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_cell_refinement
;MSC/AFC Diffractometer Control Software
;
_computing_data_reduction
;TEXSAN
(Molecular Structure Corporation, 1998)
;
_computing_structure_solution
;SHELXS97 (Sheldrick, 1997a)
;
_computing_structure_refinement
;SHELXL97 (Sheldrick, 1997b)
;
_computing_publication_material TEXSAN
_computing_molecular_graphics
;ORTEP-II (Johnson, 1976)
;
#------------------------------------------------------------------------------
_cell_length_a 9.453(3)
_cell_length_b 40.907(5)
_cell_length_c 9.917(3)
_cell_angle_alpha 90
_cell_angle_beta 91.57(2)
_cell_angle_gamma 90
_cell_volume 3833.5(16)
_cell_formula_units_Z 4
_cell_measurement_temperature 248
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 29.4
_cell_measurement_theta_max 30.0
#------------------------------------------------------------------------------
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21 '
_symmetry_Int_Tables_number 4
_symmetry_space_group_name_Hall ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
#------------------------------------------------------------------------------
_exptl_crystal_description prism
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.7
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.2
_exptl_crystal_density_diffrn 1.209
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1488
_exptl_absorpt_coefficient_mu 0.635
_exptl_absorpt_correction_type integration
_exptl_absorpt_process_details
;(Coppens, Leiserowitz & Rabinovich, 1965)
;
_exptl_absorpt_correction_T_min 0.758
_exptl_absorpt_correction_T_max 0.891
_exptl_special_details
;
?
;
#------------------------------------------------------------------------------
_diffrn_special_details
;
?
;
_diffrn_ambient_temperature 248
_diffrn_radiation_wavelength 1.54184
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_source 'Rigaku rotating anode'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_detector 'scintillation counter'
_diffrn_measurement_device_type 'Rigaku AFC7R'
_diffrn_measurement_method \q-2\q
_diffrn_standards_number 3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_% 1.4
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 0 0
-2 -2 0
-1 7 1
_diffrn_reflns_number 7752
_reflns_number_total 7275
_reflns_number_gt 6473
_reflns_threshold_expression 'I > 2\s(I)'
_diffrn_reflns_av_R_equivalents 0.010
_diffrn_reflns_av_sigmaI/netI 0.016
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 0
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 51
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_theta_min 2.5
_diffrn_reflns_theta_max 75.0
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_orient_matrix_UB_11 -0.04750
_diffrn_orient_matrix_UB_12 -0.00150
_diffrn_orient_matrix_UB_13 0.08870
_diffrn_orient_matrix_UB_21 -0.03670
_diffrn_orient_matrix_UB_22 -0.02220
_diffrn_orient_matrix_UB_23 -0.02480
_diffrn_orient_matrix_UB_31 0.08720
_diffrn_orient_matrix_UB_32 -0.01010
_diffrn_orient_matrix_UB_33 0.04120
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.031 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1 O 0.4210(6) 0.0000 0.8645(6) 0.133(2) Uani 1.00
O2 O 0.2910(5) 0.0664(1) 0.7892(5) 0.110(1) Uani 1.00
O3 O 0.0822(6) 0.5305(1) 1.6157(6) 0.138(2) Uani 1.00
O4 O 0.2131(4) 0.4644(1) 1.5328(5) 0.103(1) Uani 1.00
O5 O 0.3850(3) 0.12398(9) 0.6928(2) 0.0555(6) Uani 1.00
O6 O 0.5472(3) 0.14976(9) 0.8855(2) 0.0540(6) Uani 1.00
O7 O 0.4616(2) 0.19254(9) 0.4839(2) 0.0398(4) Uani 1.00
O8 O 0.6651(2) 0.20195(9) 0.6074(2) 0.0380(4) Uani 1.00
O9 O -0.0188(2) 0.37813(9) 1.6298(2) 0.0483(5) Uani 1.00
O10 O 0.1312(3) 0.40521(9) 1.4385(2) 0.0550(6) Uani 1.00
O11 O -0.1581(2) 0.32950(9) 1.3416(2) 0.0382(4) Uani 1.00
O12 O 0.0455(2) 0.33696(9) 1.2270(2) 0.0409(4) Uani 1.00
N13 N 0.3059(6) 0.0602(2) 1.0191(6) 0.105(1) Uani 1.00
N14 N 0.2056(6) 0.4678(2) 1.7656(7) 0.109(2) Uani 1.00
C15 C 0.4572(7) 0.0279(1) 0.8648(6) 0.093(2) Uani 1.00
C16 C 0.5985(6) 0.0388(1) 0.8334(5) 0.083(1) Uani 1.00
C17 C 0.6445(5) 0.0708(1) 0.8654(5) 0.075(1) Uani 1.00
C18 C 0.7801(7) 0.0803(2) 0.8359(6) 0.092(1) Uani 1.00
C19 C 0.8695(8) 0.0589(2) 0.7722(7) 0.115(2) Uani 1.00
C20 C 0.826(1) 0.0271(2) 0.7412(8) 0.133(3) Uani 1.00
C21 C 0.6933(9) 0.0176(2) 0.7721(7) 0.114(2) Uani 1.00
C22 C 0.3429(6) 0.0536(1) 0.8905(7) 0.091(2) Uani 1.00
C23 C 0.3646(8) 0.0417(2) 1.1337(7) 0.122(2) Uani 1.00
C24 C 0.1979(8) 0.0859(2) 1.050(1) 0.137(3) Uani 1.00
C25 C 0.066(1) 0.0703(4) 1.101(1) 0.194(5) Uani 1.00
C26 C 0.0488(6) 0.5017(1) 1.6134(6) 0.086(1) Uani 1.00
C27 C -0.0951(6) 0.4906(1) 1.5787(5) 0.078(1) Uani 1.00
C28 C -0.1919(9) 0.5123(2) 1.5216(7) 0.116(2) Uani 1.00
C29 C -0.328(1) 0.5023(2) 1.4913(8) 0.134(3) Uani 1.00
C30 C -0.3717(7) 0.4711(2) 1.5168(7) 0.115(2) Uani 1.00
C31 C -0.2758(6) 0.4491(2) 1.5748(6) 0.094(2) Uani 1.00
C32 C -0.1363(5) 0.4586(1) 1.6075(5) 0.073(1) Uani 1.00
C33 C 0.1632(6) 0.4763(2) 1.6364(7) 0.091(2) Uani 1.00
C34 C 0.1484(9) 0.4866(2) 1.8811(8) 0.135(3) Uani 1.00
C35 C 0.3107(8) 0.4403(2) 1.797(1) 0.137(3) Uani 1.00
C36 C 0.447(1) 0.4535(3) 1.845(1) 0.187(4) Uani 1.00
C37 C 0.3824(3) 0.1405(1) 0.5651(3) 0.0390(6) Uani 1.00
C38 C 0.4728(3) 0.1228(1) 0.4621(3) 0.0455(7) Uani 1.00
C39 C 0.5600(4) 0.0966(1) 0.4991(5) 0.0636(10) Uani 1.00
C40 C 0.6427(5) 0.0812(1) 0.4049(7) 0.088(2) Uani 1.00
C41 C 0.6435(5) 0.0918(2) 0.2737(7) 0.092(2) Uani 1.00
C42 C 0.5574(5) 0.1178(1) 0.2348(5) 0.076(1) Uani 1.00
C43 C 0.4714(4) 0.1328(1) 0.3276(4) 0.0558(8) Uani 1.00
C44 C 0.2282(3) 0.1433(1) 0.5146(3) 0.0430(6) Uani 1.00
C45 C 0.1577(3) 0.1727(1) 0.4911(3) 0.0462(6) Uani 1.00
C46 C 0.0154(4) 0.1730(1) 0.4514(3) 0.0538(8) Uani 1.00
C47 C -0.0589(4) 0.1442(1) 0.4347(4) 0.0593(9) Uani 1.00
C48 C 0.0100(4) 0.1146(1) 0.4564(5) 0.069(1) Uani 1.00
C49 C 0.1532(4) 0.1143(1) 0.4945(4) 0.0615(9) Uani 1.00
C50 C 0.4476(3) 0.1742(1) 0.6050(3) 0.0344(5) Uani 1.00
C51 C 0.5991(3) 0.1741(1) 0.6681(2) 0.0350(5) Uani 1.00
C52 C 0.6152(3) 0.1771(1) 0.8251(3) 0.0366(5) Uani 1.00
C53 C 0.7705(3) 0.1749(1) 0.8754(3) 0.0377(5) Uani 1.00
C54 C 0.7952(4) 0.1743(1) 1.0156(3) 0.0504(7) Uani 1.00
C55 C 0.9314(4) 0.1709(1) 1.0693(3) 0.0612(9) Uani 1.00
C56 C 1.0443(4) 0.1680(1) 0.9860(4) 0.0627(9) Uani 1.00
C57 C 1.0225(4) 0.1687(1) 0.8476(4) 0.0596(9) Uani 1.00
C58 C 0.8850(3) 0.1724(1) 0.7935(3) 0.0483(7) Uani 1.00
C59 C 0.5493(3) 0.2092(1) 0.8739(3) 0.0412(6) Uani 1.00
C60 C 0.4126(4) 0.2093(1) 0.9210(4) 0.0617(9) Uani 1.00
C61 C 0.3497(4) 0.2383(2) 0.9589(4) 0.085(2) Uani 1.00
C62 C 0.4213(6) 0.2676(2) 0.9514(4) 0.085(2) Uani 1.00
C63 C 0.5586(5) 0.2680(1) 0.9064(4) 0.066(1) Uani 1.00
C64 C 0.6230(4) 0.2386(1) 0.8682(3) 0.0447(6) Uani 1.00
C65 C 0.5716(3) 0.2158(1) 0.5045(3) 0.0348(5) Uani 1.00
C66 C 0.6531(3) 0.2188(1) 0.3744(3) 0.0441(6) Uani 1.00
C67 C 0.5662(4) 0.2357(1) 0.2632(3) 0.0506(7) Uani 1.00
C68 C 0.5116(4) 0.2687(1) 0.3102(3) 0.0528(7) Uani 1.00
C69 C 0.4250(4) 0.2649(1) 0.4360(3) 0.0486(7) Uani 1.00
C70 C 0.5103(3) 0.2484(1) 0.5498(3) 0.0397(6) Uani 1.00
C71 C -0.0937(3) 0.3516(1) 1.5654(3) 0.0348(5) Uani 1.00
C72 C -0.2464(3) 0.3541(1) 1.6144(3) 0.0380(5) Uani 1.00
C73 C -0.3658(3) 0.3557(1) 1.5317(3) 0.0525(7) Uani 1.00
C74 C -0.4998(4) 0.3589(1) 1.5868(4) 0.0636(9) Uani 1.00
C75 C -0.5159(4) 0.3605(1) 1.7232(4) 0.0618(9) Uani 1.00
C76 C -0.3964(4) 0.3588(1) 1.8080(3) 0.0601(9) Uani 1.00
C77 C -0.2633(4) 0.3556(1) 1.7543(3) 0.0495(7) Uani 1.00
C78 C -0.0284(3) 0.3188(1) 1.6103(3) 0.0371(6) Uani 1.00
C79 C -0.1076(3) 0.2903(1) 1.6077(3) 0.0407(6) Uani 1.00
C80 C -0.0474(4) 0.2605(1) 1.6443(3) 0.0506(7) Uani 1.00
C81 C 0.0936(4) 0.2589(1) 1.6833(4) 0.0608(9) Uani 1.00
C82 C 0.1737(4) 0.2871(1) 1.6886(4) 0.0596(9) Uani 1.00
C83 C 0.1131(3) 0.3170(1) 1.6529(3) 0.0467(7) Uani 1.00
C84 C -0.0856(3) 0.3559(1) 1.4089(3) 0.0357(5) Uani 1.00
C85 C 0.0639(3) 0.3554(1) 1.3475(3) 0.0358(5) Uani 1.00
C86 C 0.1264(3) 0.3893(1) 1.3099(3) 0.0397(6) Uani 1.00
C87 C 0.0307(3) 0.4075(1) 1.2075(4) 0.0481(7) Uani 1.00
C88 C -0.0536(4) 0.4337(1) 1.2466(5) 0.069(1) Uani 1.00
C89 C -0.1409(5) 0.4496(2) 1.1505(8) 0.099(2) Uani 1.00
C90 C -0.1445(6) 0.4399(2) 1.0184(8) 0.103(2) Uani 1.00
C91 C -0.0607(6) 0.4143(2) 0.9781(5) 0.089(2) Uani 1.00
C92 C 0.0276(4) 0.3980(1) 1.0715(4) 0.0612(9) Uani 1.00
C93 C 0.2773(3) 0.3873(1) 1.2584(3) 0.0422(6) Uani 1.00
C94 C 0.3527(4) 0.4163(1) 1.2437(5) 0.0626(9) Uani 1.00
C95 C 0.4911(4) 0.4166(1) 1.2040(5) 0.069(1) Uani 1.00
C96 C 0.5598(4) 0.3874(1) 1.1746(4) 0.0573(8) Uani 1.00
C97 C 0.4870(4) 0.3586(1) 1.1876(4) 0.0540(7) Uani 1.00
C98 C 0.3473(3) 0.3582(1) 1.2292(3) 0.0465(6) Uani 1.00
C99 C -0.0705(3) 0.3149(1) 1.2411(3) 0.0348(5) Uani 1.00
C100 C -0.1537(3) 0.3135(1) 1.1080(3) 0.0432(6) Uani 1.00
C101 C -0.0694(4) 0.2962(1) 0.9990(3) 0.0484(7) Uani 1.00
C102 C -0.0280(4) 0.2620(1) 1.0457(3) 0.0500(7) Uani 1.00
C103 C 0.0612(4) 0.2637(1) 1.1767(3) 0.0489(7) Uani 1.00
C104 C -0.0184(3) 0.2816(1) 1.2874(3) 0.0404(6) Uani 1.00
H5 H 0.3375 0.1075 0.6948 0.0649 Uiso 1.00
H6 H 0.4852 0.1411 0.8204 0.0645 Uiso 1.00
H9 H 0.0433 0.3871 1.5733 0.0583 Uiso 1.00
H10 H 0.1772 0.4247 1.4273 0.0660 Uiso 1.00
H17 H 0.5818 0.0842 0.9108 0.0950 Uiso 1.00
H18 H 0.8144 0.1002 0.8627 0.1157 Uiso 1.00
H19 H 0.9631 0.0633 0.7484 0.1366 Uiso 1.00
H20 H 0.8878 0.0115 0.6933 0.1672 Uiso 1.00
H21 H 0.6622 -0.0062 0.7474 0.1380 Uiso 1.00
H23A H 0.3293 0.0483 1.2163 0.1437 Uiso 1.00
H23B H 0.3456 0.0176 1.1238 0.1437 Uiso 1.00
H23C H 0.4681 0.0433 1.1359 0.1437 Uiso 1.00
H24A H 0.2416 0.1018 1.1008 0.1705 Uiso 1.00
H24B H 0.1691 0.0948 0.9597 0.1705 Uiso 1.00
H25A H -0.0033 0.0856 1.1356 0.2405 Uiso 1.00
H25B H 0.0234 0.0526 1.0604 0.2405 Uiso 1.00
H25C H 0.0968 0.0592 1.2014 0.2405 Uiso 1.00
H28 H -0.1657 0.5330 1.5027 0.1370 Uiso 1.00
H29 H -0.3955 0.5170 1.4586 0.1743 Uiso 1.00
H30 H -0.4744 0.4626 1.4941 0.1407 Uiso 1.00
H31 H -0.3027 0.4252 1.5900 0.1168 Uiso 1.00
H32 H -0.0714 0.4413 1.6475 0.0875 Uiso 1.00
H34A H 0.0448 0.4835 1.8791 0.1698 Uiso 1.00
H34B H 0.1836 0.4769 1.9651 0.1698 Uiso 1.00
H34C H 0.1725 0.5078 1.8717 0.1698 Uiso 1.00
H35A H 0.2749 0.4232 1.8604 0.1598 Uiso 1.00
H35B H 0.3244 0.4257 1.7111 0.1598 Uiso 1.00
H36A H 0.4887 0.4672 1.7758 0.2024 Uiso 1.00
H36B H 0.4390 0.4649 1.9250 0.2024 Uiso 1.00
H36C H 0.5210 0.4357 1.8610 0.2024 Uiso 1.00
H39 H 0.5633 0.0879 0.5904 0.0774 Uiso 1.00
H40 H 0.6981 0.0609 0.4337 0.1022 Uiso 1.00
H41 H 0.7017 0.0796 0.2082 0.1161 Uiso 1.00
H42 H 0.5579 0.1238 0.1427 0.0904 Uiso 1.00
H43 H 0.4084 0.1487 0.2980 0.0682 Uiso 1.00
H45 H 0.2088 0.1915 0.5029 0.0552 Uiso 1.00
H46 H -0.0328 0.1922 0.4365 0.0639 Uiso 1.00
H47 H -0.1581 0.1426 0.4084 0.0679 Uiso 1.00
H48 H -0.0416 0.0928 0.4453 0.0808 Uiso 1.00
H49 H 0.2025 0.0922 0.5056 0.0766 Uiso 1.00
H50 H 0.3854 0.1839 0.6642 0.0418 Uiso 1.00
H51 H 0.6472 0.1530 0.6401 0.0414 Uiso 1.00
H54 H 0.7170 0.1743 1.0739 0.0597 Uiso 1.00
H55 H 0.9473 0.1693 1.1664 0.0727 Uiso 1.00
H56 H 1.1387 0.1639 1.0229 0.0731 Uiso 1.00
H57 H 1.1028 0.1654 0.7905 0.0685 Uiso 1.00
H58 H 0.8713 0.1712 0.6956 0.0571 Uiso 1.00
H60 H 0.3605 0.1873 0.9287 0.0782 Uiso 1.00
H61 H 0.2543 0.2377 0.9877 0.1033 Uiso 1.00
H62 H 0.3745 0.2855 0.9787 0.0999 Uiso 1.00
H63 H 0.6111 0.2869 0.9010 0.0830 Uiso 1.00
H64 H 0.7194 0.2366 0.8392 0.0540 Uiso 1.00
H66A H 0.7383 0.2291 0.3923 0.0532 Uiso 1.00
H66B H 0.6770 0.1953 0.3447 0.0532 Uiso 1.00
H67A H 0.6242 0.2374 0.1863 0.0608 Uiso 1.00
H67B H 0.4866 0.2206 0.2373 0.0608 Uiso 1.00
H68A H 0.5906 0.2811 0.3292 0.0629 Uiso 1.00
H68B H 0.4532 0.2765 0.2390 0.0629 Uiso 1.00
H69A H 0.3954 0.2844 0.4651 0.0565 Uiso 1.00
H69B H 0.3427 0.2501 0.4143 0.0565 Uiso 1.00
H70A H 0.4484 0.2430 0.6235 0.0487 Uiso 1.00
H70B H 0.5853 0.2611 0.5778 0.0487 Uiso 1.00
H73 H -0.3566 0.3538 1.4349 0.0632 Uiso 1.00
H74 H -0.5838 0.3569 1.5278 0.0757 Uiso 1.00
H75 H -0.6073 0.3617 1.7621 0.0742 Uiso 1.00
H76 H -0.4078 0.3579 1.9045 0.0717 Uiso 1.00
H77 H -0.1810 0.3527 1.8137 0.0585 Uiso 1.00
H79 H -0.2065 0.2892 1.5804 0.0483 Uiso 1.00
H80 H -0.1050 0.2394 1.6423 0.0613 Uiso 1.00
H81 H 0.1373 0.2365 1.7060 0.0710 Uiso 1.00
H82 H 0.2718 0.2848 1.7189 0.0709 Uiso 1.00
H83 H 0.1700 0.3347 1.6577 0.0544 Uiso 1.00
H84 H -0.1303 0.3746 1.3844 0.0439 Uiso 1.00
H85 H 0.1294 0.3426 1.4076 0.0430 Uiso 1.00
H88 H -0.0542 0.4392 1.3397 0.0875 Uiso 1.00
H89 H -0.1999 0.4656 1.1752 0.1219 Uiso 1.00
H90 H -0.2051 0.4489 0.9492 0.1188 Uiso 1.00
H91 H -0.0664 0.4059 0.8858 0.1063 Uiso 1.00
H92 H 0.0880 0.3788 1.0423 0.0726 Uiso 1.00
H94 H 0.3036 0.4351 1.2599 0.0772 Uiso 1.00
H95 H 0.5400 0.4355 1.1948 0.0794 Uiso 1.00
H96 H 0.6565 0.3858 1.1457 0.0676 Uiso 1.00
H97 H 0.5336 0.3366 1.1691 0.0658 Uiso 1.00
H98 H 0.2990 0.3361 1.2396 0.0547 Uiso 1.00
H100A H -0.2403 0.3001 1.1209 0.0520 Uiso 1.00
H100B H -0.1759 0.3338 1.0791 0.0520 Uiso 1.00
H101A H -0.1259 0.2934 0.9170 0.0567 Uiso 1.00
H101B H 0.0149 0.3072 0.9819 0.0567 Uiso 1.00
H102A H -0.1121 0.2478 1.0616 0.0609 Uiso 1.00
H102B H 0.0256 0.2497 0.9774 0.0609 Uiso 1.00
H103A H 0.0840 0.2404 1.2060 0.0576 Uiso 1.00
H103B H 0.1471 0.2738 1.1589 0.0576 Uiso 1.00
H104A H 0.0459 0.2826 1.3641 0.0478 Uiso 1.00
H104B H -0.0966 0.2668 1.3126 0.0478 Uiso 1.00
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.168(4) 0.053(2) 0.179(5) -0.033(2) -0.022(3) 0.008(2)
O2 0.116(3) 0.080(2) 0.131(3) -0.032(2) -0.030(2) 0.051(2)
O3 0.155(4) 0.050(2) 0.212(6) -0.032(2) 0.049(4) -0.017(3)
O4 0.112(3) 0.073(2) 0.127(3) -0.022(2) 0.030(2) -0.044(2)
O5 0.072(1) 0.047(1) 0.047(1) -0.024(1) -0.015(1) 0.0150(9)
O6 0.064(1) 0.059(1) 0.039(1) -0.025(1) -0.0070(9) 0.0119(9)
O7 0.048(1) 0.0390(10) 0.0322(9) -0.0089(8) -0.0093(8) 0.0059(8)
O8 0.0379(9) 0.0414(10) 0.0344(9) -0.0064(8) -0.0046(7) 0.0084(8)
O9 0.059(1) 0.046(1) 0.040(1) -0.0191(10) 0.0043(9) -0.0104(9)
O10 0.072(2) 0.045(1) 0.050(1) -0.021(1) 0.016(1) -0.0128(9)
O11 0.0380(10) 0.043(1) 0.0342(9) -0.0073(8) 0.0046(7) -0.0095(8)
O12 0.046(1) 0.041(1) 0.0366(9) -0.0122(8) 0.0101(8) -0.0069(8)
N13 0.103(3) 0.086(3) 0.125(4) -0.009(3) -0.015(3) 0.018(3)
N14 0.098(3) 0.101(4) 0.130(4) -0.009(3) 0.016(3) -0.022(3)
C15 0.120(4) 0.051(2) 0.105(4) -0.025(3) -0.027(3) 0.016(2)
C16 0.125(4) 0.052(2) 0.071(3) -0.006(2) -0.019(3) 0.001(2)
C17 0.097(3) 0.048(2) 0.077(3) -0.008(2) -0.018(2) 0.005(2)
C18 0.101(4) 0.074(3) 0.098(4) -0.007(3) -0.016(3) 0.013(3)
C19 0.110(5) 0.129(6) 0.107(4) 0.003(4) 0.006(4) 0.020(4)
C20 0.163(7) 0.123(6) 0.115(5) 0.027(6) 0.021(5) -0.024(4)
C21 0.156(6) 0.075(3) 0.110(4) 0.007(4) 0.005(4) -0.025(3)
C22 0.091(3) 0.064(3) 0.116(4) -0.029(2) -0.021(3) 0.035(3)
C23 0.137(5) 0.126(5) 0.101(4) -0.016(4) -0.035(4) 0.020(4)
C24 0.094(4) 0.112(5) 0.204(9) 0.000(4) -0.004(5) 0.008(5)
C25 0.128(7) 0.26(1) 0.20(1) -0.036(8) -0.003(6) 0.037(10)
C26 0.110(4) 0.045(2) 0.105(4) -0.020(2) 0.026(3) -0.016(2)
C27 0.107(4) 0.050(2) 0.077(3) -0.003(2) 0.014(2) 0.003(2)
C28 0.162(7) 0.069(3) 0.116(5) 0.006(4) 0.000(5) 0.023(3)
C29 0.156(7) 0.128(6) 0.115(5) 0.023(6) -0.021(5) 0.022(5)
C30 0.107(4) 0.127(6) 0.110(5) 0.003(4) -0.011(4) -0.011(4)
C31 0.100(4) 0.077(3) 0.106(4) -0.013(3) 0.013(3) -0.016(3)
C32 0.089(3) 0.050(2) 0.081(3) -0.008(2) 0.017(2) -0.004(2)
C33 0.091(3) 0.069(3) 0.115(4) -0.030(3) 0.024(3) -0.029(3)
C34 0.132(6) 0.149(7) 0.126(6) -0.014(5) 0.044(5) -0.019(5)
C35 0.092(4) 0.109(5) 0.209(9) 0.003(4) -0.009(5) -0.020(5)
C36 0.173(9) 0.20(1) 0.19(1) -0.030(8) 0.011(8) -0.051(9)
C37 0.046(2) 0.033(1) 0.038(1) -0.006(1) -0.005(1) 0.005(1)
C38 0.043(2) 0.037(1) 0.056(2) -0.005(1) -0.006(1) -0.008(1)
C39 0.053(2) 0.053(2) 0.084(3) 0.004(2) -0.015(2) -0.016(2)
C40 0.058(2) 0.064(3) 0.140(5) 0.009(2) -0.013(3) -0.041(3)
C41 0.061(3) 0.100(4) 0.118(4) -0.010(3) 0.013(3) -0.063(3)
C42 0.082(3) 0.075(3) 0.071(2) -0.022(2) 0.016(2) -0.027(2)
C43 0.063(2) 0.055(2) 0.050(2) -0.009(2) 0.001(1) -0.013(1)
C44 0.046(2) 0.046(2) 0.036(1) -0.008(1) -0.003(1) -0.003(1)
C45 0.047(2) 0.047(2) 0.044(1) -0.004(1) -0.004(1) -0.003(1)
C46 0.048(2) 0.063(2) 0.050(2) 0.003(2) -0.006(1) -0.005(2)
C47 0.046(2) 0.075(2) 0.056(2) -0.008(2) -0.006(1) -0.006(2)
C48 0.056(2) 0.065(2) 0.086(3) -0.020(2) -0.014(2) -0.006(2)
C49 0.054(2) 0.050(2) 0.080(2) -0.010(2) -0.014(2) -0.004(2)
C50 0.041(1) 0.030(1) 0.032(1) -0.005(1) -0.0041(10) 0.0030(10)
C51 0.041(1) 0.033(1) 0.031(1) -0.005(1) -0.0016(10) 0.0017(10)
C52 0.041(1) 0.037(1) 0.031(1) -0.005(1) -0.002(1) 0.002(1)
C53 0.044(1) 0.036(1) 0.033(1) -0.001(1) -0.006(1) 0.003(1)
C54 0.053(2) 0.063(2) 0.035(1) -0.002(2) -0.005(1) 0.004(1)
C55 0.062(2) 0.077(2) 0.044(2) -0.001(2) -0.018(1) 0.007(2)
C56 0.050(2) 0.073(2) 0.064(2) 0.004(2) -0.019(2) 0.015(2)
C57 0.045(2) 0.076(2) 0.058(2) 0.010(2) 0.000(1) 0.009(2)
C58 0.046(2) 0.058(2) 0.040(1) 0.002(1) -0.005(1) 0.003(1)
C59 0.042(1) 0.052(2) 0.029(1) 0.002(1) -0.005(1) -0.004(1)
C60 0.045(2) 0.096(3) 0.045(2) 0.004(2) -0.001(1) -0.015(2)
C61 0.052(2) 0.145(5) 0.056(2) 0.031(3) -0.009(2) -0.036(3)
C62 0.091(3) 0.105(4) 0.056(2) 0.061(3) -0.032(2) -0.037(2)
C63 0.097(3) 0.055(2) 0.046(2) 0.022(2) -0.031(2) -0.018(2)
C64 0.053(2) 0.045(2) 0.036(1) 0.006(1) -0.008(1) -0.007(1)
C65 0.038(1) 0.034(1) 0.032(1) -0.005(1) -0.003(1) 0.0020(10)
C66 0.049(2) 0.045(2) 0.039(1) 0.000(1) 0.006(1) 0.006(1)
C67 0.065(2) 0.053(2) 0.034(1) 0.003(2) 0.001(1) 0.006(1)
C68 0.068(2) 0.045(2) 0.045(2) 0.002(2) -0.002(1) 0.013(1)
C69 0.059(2) 0.041(2) 0.046(2) 0.008(1) -0.003(1) 0.001(1)
C70 0.045(2) 0.037(1) 0.037(1) -0.003(1) -0.001(1) 0.000(1)
C71 0.041(1) 0.033(1) 0.030(1) -0.003(1) -0.0004(10) -0.0029(10)
C72 0.044(1) 0.035(1) 0.035(1) 0.001(1) 0.004(1) -0.001(1)
C73 0.049(2) 0.069(2) 0.040(1) 0.003(2) 0.002(1) -0.005(1)
C74 0.047(2) 0.085(3) 0.059(2) 0.005(2) 0.003(1) -0.010(2)
C75 0.047(2) 0.077(2) 0.062(2) 0.004(2) 0.017(2) -0.011(2)
C76 0.063(2) 0.074(2) 0.044(2) 0.003(2) 0.017(1) -0.005(2)
C77 0.053(2) 0.058(2) 0.037(1) 0.004(2) 0.005(1) -0.002(1)
C78 0.038(1) 0.044(1) 0.030(1) 0.000(1) 0.0030(10) -0.001(1)
C79 0.047(2) 0.040(1) 0.035(1) 0.001(1) 0.003(1) -0.001(1)
C80 0.071(2) 0.042(2) 0.040(1) 0.006(1) 0.009(1) 0.004(1)
C81 0.075(2) 0.060(2) 0.048(2) 0.026(2) 0.008(2) 0.011(2)
C82 0.050(2) 0.080(3) 0.048(2) 0.016(2) -0.002(1) 0.012(2)
C83 0.037(1) 0.061(2) 0.042(1) -0.002(1) -0.003(1) 0.003(1)
C84 0.043(1) 0.029(1) 0.035(1) -0.002(1) 0.004(1) -0.001(1)
C85 0.041(1) 0.030(1) 0.036(1) -0.004(1) 0.005(1) -0.002(1)
C86 0.047(2) 0.032(1) 0.040(1) -0.006(1) 0.006(1) -0.003(1)
C87 0.043(2) 0.041(1) 0.061(2) -0.007(1) 0.004(1) 0.009(1)
C88 0.053(2) 0.055(2) 0.100(3) 0.005(2) 0.018(2) 0.023(2)
C89 0.056(2) 0.071(3) 0.170(6) 0.011(2) 0.017(3) 0.055(4)
C90 0.067(3) 0.103(4) 0.138(5) -0.015(3) -0.022(3) 0.069(4)
C91 0.100(4) 0.082(3) 0.082(3) -0.028(3) -0.032(3) 0.038(3)
C92 0.073(2) 0.051(2) 0.059(2) -0.012(2) -0.009(2) 0.016(2)
C93 0.046(2) 0.038(1) 0.043(1) -0.006(1) 0.003(1) 0.003(1)
C94 0.056(2) 0.043(2) 0.090(3) -0.008(2) 0.020(2) 0.004(2)
C95 0.061(2) 0.051(2) 0.095(3) -0.020(2) 0.022(2) 0.003(2)
C96 0.049(2) 0.065(2) 0.059(2) -0.006(2) 0.012(1) 0.005(2)
C97 0.054(2) 0.051(2) 0.057(2) 0.001(2) 0.012(1) 0.004(2)
C98 0.049(2) 0.041(1) 0.049(2) -0.004(1) 0.008(1) 0.000(1)
C99 0.035(1) 0.036(1) 0.033(1) -0.004(1) 0.0056(10) -0.003(1)
C100 0.046(2) 0.047(2) 0.037(1) 0.004(1) -0.001(1) -0.003(1)
C101 0.052(2) 0.061(2) 0.032(1) 0.000(1) 0.004(1) -0.006(1)
C102 0.055(2) 0.050(2) 0.045(2) 0.001(1) 0.004(1) -0.015(1)
C103 0.053(2) 0.044(2) 0.049(2) 0.006(1) 0.003(1) -0.009(1)
C104 0.045(2) 0.040(1) 0.036(1) -0.004(1) 0.003(1) -0.001(1)
#------------------------------------------------------------------------------
_refine_special_details
;
?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0772P)^2^+0.6096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment noref
_refine_ls_extinction_method None
_refine_ls_number_reflns 7275
_refine_ls_number_parameters 937
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.049
_refine_ls_R_factor_gt 0.041
_refine_ls_wR_factor_ref 0.122
_refine_ls_goodness_of_fit_ref 1.05
_refine_ls_restrained_S_all 1.05
_refine_ls_shift/su_max 0.004
_refine_ls_shift/su_mean 0.0000
_refine_diff_density_min -0.17
_refine_diff_density_max 0.34
_refine_diff_density_rms 0.03
#------------------------------------------------------------------------------
_geom_special_details
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C15 1.192(6) 1_555 1_555 yes
O2 C22 1.223(8) 1_555 1_555 yes
O3 C26 1.220(7) 1_555 1_555 yes
O4 C33 1.242(8) 1_555 1_555 yes
O5 C37 1.434(4) 1_555 1_555 no
O5 H5 0.810 1_555 1_555 no
O6 C52 1.431(5) 1_555 1_555 no
O6 H6 0.930 1_555 1_555 no
O7 C50 1.426(4) 1_555 1_555 no
O7 C65 1.420(4) 1_555 1_555 no
O8 C51 1.438(5) 1_555 1_555 no
O8 C65 1.447(4) 1_555 1_555 no
O9 C71 1.436(5) 1_555 1_555 no
O9 H9 0.901 1_555 1_555 no
O10 C86 1.431(4) 1_555 1_555 no
O10 H10 0.916 1_555 1_555 no
O11 C84 1.434(5) 1_555 1_555 no
O11 C99 1.442(4) 1_555 1_555 no
O12 C85 1.421(4) 1_555 1_555 no
O12 C99 1.429(4) 1_555 1_555 no
N13 C22 1.359(9) 1_555 1_555 yes
N13 C23 1.464(10) 1_555 1_555 yes
N13 C24 1.50(1) 1_555 1_555 yes
N14 C33 1.376(9) 1_555 1_555 yes
N14 C34 1.49(1) 1_555 1_555 yes
N14 C35 1.530(10) 1_555 1_555 yes
C15 C16 1.450(9) 1_555 1_555 yes
C15 C22 1.535(8) 1_555 1_555 yes
C16 C17 1.413(8) 1_555 1_555 yes
C16 C21 1.399(10) 1_555 1_555 yes
C17 C18 1.377(8) 1_555 1_555 yes
C17 H17 0.931 1_555 1_555 no
C18 C19 1.38(1) 1_555 1_555 yes
C18 H18 0.915 1_555 1_555 no
C19 C20 1.39(1) 1_555 1_555 yes
C19 H19 0.940 1_555 1_555 no
C20 C21 1.36(1) 1_555 1_555 yes
C20 H20 0.994 1_555 1_555 no
C21 H21 1.043 1_555 1_555 no
C23 H23A 0.934 1_555 1_555 no
C23 H23B 1.005 1_555 1_555 no
C23 H23C 0.980 1_555 1_555 no
C24 C25 1.49(1) 1_555 1_555 yes
C24 H24A 0.911 1_555 1_555 no
C24 H24B 1.000 1_555 1_555 no
C25 H25A 0.979 1_555 1_555 no
C25 H25B 0.918 1_555 1_555 no
C25 H25C 1.128 1_555 1_555 no
C26 C27 1.466(8) 1_555 1_555 yes
C26 C33 1.512(8) 1_555 1_555 yes
C27 C28 1.383(9) 1_555 1_555 yes
C27 C32 1.398(7) 1_555 1_555 yes
C28 C29 1.37(1) 1_555 1_555 yes
C28 H28 0.903 1_555 1_555 no
C29 C30 1.37(1) 1_555 1_555 yes
C29 H29 0.927 1_555 1_555 no
C30 C31 1.39(1) 1_555 1_555 yes
C30 H30 1.049 1_555 1_555 no
C31 C32 1.405(8) 1_555 1_555 yes
C31 H31 1.021 1_555 1_555 no
C32 H32 1.011 1_555 1_555 no
C34 H34A 0.987 1_555 1_555 no
C34 H34B 0.972 1_555 1_555 no
C34 H34C 0.902 1_555 1_555 no
C35 C36 1.46(1) 1_555 1_555 yes
C35 H35A 1.003 1_555 1_555 no
C35 H35B 1.054 1_555 1_555 no
C36 H36A 0.974 1_555 1_555 no
C36 H36B 0.927 1_555 1_555 no
C36 H36C 1.023 1_555 1_555 no
C37 C38 1.531(5) 1_555 1_555 no
C37 C44 1.532(4) 1_555 1_555 no
C37 C50 1.558(5) 1_555 1_555 no
C38 C39 1.394(6) 1_555 1_555 no
C38 C43 1.394(5) 1_555 1_555 no
C39 C40 1.386(8) 1_555 1_555 no
C39 H39 0.973 1_555 1_555 no
C40 C41 1.372(10) 1_555 1_555 no
C40 H40 1.020 1_555 1_555 no
C41 C42 1.386(8) 1_555 1_555 no
C41 H41 0.995 1_555 1_555 no
C42 C43 1.387(6) 1_555 1_555 no
C42 H42 0.947 1_555 1_555 no
C43 H43 0.927 1_555 1_555 no
C44 C45 1.394(6) 1_555 1_555 no
C44 C49 1.391(6) 1_555 1_555 no
C45 C46 1.392(4) 1_555 1_555 no
C45 H45 0.913 1_555 1_555 no
C46 C47 1.380(7) 1_555 1_555 no
C46 H46 0.917 1_555 1_555 no
C47 C48 1.387(7) 1_555 1_555 no
C47 H47 0.969 1_555 1_555 no
C48 C49 1.395(6) 1_555 1_555 no
C48 H48 1.022 1_555 1_555 no
C49 H49 1.024 1_555 1_555 no
C50 C51 1.547(4) 1_555 1_555 no
C50 H50 0.932 1_555 1_555 no
C51 C52 1.566(4) 1_555 1_555 no
C51 H51 1.018 1_555 1_555 no
C52 C53 1.541(4) 1_555 1_555 no
C52 C59 1.536(6) 1_555 1_555 no
C53 C54 1.403(4) 1_555 1_555 no
C53 C58 1.375(4) 1_555 1_555 no
C54 C55 1.387(5) 1_555 1_555 no
C54 H54 0.951 1_555 1_555 no
C55 C56 1.372(5) 1_555 1_555 no
C55 H55 0.973 1_555 1_555 no
C56 C57 1.383(5) 1_555 1_555 no
C56 H56 0.970 1_555 1_555 no
C57 C58 1.400(5) 1_555 1_555 no
C57 H57 0.969 1_555 1_555 no
C58 H58 0.977 1_555 1_555 no
C59 C60 1.385(4) 1_555 1_555 no
C59 C64 1.390(6) 1_555 1_555 no
C60 C61 1.386(9) 1_555 1_555 no
C60 H60 1.031 1_555 1_555 no
C61 C62 1.379(9) 1_555 1_555 no
C61 H61 0.953 1_555 1_555 no
C62 C63 1.384(7) 1_555 1_555 no
C62 H62 0.899 1_555 1_555 no
C63 C64 1.406(6) 1_555 1_555 no
C63 H63 0.920 1_555 1_555 no
C64 H64 0.967 1_555 1_555 no
C65 C66 1.525(4) 1_555 1_555 no
C65 C70 1.526(5) 1_555 1_555 no
C66 C67 1.524(5) 1_555 1_555 no
C66 H66A 0.924 1_555 1_555 no
C66 H66B 1.031 1_555 1_555 no
C67 C68 1.521(6) 1_555 1_555 no
C67 H67A 0.954 1_555 1_555 no
C67 H67B 1.003 1_555 1_555 no
C68 C69 1.519(5) 1_555 1_555 no
C68 H68A 0.918 1_555 1_555 no
C68 H68B 0.939 1_555 1_555 no
C69 C70 1.526(5) 1_555 1_555 no
C69 H69A 0.898 1_555 1_555 no
C69 H69B 1.004 1_555 1_555 no
C70 H70A 0.974 1_555 1_555 no
C70 H70B 0.915 1_555 1_555 no
C71 C72 1.538(4) 1_555 1_555 no
C71 C78 1.536(5) 1_555 1_555 no
C71 C84 1.566(4) 1_555 1_555 no
C72 C73 1.378(4) 1_555 1_555 no
C72 C77 1.402(4) 1_555 1_555 no
C73 C74 1.399(5) 1_555 1_555 no
C73 H73 0.969 1_555 1_555 no
C74 C75 1.367(5) 1_555 1_555 no
C74 H74 0.977 1_555 1_555 no
C75 C76 1.391(5) 1_555 1_555 no
C75 H75 0.957 1_555 1_555 no
C76 C77 1.386(5) 1_555 1_555 no
C76 H76 0.966 1_555 1_555 no
C77 H77 0.971 1_555 1_555 no
C78 C79 1.386(5) 1_555 1_555 no
C78 C83 1.394(4) 1_555 1_555 no
C79 C80 1.391(6) 1_555 1_555 no
C79 H79 0.968 1_555 1_555 no
C80 C81 1.379(5) 1_555 1_555 no
C80 H80 1.021 1_555 1_555 no
C81 C82 1.382(7) 1_555 1_555 no
C81 H81 1.028 1_555 1_555 no
C82 C83 1.390(7) 1_555 1_555 no
C82 H82 0.971 1_555 1_555 no
C83 H83 0.902 1_555 1_555 no
C84 C85 1.554(4) 1_555 1_555 no
C84 H84 0.902 1_555 1_555 no
C85 C86 1.558(6) 1_555 1_555 no
C85 H85 0.996 1_555 1_555 no
C86 C87 1.533(5) 1_555 1_555 no
C86 C93 1.531(4) 1_555 1_555 no
C87 C88 1.398(6) 1_555 1_555 no
C87 C92 1.402(5) 1_555 1_555 no
C88 C89 1.404(8) 1_555 1_555 no
C88 H88 0.950 1_555 1_555 no
C89 C90 1.37(1) 1_555 1_555 no
C89 H89 0.898 1_555 1_555 no
C90 C91 1.379(9) 1_555 1_555 no
C90 H90 0.957 1_555 1_555 no
C91 C92 1.398(7) 1_555 1_555 no
C91 H91 0.977 1_555 1_555 no
C92 H92 1.018 1_555 1_555 no
C93 C94 1.394(6) 1_555 1_555 no
C93 C98 1.397(6) 1_555 1_555 no
C94 C95 1.376(6) 1_555 1_555 no
C94 H94 0.914 1_555 1_555 no
C95 C96 1.394(7) 1_555 1_555 no
C95 H95 0.906 1_555 1_555 no
C96 C97 1.373(7) 1_555 1_555 no
C96 H96 0.968 1_555 1_555 no
C97 C98 1.394(5) 1_555 1_555 no
C97 H97 1.020 1_555 1_555 no
C98 H98 1.020 1_555 1_555 no
C99 C100 1.519(4) 1_555 1_555 no
C99 C104 1.518(6) 1_555 1_555 no
C100 C101 1.535(5) 1_555 1_555 no
C100 H100A 0.998 1_555 1_555 no
C100 H100B 0.900 1_555 1_555 no
C101 C102 1.520(6) 1_555 1_555 no
C101 H101A 0.968 1_555 1_555 no
C101 H101B 0.935 1_555 1_555 no
C102 C103 1.531(4) 1_555 1_555 no
C102 H102A 1.001 1_555 1_555 no
C102 H102B 0.995 1_555 1_555 no
C103 C104 1.533(5) 1_555 1_555 no
C103 H103A 1.016 1_555 1_555 no
C103 H103B 0.933 1_555 1_555 no
C104 H104A 0.962 1_555 1_555 no
C104 H104B 0.993 1_555 1_555 no
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 O5 H5 114.6 1_555 1_555 1_555 no
C52 O6 H6 106.8 1_555 1_555 1_555 no
C50 O7 C65 108.5(2) 1_555 1_555 1_555 no
C51 O8 C65 110.0(2) 1_555 1_555 1_555 no
C71 O9 H9 110.7 1_555 1_555 1_555 no
C86 O10 H10 106.8 1_555 1_555 1_555 no
C84 O11 C99 110.9(2) 1_555 1_555 1_555 no
C85 O12 C99 109.2(2) 1_555 1_555 1_555 no
C22 N13 C23 121.6(6) 1_555 1_555 1_555 yes
C22 N13 C24 121.7(6) 1_555 1_555 1_555 yes
C23 N13 C24 116.6(6) 1_555 1_555 1_555 yes
C33 N14 C34 118.9(6) 1_555 1_555 1_555 yes
C33 N14 C35 123.2(6) 1_555 1_555 1_555 yes
C34 N14 C35 118.0(7) 1_555 1_555 1_555 yes
O1 C15 C16 124.1(6) 1_555 1_555 1_555 yes
O1 C15 C22 117.0(6) 1_555 1_555 1_555 yes
C16 C15 C22 118.7(5) 1_555 1_555 1_555 yes
C15 C16 C17 121.2(5) 1_555 1_555 1_555 yes
C15 C16 C21 120.4(5) 1_555 1_555 1_555 yes
C17 C16 C21 118.4(6) 1_555 1_555 1_555 yes
C16 C17 C18 119.6(5) 1_555 1_555 1_555 yes
C16 C17 H17 117.0 1_555 1_555 1_555 no
C18 C17 H17 123.3 1_555 1_555 1_555 no
C17 C18 C19 120.3(6) 1_555 1_555 1_555 yes
C17 C18 H18 120.8 1_555 1_555 1_555 no
C19 C18 H18 118.8 1_555 1_555 1_555 no
C18 C19 C20 120.8(7) 1_555 1_555 1_555 yes
C18 C19 H19 125.7 1_555 1_555 1_555 no
C20 C19 H19 113.5 1_555 1_555 1_555 no
C19 C20 C21 119.0(8) 1_555 1_555 1_555 yes
C19 C20 H20 122.1 1_555 1_555 1_555 no
C21 C20 H20 118.9 1_555 1_555 1_555 no
C16 C21 C20 121.9(7) 1_555 1_555 1_555 yes
C16 C21 H21 120.1 1_555 1_555 1_555 no
C20 C21 H21 118.0 1_555 1_555 1_555 no
O2 C22 N13 125.3(6) 1_555 1_555 1_555 yes
O2 C22 C15 115.2(6) 1_555 1_555 1_555 yes
N13 C22 C15 119.5(5) 1_555 1_555 1_555 yes
N13 C23 H23A 113.1 1_555 1_555 1_555 no
N13 C23 H23B 111.7 1_555 1_555 1_555 no
N13 C23 H23C 109.8 1_555 1_555 1_555 no
H23A C23 H23B 107.8 1_555 1_555 1_555 no
H23A C23 H23C 109.9 1_555 1_555 1_555 no
H23B C23 H23C 104.3 1_555 1_555 1_555 no
N13 C24 C25 110.2(8) 1_555 1_555 1_555 yes
N13 C24 H24A 108.1 1_555 1_555 1_555 no
N13 C24 H24B 103.7 1_555 1_555 1_555 no
C25 C24 H24A 119 1_555 1_555 1_555 no
C25 C24 H24B 104.2 1_555 1_555 1_555 no
H24A C24 H24B 110.1 1_555 1_555 1_555 no
C24 C25 H25A 114 1_555 1_555 1_555 no
C24 C25 H25B 123 1_555 1_555 1_555 no
C24 C25 H25C 105.9 1_555 1_555 1_555 no
H25A C25 H25B 111 1_555 1_555 1_555 no
H25A C25 H25C 95 1_555 1_555 1_555 no
H25B C25 H25C 99 1_555 1_555 1_555 no
O3 C26 C27 122.7(5) 1_555 1_555 1_555 yes
O3 C26 C33 118.5(5) 1_555 1_555 1_555 yes
C27 C26 C33 118.6(5) 1_555 1_555 1_555 yes
C26 C27 C28 119.9(5) 1_555 1_555 1_555 yes
C26 C27 C32 120.2(5) 1_555 1_555 1_555 yes
C28 C27 C32 119.9(5) 1_555 1_555 1_555 yes
C27 C28 C29 120.4(7) 1_555 1_555 1_555 yes
C27 C28 H28 120.2 1_555 1_555 1_555 no
C29 C28 H28 119.5 1_555 1_555 1_555 no
C28 C29 C30 121.4(8) 1_555 1_555 1_555 yes
C28 C29 H29 121.2 1_555 1_555 1_555 no
C30 C29 H29 117.3 1_555 1_555 1_555 no
C29 C30 C31 119.0(7) 1_555 1_555 1_555 yes
C29 C30 H30 123.4 1_555 1_555 1_555 no
C31 C30 H30 117.6 1_555 1_555 1_555 no
C30 C31 C32 120.8(6) 1_555 1_555 1_555 yes
C30 C31 H31 121.2 1_555 1_555 1_555 no
C32 C31 H31 118.0 1_555 1_555 1_555 no
C27 C32 C31 118.6(5) 1_555 1_555 1_555 yes
C27 C32 H32 124.6 1_555 1_555 1_555 no
C31 C32 H32 116.7 1_555 1_555 1_555 no
O4 C33 N14 124.4(6) 1_555 1_555 1_555 yes
O4 C33 C26 115.5(5) 1_555 1_555 1_555 yes
N14 C33 C26 120.1(5) 1_555 1_555 1_555 yes
N14 C34 H34A 107.3 1_555 1_555 1_555 no
N14 C34 H34B 109.0 1_555 1_555 1_555 no
N14 C34 H34C 108.5 1_555 1_555 1_555 no
H34A C34 H34B 106.3 1_555 1_555 1_555 no
H34A C34 H34C 112.1 1_555 1_555 1_555 no
H34B C34 H34C 113.4 1_555 1_555 1_555 no
N14 C35 C36 110.7(8) 1_555 1_555 1_555 yes
N14 C35 H35A 114.4 1_555 1_555 1_555 no
N14 C35 H35B 110.2 1_555 1_555 1_555 no
C36 C35 H35A 111.6 1_555 1_555 1_555 no
C36 C35 H35B 110.1 1_555 1_555 1_555 no
H35A C35 H35B 99.3 1_555 1_555 1_555 no
C35 C36 H36A 111 1_555 1_555 1_555 no
C35 C36 H36B 111 1_555 1_555 1_555 no
C35 C36 H36C 112 1_555 1_555 1_555 no
H36A C36 H36B 111 1_555 1_555 1_555 no
H36A C36 H36C 103 1_555 1_555 1_555 no
H36B C36 H36C 106 1_555 1_555 1_555 no
O5 C37 C38 111.8(3) 1_555 1_555 1_555 no
O5 C37 C44 108.5(2) 1_555 1_555 1_555 no
O5 C37 C50 101.2(2) 1_555 1_555 1_555 no
C38 C37 C44 111.1(2) 1_555 1_555 1_555 no
C38 C37 C50 111.3(3) 1_555 1_555 1_555 no
C44 C37 C50 112.5(3) 1_555 1_555 1_555 no
C37 C38 C39 121.6(3) 1_555 1_555 1_555 no
C37 C38 C43 120.6(3) 1_555 1_555 1_555 no
C39 C38 C43 117.8(4) 1_555 1_555 1_555 no
C38 C39 C40 120.8(4) 1_555 1_555 1_555 no
C38 C39 H39 122.1 1_555 1_555 1_555 no
C40 C39 H39 117.1 1_555 1_555 1_555 no
C39 C40 C41 120.9(5) 1_555 1_555 1_555 no
C39 C40 H40 118.5 1_555 1_555 1_555 no
C41 C40 H40 120.5 1_555 1_555 1_555 no
C40 C41 C42 119.1(5) 1_555 1_555 1_555 no
C40 C41 H41 118.6 1_555 1_555 1_555 no
C42 C41 H41 122.2 1_555 1_555 1_555 no
C41 C42 C43 120.3(5) 1_555 1_555 1_555 no
C41 C42 H42 116.7 1_555 1_555 1_555 no
C43 C42 H42 122.9 1_555 1_555 1_555 no
C38 C43 C42 121.0(4) 1_555 1_555 1_555 no
C38 C43 H43 119.9 1_555 1_555 1_555 no
C42 C43 H43 119.0 1_555 1_555 1_555 no
C37 C44 C45 124.4(4) 1_555 1_555 1_555 no
C37 C44 C49 117.4(4) 1_555 1_555 1_555 no
C45 C44 C49 118.2(3) 1_555 1_555 1_555 no
C44 C45 C46 120.6(4) 1_555 1_555 1_555 no
C44 C45 H45 117.2 1_555 1_555 1_555 no
C46 C45 H45 122.2 1_555 1_555 1_555 no
C45 C46 C47 120.8(4) 1_555 1_555 1_555 no
C45 C46 H46 121.7 1_555 1_555 1_555 no
C47 C46 H46 117.6 1_555 1_555 1_555 no
C46 C47 C48 119.4(3) 1_555 1_555 1_555 no
C46 C47 H47 125.0 1_555 1_555 1_555 no
C48 C47 H47 115.6 1_555 1_555 1_555 no
C47 C48 C49 119.9(4) 1_555 1_555 1_555 no
C47 C48 H48 121.6 1_555 1_555 1_555 no
C49 C48 H48 118.6 1_555 1_555 1_555 no
C44 C49 C48 121.2(4) 1_555 1_555 1_555 no
C44 C49 H49 120.6 1_555 1_555 1_555 no
C48 C49 H49 118.2 1_555 1_555 1_555 no
O7 C50 C37 107.3(2) 1_555 1_555 1_555 no
O7 C50 C51 103.6(2) 1_555 1_555 1_555 no
O7 C50 H50 112.3 1_555 1_555 1_555 no
C37 C50 C51 117.2(3) 1_555 1_555 1_555 no
C37 C50 H50 106.7 1_555 1_555 1_555 no
C51 C50 H50 109.8 1_555 1_555 1_555 no
O8 C51 C50 103.7(2) 1_555 1_555 1_555 no
O8 C51 C52 108.8(3) 1_555 1_555 1_555 no
O8 C51 H51 110.8 1_555 1_555 1_555 no
C50 C51 C52 117.7(2) 1_555 1_555 1_555 no
C50 C51 H51 107.8 1_555 1_555 1_555 no
C52 C51 H51 107.9 1_555 1_555 1_555 no
O6 C52 C51 108.8(3) 1_555 1_555 1_555 no
O6 C52 C53 104.6(3) 1_555 1_555 1_555 no
O6 C52 C59 110.3(2) 1_555 1_555 1_555 no
C51 C52 C53 112.5(2) 1_555 1_555 1_555 no
C51 C52 C59 110.6(3) 1_555 1_555 1_555 no
C53 C52 C59 109.9(3) 1_555 1_555 1_555 no
C52 C53 C54 116.9(2) 1_555 1_555 1_555 no
C52 C53 C58 124.9(2) 1_555 1_555 1_555 no
C54 C53 C58 118.2(3) 1_555 1_555 1_555 no
C53 C54 C55 120.6(3) 1_555 1_555 1_555 no
C53 C54 H54 119.5 1_555 1_555 1_555 no
C55 C54 H54 119.7 1_555 1_555 1_555 no
C54 C55 C56 120.4(3) 1_555 1_555 1_555 no
C54 C55 H55 120.3 1_555 1_555 1_555 no
C56 C55 H55 119.2 1_555 1_555 1_555 no
C55 C56 C57 119.9(3) 1_555 1_555 1_555 no
C55 C56 H56 120.7 1_555 1_555 1_555 no
C57 C56 H56 119.3 1_555 1_555 1_555 no
C56 C57 C58 119.6(3) 1_555 1_555 1_555 no
C56 C57 H57 118.6 1_555 1_555 1_555 no
C58 C57 H57 121.6 1_555 1_555 1_555 no
C53 C58 C57 121.2(3) 1_555 1_555 1_555 no
C53 C58 H58 120.4 1_555 1_555 1_555 no
C57 C58 H58 118.2 1_555 1_555 1_555 no
C52 C59 C60 119.9(4) 1_555 1_555 1_555 no
C52 C59 C64 121.1(3) 1_555 1_555 1_555 no
C60 C59 C64 119.0(4) 1_555 1_555 1_555 no
C59 C60 C61 120.3(5) 1_555 1_555 1_555 no
C59 C60 H60 118.4 1_555 1_555 1_555 no
C61 C60 H60 121.3 1_555 1_555 1_555 no
C60 C61 C62 121.0(4) 1_555 1_555 1_555 no
C60 C61 H61 118.4 1_555 1_555 1_555 no
C62 C61 H61 120.6 1_555 1_555 1_555 no
C61 C62 C63 119.6(5) 1_555 1_555 1_555 no
C61 C62 H62 116.2 1_555 1_555 1_555 no
C63 C62 H62 124.3 1_555 1_555 1_555 no
C62 C63 C64 119.6(5) 1_555 1_555 1_555 no
C62 C63 H63 122.7 1_555 1_555 1_555 no
C64 C63 H63 117.7 1_555 1_555 1_555 no
C59 C64 C63 120.5(3) 1_555 1_555 1_555 no
C59 C64 H64 114.7 1_555 1_555 1_555 no
C63 C64 H64 124.8 1_555 1_555 1_555 no
O7 C65 O8 105.6(3) 1_555 1_555 1_555 no
O7 C65 C66 108.5(2) 1_555 1_555 1_555 no
O7 C65 C70 110.2(2) 1_555 1_555 1_555 no
O8 C65 C66 108.3(2) 1_555 1_555 1_555 no
O8 C65 C70 111.3(2) 1_555 1_555 1_555 no
C66 C65 C70 112.6(3) 1_555 1_555 1_555 no
C65 C66 C67 111.9(3) 1_555 1_555 1_555 no
C65 C66 H66A 109.4 1_555 1_555 1_555 no
C65 C66 H66B 106.7 1_555 1_555 1_555 no
C67 C66 H66A 112.4 1_555 1_555 1_555 no
C67 C66 H66B 109.6 1_555 1_555 1_555 no
H66A C66 H66B 106.5 1_555 1_555 1_555 no
C66 C67 C68 111.3(3) 1_555 1_555 1_555 no
C66 C67 H67A 107.5 1_555 1_555 1_555 no
C66 C67 H67B 106.8 1_555 1_555 1_555 no
C68 C67 H67A 112.9 1_555 1_555 1_555 no
C68 C67 H67B 111.6 1_555 1_555 1_555 no
H67A C67 H67B 106.3 1_555 1_555 1_555 no
C67 C68 C69 110.8(3) 1_555 1_555 1_555 no
C67 C68 H68A 105.8 1_555 1_555 1_555 no
C67 C68 H68B 105.5 1_555 1_555 1_555 no
C69 C68 H68A 109.9 1_555 1_555 1_555 no
C69 C68 H68B 109.5 1_555 1_555 1_555 no
H68A C68 H68B 115.2 1_555 1_555 1_555 no
C68 C69 C70 111.6(3) 1_555 1_555 1_555 no
C68 C69 H69A 110.7 1_555 1_555 1_555 no
C68 C69 H69B 108.5 1_555 1_555 1_555 no
C70 C69 H69A 108.7 1_555 1_555 1_555 no
C70 C69 H69B 106.5 1_555 1_555 1_555 no
H69A C69 H69B 111.0 1_555 1_555 1_555 no
C65 C70 C69 111.4(3) 1_555 1_555 1_555 no
C65 C70 H70A 105.3 1_555 1_555 1_555 no
C65 C70 H70B 106.7 1_555 1_555 1_555 no
C69 C70 H70A 109.8 1_555 1_555 1_555 no
C69 C70 H70B 111.3 1_555 1_555 1_555 no
H70A C70 H70B 112.1 1_555 1_555 1_555 no
O9 C71 C72 105.3(3) 1_555 1_555 1_555 no
O9 C71 C78 109.9(2) 1_555 1_555 1_555 no
O9 C71 C84 108.6(3) 1_555 1_555 1_555 no
C72 C71 C78 109.9(3) 1_555 1_555 1_555 no
C72 C71 C84 112.2(2) 1_555 1_555 1_555 no
C78 C71 C84 110.8(3) 1_555 1_555 1_555 no
C71 C72 C73 125.1(2) 1_555 1_555 1_555 no
C71 C72 C77 116.7(2) 1_555 1_555 1_555 no
C73 C72 C77 118.2(3) 1_555 1_555 1_555 no
C72 C73 C74 120.5(3) 1_555 1_555 1_555 no
C72 C73 H73 119.4 1_555 1_555 1_555 no
C74 C73 H73 120.0 1_555 1_555 1_555 no
C73 C74 C75 121.2(3) 1_555 1_555 1_555 no
C73 C74 H74 119.2 1_555 1_555 1_555 no
C75 C74 H74 119.1 1_555 1_555 1_555 no
C74 C75 C76 119.0(3) 1_555 1_555 1_555 no
C74 C75 H75 121.8 1_555 1_555 1_555 no
C76 C75 H75 119.1 1_555 1_555 1_555 no
C75 C76 C77 120.2(3) 1_555 1_555 1_555 no
C75 C76 H76 119.3 1_555 1_555 1_555 no
C77 C76 H76 120.3 1_555 1_555 1_555 no
C72 C77 C76 121.0(3) 1_555 1_555 1_555 no
C72 C77 H77 118.9 1_555 1_555 1_555 no
C76 C77 H77 120.0 1_555 1_555 1_555 no
C71 C78 C79 121.1(3) 1_555 1_555 1_555 no
C71 C78 C83 120.7(3) 1_555 1_555 1_555 no
C79 C78 C83 118.2(4) 1_555 1_555 1_555 no
C78 C79 C80 121.1(3) 1_555 1_555 1_555 no
C78 C79 H79 124.1 1_555 1_555 1_555 no
C80 C79 H79 114.7 1_555 1_555 1_555 no
C79 C80 C81 120.0(4) 1_555 1_555 1_555 no
C79 C80 H80 121.5 1_555 1_555 1_555 no
C81 C80 H80 118.4 1_555 1_555 1_555 no
C80 C81 C82 119.7(4) 1_555 1_555 1_555 no
C80 C81 H81 118.9 1_555 1_555 1_555 no
C82 C81 H81 121.4 1_555 1_555 1_555 no
C81 C82 C83 120.2(3) 1_555 1_555 1_555 no
C81 C82 H82 116.6 1_555 1_555 1_555 no
C83 C82 H82 123.2 1_555 1_555 1_555 no
C78 C83 C82 120.7(4) 1_555 1_555 1_555 no
C78 C83 H83 122.5 1_555 1_555 1_555 no
C82 C83 H83 116.7 1_555 1_555 1_555 no
O11 C84 C71 109.9(3) 1_555 1_555 1_555 no
O11 C84 C85 103.7(2) 1_555 1_555 1_555 no
O11 C84 H84 107.3 1_555 1_555 1_555 no
C71 C84 C85 117.2(2) 1_555 1_555 1_555 no
C71 C84 H84 109.0 1_555 1_555 1_555 no
C85 C84 H84 109.3 1_555 1_555 1_555 no
O12 C85 C84 104.2(2) 1_555 1_555 1_555 no
O12 C85 C86 108.1(2) 1_555 1_555 1_555 no
O12 C85 H85 106.6 1_555 1_555 1_555 no
C84 C85 C86 115.9(3) 1_555 1_555 1_555 no
C84 C85 H85 109.2 1_555 1_555 1_555 no
C86 C85 H85 112.2 1_555 1_555 1_555 no
O10 C86 C85 101.2(2) 1_555 1_555 1_555 no
O10 C86 C87 112.0(3) 1_555 1_555 1_555 no
O10 C86 C93 108.4(2) 1_555 1_555 1_555 no
C85 C86 C87 111.7(3) 1_555 1_555 1_555 no
C85 C86 C93 113.2(3) 1_555 1_555 1_555 no
C87 C86 C93 110.1(3) 1_555 1_555 1_555 no
C86 C87 C88 121.2(3) 1_555 1_555 1_555 no
C86 C87 C92 120.0(4) 1_555 1_555 1_555 no
C88 C87 C92 118.8(4) 1_555 1_555 1_555 no
C87 C88 C89 119.8(5) 1_555 1_555 1_555 no
C87 C88 H88 118.1 1_555 1_555 1_555 no
C89 C88 H88 122.0 1_555 1_555 1_555 no
C88 C89 C90 120.9(5) 1_555 1_555 1_555 no
C88 C89 H89 120.7 1_555 1_555 1_555 no
C90 C89 H89 118.3 1_555 1_555 1_555 no
C89 C90 C91 120.0(6) 1_555 1_555 1_555 no
C89 C90 H90 125.0 1_555 1_555 1_555 no
C91 C90 H90 115.0 1_555 1_555 1_555 no
C90 C91 C92 120.4(5) 1_555 1_555 1_555 no
C90 C91 H91 121.3 1_555 1_555 1_555 no
C92 C91 H91 118.1 1_555 1_555 1_555 no
C87 C92 C91 120.2(4) 1_555 1_555 1_555 no
C87 C92 H92 119.3 1_555 1_555 1_555 no
C91 C92 H92 120.5 1_555 1_555 1_555 no
C86 C93 C94 118.2(3) 1_555 1_555 1_555 no
C86 C93 C98 124.5(3) 1_555 1_555 1_555 no
C94 C93 C98 117.3(3) 1_555 1_555 1_555 no
C93 C94 C95 122.0(4) 1_555 1_555 1_555 no
C93 C94 H94 115.7 1_555 1_555 1_555 no
C95 C94 H94 122.3 1_555 1_555 1_555 no
C94 C95 C96 120.3(4) 1_555 1_555 1_555 no
C94 C95 H95 121.8 1_555 1_555 1_555 no
C96 C95 H95 117.9 1_555 1_555 1_555 no
C95 C96 C97 118.6(3) 1_555 1_555 1_555 no
C95 C96 H96 124.6 1_555 1_555 1_555 no
C97 C96 H96 116.8 1_555 1_555 1_555 no
C96 C97 C98 121.2(4) 1_555 1_555 1_555 no
C96 C97 H97 121.4 1_555 1_555 1_555 no
C98 C97 H97 117.4 1_555 1_555 1_555 no
C93 C98 C97 120.6(4) 1_555 1_555 1_555 no
C93 C98 H98 121.3 1_555 1_555 1_555 no
C97 C98 H98 118.0 1_555 1_555 1_555 no
O11 C99 O12 105.3(3) 1_555 1_555 1_555 no
O11 C99 C100 108.8(2) 1_555 1_555 1_555 no
O11 C99 C104 110.5(2) 1_555 1_555 1_555 no
O12 C99 C100 108.6(2) 1_555 1_555 1_555 no
O12 C99 C104 110.7(2) 1_555 1_555 1_555 no
C100 C99 C104 112.6(3) 1_555 1_555 1_555 no
C99 C100 C101 111.3(3) 1_555 1_555 1_555 no
C99 C100 H100A 108.5 1_555 1_555 1_555 no
C99 C100 H100B 110.6 1_555 1_555 1_555 no
C101 C100 H100A 106.2 1_555 1_555 1_555 no
C101 C100 H100B 108.9 1_555 1_555 1_555 no
H100A C100 H100B 111.3 1_555 1_555 1_555 no
C100 C101 C102 110.2(3) 1_555 1_555 1_555 no
C100 C101 H101A 111.1 1_555 1_555 1_555 no
C100 C101 H101B 111.5 1_555 1_555 1_555 no
C102 C101 H101A 106.3 1_555 1_555 1_555 no
C102 C101 H101B 106.5 1_555 1_555 1_555 no
H101A C101 H101B 110.9 1_555 1_555 1_555 no
C101 C102 C103 110.4(3) 1_555 1_555 1_555 no
C101 C102 H102A 112.5 1_555 1_555 1_555 no
C101 C102 H102B 113.0 1_555 1_555 1_555 no
C103 C102 H102A 108.4 1_555 1_555 1_555 no
C103 C102 H102B 108.8 1_555 1_555 1_555 no
H102A C102 H102B 103.6 1_555 1_555 1_555 no
C102 C103 C104 111.0(3) 1_555 1_555 1_555 no
C102 C103 H103A 108.0 1_555 1_555 1_555 no
C102 C103 H103B 108.8 1_555 1_555 1_555 no
C104 C103 H103A 110.3 1_555 1_555 1_555 no
C104 C103 H103B 111.7 1_555 1_555 1_555 no
H103A C103 H103B 107.0 1_555 1_555 1_555 no
C99 C104 C103 112.0(3) 1_555 1_555 1_555 no
C99 C104 H104A 113.1 1_555 1_555 1_555 no
C99 C104 H104B 112.8 1_555 1_555 1_555 no
C103 C104 H104A 106.0 1_555 1_555 1_555 no
C103 C104 H104B 105.9 1_555 1_555 1_555 no
H104A C104 H104B 106.6 1_555 1_555 1_555 no
#------------------------------------------------------------------------------
loop_
_geom_hbond_atom_site_label_D #ActaC
_geom_hbond_atom_site_label_H #ActaC
_geom_hbond_atom_site_label_A #ActaC
_geom_hbond_distance_DH #ActaC
_geom_hbond_distance_HA #ActaC
_geom_hbond_distance_DA #ActaC
_geom_hbond_angle_DHA #ActaC
_geom_hbond_site_symmetry_A #ActaC
O5 H5 O2 0.810 1.98 2.700(6) 148.0 .
O6 H6 O5 0.930 1.71 2.637(4) 174.6 .
O9 H9 O10 0.901 1.76 2.642(4) 167.1 .
O10 H10 O4 0.916 1.96 2.701(6) 137.1 .
#------------------------------------------------------------------
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_lawr434cult
_database_code_depnum_ccdc_archive 'CCDC 1844603'
_audit_update_record
;
2018-05-22 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date 2018-05-21
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelxl_version_number 2014-3
_chemical_name_common ?
_chemical_name_systematic
;
?
;
_chemical_formula_moiety 'C32 H28 B N4 O8, C H4 O, C8 H11.95 N O'
_chemical_formula_sum 'C41 H43.95 B N5 O10'
_chemical_formula_weight 777.57
_chemical_absolute_configuration ad
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_H-M_alt 'P 1 21 1'
_space_group_name_Hall 'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a 5.51895(7)
_cell_length_b 15.5145(2)
_cell_length_c 22.2271(3)
_cell_angle_alpha 90
_cell_angle_beta 94.4499(12)
_cell_angle_gamma 90
_cell_volume 1897.44(4)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 7134
_cell_measurement_temperature 100.01(10)
_cell_measurement_theta_max 75.1220
_cell_measurement_theta_min 4.8720
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 0.808
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.96372
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.361
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 820
_exptl_crystal_size_max 0.1
_exptl_crystal_size_mid 0.07
_exptl_crystal_size_min 0.05
_exptl_special_details
;
?
;
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0292
_diffrn_reflns_av_unetI/netI 0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -3
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 26
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_number 10612
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full 66.500
_diffrn_reflns_theta_max 67.497
_diffrn_reflns_theta_min 3.990
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 100.01(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
1 omega 88.00 178.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.5703 45.0000 60.0000 90
#__ type_ start__ end____ width___ exp.time_
2 omega 64.00 108.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.5703 -94.0000 30.0000 44
#__ type_ start__ end____ width___ exp.time_
3 omega 47.00 99.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.5703 -45.0000 120.0000 52
#__ type_ start__ end____ width___ exp.time_
4 omega 43.00 90.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.5703 -30.0000 0.0000 47
#__ type_ start__ end____ width___ exp.time_
5 omega 36.00 133.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.5703 -61.0000 -90.0000 97
#__ type_ start__ end____ width___ exp.time_
6 omega 36.00 76.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.5703 -45.0000 90.0000 40
#__ type_ start__ end____ width___ exp.time_
7 omega 33.00 108.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.5703 -94.0000 120.0000 75
#__ type_ start__ end____ width___ exp.time_
8 omega 32.00 172.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.5703 0.0000 30.0000 140
#__ type_ start__ end____ width___ exp.time_
9 omega 32.00 115.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 110.5703 -111.0000 -90.0000 83
#__ type_ start__ end____ width___ exp.time_
10 omega 1.00 83.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 40.6953 -99.0000 150.0000 82
#__ type_ start__ end____ width___ exp.time_
11 omega -25.00 33.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -40.6953 37.0000 60.0000 58
#__ type_ start__ end____ width___ exp.time_
12 omega -111.00 -11.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -40.6953 -57.0000 -90.0000 100
#__ type_ start__ end____ width___ exp.time_
13 omega -112.00 -11.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -40.6953 -57.0000 0.0000 101
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_UB_11 -0.1673136000
_diffrn_orient_matrix_UB_12 -0.0714839000
_diffrn_orient_matrix_UB_13 0.0212340000
_diffrn_orient_matrix_UB_21 0.0623374000
_diffrn_orient_matrix_UB_22 -0.0568633000
_diffrn_orient_matrix_UB_23 -0.0535193000
_diffrn_orient_matrix_UB_31 0.2156747000
_diffrn_orient_matrix_UB_32 -0.0390000000
_diffrn_orient_matrix_UB_33 0.0389265000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source 'sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage 0.896
_reflns_Friedel_fraction_full 0.964
_reflns_Friedel_fraction_max 0.964
_reflns_number_gt 6351
_reflns_number_total 6701
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 68.13
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max 0.335
_refine_diff_density_min -0.237
_refine_diff_density_rms 0.038
_refine_ls_abs_structure_details
;
Flack x determined using 2824 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack 0.08(15)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.042
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 518
_refine_ls_number_reflns 6701
_refine_ls_number_restraints 1
_refine_ls_R_factor_all 0.0434
_refine_ls_R_factor_gt 0.0414
_refine_ls_restrained_S_all 1.042
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.1979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1029
_refine_ls_wR_factor_ref 0.1045
_refine_special_details
;
?
;
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups, All N(H) groups
At 1.5 times of:
All C(H,H,H) groups, All N(H,H,H) groups, All O(H) groups
2. Others
Fixed Sof: H62(0.95)
3.a Ternary CH refined with riding coordinates:
C2(H2), C3(H3), C12(H12), C13(H13), C62(H62)
3.b Secondary CH2 refined with riding coordinates:
C61(H61A,H61B)
3.c Aromatic/amide H refined with riding coordinates:
N1(H1), N4(H4), N11(H11), N14(H14), C22(H22), C23(H23), C24(H24), C25(H25),
C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43),
C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55),
C56(H56), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
3.d Idealised Me refined as rotating group:
C1S(H1SA,H1SB,H1SC), N2(H2A,H2B,H2C)
3.e Idealised tetrahedral OH refined as rotating group:
O1S(H1S), O5(H5)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.4492(6) 0.6141(2) 0.25072(15) 0.0243(7) Uani 1 1 d . . . . .
C1 C 0.2124(6) 0.7848(2) 0.15689(14) 0.0267(6) Uani 1 1 d . . . . .
N1 N 0.2417(5) 0.87028(19) 0.15237(13) 0.0303(6) Uani 1 1 d . . . . .
H1 H 0.3819 0.8903 0.1681 0.036 Uiso 1 1 calc R . . . .
O1 O 0.0303(4) 0.74402(16) 0.13848(11) 0.0333(5) Uani 1 1 d . . . . .
C2 C 0.4332(5) 0.7403(2) 0.18972(14) 0.0249(6) Uani 1 1 d . . . . .
H2 H 0.5842 0.7565 0.1703 0.030 Uiso 1 1 calc R . . . .
O2 O 0.4059(4) 0.64991(15) 0.18925(9) 0.0269(5) Uani 1 1 d . . . . .
C3 C 0.4586(5) 0.7658(2) 0.25787(14) 0.0247(6) Uani 1 1 d . . . . .
H3 H 0.2979 0.7866 0.2699 0.030 Uiso 1 1 calc R . . . .
O3 O 0.5195(4) 0.68923(14) 0.28878(9) 0.0250(4) Uani 1 1 d . . . . .
C4 C 0.6470(6) 0.8364(2) 0.27002(14) 0.0259(6) Uani 1 1 d . . . . .
N4 N 0.8003(5) 0.82135(18) 0.31840(12) 0.0274(5) Uani 1 1 d . . . . .
H4 H 0.7814 0.7717 0.3366 0.033 Uiso 1 1 calc R . . . .
O4 O 0.6475(5) 0.90095(16) 0.23755(11) 0.0370(6) Uani 1 1 d . . . . .
C11 C 0.1655(5) 0.4166(2) 0.25866(14) 0.0231(6) Uani 1 1 d . . . . .
N11 N 0.1089(5) 0.34725(17) 0.29126(12) 0.0271(5) Uani 1 1 d . . . . .
H11 H 0.1707 0.3464 0.3290 0.033 Uiso 1 1 calc R . . . .
O11 O 0.1134(4) 0.42418(15) 0.20438(10) 0.0283(5) Uani 1 1 d . . . . .
C12 C 0.3005(5) 0.48800(18) 0.29533(14) 0.0218(6) Uani 1 1 d . . . . .
H12 H 0.2574 0.4857 0.3382 0.026 Uiso 1 1 calc R . . . .
O12 O 0.2359(4) 0.56863(13) 0.27027(9) 0.0228(4) Uani 1 1 d . . . . .
C13 C 0.5835(5) 0.4828(2) 0.29316(14) 0.0241(6) Uani 1 1 d . . . . .
H13 H 0.6299 0.4255 0.2769 0.029 Uiso 1 1 calc R . . . .
O13 O 0.6412(4) 0.54833(14) 0.25332(10) 0.0249(4) Uani 1 1 d . . . . .
C14 C 0.7058(5) 0.4954(2) 0.35719(15) 0.0267(6) Uani 1 1 d . . . . .
N14 N 0.8576(5) 0.56293(17) 0.36309(12) 0.0252(5) Uani 1 1 d . . . . .
H14 H 0.8738 0.5934 0.3303 0.030 Uiso 1 1 calc R . . . .
O14 O 0.6631(4) 0.44599(17) 0.39799(12) 0.0379(6) Uani 1 1 d . . . . .
C21 C 0.0806(6) 0.9331(2) 0.12613(14) 0.0291(7) Uani 1 1 d . . . . .
C22 C -0.1412(6) 0.9129(2) 0.09431(14) 0.0298(7) Uani 1 1 d . . . . .
H22 H -0.1956 0.8549 0.0911 0.036 Uiso 1 1 calc R . . . .
C23 C -0.2798(6) 0.9790(3) 0.06770(17) 0.0363(8) Uani 1 1 d . . . . .
H23 H -0.4312 0.9659 0.0464 0.044 Uiso 1 1 calc R . . . .
C24 C -0.2031(7) 1.0634(3) 0.07137(19) 0.0436(9) Uani 1 1 d . . . . .
H24 H -0.2985 1.1079 0.0520 0.052 Uiso 1 1 calc R . . . .
C25 C 0.0164(8) 1.0827(3) 0.1039(2) 0.0452(9) Uani 1 1 d . . . . .
H25 H 0.0695 1.1409 0.1074 0.054 Uiso 1 1 calc R . . . .
C26 C 0.1575(7) 1.0178(2) 0.13102(17) 0.0370(8) Uani 1 1 d . . . . .
H26 H 0.3071 1.0313 0.1530 0.044 Uiso 1 1 calc R . . . .
C31 C 0.9890(6) 0.8745(2) 0.34420(16) 0.0305(7) Uani 1 1 d . . . . .
C32 C 1.0901(8) 0.9415(3) 0.31343(18) 0.0459(10) Uani 1 1 d . . . . .
H32 H 1.0293 0.9561 0.2736 0.055 Uiso 1 1 calc R . . . .
C33 C 1.2843(9) 0.9872(3) 0.3426(2) 0.0587(13) Uani 1 1 d . . . . .
H33 H 1.3562 1.0329 0.3219 0.070 Uiso 1 1 calc R . . . .
C34 C 1.3727(8) 0.9676(3) 0.4000(2) 0.0547(12) Uani 1 1 d . . . . .
H34 H 1.5046 0.9994 0.4189 0.066 Uiso 1 1 calc R . . . .
C35 C 1.2702(8) 0.9017(3) 0.4302(2) 0.0511(11) Uani 1 1 d . . . . .
H35 H 1.3312 0.8879 0.4702 0.061 Uiso 1 1 calc R . . . .
C36 C 1.0784(7) 0.8553(2) 0.40282(18) 0.0392(8) Uani 1 1 d . . . . .
H36 H 1.0073 0.8100 0.4242 0.047 Uiso 1 1 calc R . . . .
C41 C -0.0368(6) 0.2758(2) 0.27275(16) 0.0314(7) Uani 1 1 d . . . . .
C42 C -0.1677(7) 0.2687(2) 0.21740(17) 0.0391(8) Uani 1 1 d . . . . .
H42 H -0.1567 0.3125 0.1879 0.047 Uiso 1 1 calc R . . . .
C43 C -0.3153(10) 0.1975(3) 0.20498(19) 0.0549(12) Uani 1 1 d . . . . .
H43 H -0.4069 0.1934 0.1671 0.066 Uiso 1 1 calc R . . . .
C44 C -0.3310(12) 0.1327(3) 0.2467(2) 0.0698(17) Uani 1 1 d . . . . .
H44 H -0.4350 0.0847 0.2382 0.084 Uiso 1 1 calc R . . . .
C45 C -0.1941(11) 0.1384(3) 0.3010(2) 0.0633(14) Uani 1 1 d . . . . .
H45 H -0.1998 0.0930 0.3295 0.076 Uiso 1 1 calc R . . . .
C46 C -0.0487(9) 0.2090(3) 0.3144(2) 0.0516(11) Uani 1 1 d . . . . .
H46 H 0.0437 0.2123 0.3522 0.062 Uiso 1 1 calc R . . . .
C51 C 0.9952(6) 0.5909(2) 0.41623(15) 0.0258(6) Uani 1 1 d . . . . .
C52 C 1.2072(6) 0.6379(2) 0.40921(16) 0.0295(7) Uani 1 1 d . . . . .
H52 H 1.2573 0.6491 0.3700 0.035 Uiso 1 1 calc R . . . .
C53 C 1.3439(6) 0.6680(2) 0.45975(17) 0.0352(8) Uani 1 1 d . . . . .
H53 H 1.4887 0.6995 0.4549 0.042 Uiso 1 1 calc R . . . .
C54 C 1.2725(7) 0.6528(2) 0.51734(17) 0.0375(8) Uani 1 1 d . . . . .
H54 H 1.3657 0.6744 0.5518 0.045 Uiso 1 1 calc R . . . .
C55 C 1.0642(7) 0.6059(3) 0.52361(16) 0.0370(8) Uani 1 1 d . . . . .
H55 H 1.0154 0.5947 0.5629 0.044 Uiso 1 1 calc R . . . .
C56 C 0.9231(6) 0.5744(2) 0.47351(15) 0.0314(7) Uani 1 1 d . . . . .
H56 H 0.7797 0.5422 0.4786 0.038 Uiso 1 1 calc R . . . .
C1S C 0.1919(8) 0.3452(3) 0.4598(2) 0.0511(10) Uani 1 1 d . . . . .
H1SA H 0.2869 0.3295 0.4973 0.077 Uiso 1 1 calc GR . . . .
H1SB H 0.0373 0.3138 0.4571 0.077 Uiso 1 1 calc GR . . . .
H1SC H 0.1599 0.4074 0.4596 0.077 Uiso 1 1 calc GR . . . .
O1S O 0.3238(5) 0.3235(2) 0.40990(13) 0.0465(7) Uani 1 1 d . . . . .
H1S H 0.4470 0.3553 0.4096 0.070 Uiso 1 1 calc GR . . . .
N2 N -0.0908(5) 0.56541(19) 0.14847(11) 0.0273(6) Uani 1 1 d . . . . .
H2A H -0.2338 0.5686 0.1661 0.041 Uiso 1 1 calc GR . . . .
H2B H -0.0166 0.6178 0.1504 0.041 Uiso 1 1 calc GR . . . .
H2C H 0.0074 0.5257 0.1681 0.041 Uiso 1 1 calc GR . . . .
C62 C -0.1389(6) 0.5394(2) 0.08400(14) 0.0289(7) Uani 1 1 d . . . . .
H62 H 0.0212 0.5351 0.0660 0.035 Uiso 0.95 1 calc R . P A 1
C63 C -0.2623(5) 0.4529(2) 0.07714(14) 0.0261(6) Uani 1 1 d . . . . .
C64 C -0.4631(6) 0.4308(2) 0.10813(14) 0.0296(7) Uani 1 1 d . . . . .
H64 H -0.5173 0.4687 0.1378 0.036 Uiso 1 1 calc R . . . .
C65 C -0.5848(6) 0.3536(2) 0.09590(16) 0.0352(8) Uani 1 1 d . . . . .
H65 H -0.7213 0.3390 0.1174 0.042 Uiso 1 1 calc R . . . .
C66 C -0.5082(7) 0.2980(2) 0.05268(18) 0.0391(8) Uani 1 1 d . . . . .
H66 H -0.5936 0.2458 0.0439 0.047 Uiso 1 1 calc R . . . .
C67 C -0.3073(7) 0.3186(3) 0.02223(16) 0.0386(8) Uani 1 1 d . . . . .
H67 H -0.2530 0.2801 -0.0071 0.046 Uiso 1 1 calc R . . . .
C68 C -0.1840(6) 0.3956(2) 0.03456(15) 0.0327(7) Uani 1 1 d . . . . .
H68 H -0.0451 0.4092 0.0137 0.039 Uiso 1 1 calc R . . . .
O5 O -0.5334(5) 0.6177(2) 0.06636(13) 0.0472(7) Uani 1 1 d . . . B 1
H5 H -0.5333 0.6309 0.1030 0.071 Uiso 1 1 calc GR . . B 1
C61 C -0.2876(8) 0.6111(3) 0.05006(17) 0.0418(9) Uani 1 1 d . . . B 1
H61A H -0.2050 0.6670 0.0582 0.050 Uiso 1 1 calc R . . B 1
H61B H -0.2898 0.5999 0.0062 0.050 Uiso 1 1 calc R . . B 1
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
B1 0.0204(15) 0.0303(18) 0.0215(15) -0.0004(13) -0.0024(12) -0.0056(13)
C1 0.0228(14) 0.0351(17) 0.0219(14) 0.0017(12) -0.0005(11) -0.0053(13)
N1 0.0250(12) 0.0344(15) 0.0302(13) 0.0066(11) -0.0060(10) -0.0073(11)
O1 0.0269(11) 0.0350(13) 0.0366(12) 0.0035(10) -0.0074(10) -0.0068(9)
C2 0.0212(14) 0.0294(16) 0.0237(15) 0.0035(12) -0.0008(11) -0.0076(12)
O2 0.0273(10) 0.0297(11) 0.0226(10) -0.0004(9) -0.0038(8) -0.0057(9)
C3 0.0222(14) 0.0289(16) 0.0226(14) 0.0015(12) 0.0003(11) -0.0067(12)
O3 0.0266(10) 0.0266(11) 0.0210(10) 0.0022(8) -0.0031(8) -0.0071(9)
C4 0.0280(15) 0.0261(15) 0.0236(14) 0.0000(12) 0.0016(12) -0.0065(12)
N4 0.0277(12) 0.0274(13) 0.0263(13) -0.0007(11) -0.0019(10) -0.0060(11)
O4 0.0408(13) 0.0331(13) 0.0356(13) 0.0072(10) -0.0068(10) -0.0146(10)
C11 0.0178(12) 0.0244(15) 0.0267(15) -0.0001(12) -0.0013(11) -0.0004(11)
N11 0.0299(13) 0.0247(13) 0.0253(13) 0.0016(10) -0.0070(10) -0.0037(10)
O11 0.0306(11) 0.0288(11) 0.0247(11) -0.0004(9) -0.0024(8) -0.0064(9)
C12 0.0162(13) 0.0224(14) 0.0265(15) 0.0007(12) -0.0012(11) -0.0003(11)
O12 0.0182(9) 0.0219(10) 0.0277(10) 0.0021(8) -0.0026(8) -0.0025(8)
C13 0.0170(13) 0.0274(15) 0.0274(16) -0.0013(12) -0.0012(11) -0.0009(11)
O13 0.0175(9) 0.0318(11) 0.0252(10) -0.0004(9) 0.0005(8) -0.0044(8)
C14 0.0194(14) 0.0305(16) 0.0294(16) 0.0018(13) -0.0031(12) 0.0008(12)
N14 0.0222(12) 0.0283(13) 0.0246(12) 0.0004(10) -0.0022(10) -0.0015(10)
O14 0.0330(12) 0.0408(14) 0.0376(13) 0.0114(11) -0.0120(10) -0.0112(11)
C21 0.0274(15) 0.0380(18) 0.0215(14) 0.0060(13) -0.0004(12) -0.0018(13)
C22 0.0248(14) 0.0389(18) 0.0251(15) 0.0029(13) -0.0008(12) -0.0033(13)
C23 0.0275(17) 0.047(2) 0.0329(18) 0.0023(15) -0.0044(14) 0.0006(15)
C24 0.0382(19) 0.044(2) 0.048(2) 0.0072(17) -0.0040(16) 0.0066(16)
C25 0.043(2) 0.036(2) 0.055(2) 0.0088(17) -0.0069(17) -0.0037(16)
C26 0.0338(18) 0.0372(18) 0.0386(19) 0.0053(15) -0.0068(15) -0.0057(14)
C31 0.0258(15) 0.0311(16) 0.0344(17) -0.0124(13) 0.0014(13) -0.0022(13)
C32 0.045(2) 0.054(2) 0.0383(19) -0.0094(18) 0.0046(16) -0.0263(19)
C33 0.051(3) 0.062(3) 0.064(3) -0.019(2) 0.012(2) -0.033(2)
C34 0.036(2) 0.062(3) 0.065(3) -0.030(2) -0.0066(19) -0.0110(19)
C35 0.047(2) 0.049(2) 0.053(2) -0.021(2) -0.0207(19) 0.0009(19)
C36 0.0384(19) 0.0347(19) 0.042(2) -0.0080(15) -0.0101(16) 0.0021(15)
C41 0.0341(17) 0.0276(16) 0.0315(17) -0.0002(13) -0.0026(14) -0.0062(13)
C42 0.048(2) 0.0353(19) 0.0322(18) 0.0030(15) -0.0060(16) -0.0153(16)
C43 0.077(3) 0.050(2) 0.0335(19) 0.0020(18) -0.0194(19) -0.029(2)
C44 0.107(4) 0.054(3) 0.044(2) 0.007(2) -0.014(3) -0.051(3)
C45 0.092(4) 0.047(2) 0.047(2) 0.014(2) -0.015(2) -0.034(3)
C46 0.067(3) 0.043(2) 0.041(2) 0.0071(18) -0.0164(19) -0.020(2)
C51 0.0237(14) 0.0250(15) 0.0275(15) -0.0023(12) -0.0057(12) 0.0034(12)
C52 0.0250(14) 0.0290(16) 0.0342(17) -0.0044(13) 0.0005(12) -0.0035(12)
C53 0.0274(16) 0.0324(17) 0.044(2) -0.0085(15) -0.0055(14) 0.0000(13)
C54 0.0389(18) 0.0342(18) 0.0367(18) -0.0089(15) -0.0151(15) 0.0074(15)
C55 0.0411(19) 0.0429(19) 0.0259(16) -0.0027(15) -0.0040(14) 0.0047(16)
C56 0.0268(15) 0.0365(17) 0.0303(16) 0.0014(14) -0.0012(13) 0.0004(13)
C1S 0.042(2) 0.050(2) 0.059(3) 0.005(2) -0.0074(18) 0.0000(18)
O1S 0.0473(15) 0.0494(16) 0.0411(14) 0.0086(12) -0.0074(12) -0.0144(13)
N2 0.0253(12) 0.0340(14) 0.0219(12) 0.0005(11) -0.0022(10) -0.0105(11)
C62 0.0266(15) 0.0391(18) 0.0202(14) -0.0002(13) -0.0025(12) -0.0062(13)
C63 0.0225(14) 0.0331(17) 0.0213(14) 0.0006(12) -0.0073(11) 0.0010(12)
C64 0.0291(15) 0.0341(17) 0.0247(15) -0.0031(13) -0.0031(12) -0.0025(13)
C65 0.0316(17) 0.0397(19) 0.0332(17) 0.0004(14) -0.0041(14) -0.0082(14)
C66 0.045(2) 0.0327(18) 0.0376(19) -0.0028(15) -0.0128(15) -0.0073(15)
C67 0.047(2) 0.0372(19) 0.0307(17) -0.0081(15) -0.0048(15) 0.0079(16)
C68 0.0309(16) 0.0409(19) 0.0256(15) -0.0021(14) -0.0028(12) 0.0041(14)
O5 0.0467(15) 0.0566(18) 0.0361(14) -0.0097(13) -0.0109(11) 0.0151(13)
C61 0.053(2) 0.0367(19) 0.0324(18) 0.0023(15) -0.0157(16) -0.0041(17)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O2 1.477(4) . ?
B1 O3 1.474(4) . ?
B1 O12 1.467(4) . ?
B1 O13 1.469(4) . ?
C1 N1 1.341(5) . ?
C1 O1 1.230(4) . ?
C1 C2 1.535(4) . ?
N1 C21 1.414(4) . ?
C2 O2 1.410(4) . ?
C2 C3 1.561(4) . ?
C3 O3 1.399(4) . ?
C3 C4 1.521(4) . ?
C4 N4 1.336(4) . ?
C4 O4 1.234(4) . ?
N4 C31 1.414(4) . ?
C11 N11 1.347(4) . ?
C11 O11 1.224(4) . ?
C11 C12 1.534(4) . ?
N11 C41 1.412(4) . ?
C12 O12 1.404(4) . ?
C12 C13 1.569(4) . ?
C13 O13 1.401(4) . ?
C13 C14 1.540(4) . ?
C14 N14 1.341(4) . ?
C14 O14 1.224(4) . ?
N14 C51 1.422(4) . ?
C21 C22 1.401(5) . ?
C21 C26 1.383(5) . ?
C22 C23 1.385(5) . ?
C23 C24 1.377(6) . ?
C24 C25 1.395(6) . ?
C25 C26 1.383(6) . ?
C31 C32 1.385(6) . ?
C31 C36 1.389(5) . ?
C32 C33 1.401(6) . ?
C33 C34 1.364(8) . ?
C34 C35 1.369(8) . ?
C35 C36 1.382(5) . ?
C41 C42 1.382(5) . ?
C41 C46 1.394(5) . ?
C42 C43 1.387(5) . ?
C43 C44 1.376(6) . ?
C44 C45 1.375(7) . ?
C45 C46 1.377(6) . ?
C51 C52 1.397(5) . ?
C51 C56 1.387(5) . ?
C52 C53 1.385(5) . ?
C53 C54 1.388(6) . ?
C54 C55 1.377(6) . ?
C55 C56 1.397(5) . ?
C1S O1S 1.414(6) . ?
N2 C62 1.493(4) . ?
C62 C63 1.508(5) . ?
C62 C61 1.543(5) . ?
C63 C64 1.392(5) . ?
C63 C68 1.391(5) . ?
C64 C65 1.389(5) . ?
C65 C66 1.381(6) . ?
C66 C67 1.380(6) . ?
C67 C68 1.392(5) . ?
O5 C61 1.435(5) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 B1 O2 104.5(3) . . ?
O12 B1 O2 112.3(2) . . ?
O12 B1 O3 113.0(3) . . ?
O12 B1 O13 104.3(3) . . ?
O13 B1 O2 111.2(3) . . ?
O13 B1 O3 111.7(2) . . ?
N1 C1 C2 112.6(3) . . ?
O1 C1 N1 125.7(3) . . ?
O1 C1 C2 121.7(3) . . ?
C1 N1 C21 129.5(3) . . ?
C1 C2 C3 110.8(3) . . ?
O2 C2 C1 111.3(2) . . ?
O2 C2 C3 105.1(2) . . ?
C2 O2 B1 111.0(2) . . ?
O3 C3 C2 105.2(2) . . ?
O3 C3 C4 112.9(2) . . ?
C4 C3 C2 111.3(2) . . ?
C3 O3 B1 110.3(2) . . ?
N4 C4 C3 113.5(3) . . ?
O4 C4 C3 120.9(3) . . ?
O4 C4 N4 125.6(3) . . ?
C4 N4 C31 128.6(3) . . ?
N11 C11 C12 114.5(3) . . ?
O11 C11 N11 124.1(3) . . ?
O11 C11 C12 121.4(3) . . ?
C11 N11 C41 128.4(3) . . ?
C11 C12 C13 112.9(2) . . ?
O12 C12 C11 109.6(2) . . ?
O12 C12 C13 104.9(2) . . ?
C12 O12 B1 111.2(2) . . ?
O13 C13 C12 104.9(2) . . ?
O13 C13 C14 112.8(2) . . ?
C14 C13 C12 109.3(2) . . ?
C13 O13 B1 109.3(2) . . ?
N14 C14 C13 114.5(3) . . ?
O14 C14 C13 120.6(3) . . ?
O14 C14 N14 124.8(3) . . ?
C14 N14 C51 127.5(3) . . ?
C22 C21 N1 123.5(3) . . ?
C26 C21 N1 116.3(3) . . ?
C26 C21 C22 120.2(3) . . ?
C23 C22 C21 118.8(3) . . ?
C24 C23 C22 121.5(3) . . ?
C23 C24 C25 119.0(4) . . ?
C26 C25 C24 120.4(4) . . ?
C21 C26 C25 120.0(3) . . ?
C32 C31 N4 123.3(3) . . ?
C32 C31 C36 119.8(3) . . ?
C36 C31 N4 116.9(3) . . ?
C31 C32 C33 118.3(4) . . ?
C34 C33 C32 121.7(5) . . ?
C33 C34 C35 119.6(4) . . ?
C34 C35 C36 120.3(4) . . ?
C35 C36 C31 120.3(4) . . ?
C42 C41 N11 124.6(3) . . ?
C42 C41 C46 119.0(3) . . ?
C46 C41 N11 116.4(3) . . ?
C41 C42 C43 119.9(4) . . ?
C44 C43 C42 120.9(4) . . ?
C45 C44 C43 119.1(4) . . ?
C44 C45 C46 120.8(4) . . ?
C45 C46 C41 120.2(4) . . ?
C52 C51 N14 117.7(3) . . ?
C56 C51 N14 122.2(3) . . ?
C56 C51 C52 120.1(3) . . ?
C53 C52 C51 119.6(3) . . ?
C52 C53 C54 121.0(3) . . ?
C55 C54 C53 118.8(3) . . ?
C54 C55 C56 121.5(3) . . ?
C51 C56 C55 119.0(3) . . ?
N2 C62 C63 112.5(3) . . ?
N2 C62 C61 108.8(3) . . ?
C63 C62 C61 111.9(3) . . ?
C64 C63 C62 122.7(3) . . ?
C68 C63 C62 118.4(3) . . ?
C68 C63 C64 118.7(3) . . ?
C65 C64 C63 120.4(3) . . ?
C66 C65 C64 120.3(3) . . ?
C67 C66 C65 119.9(3) . . ?
C66 C67 C68 120.0(3) . . ?
C63 C68 C67 120.6(3) . . ?
O5 C61 C62 113.9(3) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O3 0.88 2.15 2.623(3) 113.1 .
N11 H11 O1S 0.88 1.96 2.830(4) 169.9 .
N14 H14 O12 0.88 2.52 3.048(3) 119.6 1_655
N14 H14 O13 0.88 2.17 2.642(3) 112.8 .
O1S H1S O14 0.84 1.88 2.695(4) 164.8 .
N2 H2A O13 0.91 2.13 2.868(3) 137.5 1_455
N2 H2B O1 0.91 2.00 2.863(4) 158.9 .
N2 H2C O11 0.91 1.84 2.720(4) 161.0 .
O5 H5 O2 0.84 1.99 2.822(4) 168.9 1_455
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C21 C22 -5.9(5) . . . . ?
C1 N1 C21 C26 176.8(4) . . . . ?
C1 C2 O2 B1 -128.8(3) . . . . ?
C1 C2 C3 O3 138.3(2) . . . . ?
C1 C2 C3 C4 -99.1(3) . . . . ?
N1 C1 C2 O2 -175.0(3) . . . . ?
N1 C1 C2 C3 68.5(3) . . . . ?
N1 C21 C22 C23 -176.7(3) . . . . ?
N1 C21 C26 C25 176.7(4) . . . . ?
O1 C1 N1 C21 -0.6(6) . . . . ?
O1 C1 C2 O2 6.3(4) . . . . ?
O1 C1 C2 C3 -110.3(3) . . . . ?
C2 C1 N1 C21 -179.3(3) . . . . ?
C2 C3 O3 B1 -20.6(3) . . . . ?
C2 C3 C4 N4 -134.2(3) . . . . ?
C2 C3 C4 O4 47.1(4) . . . . ?
O2 B1 O3 C3 15.5(3) . . . . ?
O2 B1 O12 C12 132.5(3) . . . . ?
O2 B1 O13 C13 -143.7(2) . . . . ?
O2 C2 C3 O3 18.0(3) . . . . ?
O2 C2 C3 C4 140.6(3) . . . . ?
C3 C2 O2 B1 -8.7(3) . . . . ?
C3 C4 N4 C31 -176.9(3) . . . . ?
O3 B1 O2 C2 -3.1(3) . . . . ?
O3 B1 O12 C12 -109.6(3) . . . . ?
O3 B1 O13 C13 99.9(3) . . . . ?
O3 C3 C4 N4 -16.1(4) . . . . ?
O3 C3 C4 O4 165.1(3) . . . . ?
C4 C3 O3 B1 -142.2(3) . . . . ?
C4 N4 C31 C32 -18.9(6) . . . . ?
C4 N4 C31 C36 163.1(3) . . . . ?
N4 C31 C32 C33 -176.9(4) . . . . ?
N4 C31 C36 C35 177.0(4) . . . . ?
O4 C4 N4 C31 1.8(6) . . . . ?
C11 N11 C41 C42 -6.2(6) . . . . ?
C11 N11 C41 C46 174.6(4) . . . . ?
C11 C12 O12 B1 -119.8(3) . . . . ?
C11 C12 C13 O13 103.8(3) . . . . ?
C11 C12 C13 C14 -135.0(3) . . . . ?
N11 C11 C12 O12 -147.5(3) . . . . ?
N11 C11 C12 C13 96.0(3) . . . . ?
N11 C41 C42 C43 -176.6(4) . . . . ?
N11 C41 C46 C45 177.5(5) . . . . ?
O11 C11 N11 C41 -6.9(5) . . . . ?
O11 C11 C12 O12 31.6(4) . . . . ?
O11 C11 C12 C13 -84.9(3) . . . . ?
C12 C11 N11 C41 172.2(3) . . . . ?
C12 C13 O13 B1 23.4(3) . . . . ?
C12 C13 C14 N14 -120.4(3) . . . . ?
C12 C13 C14 O14 59.8(4) . . . . ?
O12 B1 O2 C2 119.7(3) . . . . ?
O12 B1 O3 C3 -106.8(3) . . . . ?
O12 B1 O13 C13 -22.5(3) . . . . ?
O12 C12 C13 O13 -15.4(3) . . . . ?
O12 C12 C13 C14 105.8(3) . . . . ?
C13 C12 O12 B1 1.7(3) . . . . ?
C13 C14 N14 C51 179.8(3) . . . . ?
O13 B1 O2 C2 -123.8(3) . . . . ?
O13 B1 O3 C3 135.9(3) . . . . ?
O13 B1 O12 C12 12.0(3) . . . . ?
O13 C13 C14 N14 -4.1(4) . . . . ?
O13 C13 C14 O14 176.1(3) . . . . ?
C14 C13 O13 B1 -95.5(3) . . . . ?
C14 N14 C51 C52 154.8(3) . . . . ?
C14 N14 C51 C56 -26.4(5) . . . . ?
N14 C51 C52 C53 178.6(3) . . . . ?
N14 C51 C56 C55 -178.3(3) . . . . ?
O14 C14 N14 C51 -0.5(5) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C21 C26 C25 -0.7(6) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C23 C24 C25 C26 1.3(7) . . . . ?
C24 C25 C26 C21 -0.2(6) . . . . ?
C26 C21 C22 C23 0.5(5) . . . . ?
C31 C32 C33 C34 -0.5(8) . . . . ?
C32 C31 C36 C35 -1.1(6) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C33 C34 C35 C36 0.0(7) . . . . ?
C34 C35 C36 C31 0.5(6) . . . . ?
C36 C31 C32 C33 1.1(6) . . . . ?
C41 C42 C43 C44 -1.0(8) . . . . ?
C42 C41 C46 C45 -1.7(7) . . . . ?
C42 C43 C44 C45 -1.3(10) . . . . ?
C43 C44 C45 C46 2.1(10) . . . . ?
C44 C45 C46 C41 -0.6(9) . . . . ?
C46 C41 C42 C43 2.5(7) . . . . ?
C51 C52 C53 C54 -0.5(5) . . . . ?
C52 C51 C56 C55 0.5(5) . . . . ?
C52 C53 C54 C55 1.0(5) . . . . ?
C53 C54 C55 C56 -0.8(5) . . . . ?
C54 C55 C56 C51 0.1(5) . . . . ?
C56 C51 C52 C53 -0.2(5) . . . . ?
N2 C62 C63 C64 47.4(4) . . . . ?
N2 C62 C63 C68 -137.8(3) . . . . ?
N2 C62 C61 O5 -70.3(4) . . . . ?
C62 C63 C64 C65 173.7(3) . . . . ?
C62 C63 C68 C67 -173.6(3) . . . . ?
C63 C62 C61 O5 54.7(4) . . . . ?
C63 C64 C65 C66 -0.2(5) . . . . ?
C64 C63 C68 C67 1.4(5) . . . . ?
C64 C65 C66 C67 1.1(6) . . . . ?
C65 C66 C67 C68 -0.8(5) . . . . ?
C66 C67 C68 C63 -0.5(5) . . . . ?
C68 C63 C64 C65 -1.1(5) . . . . ?
C61 C62 C63 C64 -75.5(4) . . . . ?
C61 C62 C63 C68 99.3(4) . . . . ?
_shelx_res_file
;
TITL lawr434CuLT in P21 #4
REM reset to P21 #4
CELL 1.54184 5.51895 15.51453 22.22714 90 94.4499 90
ZERR 2 0.00007 0.0002 0.00029 0 0.0012 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H B N O
UNIT 82 87.9 2 10 20
EQIV $1 1+X,+Y,+Z
EQIV $2 -1+X,+Y,+Z
L.S. 10
PLAN 20
TEMP -173
HTAB N4 O3
HTAB N11 O1S
HTAB N14 O12_$1
HTAB N14 O13
HTAB O1S O14
HTAB N2 O13_$2
HTAB N2 O1
HTAB N2 O11
HTAB O5 O2_$2
BOND
CONF
fmap 2
acta 133
OMIT 0 135
OMIT -1 0 2
OMIT -2 2 4
OMIT 1 -6 5
OMIT -1 0 6
OMIT 1 -4 2
OMIT 0 3 8
OMIT -1 4 2
OMIT -4 7 5
OMIT -3 10 2
OMIT 1 6 5
OMIT 0 5 4
OMIT 0 -3 7
OMIT 1 5 1
OMIT 0 -5 4
OMIT -2 12 2
OMIT 1 -8 8
OMIT -2 2 7
OMIT 1 0 1
OMIT 4 3 9
OMIT -1 -2 1
OMIT -2 4 8
OMIT 1 -4 8
OMIT -2 -15 1
OMIT 0 -1 7
OMIT 2 0 1
OMIT 3 -7 6
OMIT -2 -2 4
OMIT -3 -12 3
OMIT 0 6 11
OMIT -3 0 8
OMIT -1 13 3
OMIT 1 -5 17
OMIT -3 -5 11
OMIT -2 3 4
OMIT 2 -12 2
OMIT 5 3 5
OMIT 2 -14 6
OMIT 1 4 8
OMIT 0 3 10
OMIT -1 1 14
OMIT -3 8 4
OMIT 1 9 8
OMIT 2 -9 3
OMIT -1 0 3
OMIT 0 0 3
OMIT 6 -2 3
OMIT 1 -17 1
OMIT -1 12 2
OMIT 2 5 3
OMIT -1 2 1
OMIT -1 13 4
OMIT -4 7 8
OMIT 2 6 2
OMIT 0 5 7
OMIT 1 17 3
OMIT -2 -2 7
OMIT 0 -1 9
OMIT 0 3 12
OMIT 0 -5 2
OMIT -3 -11 7
OMIT 3 -9 11
OMIT 1 -2 10
OMIT 0 -3 8
OMIT -1 2 5
OMIT 4 3 4
REM
REM
REM
WGHT 0.056100 0.197900
FVAR 5.99484
B1 3 0.449243 0.614102 0.250721 11.00000 0.02043 0.03028 =
0.02150 -0.00038 -0.00241 -0.00560
C1 1 0.212374 0.784771 0.156891 11.00000 0.02282 0.03512 =
0.02189 0.00172 -0.00048 -0.00533
N1 4 0.241734 0.870278 0.152373 11.00000 0.02496 0.03444 =
0.03018 0.00659 -0.00603 -0.00735
AFIX 43
H1 2 0.381940 0.890250 0.168054 11.00000 -1.20000
AFIX 0
O1 5 0.030325 0.744023 0.138481 11.00000 0.02685 0.03503 =
0.03656 0.00346 -0.00738 -0.00680
C2 1 0.433202 0.740302 0.189720 11.00000 0.02122 0.02939 =
0.02372 0.00350 -0.00080 -0.00762
AFIX 13
H2 2 0.584249 0.756540 0.170325 11.00000 -1.20000
AFIX 0
O2 5 0.405879 0.649909 0.189253 11.00000 0.02733 0.02971 =
0.02262 -0.00042 -0.00375 -0.00571
C3 1 0.458584 0.765751 0.257875 11.00000 0.02225 0.02893 =
0.02262 0.00151 0.00029 -0.00670
AFIX 13
H3 2 0.297902 0.786624 0.269934 11.00000 -1.20000
AFIX 0
O3 5 0.519473 0.689232 0.288781 11.00000 0.02664 0.02665 =
0.02101 0.00218 -0.00312 -0.00710
C4 1 0.646983 0.836416 0.270022 11.00000 0.02797 0.02609 =
0.02361 0.00004 0.00156 -0.00650
N4 4 0.800330 0.821346 0.318404 11.00000 0.02772 0.02741 =
0.02633 -0.00069 -0.00192 -0.00599
AFIX 43
H4 2 0.781405 0.771727 0.336641 11.00000 -1.20000
AFIX 0
O4 5 0.647495 0.900954 0.237545 11.00000 0.04084 0.03308 =
0.03560 0.00721 -0.00677 -0.01463
C11 1 0.165546 0.416567 0.258662 11.00000 0.01780 0.02438 =
0.02667 -0.00006 -0.00128 -0.00044
N11 4 0.108907 0.347250 0.291257 11.00000 0.02987 0.02471 =
0.02530 0.00163 -0.00704 -0.00373
AFIX 43
H11 2 0.170698 0.346392 0.328959 11.00000 -1.20000
AFIX 0
O11 5 0.113435 0.424178 0.204380 11.00000 0.03064 0.02884 =
0.02475 -0.00041 -0.00238 -0.00645
C12 1 0.300461 0.488001 0.295327 11.00000 0.01618 0.02245 =
0.02646 0.00068 -0.00123 -0.00025
AFIX 13
H12 2 0.257386 0.485660 0.338175 11.00000 -1.20000
AFIX 0
O12 5 0.235866 0.568630 0.270274 11.00000 0.01817 0.02192 =
0.02766 0.00207 -0.00263 -0.00253
C13 1 0.583528 0.482788 0.293157 11.00000 0.01703 0.02745 =
0.02739 -0.00130 -0.00122 -0.00093
AFIX 13
H13 2 0.629907 0.425492 0.276938 11.00000 -1.20000
AFIX 0
O13 5 0.641209 0.548335 0.253319 11.00000 0.01749 0.03175 =
0.02520 -0.00038 0.00055 -0.00445
C14 1 0.705841 0.495421 0.357192 11.00000 0.01943 0.03049 =
0.02942 0.00180 -0.00312 0.00077
N14 4 0.857565 0.562926 0.363091 11.00000 0.02216 0.02826 =
0.02464 0.00043 -0.00222 -0.00153
AFIX 43
H14 2 0.873811 0.593432 0.330270 11.00000 -1.20000
AFIX 0
O14 5 0.663124 0.445990 0.397988 11.00000 0.03300 0.04083 =
0.03761 0.01142 -0.01202 -0.01118
C21 1 0.080642 0.933062 0.126132 11.00000 0.02744 0.03801 =
0.02151 0.00601 -0.00037 -0.00176
C22 1 -0.141217 0.912894 0.094312 11.00000 0.02482 0.03889 =
0.02512 0.00290 -0.00077 -0.00328
AFIX 43
H22 2 -0.195628 0.854868 0.091051 11.00000 -1.20000
AFIX 0
C23 1 -0.279773 0.979034 0.067701 11.00000 0.02747 0.04748 =
0.03289 0.00231 -0.00438 0.00057
AFIX 43
H23 2 -0.431193 0.965860 0.046421 11.00000 -1.20000
AFIX 0
C24 1 -0.203135 1.063444 0.071372 11.00000 0.03816 0.04394 =
0.04755 0.00718 -0.00400 0.00664
AFIX 43
H24 2 -0.298455 1.107912 0.052026 11.00000 -1.20000
AFIX 0
C25 1 0.016444 1.082738 0.103900 11.00000 0.04331 0.03591 =
0.05477 0.00879 -0.00686 -0.00366
AFIX 43
H25 2 0.069481 1.140897 0.107448 11.00000 -1.20000
AFIX 0
C26 1 0.157492 1.017776 0.131023 11.00000 0.03376 0.03723 =
0.03856 0.00530 -0.00679 -0.00574
AFIX 43
H26 2 0.307129 1.031346 0.153008 11.00000 -1.20000
AFIX 0
C31 1 0.988959 0.874505 0.344203 11.00000 0.02584 0.03108 =
0.03436 -0.01236 0.00140 -0.00220
C32 1 1.090059 0.941508 0.313434 11.00000 0.04538 0.05418 =
0.03828 -0.00935 0.00457 -0.02632
AFIX 43
H32 2 1.029257 0.956128 0.273584 11.00000 -1.20000
AFIX 0
C33 1 1.284288 0.987164 0.342593 11.00000 0.05137 0.06225 =
0.06370 -0.01917 0.01177 -0.03283
AFIX 43
H33 2 1.356232 1.032941 0.321875 11.00000 -1.20000
AFIX 0
C34 1 1.372732 0.967556 0.399982 11.00000 0.03567 0.06156 =
0.06509 -0.02992 -0.00660 -0.01100
AFIX 43
H34 2 1.504635 0.999398 0.418852 11.00000 -1.20000
AFIX 0
C35 1 1.270218 0.901715 0.430203 11.00000 0.04698 0.04902 =
0.05337 -0.02079 -0.02075 0.00085
AFIX 43
H35 2 1.331191 0.887877 0.470180 11.00000 -1.20000
AFIX 0
C36 1 1.078387 0.855273 0.402816 11.00000 0.03843 0.03466 =
0.04250 -0.00795 -0.01014 0.00210
AFIX 43
H36 2 1.007320 0.809963 0.424185 11.00000 -1.20000
AFIX 0
C41 1 -0.036840 0.275762 0.272747 11.00000 0.03411 0.02765 =
0.03151 -0.00017 -0.00261 -0.00617
C42 1 -0.167735 0.268700 0.217397 11.00000 0.04829 0.03531 =
0.03219 0.00302 -0.00602 -0.01534
AFIX 43
H42 2 -0.156667 0.312528 0.187888 11.00000 -1.20000
AFIX 0
C43 1 -0.315339 0.197509 0.204983 11.00000 0.07710 0.05029 =
0.03348 0.00201 -0.01944 -0.02936
AFIX 43
H43 2 -0.406896 0.193447 0.167094 11.00000 -1.20000
AFIX 0
C44 1 -0.331018 0.132721 0.246749 11.00000 0.10735 0.05438 =
0.04446 0.00711 -0.01440 -0.05133
AFIX 43
H44 2 -0.435002 0.084735 0.238245 11.00000 -1.20000
AFIX 0
C45 1 -0.194094 0.138388 0.300972 11.00000 0.09228 0.04727 =
0.04704 0.01441 -0.01494 -0.03450
AFIX 43
H45 2 -0.199819 0.093007 0.329522 11.00000 -1.20000
AFIX 0
C46 1 -0.048735 0.209023 0.314425 11.00000 0.06747 0.04279 =
0.04138 0.00705 -0.01640 -0.01995
AFIX 43
H46 2 0.043738 0.212285 0.352227 11.00000 -1.20000
AFIX 0
C51 1 0.995249 0.590932 0.416231 11.00000 0.02372 0.02504 =
0.02746 -0.00229 -0.00572 0.00337
C52 1 1.207228 0.637868 0.409210 11.00000 0.02504 0.02896 =
0.03421 -0.00445 0.00053 -0.00346
AFIX 43
H52 2 1.257287 0.649052 0.370022 11.00000 -1.20000
AFIX 0
C53 1 1.343915 0.667986 0.459750 11.00000 0.02745 0.03237 =
0.04445 -0.00854 -0.00551 0.00003
AFIX 43
H53 2 1.488725 0.699504 0.454941 11.00000 -1.20000
AFIX 0
C54 1 1.272509 0.652814 0.517341 11.00000 0.03885 0.03422 =
0.03672 -0.00889 -0.01507 0.00737
AFIX 43
H54 2 1.365705 0.674417 0.551803 11.00000 -1.20000
AFIX 0
C55 1 1.064226 0.605903 0.523611 11.00000 0.04111 0.04288 =
0.02585 -0.00275 -0.00398 0.00467
AFIX 43
H55 2 1.015397 0.594680 0.562910 11.00000 -1.20000
AFIX 0
C56 1 0.923068 0.574434 0.473506 11.00000 0.02679 0.03654 =
0.03029 0.00142 -0.00121 0.00043
AFIX 43
H56 2 0.779723 0.542203 0.478585 11.00000 -1.20000
AFIX 0
C1S 1 0.191861 0.345219 0.459793 11.00000 0.04236 0.05000 =
0.05926 0.00520 -0.00737 0.00002
AFIX 137
H1SA 2 0.286857 0.329511 0.497271 11.00000 -1.50000
H1SB 2 0.037320 0.313821 0.457135 11.00000 -1.50000
H1SC 2 0.159922 0.407359 0.459556 11.00000 -1.50000
AFIX 0
O1S 5 0.323844 0.323528 0.409900 11.00000 0.04727 0.04940 =
0.04109 0.00857 -0.00739 -0.01444
AFIX 147
H1S 2 0.447043 0.355271 0.409597 11.00000 -1.50000
AFIX 0
N2 4 -0.090782 0.565407 0.148474 11.00000 0.02534 0.03399 =
0.02189 0.00050 -0.00223 -0.01048
AFIX 137
H2A 2 -0.233836 0.568570 0.166145 11.00000 -1.50000
H2B 2 -0.016581 0.617821 0.150441 11.00000 -1.50000
H2C 2 0.007398 0.525671 0.168147 11.00000 -1.50000
AFIX 0
C62 1 -0.138885 0.539424 0.084000 11.00000 0.02663 0.03910 =
0.02022 -0.00023 -0.00254 -0.00620
PART 1
AFIX 13
H62 2 0.021183 0.535071 0.065994 10.95000 -1.20000
AFIX 0
PART 0
C63 1 -0.262346 0.452896 0.077137 11.00000 0.02254 0.03314 =
0.02130 0.00060 -0.00731 0.00098
C64 1 -0.463139 0.430774 0.108131 11.00000 0.02910 0.03414 =
0.02475 -0.00311 -0.00311 -0.00254
AFIX 43
H64 2 -0.517307 0.468711 0.137840 11.00000 -1.20000
AFIX 0
C65 1 -0.584752 0.353621 0.095903 11.00000 0.03162 0.03966 =
0.03318 0.00040 -0.00415 -0.00817
AFIX 43
H65 2 -0.721266 0.338999 0.117368 11.00000 -1.20000
AFIX 0
C66 1 -0.508178 0.298042 0.052681 11.00000 0.04458 0.03265 =
0.03762 -0.00284 -0.01282 -0.00735
AFIX 43
H66 2 -0.593613 0.245814 0.043929 11.00000 -1.20000
AFIX 0
C67 1 -0.307257 0.318551 0.022233 11.00000 0.04667 0.03717 =
0.03072 -0.00814 -0.00480 0.00793
AFIX 43
H67 2 -0.253046 0.280069 -0.007139 11.00000 -1.20000
AFIX 0
C68 1 -0.184040 0.395615 0.034557 11.00000 0.03093 0.04092 =
0.02556 -0.00209 -0.00280 0.00407
AFIX 43
H68 2 -0.045141 0.409224 0.013690 11.00000 -1.20000
AFIX 0
PART 1
O5 5 -0.533354 0.617729 0.066362 11.00000 0.04671 0.05655 =
0.03613 -0.00966 -0.01090 0.01512
AFIX 147
H5 2 -0.533297 0.630948 0.103011 11.00000 -1.50000
AFIX 0
C61 1 -0.287562 0.611068 0.050057 11.00000 0.05329 0.03674 =
0.03243 0.00229 -0.01566 -0.00412
AFIX 23
H61A 2 -0.204952 0.666973 0.058201 11.00000 -1.20000
H61B 2 -0.289806 0.599943 0.006159 11.00000 -1.20000
AFIX 0
HKLF 4
REM lawr434CuLT in P21 #4
REM R1 = 0.0414 for 6351 Fo > 4sig(Fo) and 0.0434 for all 6701 data
REM 518 parameters refined using 1 restraints
END
WGHT 0.0557 0.2024
REM Highest difference peak 0.335, deepest hole -0.237, 1-sigma level 0.038
Q1 1 -0.0053 0.6534 0.0316 11.00000 0.05 0.33
Q2 1 0.1991 0.3736 0.4203 11.00000 0.05 0.28
Q3 1 -0.4412 0.6637 0.0539 11.00000 0.05 0.24
Q4 1 -0.3954 0.1892 0.3096 11.00000 0.05 0.21
Q5 1 -0.1442 0.5805 0.0399 11.00000 0.05 0.20
Q6 1 -0.2073 0.2400 0.3219 11.00000 0.05 0.18
Q7 1 0.2487 0.4543 0.2786 11.00000 0.05 0.16
Q8 1 -0.2232 0.4960 0.0808 11.00000 0.05 0.15
Q9 1 -0.0462 0.4855 0.2967 11.00000 0.05 0.14
Q10 1 0.9911 0.9991 0.3327 11.00000 0.05 0.14
Q11 1 0.4337 0.6266 0.1623 11.00000 0.05 0.14
Q12 1 0.2348 0.5375 0.3687 11.00000 0.05 0.13
Q13 1 0.4439 0.7570 0.2257 11.00000 0.05 0.13
Q14 1 0.2807 0.4586 0.3919 11.00000 0.05 0.13
Q15 1 0.2305 0.3517 0.2748 11.00000 0.05 0.13
Q16 1 0.4201 0.6398 0.2087 11.00000 0.05 0.13
Q17 1 1.1313 0.6145 0.4135 11.00000 0.05 0.13
Q18 1 -0.2783 0.8398 0.1211 11.00000 0.05 0.13
Q19 1 1.5196 0.7175 0.6173 11.00000 0.05 0.12
Q20 1 0.5395 0.6579 0.1911 11.00000 0.05 0.12
;
_shelx_res_checksum 20610
_olex2_submission_special_instructions 'No special instructions were received'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_gem57d_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 1844600'
_audit_update_record
;
2018-05-22 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date 2018-05-21
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelxl_version_number 2014-3
_chemical_name_common ?
_chemical_name_systematic
;
?
;
_chemical_formula_moiety '2(C16 H14 B0.5 N2 O4), 2(H2 N0.5)'
_chemical_formula_sum 'C32 H32 B N5 O8'
_chemical_formula_weight 625.43
_chemical_absolute_configuration ad
_chemical_melting_point ?
_chemical_oxdiff_formula 'C20 N2 O6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 5
_space_group_name_H-M_alt 'C 1 2 1'
_space_group_name_Hall 'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
_cell_length_a 30.9663(9)
_cell_length_b 13.3119(4)
_cell_length_c 7.0955(3)
_cell_angle_alpha 90
_cell_angle_beta 93.965(3)
_cell_angle_gamma 90
_cell_volume 2917.92(17)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 3690
_cell_measurement_temperature 100.01(10)
_cell_measurement_theta_max 75.0130
_cell_measurement_theta_min 5.3590
_shelx_estimated_absorpt_T_max 0.975
_shelx_estimated_absorpt_T_min 0.919
_exptl_absorpt_coefficient_mu 0.855
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.87260
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.424
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description needle
_exptl_crystal_F_000 1312
_exptl_crystal_size_max 0.1
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.03
_exptl_special_details
;
?
;
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_av_unetI/netI 0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max 38
_diffrn_reflns_limit_h_min -38
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_number 8914
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full 66.500
_diffrn_reflns_theta_max 75.735
_diffrn_reflns_theta_min 3.615
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 100.01(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w 57.00 140.00 1.00 45.00 -- 110.57 -77.00 60.00 83
2 \w -86.00 13.00 1.00 18.00 -- -40.20 19.00 90.00 99
3 \w -95.00 -2.00 1.00 18.00 -- -40.20 125.00 60.00 93
4 \w -100.00 -22.00 1.00 18.00 -- -40.20 -37.00-120.00 78
5 \w -122.00 6.00 1.00 18.00 -- -40.20 -19.00 30.00 128
6 \w 99.00 176.00 1.00 45.00 -- 110.57 61.00 30.00 77
7 \w 83.00 178.00 1.00 45.00 -- 110.57 45.00 90.00 95
8 \w 36.00 119.00 1.00 45.00 -- 110.57 -45.00 0.00 83
9 \w 33.00 115.00 1.00 45.00 -- 110.57-111.00 30.00 82
10 \w 77.00 178.00 1.00 45.00 -- 110.57 77.00 -90.00 101
11 \w 28.00 172.00 1.00 45.00 -- 110.57 -15.00 -90.00 144
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.0203673000
_diffrn_orient_matrix_UB_12 0.0271677000
_diffrn_orient_matrix_UB_13 0.1978124000
_diffrn_orient_matrix_UB_21 -0.0265454000
_diffrn_orient_matrix_UB_22 0.0979498000
_diffrn_orient_matrix_UB_23 -0.0034425000
_diffrn_orient_matrix_UB_31 -0.0369712000
_diffrn_orient_matrix_UB_32 -0.0552735000
_diffrn_orient_matrix_UB_33 0.0908602000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage 0.902
_reflns_Friedel_fraction_full 1.000
_reflns_Friedel_fraction_max 0.974
_reflns_number_gt 7836
_reflns_number_total 8914
_reflns_special_details
;
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max 0.229
_refine_diff_density_min -0.233
_refine_diff_density_rms 0.052
_refine_ls_abs_structure_details
;
Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack 0.09(16)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.043
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 422
_refine_ls_number_reflns 8914
_refine_ls_number_restraints 1
_refine_ls_R_factor_all 0.0485
_refine_ls_R_factor_gt 0.0425
_refine_ls_restrained_S_all 1.043
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1147
_refine_ls_wR_factor_ref 0.1170
_refine_special_details
;
Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
Scales: 0.4990(14)
0.5010(14)
2. Fixed Uiso
At 1.2 times of:
All C(H) groups, All N(H) groups
3.a Riding coordinates:
N2(H2A,H2B), N1(H1A,H1B)
3.b Ternary CH refined with riding coordinates:
C12(H12), C13(H13), C22(H22), C23(H23)
3.c Aromatic/amide H refined with riding coordinates:
N11(H11), N14(H14), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), N21(H21), N24(H24), C52(H52),
C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64),
C65(H65), C66(H66)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O 0.36365(9) 0.1295(2) 0.4231(5) 0.0227(6) Uani 1 1 d . . . . .
O12 O 0.47363(8) 0.2011(2) 0.3632(4) 0.0169(6) Uani 1 1 d . . . . .
O13 O 0.46859(8) 0.3274(2) 0.5891(4) 0.0161(6) Uani 1 1 d . . . . .
O14 O 0.40923(9) 0.4686(2) 0.4952(4) 0.0197(6) Uani 1 1 d . . . . .
N11 N 0.42825(11) 0.0440(3) 0.4587(5) 0.0181(7) Uani 1 1 d . . . . .
H11 H 0.4563 0.0554 0.4653 0.022 Uiso 1 1 calc R . . . .
N14 N 0.35379(11) 0.3540(3) 0.4767(6) 0.0221(8) Uani 1 1 d . . . . .
H14 H 0.3490 0.2889 0.4715 0.027 Uiso 1 1 calc R . . . .
C11 C 0.40332(12) 0.1245(3) 0.4201(6) 0.0177(8) Uani 1 1 d . . . . .
C12 C 0.42893(12) 0.2198(3) 0.3778(6) 0.0159(8) Uani 1 1 d . . . . .
H12 H 0.4163 0.2521 0.2593 0.019 Uiso 1 1 calc R . . . .
C13 C 0.42627(12) 0.2929(3) 0.5472(6) 0.0161(8) Uani 1 1 d . . . . .
H13 H 0.4163 0.2552 0.6582 0.019 Uiso 1 1 calc R . . . .
C14 C 0.39582(13) 0.3816(3) 0.5025(6) 0.0171(8) Uani 1 1 d . . . . .
C31 C 0.41612(13) -0.0573(3) 0.4906(6) 0.0178(8) Uani 1 1 d . . . . .
C32 C 0.44779(13) -0.1206(3) 0.5733(6) 0.0202(8) Uani 1 1 d . . . . .
H32 H 0.4752 -0.0942 0.6159 0.024 Uiso 1 1 calc R . . . .
C33 C 0.43942(14) -0.2224(3) 0.5937(6) 0.0235(9) Uani 1 1 d . . . . .
H33 H 0.4611 -0.2656 0.6500 0.028 Uiso 1 1 calc R . . . .
C34 C 0.39939(15) -0.2607(3) 0.5315(7) 0.0255(10) Uani 1 1 d . . . . .
H34 H 0.3936 -0.3304 0.5435 0.031 Uiso 1 1 calc R . . . .
C35 C 0.36777(14) -0.1972(3) 0.4520(6) 0.0241(9) Uani 1 1 d . . . . .
H35 H 0.3402 -0.2238 0.4118 0.029 Uiso 1 1 calc R . . . .
C36 C 0.37563(14) -0.0952(3) 0.4300(6) 0.0203(9) Uani 1 1 d . . . . .
H36 H 0.3538 -0.0522 0.3747 0.024 Uiso 1 1 calc R . . . .
C41 C 0.31645(13) 0.4157(3) 0.4571(6) 0.0216(9) Uani 1 1 d . . . . .
C42 C 0.31761(15) 0.5199(4) 0.4604(9) 0.0347(13) Uani 1 1 d . . . . .
H42 H 0.3446 0.5543 0.4685 0.042 Uiso 1 1 calc R . . . .
C43 C 0.27910(16) 0.5736(4) 0.4516(10) 0.0382(13) Uani 1 1 d . . . . .
H43 H 0.2800 0.6449 0.4553 0.046 Uiso 1 1 calc R . . . .
C44 C 0.23971(15) 0.5256(4) 0.4377(7) 0.0278(11) Uani 1 1 d . . . . .
H44 H 0.2136 0.5632 0.4337 0.033 Uiso 1 1 calc R . . . .
C45 C 0.23858(14) 0.4220(4) 0.4296(7) 0.0289(11) Uani 1 1 d . . . . .
H45 H 0.2115 0.3884 0.4171 0.035 Uiso 1 1 calc R . . . .
C46 C 0.27677(14) 0.3663(4) 0.4396(7) 0.0238(9) Uani 1 1 d . . . . .
H46 H 0.2757 0.2951 0.4345 0.029 Uiso 1 1 calc R . . . .
B1 B 0.5000 0.2647(5) 0.5000 0.0165(13) Uani 1 2 d S T P . .
O21 O 0.59001(9) 0.3568(2) 0.0286(5) 0.0192(6) Uani 1 1 d . . . . .
O22 O 0.53258(8) 0.4997(2) 0.1002(4) 0.0163(6) Uani 1 1 d . . . . .
O23 O 0.52478(8) 0.6253(2) -0.1288(4) 0.0168(6) Uani 1 1 d . . . . .
O24 O 0.63582(9) 0.6894(2) -0.0127(5) 0.0224(6) Uani 1 1 d . . . . .
N2 N 0.5000 0.3018(4) 0.0000 0.0179(10) Uani 1 2 d S T P . .
H2A H 0.4815 0.3435 -0.0181 0.43(14) Uiso 1 1 d R . . . .
H2B H 0.5013 0.2655 -0.1050 0.12(4) Uiso 1 1 d R . . . .
N21 N 0.64608(11) 0.4688(3) 0.0366(6) 0.0212(8) Uani 1 1 d . . . . .
H21 H 0.6512 0.5338 0.0338 0.025 Uiso 1 1 calc R . . . .
N24 N 0.57425(10) 0.7843(3) -0.0591(5) 0.0174(7) Uani 1 1 d . . . . .
H24 H 0.5468 0.7787 -0.0996 0.021 Uiso 1 1 calc R . . . .
C21 C 0.60416(13) 0.4423(3) 0.0420(6) 0.0179(8) Uani 1 1 d . . . . .
C22 C 0.57465(12) 0.5326(3) 0.0733(6) 0.0161(8) Uani 1 1 d . . . . .
H22 H 0.5862 0.5708 0.1871 0.019 Uiso 1 1 calc R . . . .
C23 C 0.56967(11) 0.6050(3) -0.1002(6) 0.0162(8) Uani 1 1 d . . . . .
H23 H 0.5801 0.5711 -0.2143 0.019 Uiso 1 1 calc R . . . .
C24 C 0.59693(12) 0.6983(3) -0.0536(6) 0.0173(8) Uani 1 1 d . . . . .
C51 C 0.68302(13) 0.4057(3) 0.0347(6) 0.0219(9) Uani 1 1 d . . . . .
C52 C 0.68080(14) 0.3028(4) 0.0029(8) 0.0273(10) Uani 1 1 d . . . . .
H52 H 0.6536 0.2711 -0.0247 0.033 Uiso 1 1 calc R . . . .
C53 C 0.71884(16) 0.2466(4) 0.0119(9) 0.0340(12) Uani 1 1 d . . . . .
H53 H 0.7173 0.1761 -0.0085 0.041 Uiso 1 1 calc R . . . .
C54 C 0.75854(15) 0.2913(4) 0.0497(8) 0.0333(12) Uani 1 1 d . . . . .
H54 H 0.7843 0.2523 0.0561 0.040 Uiso 1 1 calc R . . . .
C55 C 0.76041(15) 0.3949(5) 0.0785(7) 0.0299(11) Uani 1 1 d . . . . .
H55 H 0.7877 0.4268 0.1033 0.036 Uiso 1 1 calc R . . . .
C56 C 0.72308(14) 0.4514(4) 0.0712(7) 0.0253(10) Uani 1 1 d . . . . .
H56 H 0.7247 0.5219 0.0912 0.030 Uiso 1 1 calc R . . . .
C61 C 0.58793(14) 0.8825(3) -0.0096(6) 0.0190(8) Uani 1 1 d . . . . .
C62 C 0.55737(14) 0.9585(3) -0.0365(7) 0.0233(9) Uani 1 1 d . . . . .
H62 H 0.5292 0.9433 -0.0906 0.028 Uiso 1 1 calc R . . . .
C63 C 0.56780(16) 1.0570(3) 0.0153(7) 0.0293(10) Uani 1 1 d . . . . .
H63 H 0.5466 1.1084 -0.0007 0.035 Uiso 1 1 calc R . . . .
C64 C 0.60905(16) 1.0797(4) 0.0901(7) 0.0281(10) Uani 1 1 d . . . . .
H64 H 0.6163 1.1468 0.1255 0.034 Uiso 1 1 calc R . . . .
C65 C 0.63947(15) 1.0047(4) 0.1129(7) 0.0273(10) Uani 1 1 d . . . . .
H65 H 0.6679 1.0210 0.1623 0.033 Uiso 1 1 calc R . . . .
C66 C 0.62958(14) 0.9050(3) 0.0653(6) 0.0206(9) Uani 1 1 d . . . . .
H66 H 0.6508 0.8538 0.0835 0.025 Uiso 1 1 calc R . . . .
B2 B 0.5000 0.5624(5) 0.0000 0.0159(13) Uani 1 2 d S T P . .
N1 N 0.5000 0.5283(4) 0.5000 0.0173(10) Uani 1 2 d S T P . .
H1A H 0.5186 0.4922 0.4741 0.039(17) Uiso 1 1 d R . . . .
H1B H 0.4984 0.5628 0.3803 0.05(2) Uiso 1 1 d 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
O11 0.0158(13) 0.0202(15) 0.0324(17) 0.0009(13) 0.0030(11) -0.0011(12)
O12 0.0150(12) 0.0154(13) 0.0206(15) -0.0027(12) 0.0025(11) -0.0013(10)
O13 0.0154(12) 0.0143(13) 0.0184(14) -0.0025(11) -0.0009(11) -0.0010(10)
O14 0.0187(14) 0.0149(14) 0.0255(16) 0.0000(12) 0.0010(11) 0.0011(12)
N11 0.0159(15) 0.0143(17) 0.0242(18) 0.0009(14) 0.0018(13) -0.0037(13)
N14 0.0162(17) 0.0137(18) 0.036(2) -0.0006(15) 0.0006(14) 0.0003(14)
C11 0.0179(18) 0.0157(19) 0.019(2) -0.0021(16) 0.0007(14) -0.0008(16)
C12 0.0143(17) 0.014(2) 0.0198(19) 0.0007(15) 0.0014(14) -0.0020(13)
C13 0.0122(17) 0.018(2) 0.018(2) 0.0005(16) 0.0017(14) -0.0017(15)
C14 0.0146(18) 0.017(2) 0.020(2) -0.0001(16) 0.0034(14) 0.0007(15)
C31 0.021(2) 0.013(2) 0.020(2) -0.0008(16) 0.0061(15) -0.0016(15)
C32 0.0188(19) 0.021(2) 0.022(2) -0.0004(17) 0.0034(15) -0.0006(15)
C33 0.030(2) 0.021(2) 0.020(2) 0.0040(18) 0.0037(17) 0.0031(17)
C34 0.036(2) 0.014(2) 0.026(2) -0.0019(17) 0.0076(19) -0.0043(17)
C35 0.026(2) 0.022(2) 0.025(2) -0.0047(18) 0.0046(17) -0.0080(17)
C36 0.022(2) 0.019(2) 0.0199(19) -0.0020(17) 0.0014(16) 0.0014(16)
C41 0.015(2) 0.023(3) 0.027(2) 0.0008(18) 0.0006(16) 0.0020(16)
C42 0.019(2) 0.024(3) 0.060(4) -0.002(2) 0.000(2) 0.0003(18)
C43 0.025(2) 0.024(2) 0.065(4) -0.004(2) -0.005(2) 0.006(2)
C44 0.019(2) 0.031(3) 0.033(3) -0.003(2) -0.0017(18) 0.0067(17)
C45 0.017(2) 0.036(3) 0.035(3) -0.002(2) 0.0046(18) -0.0013(19)
C46 0.020(2) 0.021(2) 0.030(2) 0.0000(18) 0.0032(17) -0.0027(17)
B1 0.018(3) 0.010(3) 0.021(3) 0.000 0.000(2) 0.000
O21 0.0165(14) 0.0153(15) 0.0261(16) -0.0014(12) 0.0031(11) -0.0020(11)
O22 0.0131(12) 0.0148(13) 0.0213(15) 0.0037(11) 0.0036(11) -0.0002(10)
O23 0.0144(12) 0.0163(13) 0.0196(14) 0.0028(12) 0.0008(10) -0.0007(11)
O24 0.0166(14) 0.0153(15) 0.0350(18) 0.0013(13) 0.0010(12) -0.0031(11)
N2 0.019(2) 0.015(3) 0.020(3) 0.000 0.0001(18) 0.000
N21 0.0154(17) 0.0169(18) 0.032(2) 0.0026(16) 0.0033(13) -0.0009(14)
N24 0.0137(15) 0.0154(17) 0.0228(18) 0.0013(14) -0.0007(13) -0.0017(13)
C21 0.0176(19) 0.020(2) 0.0166(19) 0.0019(16) 0.0017(14) 0.0010(16)
C22 0.0144(17) 0.017(2) 0.0168(19) -0.0003(16) 0.0003(14) -0.0013(14)
C23 0.0131(17) 0.017(2) 0.0183(19) 0.0033(16) 0.0016(14) 0.0005(14)
C24 0.0174(18) 0.0167(19) 0.0184(19) -0.0005(17) 0.0045(14) -0.0028(15)
C51 0.016(2) 0.025(2) 0.026(2) 0.0075(18) 0.0051(16) 0.0036(16)
C52 0.019(2) 0.022(2) 0.041(3) 0.008(2) 0.0063(18) 0.0022(17)
C53 0.028(2) 0.025(3) 0.050(3) 0.008(2) 0.015(2) 0.009(2)
C54 0.023(2) 0.043(3) 0.034(3) 0.012(2) 0.0084(19) 0.016(2)
C55 0.016(2) 0.050(3) 0.025(2) 0.002(2) 0.0024(16) 0.0015(19)
C56 0.020(2) 0.030(3) 0.026(2) 0.0019(19) 0.0036(16) 0.0005(19)
C61 0.024(2) 0.015(2) 0.0188(19) -0.0006(16) 0.0030(16) -0.0027(16)
C62 0.0239(19) 0.020(2) 0.026(2) 0.0031(18) 0.0022(17) 0.0026(17)
C63 0.041(3) 0.022(2) 0.025(2) 0.0028(19) 0.004(2) 0.0066(19)
C64 0.043(3) 0.018(2) 0.025(3) -0.0024(18) 0.010(2) -0.0045(18)
C65 0.029(2) 0.025(2) 0.028(2) -0.0027(19) 0.0045(19) -0.0091(18)
C66 0.020(2) 0.016(2) 0.025(2) -0.0013(17) 0.0035(16) -0.0031(15)
B2 0.014(3) 0.015(3) 0.019(3) 0.000 0.004(2) 0.000
N1 0.017(2) 0.014(3) 0.021(3) 0.000 0.0011(19) 0.000
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O11 C11 1.232(5) . ?
O12 C12 1.417(4) . ?
O12 B1 1.489(4) . ?
O13 C13 1.401(4) . ?
O13 B1 1.459(5) . ?
O14 C14 1.232(5) . ?
N11 C11 1.338(5) . ?
N11 C31 1.422(5) . ?
N14 C14 1.353(5) . ?
N14 C41 1.417(5) . ?
C11 C12 1.536(5) . ?
C12 C13 1.553(6) . ?
C13 C14 1.531(5) . ?
C31 C32 1.392(6) . ?
C31 C36 1.392(6) . ?
C32 C33 1.389(6) . ?
C33 C34 1.384(7) . ?
C34 C35 1.384(7) . ?
C35 C36 1.390(6) . ?
C41 C42 1.388(7) . ?
C41 C46 1.391(6) . ?
C42 C43 1.388(7) . ?
C43 C44 1.374(7) . ?
C44 C45 1.380(7) . ?
C45 C46 1.393(6) . ?
B1 O12 1.489(4) 2_656 ?
B1 O13 1.459(5) 2_656 ?
O21 C21 1.221(5) . ?
O22 C22 1.400(5) . ?
O22 B2 1.456(5) . ?
O23 C23 1.417(4) . ?
O23 B2 1.490(5) . ?
O24 C24 1.225(5) . ?
N21 C21 1.348(5) . ?
N21 C51 1.420(5) . ?
N24 C24 1.343(5) . ?
N24 C61 1.411(5) . ?
C21 C22 1.535(6) . ?
C22 C23 1.563(5) . ?
C23 C24 1.525(5) . ?
C51 C52 1.389(7) . ?
C51 C56 1.389(6) . ?
C52 C53 1.393(6) . ?
C53 C54 1.375(8) . ?
C54 C55 1.395(8) . ?
C55 C56 1.376(7) . ?
C61 C62 1.389(6) . ?
C61 C66 1.393(6) . ?
C62 C63 1.393(7) . ?
C63 C64 1.383(7) . ?
C64 C65 1.375(7) . ?
C65 C66 1.398(6) . ?
B2 O22 1.456(5) 2_655 ?
B2 O23 1.490(5) 2_655 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 O12 B1 110.3(3) . . ?
C13 O13 B1 111.2(3) . . ?
C11 N11 C31 129.6(3) . . ?
C14 N14 C41 128.8(4) . . ?
O11 C11 N11 127.0(4) . . ?
O11 C11 C12 119.2(4) . . ?
N11 C11 C12 113.7(3) . . ?
O12 C12 C11 112.9(3) . . ?
O12 C12 C13 105.7(3) . . ?
C11 C12 C13 108.1(3) . . ?
O13 C13 C12 105.7(3) . . ?
O13 C13 C14 110.1(3) . . ?
C14 C13 C12 112.8(3) . . ?
O14 C14 N14 125.0(4) . . ?
O14 C14 C13 122.0(4) . . ?
N14 C14 C13 113.0(4) . . ?
C32 C31 N11 117.1(4) . . ?
C36 C31 N11 122.5(4) . . ?
C36 C31 C32 120.2(4) . . ?
C33 C32 C31 120.3(4) . . ?
C34 C33 C32 119.7(4) . . ?
C33 C34 C35 119.9(4) . . ?
C34 C35 C36 121.2(4) . . ?
C35 C36 C31 118.7(4) . . ?
C42 C41 N14 123.9(4) . . ?
C42 C41 C46 119.7(4) . . ?
C46 C41 N14 116.4(4) . . ?
C43 C42 C41 119.5(5) . . ?
C44 C43 C42 121.3(5) . . ?
C43 C44 C45 119.1(5) . . ?
C44 C45 C46 120.7(4) . . ?
C41 C46 C45 119.6(4) . . ?
O12 B1 O12 110.6(5) 2_656 . ?
O13 B1 O12 104.85(14) 2_656 2_656 ?
O13 B1 O12 113.27(15) 2_656 . ?
O13 B1 O12 104.85(14) . . ?
O13 B1 O12 113.27(15) . 2_656 ?
O13 B1 O13 110.2(5) 2_656 . ?
C22 O22 B2 112.0(3) . . ?
C23 O23 B2 110.3(3) . . ?
C21 N21 C51 128.6(4) . . ?
C24 N24 C61 129.4(3) . . ?
O21 C21 N21 125.6(4) . . ?
O21 C21 C22 121.8(4) . . ?
N21 C21 C22 112.6(4) . . ?
O22 C22 C21 110.2(3) . . ?
O22 C22 C23 105.0(3) . . ?
C21 C22 C23 113.4(3) . . ?
O23 C23 C22 105.8(3) . . ?
O23 C23 C24 113.5(3) . . ?
C24 C23 C22 108.0(3) . . ?
O24 C24 N24 126.4(4) . . ?
O24 C24 C23 119.5(4) . . ?
N24 C24 C23 114.1(3) . . ?
C52 C51 N21 123.6(4) . . ?
C56 C51 N21 116.7(4) . . ?
C56 C51 C52 119.7(4) . . ?
C51 C52 C53 119.3(4) . . ?
C54 C53 C52 121.2(5) . . ?
C53 C54 C55 118.9(4) . . ?
C56 C55 C54 120.5(5) . . ?
C55 C56 C51 120.3(5) . . ?
C62 C61 N24 116.8(4) . . ?
C62 C61 C66 120.0(4) . . ?
C66 C61 N24 123.2(4) . . ?
C61 C62 C63 120.4(4) . . ?
C64 C63 C62 119.9(4) . . ?
C65 C64 C63 119.6(4) . . ?
C64 C65 C66 121.6(4) . . ?
C61 C66 C65 118.5(4) . . ?
O22 B2 O22 110.1(5) 2_655 . ?
O22 B2 O23 104.62(14) 2_655 2_655 ?
O22 B2 O23 113.00(16) . 2_655 ?
O22 B2 O23 113.00(16) 2_655 . ?
O22 B2 O23 104.62(14) . . ?
O23 B2 O23 111.7(5) 2_655 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11 H11 O12 0.88 2.15 2.634(4) 114.0 .
N14 H14 O11 0.88 2.20 3.031(5) 156.9 .
N2 H2A O21 0.80 2.22 2.875(3) 139.5 2_655
N2 H2A O22 0.80 2.20 2.893(6) 145.6 2_655
N2 H2B O12 0.89 2.21 3.065(4) 160.3 2_655
N2 H2B O13 0.89 2.47 3.028(3) 121.0 1_554
N21 H21 O24 0.88 2.15 2.972(5) 156.0 .
N24 H24 O23 0.88 2.16 2.640(4) 113.9 .
N1 H1A O13 0.78 2.28 2.929(5) 141.2 2_656
N1 H1A O14 0.78 2.25 2.919(3) 143.7 2_656
N1 H1B O22 0.96 2.46 3.099(3) 123.3 .
N1 H1B O23 0.96 2.05 2.985(4) 162.3 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 C11 C12 O12 -175.0(4) . . . . ?
O11 C11 C12 C13 68.5(5) . . . . ?
O12 C12 C13 O13 12.6(4) . . . . ?
O12 C12 C13 C14 133.1(3) . . . . ?
O13 C13 C14 O14 4.2(6) . . . . ?
O13 C13 C14 N14 -174.6(4) . . . . ?
N11 C11 C12 O12 7.9(5) . . . . ?
N11 C11 C12 C13 -108.7(4) . . . . ?
N11 C31 C32 C33 -174.4(4) . . . . ?
N11 C31 C36 C35 174.3(4) . . . . ?
N14 C41 C42 C43 -176.1(5) . . . . ?
N14 C41 C46 C45 176.7(4) . . . . ?
C11 N11 C31 C32 -164.5(4) . . . . ?
C11 N11 C31 C36 20.4(7) . . . . ?
C11 C12 C13 O13 133.8(3) . . . . ?
C11 C12 C13 C14 -105.8(4) . . . . ?
C12 O12 B1 O12 118.9(3) . . . 2_656 ?
C12 O12 B1 O13 -123.7(3) . . . 2_656 ?
C12 O12 B1 O13 -3.5(4) . . . . ?
C12 C13 C14 O14 -113.7(4) . . . . ?
C12 C13 C14 N14 67.5(4) . . . . ?
C13 O13 B1 O12 12.2(4) . . . . ?
C13 O13 B1 O12 -108.4(4) . . . 2_656 ?
C13 O13 B1 O13 134.4(3) . . . 2_656 ?
C14 N14 C41 C42 0.5(8) . . . . ?
C14 N14 C41 C46 -177.5(5) . . . . ?
C31 N11 C11 O11 8.1(8) . . . . ?
C31 N11 C11 C12 -174.9(4) . . . . ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C32 C31 C36 C35 -0.6(6) . . . . ?
C32 C33 C34 C35 -0.9(7) . . . . ?
C33 C34 C35 C36 1.1(7) . . . . ?
C34 C35 C36 C31 -0.3(7) . . . . ?
C36 C31 C32 C33 0.8(7) . . . . ?
C41 N14 C14 O14 -7.4(8) . . . . ?
C41 N14 C14 C13 171.3(4) . . . . ?
C41 C42 C43 C44 -0.7(10) . . . . ?
C42 C41 C46 C45 -1.4(7) . . . . ?
C42 C43 C44 C45 -0.9(9) . . . . ?
C43 C44 C45 C46 1.4(8) . . . . ?
C44 C45 C46 C41 -0.3(7) . . . . ?
C46 C41 C42 C43 1.9(8) . . . . ?
B1 O12 C12 C11 -123.3(4) . . . . ?
B1 O12 C12 C13 -5.4(4) . . . . ?
B1 O13 C13 C12 -15.4(4) . . . . ?
B1 O13 C13 C14 -137.6(3) . . . . ?
O21 C21 C22 O22 5.5(6) . . . . ?
O21 C21 C22 C23 -111.8(4) . . . . ?
O22 C22 C23 O23 13.3(4) . . . . ?
O22 C22 C23 C24 135.1(3) . . . . ?
O23 C23 C24 O24 174.8(4) . . . . ?
O23 C23 C24 N24 -3.9(5) . . . . ?
N21 C21 C22 O22 -173.0(3) . . . . ?
N21 C21 C22 C23 69.8(5) . . . . ?
N21 C51 C52 C53 -177.3(5) . . . . ?
N21 C51 C56 C55 177.8(4) . . . . ?
N24 C61 C62 C63 177.6(4) . . . . ?
N24 C61 C66 C65 -178.8(4) . . . . ?
C21 N21 C51 C52 12.6(7) . . . . ?
C21 N21 C51 C56 -166.0(5) . . . . ?
C21 C22 C23 O23 133.5(3) . . . . ?
C21 C22 C23 C24 -104.6(4) . . . . ?
C22 O22 B2 O22 133.9(3) . . . 2_655 ?
C22 O22 B2 O23 12.2(4) . . . . ?
C22 O22 B2 O23 -109.6(4) . . . 2_655 ?
C22 C23 C24 O24 57.9(5) . . . . ?
C22 C23 C24 N24 -120.9(4) . . . . ?
C23 O23 B2 O22 -122.6(3) . . . 2_655 ?
C23 O23 B2 O22 -2.9(4) . . . . ?
C23 O23 B2 O23 119.7(3) . . . 2_655 ?
C24 N24 C61 C62 177.7(4) . . . . ?
C24 N24 C61 C66 -3.1(7) . . . . ?
C51 N21 C21 O21 -7.3(7) . . . . ?
C51 N21 C21 C22 171.1(4) . . . . ?
C51 C52 C53 C54 -0.7(8) . . . . ?
C52 C51 C56 C55 -0.9(7) . . . . ?
C52 C53 C54 C55 -0.3(8) . . . . ?
C53 C54 C55 C56 0.7(8) . . . . ?
C54 C55 C56 C51 -0.1(7) . . . . ?
C56 C51 C52 C53 1.3(8) . . . . ?
C61 N24 C24 O24 -4.4(7) . . . . ?
C61 N24 C24 C23 174.2(4) . . . . ?
C61 C62 C63 C64 1.4(7) . . . . ?
C62 C61 C66 C65 0.4(7) . . . . ?
C62 C63 C64 C65 -0.1(7) . . . . ?
C63 C64 C65 C66 -1.1(7) . . . . ?
C64 C65 C66 C61 0.9(7) . . . . ?
C66 C61 C62 C63 -1.6(7) . . . . ?
B2 O22 C22 C21 -138.1(3) . . . . ?
B2 O22 C22 C23 -15.8(4) . . . . ?
B2 O23 C23 C22 -6.2(4) . . . . ?
B2 O23 C23 C24 -124.4(4) . . . . ?
_shelx_res_file
;
TITL gem57d in C2 #5
REM Best SHELXD solution FINAL CC 78.02
REM Fragments: 22 21 1 1
REM reset to C2 #5
CELL 1.54184 30.966279 13.311872 7.095541 90 93.9648 90
ZERR 4 0.000909 0.000428 0.000288 0 0.0032 0
LATT -7
SYMM -X,+Y,-Z
SFAC C H B N O
UNIT 128 128 4 20 32
EQIV $1 1-X,+Y,-Z
EQIV $2 +X,+Y,-1+Z
EQIV $3 1-X,+Y,1-Z
L.S. 10 0 0
PLAN 20
SIZE 0.1 0.05 0.03
TEMP -173
HTAB N11 O12
HTAB N14 O11
HTAB N2 O21_$1
HTAB N2 O22_$1
HTAB N2 O12_$1
HTAB N2 O13_$2
HTAB N21 O24
HTAB N24 O23
HTAB N1 O13_$3
HTAB N1 O14_$3
HTAB N1 O22
HTAB N1 O23_$1
CONF
fmap 2 53
acta 133
REM
REM
REM
WGHT 0.075100
BASF 0.50099
FVAR 2.22602
O11 5 0.363654 0.129488 0.423118 11.00000 0.01576 0.02022 =
0.03243 0.00088 0.00299 -0.00110
O12 5 0.473632 0.201054 0.363212 11.00000 0.01498 0.01537 =
0.02064 -0.00267 0.00246 -0.00127
O13 5 0.468588 0.327422 0.589128 11.00000 0.01536 0.01429 =
0.01843 -0.00255 -0.00086 -0.00098
O14 5 0.409229 0.468581 0.495156 11.00000 0.01866 0.01491 =
0.02555 -0.00004 0.00096 0.00112
N11 4 0.428249 0.044017 0.458727 11.00000 0.01594 0.01427 =
0.02419 0.00092 0.00175 -0.00365
AFIX 43
H11 2 0.456304 0.055437 0.465349 11.00000 -1.20000
AFIX 0
N14 4 0.353790 0.353977 0.476750 11.00000 0.01617 0.01373 =
0.03625 -0.00058 0.00059 0.00029
AFIX 43
H14 2 0.348976 0.288853 0.471472 11.00000 -1.20000
AFIX 0
C11 1 0.403323 0.124507 0.420150 11.00000 0.01789 0.01574 =
0.01945 -0.00210 0.00074 -0.00078
C12 1 0.428934 0.219758 0.377825 11.00000 0.01429 0.01374 =
0.01983 0.00070 0.00143 -0.00202
AFIX 13
H12 2 0.416280 0.252095 0.259349 11.00000 -1.20000
AFIX 0
C13 1 0.426267 0.292859 0.547182 11.00000 0.01221 0.01807 =
0.01819 0.00055 0.00167 -0.00171
AFIX 13
H13 2 0.416333 0.255212 0.658215 11.00000 -1.20000
AFIX 0
C14 1 0.395823 0.381589 0.502485 11.00000 0.01458 0.01713 =
0.02001 -0.00012 0.00341 0.00074
C31 1 0.416115 -0.057252 0.490609 11.00000 0.02065 0.01288 =
0.02039 -0.00080 0.00611 -0.00161
C32 1 0.447789 -0.120642 0.573285 11.00000 0.01880 0.02050 =
0.02159 -0.00045 0.00337 -0.00059
AFIX 43
H32 2 0.475235 -0.094167 0.615929 11.00000 -1.20000
AFIX 0
C33 1 0.439421 -0.222425 0.593660 11.00000 0.03039 0.02058 =
0.01989 0.00398 0.00375 0.00315
AFIX 43
H33 2 0.461079 -0.265587 0.649972 11.00000 -1.20000
AFIX 0
C34 1 0.399389 -0.260652 0.531543 11.00000 0.03621 0.01450 =
0.02648 -0.00194 0.00761 -0.00432
AFIX 43
H34 2 0.393623 -0.330372 0.543467 11.00000 -1.20000
AFIX 0
C35 1 0.367769 -0.197194 0.452040 11.00000 0.02638 0.02154 =
0.02481 -0.00468 0.00460 -0.00804
AFIX 43
H35 2 0.340193 -0.223804 0.411780 11.00000 -1.20000
AFIX 0
C36 1 0.375625 -0.095178 0.430009 11.00000 0.02220 0.01867 =
0.01992 -0.00203 0.00138 0.00137
AFIX 43
H36 2 0.353781 -0.052192 0.374666 11.00000 -1.20000
AFIX 0
C41 1 0.316446 0.415672 0.457129 11.00000 0.01459 0.02348 =
0.02650 0.00080 0.00063 0.00202
C42 1 0.317611 0.519913 0.460372 11.00000 0.01909 0.02441 =
0.06021 -0.00188 -0.00042 0.00030
AFIX 43
H42 2 0.344569 0.554253 0.468534 11.00000 -1.20000
AFIX 0
C43 1 0.279097 0.573592 0.451600 11.00000 0.02473 0.02370 =
0.06496 -0.00386 -0.00542 0.00566
AFIX 43
H43 2 0.279981 0.644904 0.455265 11.00000 -1.20000
AFIX 0
C44 1 0.239707 0.525601 0.437717 11.00000 0.01916 0.03094 =
0.03277 -0.00256 -0.00169 0.00674
AFIX 43
H44 2 0.213593 0.563231 0.433735 11.00000 -1.20000
AFIX 0
C45 1 0.238580 0.422024 0.429637 11.00000 0.01681 0.03562 =
0.03464 -0.00162 0.00458 -0.00125
AFIX 43
H45 2 0.211484 0.388353 0.417147 11.00000 -1.20000
AFIX 0
C46 1 0.276773 0.366338 0.439608 11.00000 0.02042 0.02105 =
0.03005 -0.00005 0.00317 -0.00275
AFIX 43
H46 2 0.275722 0.295061 0.434467 11.00000 -1.20000
AFIX 0
B1 3 0.500000 0.264746 0.500000 10.50000 0.01827 0.01028 =
0.02063 0.00000 -0.00042 0.00000
O21 5 0.590005 0.356780 0.028649 11.00000 0.01655 0.01531 =
0.02609 -0.00139 0.00308 -0.00200
O22 5 0.532582 0.499739 0.100214 11.00000 0.01309 0.01483 =
0.02126 0.00374 0.00356 -0.00024
O23 5 0.524775 0.625263 -0.128835 11.00000 0.01444 0.01626 =
0.01960 0.00277 0.00085 -0.00070
O24 5 0.635817 0.689428 -0.012722 11.00000 0.01658 0.01533 =
0.03504 0.00132 0.00101 -0.00312
N2 4 0.500000 0.301752 0.000000 10.50000 0.01868 0.01528 =
0.01971 0.00000 0.00014 0.00000
AFIX 3
H2A 2 0.481500 0.343522 -0.018100 11.00000 0.42616
H2B 2 0.501300 0.265522 -0.105000 11.00000 0.11594
AFIX 0
N21 4 0.646077 0.468812 0.036573 11.00000 0.01544 0.01688 =
0.03159 0.00263 0.00326 -0.00086
AFIX 43
H21 2 0.651219 0.533791 0.033792 11.00000 -1.20000
AFIX 0
N24 4 0.574245 0.784345 -0.059138 11.00000 0.01367 0.01539 =
0.02276 0.00127 -0.00075 -0.00173
AFIX 43
H24 2 0.546842 0.778660 -0.099564 11.00000 -1.20000
AFIX 0
C21 1 0.604161 0.442320 0.042020 11.00000 0.01757 0.01957 =
0.01661 0.00193 0.00173 0.00097
C22 1 0.574647 0.532557 0.073259 11.00000 0.01443 0.01688 =
0.01677 -0.00028 0.00031 -0.00133
AFIX 13
H22 2 0.586181 0.570818 0.187140 11.00000 -1.20000
AFIX 0
C23 1 0.569674 0.605010 -0.100235 11.00000 0.01313 0.01739 =
0.01827 0.00327 0.00165 0.00055
AFIX 13
H23 2 0.580108 0.571053 -0.214307 11.00000 -1.20000
AFIX 0
C24 1 0.596933 0.698330 -0.053608 11.00000 0.01737 0.01672 =
0.01839 -0.00053 0.00450 -0.00285
C51 1 0.683022 0.405745 0.034729 11.00000 0.01554 0.02489 =
0.02571 0.00754 0.00508 0.00361
C52 1 0.680798 0.302831 0.002892 11.00000 0.01902 0.02237 =
0.04099 0.00821 0.00634 0.00218
AFIX 43
H52 2 0.653614 0.271109 -0.024724 11.00000 -1.20000
AFIX 0
C53 1 0.718843 0.246621 0.011881 11.00000 0.02796 0.02547 =
0.05031 0.00849 0.01478 0.00920
AFIX 43
H53 2 0.717333 0.176135 -0.008466 11.00000 -1.20000
AFIX 0
C54 1 0.758543 0.291317 0.049672 11.00000 0.02314 0.04339 =
0.03422 0.01238 0.00844 0.01636
AFIX 43
H54 2 0.784277 0.252254 0.056072 11.00000 -1.20000
AFIX 0
C55 1 0.760414 0.394943 0.078457 11.00000 0.01563 0.04960 =
0.02466 0.00183 0.00243 0.00147
AFIX 43
H55 2 0.787663 0.426818 0.103262 11.00000 -1.20000
AFIX 0
C56 1 0.723085 0.451358 0.071196 11.00000 0.01970 0.03030 =
0.02630 0.00191 0.00357 0.00047
AFIX 43
H56 2 0.724723 0.521857 0.091226 11.00000 -1.20000
AFIX 0
C61 1 0.587929 0.882542 -0.009584 11.00000 0.02354 0.01489 =
0.01879 -0.00065 0.00299 -0.00273
C62 1 0.557373 0.958541 -0.036507 11.00000 0.02388 0.02017 =
0.02580 0.00313 0.00217 0.00261
AFIX 43
H62 2 0.529212 0.943284 -0.090556 11.00000 -1.20000
AFIX 0
C63 1 0.567798 1.056967 0.015301 11.00000 0.04133 0.02203 =
0.02486 0.00277 0.00435 0.00662
AFIX 43
H63 2 0.546591 1.108391 -0.000740 11.00000 -1.20000
AFIX 0
C64 1 0.609045 1.079746 0.090101 11.00000 0.04267 0.01769 =
0.02504 -0.00244 0.01002 -0.00455
AFIX 43
H64 2 0.616315 1.146792 0.125494 11.00000 -1.20000
AFIX 0
C65 1 0.639470 1.004736 0.112924 11.00000 0.02949 0.02493 =
0.02795 -0.00271 0.00455 -0.00909
AFIX 43
H65 2 0.667907 1.021036 0.162278 11.00000 -1.20000
AFIX 0
C66 1 0.629585 0.905033 0.065270 11.00000 0.02048 0.01640 =
0.02529 -0.00135 0.00354 -0.00312
AFIX 43
H66 2 0.650804 0.853768 0.083534 11.00000 -1.20000
AFIX 0
B2 3 0.500000 0.562435 0.000000 10.50000 0.01418 0.01465 =
0.01937 0.00000 0.00438 0.00000
N1 4 0.500000 0.528291 0.500000 10.50000 0.01735 0.01385 =
0.02079 0.00000 0.00110 0.00000
AFIX 3
H1A 2 0.518600 0.492211 0.474100 11.00000 0.03941
H1B 2 0.498400 0.562811 0.380300 11.00000 0.05125
AFIX 0
HKLF 5
REM gem57d in C2 #5
REM R1 = 0.0425 for 7836 Fo > 4sig(Fo) and 0.0485 for all 8914 data
REM 422 parameters refined using 1 restraints
END
WGHT 0.0751 0.0000
REM Highest difference peak 0.229, deepest hole -0.233, 1-sigma level 0.052
Q1 1 0.5032 0.8163 -0.0647 11.00000 0.05 0.18
Q2 1 0.5194 0.8728 -0.0275 11.00000 0.05 0.17
Q3 1 0.5609 0.3367 0.0544 11.00000 0.05 0.17
Q4 1 0.4606 0.1771 0.6542 11.00000 0.05 0.17
Q5 1 0.3157 -0.1426 0.2876 11.00000 0.05 0.16
Q6 1 0.4196 0.2648 0.3977 11.00000 0.05 0.16
Q7 1 0.5806 0.6575 -0.0756 11.00000 0.05 0.16
Q8 1 0.5238 0.8398 -0.1841 11.00000 0.05 0.16
Q9 1 0.4184 0.1843 0.4178 11.00000 0.05 0.16
Q10 1 0.5210 0.9225 -0.2599 11.00000 0.05 0.15
Q11 1 0.5191 0.6407 -0.2441 11.00000 0.05 0.15
Q12 1 0.3044 -0.1729 0.2565 11.00000 0.05 0.15
Q13 1 0.5194 0.3731 -0.2505 11.00000 0.05 0.15
Q14 1 0.5812 0.5364 0.1973 11.00000 0.05 0.15
Q15 1 0.4198 -0.0146 0.4666 11.00000 0.05 0.15
Q16 1 0.4815 0.3051 0.7279 11.00000 0.05 0.15
Q17 1 0.3381 -0.1849 0.1998 11.00000 0.05 0.15
Q18 1 0.5202 0.9551 -0.2960 11.00000 0.05 0.15
Q19 1 0.4037 0.4427 0.6576 11.00000 0.05 0.14
Q20 1 0.6167 0.4601 -0.2279 11.00000 0.05 0.14
;
_shelx_res_checksum 32280
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.697
_oxdiff_twin_integration_method simultaneous
_oxdiff_twin_items 2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4990(14) 4694 4388 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5010(14) 4672 4388 nmt -0.9998 0.0024 -0.6162 -0.0001 -0.9999 -0.0001
-0.0000 -0.0001 1.0000
_twin_special_details
;
Component 2 rotated by -179.9842\%
around [-0.29 -0.00 0.96] (reciprocal) or [-0.00 -0.00 1.00] (direct)
;
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_lawr437cult
_database_code_depnum_ccdc_archive 'CCDC 1844602'
_audit_update_record
;
2018-05-22 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date 2018-05-21
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelxl_version_number 2014-3
_chemical_name_common ?
_chemical_name_systematic
;
?
;
_chemical_formula_moiety 'C32 H28 B N4 O8, C9 H14 N'
_chemical_formula_sum 'C41 H42 B N5 O8'
_chemical_formula_weight 743.60
_chemical_absolute_configuration ad
_chemical_melting_point ?
_chemical_oxdiff_formula 'C20 N2 O6 B1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 5
_space_group_name_H-M_alt 'C 1 2 1'
_space_group_name_Hall 'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
_cell_length_a 28.6200(11)
_cell_length_b 5.25819(14)
_cell_length_c 28.6090(9)
_cell_angle_alpha 90
_cell_angle_beta 113.834(4)
_cell_angle_gamma 90
_cell_volume 3938.2(3)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 5835
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 75.3100
_cell_measurement_theta_min 4.8120
_shelx_estimated_absorpt_T_max 0.979
_shelx_estimated_absorpt_T_min 0.900
_exptl_absorpt_coefficient_mu 0.716
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.91842
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.254
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description needle
_exptl_crystal_F_000 1568
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.03
_exptl_special_details
;
?
;
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0238
_diffrn_reflns_av_unetI/netI 0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max 32
_diffrn_reflns_limit_h_min -34
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_l_max 34
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 10916
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full 66.500
_diffrn_reflns_theta_max 67.446
_diffrn_reflns_theta_min 4.345
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 100.00(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w 89.00 178.00 1.00 50.00 -- 110.57 45.00 120.00 89
2 \w -97.00 -3.00 1.00 20.00 -- -40.32 127.00 -47.00 94
3 \w -119.00 -13.00 1.00 20.00 -- -40.32 -77.00-120.00 106
4 \w -114.00 -12.00 1.00 20.00 -- -40.32 -57.00 120.00 102
5 \w 41.00 96.00 1.00 50.00 -- 110.57 -94.00 90.00 55
6 \w 58.00 150.00 1.00 50.00 -- 110.57 178.00 30.00 92
7 \w 48.00 138.00 1.00 50.00 -- 110.57 -45.00 120.00 90
8 \w 87.00 176.00 1.00 50.00 -- 110.57 45.00-180.00 89
9 \w 32.00 112.00 1.00 50.00 -- 110.57-111.00-180.00 80
10 \w 32.00 111.00 1.00 50.00 -- 110.57-111.00 30.00 79
11 \w 34.00 137.00 1.00 50.00 -- 110.57 -30.00 0.00 103
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0534828000
_diffrn_orient_matrix_UB_12 0.0275747000
_diffrn_orient_matrix_UB_13 0.0003514000
_diffrn_orient_matrix_UB_21 -0.0061979000
_diffrn_orient_matrix_UB_22 -0.2911971000
_diffrn_orient_matrix_UB_23 -0.0030086000
_diffrn_orient_matrix_UB_31 0.0238218000
_diffrn_orient_matrix_UB_32 -0.0152381000
_diffrn_orient_matrix_UB_33 0.0587713000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage 0.770
_reflns_Friedel_fraction_full 0.977
_reflns_Friedel_fraction_max 0.973
_reflns_number_gt 6488
_reflns_number_total 7008
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 68.13
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max 0.219
_refine_diff_density_min -0.159
_refine_diff_density_rms 0.029
_refine_ls_abs_structure_details
;
Flack x determined using 2677 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack 0.19(15)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.039
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 564
_refine_ls_number_reflns 7008
_refine_ls_number_restraints 2
_refine_ls_R_factor_all 0.0396
_refine_ls_R_factor_gt 0.0364
_refine_ls_restrained_S_all 1.041
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.0193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0950
_refine_ls_wR_factor_ref 0.0972
_refine_special_details
;
?
;
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups, All N(H) groups
At 1.5 times of:
All C(H,H,H) groups
2. Restrained distances
O14A-C14
1.2 with sigma of 0.02
3. Others
Fixed Sof: N11(0.5) H11(0.5) O14(0.9) C42(0.5) H42(0.5) C41(0.5) C46(0.5)
H46(0.5) C45(0.5) H45(0.5) C44(0.5) H44(0.5) C43(0.5) H43(0.5) N11A(0.5)
H11A(0.5) O14A(0.1) C41A(0.5) C46A(0.5) H46A(0.5) C45A(0.5) H45A(0.5)
C44A(0.5) H44A(0.5) C43A(0.5) H43A(0.5) C42A(0.5) H42A(0.5)
4.a Ternary CH refined with riding coordinates:
C2(H2), C3(H3), C12(H12), C13(H13), C63(H63)
4.b Secondary CH2 refined with riding coordinates:
C62(H62A,H62B)
4.c Aromatic/amide H refined with riding coordinates:
C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33),
C34(H34), C35(H35), C36(H36), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
N11(H11), C42(H42), C46(H46), C45(H45), C44(H44), C43(H43), N11A(H11A),
C46A(H46A), C45A(H45A), C44A(H44A), C43A(H43A), C42A(H42A), C65(H65), C66(H66),
C67(H67), C68(H68), C69(H69)
4.d Fitted hexagon refined as free rotating group:
C42(C41,C46,C45,C44,C43), C41A(C46A,C45A,C44A,C43A,C42A)
4.e Idealised Me refined as rotating group:
C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.18174(10) 0.2484(5) 0.26333(10) 0.0254(5) Uani 1 1 d . . . . .
C1 C 0.05155(9) 0.3644(5) 0.18482(9) 0.0282(5) Uani 1 1 d . . . . .
N1 N 0.00656(8) 0.2495(5) 0.17641(8) 0.0342(5) Uani 1 1 d . . . . .
O1 O 0.05987(7) 0.5031(4) 0.15458(7) 0.0331(4) Uani 1 1 d . . . . .
C2 C 0.09283(9) 0.3035(5) 0.23730(9) 0.0279(5) Uani 1 1 d . . . . .
H2 H 0.0816 0.3627 0.2643 0.033 Uiso 1 1 calc R . . . .
O2 O 0.13860(6) 0.4246(3) 0.24382(6) 0.0276(4) Uani 1 1 d . . . . .
C3 C 0.10576(9) 0.0137(5) 0.24463(9) 0.0287(5) Uani 1 1 d . . . . .
H3 H 0.0916 -0.0725 0.2106 0.034 Uiso 1 1 calc R . . . .
O3 O 0.15902(7) -0.0007(3) 0.26521(7) 0.0338(4) Uani 1 1 d . . . . .
C4 C 0.08269(9) -0.1049(5) 0.27868(9) 0.0288(5) Uani 1 1 d . . . . .
N4 N 0.11621(8) -0.2324(4) 0.31896(8) 0.0303(4) Uani 1 1 d . . . . .
O4 O 0.03686(7) -0.0820(4) 0.26776(7) 0.0366(4) Uani 1 1 d . . . . .
C11 C 0.28835(9) 0.4326(5) 0.23874(9) 0.0281(5) Uani 1 1 d . . . . .
O11 O 0.26413(7) 0.5902(4) 0.20643(7) 0.0364(4) Uani 1 1 d . . . . .
C12 C 0.26178(9) 0.2328(5) 0.25776(8) 0.0273(5) Uani 1 1 d . . . . .
H12 H 0.2754 0.0600 0.2557 0.033 Uiso 1 1 calc R . . . .
O12 O 0.20895(6) 0.2395(4) 0.22929(6) 0.0283(4) Uani 1 1 d . . . . .
C13 C 0.26933(10) 0.2915(5) 0.31429(9) 0.0330(5) Uani 1 1 d . . . . .
H13 H 0.2883 0.4555 0.3253 0.040 Uiso 1 1 calc R . . . .
O13 O 0.22053(7) 0.3208(3) 0.31310(6) 0.0312(4) Uani 1 1 d . . . . .
C14 C 0.30014(11) 0.0813(7) 0.34946(9) 0.0410(7) Uani 1 1 d D . . . .
N14 N 0.27556(9) -0.0371(5) 0.37466(8) 0.0354(5) Uani 1 1 d . . . . .
C21 C -0.03907(10) 0.2505(6) 0.13159(10) 0.0330(5) Uani 1 1 d . . . . .
C22 C -0.04871(12) 0.4282(7) 0.09319(11) 0.0456(7) Uani 1 1 d . . . . .
H22 H -0.0242 0.5557 0.0961 0.055 Uiso 1 1 calc R . . . .
C23 C -0.09474(12) 0.4188(7) 0.05019(12) 0.0507(8) Uani 1 1 d . . . . .
H23 H -0.1014 0.5411 0.0238 0.061 Uiso 1 1 calc R . . . .
C24 C -0.13076(11) 0.2345(7) 0.04533(11) 0.0445(7) Uani 1 1 d . . . . .
H24 H -0.1618 0.2269 0.0156 0.053 Uiso 1 1 calc R . . . .
C25 C -0.12091(12) 0.0630(7) 0.08410(14) 0.0554(9) Uani 1 1 d . . . . .
H25 H -0.1456 -0.0634 0.0813 0.067 Uiso 1 1 calc R . . . .
C26 C -0.07557(12) 0.0703(7) 0.12734(13) 0.0521(8) Uani 1 1 d . . . . .
H26 H -0.0696 -0.0489 0.1541 0.062 Uiso 1 1 calc R . . . .
C31 C 0.10546(10) -0.3699(5) 0.35594(9) 0.0331(6) Uani 1 1 d . . . . .
C32 C 0.06837(13) -0.2898(7) 0.37229(12) 0.0481(7) Uani 1 1 d . . . . .
H32 H 0.0483 -0.1436 0.3577 0.058 Uiso 1 1 calc R . . . .
C33 C 0.06102(15) -0.4264(8) 0.41041(13) 0.0612(10) Uani 1 1 d . . . . .
H33 H 0.0356 -0.3730 0.4216 0.073 Uiso 1 1 calc R . . . .
C34 C 0.09016(14) -0.6386(7) 0.43220(11) 0.0549(9) Uani 1 1 d . . . . .
H34 H 0.0849 -0.7304 0.4583 0.066 Uiso 1 1 calc R . . . .
C35 C 0.12673(13) -0.7150(7) 0.41575(11) 0.0506(8) Uani 1 1 d . . . . .
H35 H 0.1469 -0.8604 0.4307 0.061 Uiso 1 1 calc R . . . .
C36 C 0.13470(12) -0.5833(6) 0.37755(10) 0.0406(6) Uani 1 1 d . . . . .
H36 H 0.1600 -0.6390 0.3663 0.049 Uiso 1 1 calc R . . . .
C51 C 0.29076(11) -0.2387(6) 0.41028(9) 0.0387(6) Uani 1 1 d . . . . .
C52 C 0.25602(13) -0.3228(6) 0.42919(10) 0.0420(7) Uani 1 1 d . . . . .
H52 H 0.2239 -0.2405 0.4190 0.050 Uiso 1 1 calc R . . . .
C53 C 0.26765(14) -0.5267(6) 0.46299(10) 0.0482(8) Uani 1 1 d . . . . .
H53 H 0.2434 -0.5842 0.4755 0.058 Uiso 1 1 calc R . . . .
C54 C 0.31427(15) -0.6447(6) 0.47818(11) 0.0557(9) Uani 1 1 d . . . . .
H54 H 0.3223 -0.7841 0.5012 0.067 Uiso 1 1 calc R . . . .
C55 C 0.34922(14) -0.5614(7) 0.46006(11) 0.0550(9) Uani 1 1 d . . . . .
H55 H 0.3814 -0.6439 0.4709 0.066 Uiso 1 1 calc R . . . .
C56 C 0.33826(13) -0.3560(7) 0.42575(11) 0.0490(8) Uani 1 1 d . . . . .
H56 H 0.3627 -0.2987 0.4134 0.059 Uiso 1 1 calc R . . . .
N11 N 0.3387(9) 0.415(4) 0.2557(8) 0.034(4) Uani 0.5 1 d . . P A 1
H11 H 0.3535 0.2749 0.2715 0.041 Uiso 0.5 1 calc R . P A 1
O14 O 0.34361(9) 0.0431(7) 0.35259(10) 0.0531(7) Uani 0.9 1 d . . P B 1
C42 C 0.3547(3) 0.807(2) 0.2121(5) 0.045(3) Uani 0.5 1 d . . P A 1
H42 H 0.3201 0.8096 0.1882 0.054 Uiso 0.5 1 calc R . P A 1
C41 C 0.3715(4) 0.621(2) 0.2497(5) 0.043(3) Uani 0.5 1 d G . P A 1
C46 C 0.4222(4) 0.617(2) 0.2846(4) 0.083(4) Uani 0.5 1 d G . P A 1
H46 H 0.4337 0.4899 0.3103 0.100 Uiso 0.5 1 calc R . P A 1
C45 C 0.4561(3) 0.800(2) 0.2820(3) 0.075(4) Uani 0.5 1 d G . P A 1
H45 H 0.4907 0.7981 0.3059 0.089 Uiso 0.5 1 calc R . P A 1
C44 C 0.4393(3) 0.9870(18) 0.2444(4) 0.058(3) Uani 0.5 1 d G . P A 1
H44 H 0.4624 1.1121 0.2426 0.070 Uiso 0.5 1 calc R . P A 1
C43 C 0.3886(4) 0.990(2) 0.2094(4) 0.062(3) Uani 0.5 1 d G . P A 1
H43 H 0.3771 1.1178 0.1837 0.074 Uiso 0.5 1 calc R . P A 1
N11A N 0.3401(9) 0.438(4) 0.2674(9) 0.039(4) Uani 0.5 1 d . . P A 2
H11A H 0.3513 0.3253 0.2922 0.047 Uiso 0.5 1 calc R . P A 2
O14A O 0.3318(9) -0.085(5) 0.3443(10) 0.046(6) Uiso 0.1 1 d D . P B 2
C41A C 0.3770(3) 0.591(2) 0.2638(4) 0.038(3) Uani 0.5 1 d . . P A 2
C46A C 0.4242(4) 0.5939(18) 0.3052(3) 0.062(3) Uani 0.5 1 d G . P A 2
H46A H 0.4310 0.4784 0.3327 0.074 Uiso 0.5 1 calc R . P A 2
C45A C 0.4615(3) 0.7659(18) 0.3062(3) 0.064(3) Uani 0.5 1 d G . P A 2
H45A H 0.4938 0.7680 0.3345 0.076 Uiso 0.5 1 calc R . P A 2
C44A C 0.4516(3) 0.9348(17) 0.2660(3) 0.053(3) Uani 0.5 1 d G . P A 2
H44A H 0.4771 1.0524 0.2667 0.063 Uiso 0.5 1 calc R . P A 2
C43A C 0.4044(4) 0.9317(19) 0.2246(3) 0.051(2) Uani 0.5 1 d G . P A 2
H43A H 0.3976 1.0472 0.1971 0.061 Uiso 0.5 1 calc R . P A 2
C42A C 0.3671(3) 0.760(2) 0.2236(4) 0.043(2) Uani 0.5 1 d G . P A 2
H42A H 0.3349 0.7576 0.1953 0.052 Uiso 0.5 1 calc R . P A 2
N2 N 0.16411(9) 0.7370(4) 0.17459(8) 0.0284(4) Uani 1 1 d . . . . .
C61 C 0.07066(14) 1.0372(10) 0.05024(13) 0.0678(12) Uani 1 1 d . . . . .
H61A H 0.0449 1.1694 0.0449 0.102 Uiso 1 1 calc GR . . . .
H61B H 0.0538 0.8790 0.0340 0.102 Uiso 1 1 calc GR . . . .
H61C H 0.0942 1.0917 0.0351 0.102 Uiso 1 1 calc GR . . . .
C62 C 0.10016(10) 0.9932(6) 0.10701(10) 0.0365(6) Uani 1 1 d . . . . .
H62A H 0.0762 0.9380 0.1221 0.044 Uiso 1 1 calc R . . . .
H62B H 0.1159 1.1554 0.1235 0.044 Uiso 1 1 calc R . . . .
C63 C 0.14194(10) 0.7930(5) 0.11823(9) 0.0292(5) Uani 1 1 d . . . . .
H63 H 0.1257 0.6337 0.0997 0.035 Uiso 1 1 calc R . . . .
C64 C 0.18430(10) 0.8666(5) 0.10195(8) 0.0278(5) Uani 1 1 d . . . . .
C65 C 0.21378(10) 1.0837(5) 0.12178(9) 0.0311(5) Uani 1 1 d . . . . .
H65 H 0.2061 1.1906 0.1445 0.037 Uiso 1 1 calc R . . . .
C66 C 0.25387(11) 1.1448(5) 0.10873(10) 0.0344(6) Uani 1 1 d . . . . .
H66 H 0.2738 1.2923 0.1227 0.041 Uiso 1 1 calc R . . . .
C67 C 0.26502(11) 0.9896(6) 0.07506(10) 0.0370(6) Uani 1 1 d . . . . .
H67 H 0.2928 1.0300 0.0663 0.044 Uiso 1 1 calc R . . . .
C68 C 0.23551(11) 0.7770(6) 0.05456(10) 0.0392(6) Uani 1 1 d . . . . .
H68 H 0.2426 0.6730 0.0310 0.047 Uiso 1 1 calc R . . . .
C69 C 0.19552(10) 0.7148(5) 0.06825(9) 0.0333(5) Uani 1 1 d . . . . .
H69 H 0.1757 0.5669 0.0544 0.040 Uiso 1 1 calc R . . . .
H2A H 0.1728(11) 0.886(7) 0.1921(11) 0.029(7) Uiso 1 1 d . . . . .
H4 H 0.1455(12) -0.248(7) 0.3179(11) 0.034(8) Uiso 1 1 d . . . . .
H14 H 0.2444(13) 0.017(7) 0.3675(12) 0.036(8) Uiso 1 1 d . . . . .
H2B H 0.1932(13) 0.645(7) 0.1838(12) 0.035(8) Uiso 1 1 d . . . . .
H2C H 0.1411(12) 0.648(6) 0.1825(12) 0.034(8) Uiso 1 1 d . . . . .
H1 H 0.0069(12) 0.159(7) 0.2008(13) 0.040(9) Uiso 1 1 d . . . . .
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
B1 0.0332(13) 0.0201(12) 0.0271(12) -0.0012(11) 0.0165(11) -0.0060(11)
C1 0.0306(12) 0.0240(11) 0.0341(12) -0.0028(10) 0.0174(10) -0.0048(9)
N1 0.0336(11) 0.0377(12) 0.0324(11) 0.0042(10) 0.0144(9) -0.0094(10)
O1 0.0342(9) 0.0323(9) 0.0338(8) 0.0029(7) 0.0149(7) -0.0061(7)
C2 0.0319(12) 0.0256(12) 0.0313(11) -0.0032(10) 0.0181(10) -0.0095(10)
O2 0.0283(8) 0.0241(8) 0.0327(8) -0.0012(7) 0.0146(7) -0.0088(7)
C3 0.0343(12) 0.0248(11) 0.0324(12) -0.0020(10) 0.0191(10) -0.0083(10)
O3 0.0340(9) 0.0223(8) 0.0521(11) 0.0001(8) 0.0247(8) -0.0052(7)
C4 0.0349(13) 0.0251(11) 0.0305(11) -0.0033(10) 0.0174(10) -0.0117(10)
N4 0.0338(11) 0.0296(11) 0.0308(10) -0.0025(9) 0.0163(9) -0.0078(9)
O4 0.0324(9) 0.0405(10) 0.0397(9) 0.0051(9) 0.0173(7) -0.0104(8)
C11 0.0296(12) 0.0268(12) 0.0320(11) -0.0055(10) 0.0167(10) -0.0056(10)
O11 0.0352(9) 0.0349(10) 0.0394(9) 0.0068(8) 0.0154(8) -0.0073(8)
C12 0.0279(11) 0.0276(11) 0.0253(11) -0.0029(9) 0.0093(9) -0.0071(10)
O12 0.0259(8) 0.0374(9) 0.0222(7) -0.0054(7) 0.0104(6) -0.0112(7)
C13 0.0345(12) 0.0370(14) 0.0254(11) -0.0054(10) 0.0099(10) -0.0095(11)
O13 0.0373(9) 0.0334(9) 0.0229(7) -0.0033(7) 0.0121(7) -0.0010(7)
C14 0.0364(14) 0.0586(18) 0.0244(11) -0.0040(12) 0.0084(10) 0.0025(14)
N14 0.0381(12) 0.0417(13) 0.0209(9) -0.0020(9) 0.0064(9) 0.0029(10)
C21 0.0306(12) 0.0357(13) 0.0354(12) -0.0049(11) 0.0162(10) -0.0050(11)
C22 0.0419(15) 0.0486(17) 0.0421(15) 0.0060(14) 0.0126(12) -0.0144(14)
C23 0.0451(16) 0.059(2) 0.0406(15) 0.0097(15) 0.0100(13) -0.0059(15)
C24 0.0318(13) 0.0552(18) 0.0412(14) -0.0083(14) 0.0093(11) -0.0013(13)
C25 0.0378(15) 0.0523(19) 0.065(2) 0.0034(17) 0.0089(14) -0.0167(15)
C26 0.0392(15) 0.0476(18) 0.0601(18) 0.0150(16) 0.0105(14) -0.0118(14)
C31 0.0426(14) 0.0302(13) 0.0262(11) -0.0018(10) 0.0136(11) -0.0123(11)
C32 0.0594(19) 0.0512(18) 0.0434(15) 0.0067(14) 0.0307(14) -0.0022(15)
C33 0.076(2) 0.073(3) 0.0501(17) 0.0127(19) 0.0411(18) -0.004(2)
C34 0.068(2) 0.063(2) 0.0325(13) 0.0101(14) 0.0193(14) -0.0180(18)
C35 0.0607(19) 0.0466(17) 0.0332(13) 0.0110(13) 0.0073(14) -0.0070(15)
C36 0.0454(15) 0.0403(15) 0.0324(12) 0.0010(12) 0.0119(11) -0.0065(13)
C51 0.0492(15) 0.0360(14) 0.0201(10) -0.0054(11) 0.0026(11) 0.0029(13)
C52 0.0574(18) 0.0388(15) 0.0243(11) -0.0032(11) 0.0106(12) 0.0008(13)
C53 0.067(2) 0.0396(16) 0.0277(12) -0.0032(12) 0.0088(13) -0.0025(15)
C54 0.079(2) 0.0367(15) 0.0322(13) -0.0057(12) 0.0026(15) 0.0030(16)
C55 0.0597(19) 0.0488(18) 0.0344(14) -0.0064(14) -0.0038(14) 0.0090(16)
C56 0.0495(17) 0.0506(18) 0.0324(13) -0.0051(13) 0.0015(12) 0.0066(14)
N11 0.032(4) 0.023(3) 0.051(10) -0.010(5) 0.021(6) -0.012(3)
O14 0.0354(12) 0.081(2) 0.0404(12) 0.0100(14) 0.0122(10) 0.0093(14)
C42 0.042(5) 0.046(6) 0.055(5) 0.000(4) 0.030(4) -0.014(5)
C41 0.027(4) 0.036(5) 0.069(8) 0.004(5) 0.024(4) -0.006(4)
C46 0.032(5) 0.075(7) 0.131(11) 0.039(7) 0.021(6) -0.004(4)
C45 0.027(4) 0.069(8) 0.117(10) 0.016(8) 0.019(5) -0.015(5)
C44 0.046(6) 0.038(5) 0.114(10) -0.012(6) 0.055(7) -0.016(4)
C43 0.064(7) 0.047(6) 0.085(7) 0.012(5) 0.042(6) -0.015(5)
N11A 0.025(4) 0.048(7) 0.044(8) -0.011(5) 0.013(5) -0.003(4)
C41A 0.032(5) 0.025(4) 0.060(6) -0.006(4) 0.023(4) -0.004(3)
C46A 0.028(4) 0.030(3) 0.112(8) 0.014(5) 0.012(4) -0.007(3)
C45A 0.034(4) 0.041(4) 0.105(8) 0.004(6) 0.017(5) -0.004(3)
C44A 0.039(5) 0.031(5) 0.095(8) -0.001(6) 0.035(5) -0.013(4)
C43A 0.053(7) 0.041(5) 0.074(6) 0.001(4) 0.042(5) -0.013(5)
C42A 0.037(4) 0.040(5) 0.059(7) 0.002(5) 0.026(4) -0.007(5)
N2 0.0354(11) 0.0247(10) 0.0275(10) 0.0027(9) 0.0151(9) -0.0011(10)
C61 0.0484(18) 0.109(3) 0.0432(16) 0.026(2) 0.0154(14) 0.024(2)
C62 0.0356(13) 0.0405(14) 0.0347(13) 0.0076(11) 0.0156(11) 0.0005(12)
C63 0.0348(12) 0.0269(12) 0.0246(10) -0.0010(9) 0.0107(9) -0.0051(10)
C64 0.0355(12) 0.0269(12) 0.0194(9) 0.0010(9) 0.0093(9) -0.0015(10)
C65 0.0432(14) 0.0276(12) 0.0253(10) -0.0011(10) 0.0169(10) -0.0040(11)
C66 0.0424(14) 0.0322(13) 0.0318(12) 0.0008(10) 0.0182(11) -0.0079(11)
C67 0.0433(14) 0.0432(15) 0.0318(12) 0.0053(11) 0.0227(11) -0.0009(12)
C68 0.0513(16) 0.0414(15) 0.0301(12) -0.0030(11) 0.0219(12) 0.0023(13)
C69 0.0416(14) 0.0317(13) 0.0259(11) -0.0035(10) 0.0129(10) -0.0049(11)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O2 1.462(3) . ?
B1 O3 1.473(3) . ?
B1 O12 1.473(3) . ?
B1 O13 1.458(3) . ?
C1 N1 1.353(3) . ?
C1 O1 1.226(3) . ?
C1 C2 1.523(3) . ?
N1 C21 1.413(3) . ?
C2 O2 1.399(3) . ?
C2 C3 1.562(3) . ?
C3 O3 1.397(3) . ?
C3 C4 1.514(3) . ?
C4 N4 1.343(3) . ?
C4 O4 1.225(3) . ?
N4 C31 1.414(3) . ?
C11 O11 1.226(3) . ?
C11 C12 1.521(3) . ?
C11 N11 1.32(2) . ?
C11 N11A 1.37(2) . ?
C12 O12 1.399(3) . ?
C12 C13 1.573(3) . ?
C13 O13 1.392(3) . ?
C13 C14 1.515(4) . ?
C14 N14 1.346(4) . ?
C14 O14 1.227(4) . ?
C14 O14A 1.31(2) . ?
N14 C51 1.411(4) . ?
C21 C22 1.382(4) . ?
C21 C26 1.379(4) . ?
C22 C23 1.393(4) . ?
C23 C24 1.381(5) . ?
C24 C25 1.367(5) . ?
C25 C26 1.385(5) . ?
C31 C32 1.387(4) . ?
C31 C36 1.387(4) . ?
C32 C33 1.391(4) . ?
C33 C34 1.382(6) . ?
C34 C35 1.370(6) . ?
C35 C36 1.388(4) . ?
C51 C52 1.383(5) . ?
C51 C56 1.392(4) . ?
C52 C53 1.391(4) . ?
C53 C54 1.373(5) . ?
C54 C55 1.371(6) . ?
C55 C56 1.407(5) . ?
N11 C41 1.49(2) . ?
C42 C41 1.3900 . ?
C42 C43 1.3900 . ?
C41 C46 1.3900 . ?
C46 C45 1.3900 . ?
C45 C44 1.3900 . ?
C44 C43 1.3900 . ?
N11A C41A 1.36(3) . ?
C41A C46A 1.3900 . ?
C41A C42A 1.3900 . ?
C46A C45A 1.3900 . ?
C45A C44A 1.3900 . ?
C44A C43A 1.3900 . ?
C43A C42A 1.3900 . ?
N2 C63 1.504(3) . ?
C61 C62 1.515(4) . ?
C62 C63 1.527(4) . ?
C63 C64 1.514(4) . ?
C64 C65 1.396(3) . ?
C64 C69 1.385(4) . ?
C65 C66 1.380(4) . ?
C66 C67 1.394(4) . ?
C67 C68 1.381(4) . ?
C68 C69 1.390(4) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 B1 O3 105.09(19) . . ?
O2 B1 O12 110.99(19) . . ?
O12 B1 O3 110.8(2) . . ?
O13 B1 O2 113.6(2) . . ?
O13 B1 O3 111.7(2) . . ?
O13 B1 O12 104.87(19) . . ?
N1 C1 C2 112.6(2) . . ?
O1 C1 N1 125.6(2) . . ?
O1 C1 C2 121.8(2) . . ?
C1 N1 C21 128.6(2) . . ?
C1 C2 C3 112.6(2) . . ?
O2 C2 C1 110.32(19) . . ?
O2 C2 C3 105.5(2) . . ?
C2 O2 B1 111.29(18) . . ?
O3 C3 C2 105.57(19) . . ?
O3 C3 C4 113.1(2) . . ?
C4 C3 C2 110.3(2) . . ?
C3 O3 B1 111.05(19) . . ?
N4 C4 C3 114.3(2) . . ?
O4 C4 C3 119.7(2) . . ?
O4 C4 N4 126.0(2) . . ?
C4 N4 C31 126.9(2) . . ?
O11 C11 C12 121.6(2) . . ?
O11 C11 N11 121.5(9) . . ?
O11 C11 N11A 125.4(11) . . ?
N11 C11 C12 116.6(9) . . ?
N11A C11 C12 112.1(11) . . ?
C11 C12 C13 110.6(2) . . ?
O12 C12 C11 110.7(2) . . ?
O12 C12 C13 105.12(19) . . ?
C12 O12 B1 110.59(17) . . ?
O13 C13 C12 106.08(19) . . ?
O13 C13 C14 114.0(2) . . ?
C14 C13 C12 110.0(2) . . ?
C13 O13 B1 110.82(18) . . ?
N14 C14 C13 113.8(2) . . ?
O14 C14 C13 118.0(3) . . ?
O14 C14 N14 128.2(3) . . ?
O14A C14 C13 131.0(12) . . ?
O14A C14 N14 106.6(12) . . ?
C14 N14 C51 131.2(3) . . ?
C22 C21 N1 122.6(2) . . ?
C26 C21 N1 117.8(3) . . ?
C26 C21 C22 119.6(3) . . ?
C21 C22 C23 119.4(3) . . ?
C24 C23 C22 121.0(3) . . ?
C25 C24 C23 118.7(3) . . ?
C24 C25 C26 121.2(3) . . ?
C21 C26 C25 120.1(3) . . ?
C32 C31 N4 121.6(3) . . ?
C32 C31 C36 120.1(3) . . ?
C36 C31 N4 118.2(3) . . ?
C31 C32 C33 119.1(3) . . ?
C34 C33 C32 121.1(4) . . ?
C35 C34 C33 119.2(3) . . ?
C34 C35 C36 121.0(3) . . ?
C31 C36 C35 119.5(3) . . ?
C52 C51 N14 117.5(3) . . ?
C52 C51 C56 119.9(3) . . ?
C56 C51 N14 122.6(3) . . ?
C51 C52 C53 120.7(3) . . ?
C54 C53 C52 119.8(4) . . ?
C55 C54 C53 120.0(3) . . ?
C54 C55 C56 121.2(3) . . ?
C51 C56 C55 118.4(4) . . ?
C11 N11 C41 123.5(16) . . ?
C41 C42 C43 120.0 . . ?
C42 C41 N11 124.4(11) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 N11 115.6(11) . . ?
C45 C46 C41 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C41A N11A C11 131(2) . . ?
N11A C41A C46A 117.3(12) . . ?
N11A C41A C42A 122.3(12) . . ?
C46A C41A C42A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C61 C62 C63 112.4(3) . . ?
N2 C63 C62 108.4(2) . . ?
N2 C63 C64 109.7(2) . . ?
C64 C63 C62 114.6(2) . . ?
C65 C64 C63 120.8(2) . . ?
C69 C64 C63 120.4(2) . . ?
C69 C64 C65 118.8(2) . . ?
C66 C65 C64 120.8(2) . . ?
C65 C66 C67 119.9(3) . . ?
C68 C67 C66 119.7(2) . . ?
C67 C68 C69 120.2(2) . . ?
C64 C69 C68 120.6(2) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O3 0.91(4) 2.36(3) 2.992(3) 127(2) 1_565
N4 H4 O3 0.85(3) 2.14(3) 2.622(3) 115(3) .
N14 H14 O13 0.88(3) 2.14(3) 2.623(3) 114(3) .
N2 H2B O11 0.90(4) 1.89(3) 2.741(3) 157(3) .
N2 H2B O12 0.90(4) 2.44(3) 3.052(3) 125(3) .
N2 H2C O1 0.91(4) 2.26(3) 3.060(3) 146(3) .
N2 H2C O2 0.91(4) 2.14(3) 2.885(3) 139(3) .
N1 H1 O4 0.84(4) 2.16(4) 2.964(3) 159(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C21 C22 -18.1(5) . . . . ?
C1 N1 C21 C26 163.9(3) . . . . ?
C1 C2 O2 B1 -131.8(2) . . . . ?
C1 C2 C3 O3 132.8(2) . . . . ?
C1 C2 C3 C4 -104.8(2) . . . . ?
N1 C1 C2 O2 179.4(2) . . . . ?
N1 C1 C2 C3 61.8(3) . . . . ?
N1 C21 C22 C23 -179.5(3) . . . . ?
N1 C21 C26 C25 -179.9(3) . . . . ?
O1 C1 N1 C21 3.6(5) . . . . ?
O1 C1 C2 O2 -0.4(3) . . . . ?
O1 C1 C2 C3 -118.1(3) . . . . ?
C2 C1 N1 C21 -176.2(3) . . . . ?
C2 C3 O3 B1 -10.3(2) . . . . ?
C2 C3 C4 N4 -126.4(2) . . . . ?
C2 C3 C4 O4 54.5(3) . . . . ?
O2 B1 O3 C3 4.6(2) . . . . ?
O2 B1 O12 C12 139.0(2) . . . . ?
O2 B1 O13 C13 -136.5(2) . . . . ?
O2 C2 C3 O3 12.3(2) . . . . ?
O2 C2 C3 C4 134.8(2) . . . . ?
C3 C2 O2 B1 -9.9(2) . . . . ?
C3 C4 N4 C31 -177.4(2) . . . . ?
O3 B1 O2 C2 4.0(2) . . . . ?
O3 B1 O12 C12 -104.6(2) . . . . ?
O3 B1 O13 C13 104.9(2) . . . . ?
O3 C3 C4 N4 -8.5(3) . . . . ?
O3 C3 C4 O4 172.4(2) . . . . ?
C4 C3 O3 B1 -130.9(2) . . . . ?
C4 N4 C31 C32 -35.2(4) . . . . ?
C4 N4 C31 C36 147.7(3) . . . . ?
N4 C31 C32 C33 -177.2(3) . . . . ?
N4 C31 C36 C35 176.9(3) . . . . ?
O4 C4 N4 C31 1.6(4) . . . . ?
C11 C12 O12 B1 -130.2(2) . . . . ?
C11 C12 C13 O13 120.7(2) . . . . ?
C11 C12 C13 C14 -115.6(2) . . . . ?
C11 N11 C41 C42 -24(2) . . . . ?
C11 N11 C41 C46 156.7(13) . . . . ?
C11 N11A C41A C46A 165.2(15) . . . . ?
C11 N11A C41A C42A -7(3) . . . . ?
O11 C11 C12 O12 7.1(3) . . . . ?
O11 C11 C12 C13 -109.0(3) . . . . ?
O11 C11 N11 C41 18(2) . . . . ?
O11 C11 N11A C41A -9(3) . . . . ?
C12 C11 N11 C41 -167.3(13) . . . . ?
C12 C11 N11A C41A -178.4(18) . . . . ?
C12 C13 O13 B1 8.9(3) . . . . ?
C12 C13 C14 N14 -120.6(2) . . . . ?
C12 C13 C14 O14 61.0(4) . . . . ?
C12 C13 C14 O14A 22.3(17) . . . . ?
O12 B1 O2 C2 123.8(2) . . . . ?
O12 B1 O3 C3 -115.4(2) . . . . ?
O12 B1 O13 C13 -15.2(3) . . . . ?
O12 C12 C13 O13 1.2(3) . . . . ?
O12 C12 C13 C14 124.8(2) . . . . ?
C13 C12 O12 B1 -10.7(3) . . . . ?
C13 C14 N14 C51 -180.0(2) . . . . ?
O13 B1 O2 C2 -118.4(2) . . . . ?
O13 B1 O3 C3 128.1(2) . . . . ?
O13 B1 O12 C12 16.0(3) . . . . ?
O13 C13 C14 N14 -1.7(3) . . . . ?
O13 C13 C14 O14 179.9(3) . . . . ?
O13 C13 C14 O14A 141.2(16) . . . . ?
C14 C13 O13 B1 -112.2(2) . . . . ?
C14 N14 C51 C52 -179.0(3) . . . . ?
C14 N14 C51 C56 -0.3(4) . . . . ?
N14 C51 C52 C53 177.6(2) . . . . ?
N14 C51 C56 C55 -177.8(3) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C21 C26 C25 2.0(6) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C23 C24 C25 C26 -0.7(6) . . . . ?
C24 C25 C26 C21 -0.9(6) . . . . ?
C26 C21 C22 C23 -1.5(5) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C32 C31 C36 C35 -0.3(4) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C33 C34 C35 C36 -0.2(5) . . . . ?
C34 C35 C36 C31 0.5(5) . . . . ?
C36 C31 C32 C33 -0.1(5) . . . . ?
C51 C52 C53 C54 0.6(4) . . . . ?
C52 C51 C56 C55 0.9(4) . . . . ?
C52 C53 C54 C55 0.0(4) . . . . ?
C53 C54 C55 C56 -0.2(5) . . . . ?
C54 C55 C56 C51 -0.3(4) . . . . ?
C56 C51 C52 C53 -1.1(4) . . . . ?
N11 C11 C12 O12 -167.7(10) . . . . ?
N11 C11 C12 C13 76.2(10) . . . . ?
N11 C11 N11A C41A 70(7) . . . . ?
N11 C41 C46 C45 179.6(15) . . . . ?
O14 C14 N14 C51 -1.7(5) . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C41 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C43 C42 C41 N11 -179.6(16) . . . . ?
C43 C42 C41 C46 0.0 . . . . ?
N11A C11 C12 O12 177.3(10) . . . . ?
N11A C11 C12 C13 61.2(10) . . . . ?
N11A C11 N11 C41 -92(7) . . . . ?
N11A C41A C46A C45A -172.9(15) . . . . ?
N11A C41A C42A C43A 172.5(16) . . . . ?
O14A C14 N14 C51 28.4(13) . . . . ?
C41A C46A C45A C44A 0.0 . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
C46A C45A C44A C43A 0.0 . . . . ?
C45A C44A C43A C42A 0.0 . . . . ?
C44A C43A C42A C41A 0.0 . . . . ?
C42A C41A C46A C45A 0.0 . . . . ?
N2 C63 C64 C65 -62.7(3) . . . . ?
N2 C63 C64 C69 115.3(2) . . . . ?
C61 C62 C63 N2 -172.4(3) . . . . ?
C61 C62 C63 C64 64.8(3) . . . . ?
C62 C63 C64 C65 59.4(3) . . . . ?
C62 C63 C64 C69 -122.6(3) . . . . ?
C63 C64 C65 C66 177.1(2) . . . . ?
C63 C64 C69 C68 -177.8(2) . . . . ?
C64 C65 C66 C67 0.5(4) . . . . ?
C65 C64 C69 C68 0.2(4) . . . . ?
C65 C66 C67 C68 0.7(4) . . . . ?
C66 C67 C68 C69 -1.4(4) . . . . ?
C67 C68 C69 C64 0.9(4) . . . . ?
C69 C64 C65 C66 -0.9(4) . . . . ?
_smtbx_masks_special_details ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.645 0.500 141.3 44.8 ?
2 0.000 0.533 0.000 11.9 0.0 ?
3 0.500 -0.876 0.500 141.3 44.8 ?
4 0.500 0.033 0.000 11.9 0.0 ?
_shelx_res_file
;
TITL lawr437CuLT in C2 #5
REM reset to O4 #5
CELL 1.54184 28.62 5.258193 28.608953 90 113.8341 90
ZERR 4 0.001104 0.000144 0.000939 0 0.0044 0
LATT -7
SYMM -X,+Y,-Z
SFAC C H B N O
UNIT 164 168 4 20 32
EQIV $1 +X,1+Y,+Z
DFIX 1.2 O14A C14
L.S. 10
PLAN 20
SIZE 0.15 0.05 0.03
TEMP -173
HTAB N2 O3_$1
HTAB N4 O3
HTAB N14 O13
HTAB N2 O11
HTAB N2 O12
HTAB N2 O1
HTAB N2 O2
HTAB N1 O4
ABIN
CONF
fmap 2
acta 133
OMIT 0 135
OMIT -4 -6 1
OMIT -2 0 2
OMIT 11 -5 0
OMIT -4 -4 7
OMIT 1 3 27
OMIT -1 3 24
OMIT -12 2 30
OMIT 4 0 29
OMIT -6 0 5
OMIT -6 2 9
OMIT -26 -2 27
OMIT -7 -1 7
OMIT 9 -3 12
OMIT 2 0 9
OMIT -21 -1 13
OMIT 8 2 20
OMIT -3 -1 3
OMIT 6 0 1
OMIT -10 2 12
OMIT -32 2 14
REM
REM
REM
WGHT 0.057700 0.019300
FVAR 3.78628
B1 3 0.181743 0.248387 0.263334 11.00000 0.03318 0.02013 =
0.02713 -0.00118 0.01647 -0.00600
C1 1 0.051550 0.364410 0.184819 11.00000 0.03061 0.02403 =
0.03408 -0.00279 0.01745 -0.00475
N1 4 0.006559 0.249518 0.176411 11.00000 0.03362 0.03767 =
0.03242 0.00420 0.01440 -0.00936
O1 5 0.059869 0.503073 0.154577 11.00000 0.03415 0.03234 =
0.03384 0.00286 0.01489 -0.00614
C2 1 0.092832 0.303518 0.237302 11.00000 0.03191 0.02555 =
0.03131 -0.00321 0.01811 -0.00950
AFIX 13
H2 2 0.081553 0.362656 0.264320 11.00000 -1.20000
AFIX 0
O2 5 0.138595 0.424617 0.243821 11.00000 0.02830 0.02408 =
0.03274 -0.00115 0.01459 -0.00882
C3 1 0.105764 0.013650 0.244630 11.00000 0.03428 0.02485 =
0.03244 -0.00197 0.01905 -0.00835
AFIX 13
H3 2 0.091593 -0.072456 0.210562 11.00000 -1.20000
AFIX 0
O3 5 0.159020 -0.000736 0.265212 11.00000 0.03398 0.02234 =
0.05213 0.00013 0.02468 -0.00517
C4 1 0.082692 -0.104873 0.278678 11.00000 0.03488 0.02508 =
0.03055 -0.00331 0.01743 -0.01169
N4 4 0.116212 -0.232440 0.318961 11.00000 0.03379 0.02956 =
0.03080 -0.00251 0.01627 -0.00780
O4 5 0.036859 -0.081951 0.267759 11.00000 0.03241 0.04045 =
0.03973 0.00509 0.01735 -0.01038
C11 1 0.288350 0.432621 0.238739 11.00000 0.02957 0.02681 =
0.03201 -0.00554 0.01674 -0.00557
O11 5 0.264128 0.590216 0.206433 11.00000 0.03520 0.03495 =
0.03940 0.00678 0.01542 -0.00729
C12 1 0.261784 0.232827 0.257760 11.00000 0.02787 0.02755 =
0.02525 -0.00292 0.00934 -0.00715
AFIX 13
H12 2 0.275397 0.059965 0.255701 11.00000 -1.20000
AFIX 0
O12 5 0.208948 0.239505 0.229290 11.00000 0.02593 0.03736 =
0.02217 -0.00538 0.01045 -0.01121
C13 1 0.269330 0.291468 0.314286 11.00000 0.03451 0.03703 =
0.02542 -0.00544 0.00990 -0.00955
AFIX 13
H13 2 0.288299 0.455545 0.325282 11.00000 -1.20000
AFIX 0
O13 5 0.220526 0.320755 0.313095 11.00000 0.03732 0.03340 =
0.02292 -0.00327 0.01210 -0.00099
C14 1 0.300140 0.081333 0.349460 11.00000 0.03639 0.05858 =
0.02439 -0.00399 0.00838 0.00254
N14 4 0.275561 -0.037129 0.374661 11.00000 0.03815 0.04175 =
0.02091 -0.00198 0.00637 0.00285
C21 1 -0.039067 0.250499 0.131586 11.00000 0.03060 0.03567 =
0.03543 -0.00489 0.01623 -0.00495
C22 1 -0.048706 0.428206 0.093195 11.00000 0.04195 0.04862 =
0.04207 0.00600 0.01264 -0.01440
AFIX 43
H22 2 -0.024155 0.555655 0.096103 11.00000 -1.20000
AFIX 0
C23 1 -0.094738 0.418829 0.050192 11.00000 0.04512 0.05924 =
0.04059 0.00965 0.01004 -0.00594
AFIX 43
H23 2 -0.101430 0.541116 0.023822 11.00000 -1.20000
AFIX 0
C24 1 -0.130764 0.234502 0.045331 11.00000 0.03181 0.05524 =
0.04121 -0.00832 0.00931 -0.00134
AFIX 43
H24 2 -0.161796 0.226949 0.015630 11.00000 -1.20000
AFIX 0
C25 1 -0.120914 0.063008 0.084096 11.00000 0.03776 0.05226 =
0.06481 0.00343 0.00886 -0.01667
AFIX 43
H25 2 -0.145612 -0.063417 0.081320 11.00000 -1.20000
AFIX 0
C26 1 -0.075571 0.070336 0.127338 11.00000 0.03919 0.04761 =
0.06009 0.01495 0.01047 -0.01184
AFIX 43
H26 2 -0.069617 -0.048882 0.154094 11.00000 -1.20000
AFIX 0
C31 1 0.105455 -0.369883 0.355938 11.00000 0.04264 0.03016 =
0.02617 -0.00181 0.01361 -0.01234
C32 1 0.068375 -0.289767 0.372292 11.00000 0.05944 0.05115 =
0.04339 0.00671 0.03072 -0.00218
AFIX 43
H32 2 0.048273 -0.143573 0.357661 11.00000 -1.20000
AFIX 0
C33 1 0.061024 -0.426410 0.410409 11.00000 0.07551 0.07320 =
0.05010 0.01271 0.04107 -0.00445
AFIX 43
H33 2 0.035560 -0.372960 0.421639 11.00000 -1.20000
AFIX 0
C34 1 0.090162 -0.638615 0.432199 11.00000 0.06817 0.06308 =
0.03254 0.01011 0.01928 -0.01797
AFIX 43
H34 2 0.084903 -0.730390 0.458268 11.00000 -1.20000
AFIX 0
C35 1 0.126727 -0.715021 0.415746 11.00000 0.06067 0.04663 =
0.03321 0.01095 0.00733 -0.00696
AFIX 43
H35 2 0.146948 -0.860425 0.430706 11.00000 -1.20000
AFIX 0
C36 1 0.134697 -0.583324 0.377555 11.00000 0.04545 0.04028 =
0.03236 0.00098 0.01193 -0.00646
AFIX 43
H36 2 0.160005 -0.638986 0.366299 11.00000 -1.20000
AFIX 0
C51 1 0.290760 -0.238651 0.410280 11.00000 0.04916 0.03601 =
0.02011 -0.00542 0.00264 0.00292
C52 1 0.256018 -0.322811 0.429194 11.00000 0.05736 0.03877 =
0.02429 -0.00323 0.01064 0.00082
AFIX 43
H52 2 0.223862 -0.240489 0.419002 11.00000 -1.20000
AFIX 0
C53 1 0.267651 -0.526731 0.462988 11.00000 0.06715 0.03961 =
0.02775 -0.00317 0.00877 -0.00254
AFIX 43
H53 2 0.243406 -0.584202 0.475522 11.00000 -1.20000
AFIX 0
C54 1 0.314272 -0.644729 0.478181 11.00000 0.07910 0.03671 =
0.03215 -0.00573 0.00256 0.00296
AFIX 43
H54 2 0.322314 -0.784074 0.501246 11.00000 -1.20000
AFIX 0
C55 1 0.349217 -0.561406 0.460056 11.00000 0.05968 0.04880 =
0.03442 -0.00644 -0.00376 0.00898
AFIX 43
H55 2 0.381413 -0.643886 0.470859 11.00000 -1.20000
AFIX 0
C56 1 0.338259 -0.355970 0.425749 11.00000 0.04951 0.05059 =
0.03235 -0.00506 0.00150 0.00656
AFIX 43
H56 2 0.362686 -0.298696 0.413438 11.00000 -1.20000
AFIX 0
PART 1
N11 4 0.338698 0.415415 0.255741 10.50000 0.03244 0.02321 =
0.05139 -0.00954 0.02074 -0.01173
AFIX 43
H11 2 0.353514 0.274853 0.271474 10.50000 -1.20000
AFIX 0
O14 5 0.343613 0.043129 0.352590 10.90000 0.03535 0.08062 =
0.04043 0.01000 0.01217 0.00926
AFIX 66
C42 1 0.354719 0.807246 0.212078 10.50000 0.04239 0.04591 =
0.05507 0.00021 0.02963 -0.01373
AFIX 43
H42 2 0.320078 0.809566 0.188192 10.50000 -1.20000
AFIX 65
C41 1 0.371529 0.620748 0.249680 10.50000 0.02707 0.03601 =
0.06910 0.00355 0.02352 -0.00611
C46 1 0.422214 0.617353 0.284629 10.50000 0.03164 0.07470 =
0.13129 0.03885 0.02102 -0.00354
AFIX 43
H46 2 0.433703 0.489890 0.310328 10.50000 -1.20000
AFIX 65
C45 1 0.456088 0.800457 0.281977 10.50000 0.02716 0.06911 =
0.11726 0.01630 0.01867 -0.01544
AFIX 43
H45 2 0.490729 0.798136 0.305863 10.50000 -1.20000
AFIX 65
C44 1 0.439279 0.986956 0.244375 10.50000 0.04569 0.03803 =
0.11363 -0.01239 0.05505 -0.01589
AFIX 43
H44 2 0.462430 1.112099 0.242563 10.50000 -1.20000
AFIX 65
C43 1 0.388594 0.990354 0.209426 10.50000 0.06410 0.04673 =
0.08532 0.01199 0.04168 -0.01538
AFIX 43
H43 2 0.377105 1.117818 0.183727 10.50000 -1.20000
AFIX 0
PART 0
PART 2
N11A 4 0.340134 0.438483 0.267418 10.50000 0.02509 0.04761 =
0.04391 -0.01071 0.01335 -0.00337
AFIX 43
H11A 2 0.351287 0.325303 0.292157 10.50000 -1.20000
AFIX 0
O14A 5 0.331787 -0.085114 0.344318 10.10000 0.04640
AFIX 66
C41A 1 0.377010 0.590772 0.263817 10.50000 0.03153 0.02547 =
0.06048 -0.00584 0.02342 -0.00427
C46A 1 0.424203 0.593880 0.305151 10.50000 0.02771 0.02989 =
0.11175 0.01372 0.01183 -0.00652
AFIX 43
H46A 2 0.430967 0.478426 0.332666 10.50000 -1.20000
AFIX 65
C45A 1 0.461500 0.765914 0.306227 10.50000 0.03419 0.04063 =
0.10464 0.00387 0.01655 -0.00419
AFIX 43
H45A 2 0.493754 0.768037 0.334476 10.50000 -1.20000
AFIX 65
C44A 1 0.451604 0.934841 0.265969 10.50000 0.03946 0.03128 =
0.09515 -0.00137 0.03527 -0.01263
AFIX 43
H44A 2 0.477094 1.052419 0.266704 10.50000 -1.20000
AFIX 65
C43A 1 0.404411 0.931736 0.224635 10.50000 0.05255 0.04140 =
0.07419 0.00148 0.04211 -0.01272
AFIX 43
H43A 2 0.397648 1.047191 0.197120 10.50000 -1.20000
AFIX 65
C42A 1 0.367114 0.759704 0.223559 10.50000 0.03698 0.03962 =
0.05912 0.00249 0.02634 -0.00686
AFIX 43
H42A 2 0.334859 0.757582 0.195309 10.50000 -1.20000
AFIX 0
PART 0
N2 4 0.164113 0.737002 0.174594 11.00000 0.03536 0.02471 =
0.02750 0.00269 0.01511 -0.00107
C61 1 0.070658 1.037229 0.050241 11.00000 0.04836 0.10883 =
0.04318 0.02636 0.01542 0.02351
AFIX 137
H61A 2 0.044871 1.169446 0.044922 11.00000 -1.50000
H61B 2 0.053800 0.878954 0.033981 11.00000 -1.50000
H61C 2 0.094219 1.091747 0.035105 11.00000 -1.50000
AFIX 0
C62 1 0.100161 0.993225 0.107006 11.00000 0.03561 0.04051 =
0.03469 0.00764 0.01556 0.00048
AFIX 23
H62A 2 0.076194 0.937955 0.122082 11.00000 -1.20000
H62B 2 0.115856 1.155427 0.123472 11.00000 -1.20000
AFIX 0
C63 1 0.141944 0.793038 0.118233 11.00000 0.03476 0.02686 =
0.02465 -0.00099 0.01070 -0.00506
AFIX 13
H63 2 0.125696 0.633747 0.099682 11.00000 -1.20000
AFIX 0
C64 1 0.184303 0.866582 0.101955 11.00000 0.03551 0.02688 =
0.01941 0.00099 0.00934 -0.00149
C65 1 0.213780 1.083656 0.121778 11.00000 0.04325 0.02756 =
0.02534 -0.00111 0.01688 -0.00405
AFIX 43
H65 2 0.206148 1.190614 0.144528 11.00000 -1.20000
AFIX 0
C66 1 0.253871 1.144780 0.108731 11.00000 0.04242 0.03220 =
0.03179 0.00085 0.01824 -0.00795
AFIX 43
H66 2 0.273823 1.292274 0.122665 11.00000 -1.20000
AFIX 0
C67 1 0.265024 0.989608 0.075061 11.00000 0.04329 0.04322 =
0.03179 0.00526 0.02267 -0.00091
AFIX 43
H67 2 0.292808 1.029960 0.066263 11.00000 -1.20000
AFIX 0
C68 1 0.235510 0.777043 0.054563 11.00000 0.05131 0.04138 =
0.03014 -0.00303 0.02192 0.00226
AFIX 43
H68 2 0.242553 0.672993 0.031040 11.00000 -1.20000
AFIX 0
C69 1 0.195516 0.714847 0.068249 11.00000 0.04158 0.03166 =
0.02594 -0.00351 0.01285 -0.00488
AFIX 43
H69 2 0.175691 0.566933 0.054362 11.00000 -1.20000
AFIX 0
H2A 2 0.172815 0.886260 0.192102 11.00000 0.02936
H4 2 0.145483 -0.247689 0.317906 11.00000 0.03351
H14 2 0.244436 0.016900 0.367454 11.00000 0.03552
H2B 2 0.193198 0.645294 0.183830 11.00000 0.03479
H2C 2 0.141136 0.648316 0.182482 11.00000 0.03396
H1 2 0.006923 0.158823 0.200778 11.00000 0.03976
HKLF 4
REM lawr437CuLT in C2 #5
REM R1 = 0.0364 for 6488 Fo > 4sig(Fo) and 0.0396 for all 7008 data
REM 564 parameters refined using 2 restraints
END
WGHT 0.0577 0.0193
REM Highest difference peak 0.219, deepest hole -0.159, 1-sigma level 0.029
Q1 1 0.4088 0.1814 0.3412 11.00000 0.05 0.22
Q2 1 0.2732 0.2566 0.2861 11.00000 0.05 0.16
Q3 1 0.1430 0.0038 0.2305 11.00000 0.05 0.16
Q4 1 0.2033 0.2320 0.2965 11.00000 0.05 0.15
Q5 1 0.0994 -0.0249 0.2672 11.00000 0.05 0.13
Q6 1 0.1679 0.1018 0.2712 11.00000 0.05 0.12
Q7 1 0.3795 -0.5780 0.4488 11.00000 0.05 0.12
Q8 1 0.3186 -0.2408 0.4068 11.00000 0.05 0.11
Q9 1 0.1185 -0.6178 0.4339 11.00000 0.05 0.11
Q10 1 0.2798 0.6110 0.2399 11.00000 0.05 0.11
Q11 1 0.1514 0.7589 0.1420 11.00000 0.05 0.11
Q12 1 0.0980 0.1587 0.2414 11.00000 0.05 0.11
Q13 1 0.1236 0.9149 0.1105 11.00000 0.05 0.11
Q14 1 -0.0646 0.0175 0.1721 11.00000 0.05 0.11
Q15 1 -0.0601 -0.1394 0.1415 11.00000 0.05 0.10
Q16 1 0.2282 0.2851 0.3382 11.00000 0.05 0.10
Q17 1 0.3009 -0.5335 0.4612 11.00000 0.05 0.10
Q18 1 0.2278 1.1424 0.1613 11.00000 0.05 0.10
Q19 1 0.0610 -0.0709 0.1696 11.00000 0.05 0.10
Q20 1 0.2739 0.3354 0.2501 11.00000 0.05 0.10
;
_shelx_res_checksum 80045
_shelx_fab_file
;
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-34 0 11 -1.0251 -0.0025
-34 0 12 1.4521 0.0035
-34 0 13 -1.5162 0.0012
-34 0 14 1.9417 -0.0005
-34 0 15 -2.3237 0.0010
-34 0 16 2.7466 -0.0008
-34 0 17 -3.3763 -0.0025
-33 1 7 -0.6294 -0.5473
-33 1 8 0.9668 0.7148
-33 1 9 -0.7775 -0.5625
-33 1 10 0.9291 0.3062
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-33 1 12 0.8873 -0.3309
-33 1 13 -1.0206 0.3655
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-33 1 16 2.5018 -0.1918
-33 1 17 -2.8391 -0.1563
-33 1 18 2.5728 0.3835
-33 1 20 1.9571 0.7601
-32 0 2 1.0484 0.0053
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-32 0 4 1.5950 0.0008
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-32 0 6 1.6525 -0.0010
-32 0 7 -1.5534 -0.0044
-32 0 8 1.5685 -0.0007
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-32 0 10 1.9496 0.0016
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-32 0 12 2.5687 0.0023
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-32 0 14 3.5800 0.0014
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-32 0 16 5.0945 0.0009
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-32 2 12 0.6164 1.3490
-32 2 13 -0.5980 -1.2672
-32 2 15 -0.8674 -0.5567
-32 2 16 0.8218 0.1946
-32 2 17 -1.1298 -0.0829
-32 2 18 0.9550 -0.0426
-31 1 1 -0.0497 -0.6441
-31 1 2 0.0086 0.5304
-31 1 3 -0.2389 -0.4584
-31 1 4 0.2343 0.6362
-31 1 5 -0.6292 -0.7476
-31 1 6 0.8390 1.0803
-31 1 7 -1.0270 -0.9730
-31 1 8 1.1541 0.9180
-31 1 9 -0.8867 -0.4698
-31 1 10 1.1419 0.1815
-31 1 11 -1.0279 0.0635
-31 1 12 1.8687 -0.1561
-31 1 13 -2.2473 -0.0318
-31 1 14 3.2280 0.1179
-31 1 15 -3.5743 -0.5390
-31 1 16 3.9042 0.7109
-31 1 17 -3.8539 -1.1649
-31 1 18 3.4512 1.2749
-31 1 19 -3.1591 -1.3925
-31 1 22 1.2409 0.3805
-31 1 23 -0.9928 -0.0855
-31 1 24 0.5131 0.0908
-30 0 1 -1.5041 0.0040
-30 0 2 1.6940 0.0053
-30 0 3 -2.1160 -0.0005
-30 0 4 1.8436 0.0053
-30 0 5 -1.9640 -0.0042
-30 0 6 1.5748 -0.0011
-30 0 7 -1.7653 -0.0018
-30 0 8 1.8899 -0.0058
-30 0 9 -2.1441 -0.0004
-30 0 10 2.6480 -0.0027
-30 0 11 -2.7335 -0.0005
-30 0 12 3.6341 0.0016
-30 0 13 -4.0430 0.0007
-30 0 14 5.5605 0.0024
-30 0 15 -6.4204 0.0009
-30 0 16 7.7765 0.0015
-30 0 17 -8.2603 -0.0012
-30 0 18 8.5271 0.0005
-30 0 19 -8.3346 -0.0024
-30 0 20 7.7361 -0.0008
-30 0 21 -7.2779 0.0008
-30 0 22 6.2838 -0.0042
-30 0 23 -5.5734 0.0080
-30 0 24 4.2540 -0.0082
-30 0 25 -3.2847 0.0109
-30 0 26 2.0387 -0.0061
-30 0 27 -1.3292 0.0027
-30 2 1 0.2197 -0.6290
-30 2 2 -0.2497 0.8206
-30 2 3 -0.2017 -0.7880
-30 2 4 0.5234 0.6581
-30 2 5 -0.9004 -0.2778
-30 2 6 1.0907 0.2891
-30 2 7 -0.8971 -0.3632
-30 2 8 0.9384 0.9557
-30 2 9 -0.4844 -1.4419
-30 2 10 0.7388 1.8579
-30 2 11 -0.4522 -1.9233
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29 -1 -6 1.2512 -1.3701
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29 -1 -4 0.6391 -1.2365
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31 -1 -6 0.8390 -1.0803
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31 -1 -4 0.2343 -0.6362
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32 -2 -18 0.9550 0.0426
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32 -2 -12 0.6164 -1.3490
32 -2 -11 -0.4034 1.3740
32 -2 -10 0.6486 -0.9817
32 -2 -9 -0.4483 0.5366
32 -2 -8 0.7884 -0.1836
33 -1 -20 1.9571 -0.7601
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33 -1 -18 2.5728 -0.3835
33 -1 -17 -2.8391 0.1563
33 -1 -16 2.5018 0.1918
33 -1 -15 -2.1578 -0.2703
33 -1 -14 1.6305 0.5046
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33 -1 -12 0.8873 0.3309
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33 -1 -7 -0.6294 0.5473
0 0 0 0.0 0.0
;
_shelx_fab_checksum 54613
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.253
_oxdiff_exptl_absorpt_empirical_full_min 0.737
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_(VII)
_audit_block_doi 10.5517/cc4wsc4
_database_code_depnum_ccdc_archive 'CCDC 145866'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1246/bcsj.73.2075 2000
_audit_update_record
;
2000-06-13 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
#------------------------------------------------------------------------------
_chemical_formula_weight 683.84
_chemical_formula_analytical ?
_chemical_formula_sum 'C44 H45 N1 O6 '
_chemical_formula_moiety 'C33 H32 O4, C11 H13 N1 O2'
_chemical_formula_structural ?
_chemical_melting_point ?
#------------------------------------------------------------------
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_cell_refinement
;MSC/AFC Diffractometer Control Software
;
_computing_data_reduction
;TEXSAN
(Molecular Structure Corporation, 1998)
;
_computing_structure_solution
;SHELXS97 (Sheldrick, 1997a)
;
_computing_structure_refinement TEXSAN
_computing_publication_material TEXSAN
_computing_molecular_graphics
;ORTEP-II (Johnson, 1976)
;
#------------------------------------------------------------------------------
_cell_length_a 18.536(4)
_cell_length_b 23.101(3)
_cell_length_c 8.508(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 3643.1(16)
_cell_formula_units_Z 4
_cell_measurement_temperature 296
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 13.6
_cell_measurement_theta_max 15.0
#------------------------------------------------------------------------------
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21 '
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
#------------------------------------------------------------------------------
_exptl_crystal_description prism
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.7
_exptl_crystal_size_mid 0.5
_exptl_crystal_size_min 0.3
_exptl_crystal_density_diffrn 1.247
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1456
_exptl_absorpt_coefficient_mu 0.082
_exptl_absorpt_correction_type \Y-scan
_exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min 0.976
_exptl_absorpt_correction_T_max 0.998
_exptl_special_details
;
?
;
#------------------------------------------------------------------------------
_diffrn_special_details
;
?
;
_diffrn_ambient_temperature 296
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_source 'Rigaku rotating anode'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_detector 'scintillation counter'
_diffrn_measurement_device_type 'Rigaku AFC7R'
_diffrn_measurement_method \q-2\q
_diffrn_standards_number 3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_% 0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 4 -1
0 4 -1
1 4 -1
_diffrn_reflns_number 4668
_reflns_number_total 4668
_reflns_number_gt 2179
_reflns_threshold_expression 'I > 2\s(I)'
_diffrn_reflns_av_R_equivalents 0.000
_diffrn_reflns_av_sigmaI/netI 0.110
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 29
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_theta_min 2.5
_diffrn_reflns_theta_max 27.5
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_orient_matrix_UB_11 0.00091
_diffrn_orient_matrix_UB_12 0.00596
_diffrn_orient_matrix_UB_13 -0.11650
_diffrn_orient_matrix_UB_21 -0.04119
_diffrn_orient_matrix_UB_22 -0.02764
_diffrn_orient_matrix_UB_23 -0.01196
_diffrn_orient_matrix_UB_31 -0.03486
_diffrn_orient_matrix_UB_32 0.03281
_diffrn_orient_matrix_UB_33 0.01109
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1 O 0.3194(3) 0.4725(3) 0.7243(9) 0.089(2) Uani 1.00
O2 O 0.4792(3) 0.4239(3) 0.6849(8) 0.071(2) Uani 1.00
O3 O 0.4351(2) 0.2900(2) 0.4280(6) 0.045(1) Uani 1.00
O4 O 0.5327(2) 0.3769(2) 0.4164(5) 0.037(1) Uani 1.00
O5 O 0.5846(2) 0.2054(2) 0.5838(6) 0.037(1) Uani 1.00
O6 O 0.6577(2) 0.2822(2) 0.6307(5) 0.039(1) Uani 1.00
N7 N 0.4558(3) 0.4621(3) 0.9236(8) 0.050(2) Uani 1.00
C8 C 0.3800(4) 0.4875(3) 0.6926(10) 0.051(2) Uani 1.00
C9 C 0.3967(5) 0.5330(3) 0.5776(10) 0.055(2) Uani 1.00
C10 C 0.4686(5) 0.5521(4) 0.556(1) 0.071(3) Uani 1.00
C11 C 0.4827(6) 0.5965(5) 0.445(1) 0.093(4) Uani 1.00
C12 C 0.4245(8) 0.6199(5) 0.364(1) 0.096(4) Uani 1.00
C13 C 0.3576(6) 0.6021(5) 0.388(1) 0.087(4) Uani 1.00
C14 C 0.3435(5) 0.5580(5) 0.493(1) 0.078(3) Uani 1.00
C15 C 0.4427(4) 0.4556(3) 0.772(1) 0.049(2) Uani 1.00
C16 C 0.5108(5) 0.4273(4) 0.995(1) 0.077(3) Uani 1.00
C17 C 0.4144(5) 0.4988(4) 1.027(1) 0.066(3) Uani 1.00
C18 C 0.3633(6) 0.4648(6) 1.134(1) 0.100(4) Uani 1.00
C19 C 0.4679(3) 0.2503(3) 0.5361(7) 0.034(2) Uani 1.00
C20 C 0.4355(3) 0.1901(3) 0.4906(8) 0.041(2) Uani 1.00
C21 C 0.4515(4) 0.1401(3) 0.5765(9) 0.048(2) Uani 1.00
C22 C 0.4205(4) 0.0876(3) 0.534(1) 0.055(2) Uani 1.00
C23 C 0.3725(4) 0.0841(4) 0.413(1) 0.062(3) Uani 1.00
C24 C 0.3582(4) 0.1329(4) 0.328(1) 0.059(2) Uani 1.00
C25 C 0.3882(4) 0.1851(3) 0.3648(9) 0.046(2) Uani 1.00
C26 C 0.4433(3) 0.2655(3) 0.7038(8) 0.032(2) Uani 1.00
C27 C 0.4760(4) 0.2415(3) 0.8376(9) 0.044(2) Uani 1.00
C28 C 0.4509(4) 0.2559(4) 0.9858(9) 0.052(2) Uani 1.00
C29 C 0.3957(5) 0.2935(4) 1.005(1) 0.062(3) Uani 1.00
C30 C 0.3617(4) 0.3171(4) 0.875(1) 0.059(2) Uani 1.00
C31 C 0.3854(4) 0.3036(3) 0.7263(9) 0.047(2) Uani 1.00
C32 C 0.5506(3) 0.2529(3) 0.5104(7) 0.033(2) Uani 1.00
C33 C 0.5895(3) 0.3058(3) 0.5786(7) 0.030(1) Uani 1.00
C34 C 0.6027(3) 0.3584(3) 0.4690(7) 0.033(2) Uani 1.00
C35 C 0.6383(3) 0.4099(3) 0.5548(8) 0.035(2) Uani 1.00
C36 C 0.6403(4) 0.4629(3) 0.476(1) 0.056(2) Uani 1.00
C37 C 0.6672(5) 0.5117(3) 0.552(1) 0.068(3) Uani 1.00
C38 C 0.6934(5) 0.5087(4) 0.701(1) 0.072(3) Uani 1.00
C39 C 0.6919(4) 0.4561(4) 0.778(1) 0.062(3) Uani 1.00
C40 C 0.6648(4) 0.4064(3) 0.7050(10) 0.050(2) Uani 1.00
C41 C 0.6471(3) 0.3414(3) 0.3205(8) 0.032(2) Uani 1.00
C42 C 0.6139(4) 0.3235(3) 0.1845(8) 0.042(2) Uani 1.00
C43 C 0.6526(4) 0.3070(3) 0.0561(8) 0.048(2) Uani 1.00
C44 C 0.7284(4) 0.3078(3) 0.0620(9) 0.052(2) Uani 1.00
C45 C 0.7634(4) 0.3255(3) 0.1982(9) 0.048(2) Uani 1.00
C46 C 0.7219(3) 0.3429(3) 0.3278(8) 0.036(2) Uani 1.00
C47 C 0.6595(3) 0.2216(3) 0.6027(8) 0.035(2) Uani 1.00
C48 C 0.7043(3) 0.2034(3) 0.4621(9) 0.040(2) Uani 1.00
C49 C 0.7201(4) 0.1407(3) 0.495(1) 0.054(2) Uani 1.00
C50 C 0.7354(6) 0.1396(4) 0.666(1) 0.077(3) Uani 1.00
C51 C 0.6910(4) 0.1875(3) 0.7394(9) 0.051(2) Uani 1.00
H3 H 0.4699 0.3122 0.4087 0.0545 Uiso 1.00
H4 H 0.5171 0.4014 0.4997 0.0440 Uiso 1.00
H10 H 0.5071 0.5319 0.6137 0.0928 Uiso 1.00
H11 H 0.5321 0.6121 0.4327 0.1111 Uiso 1.00
H12 H 0.4302 0.6517 0.2898 0.1237 Uiso 1.00
H13 H 0.3162 0.6204 0.3328 0.0969 Uiso 1.00
H14 H 0.2954 0.5457 0.5062 0.0941 Uiso 1.00
H16A H 0.4984 0.3869 0.9884 0.0968 Uiso 1.00
H16B H 0.5565 0.4340 0.9484 0.0968 Uiso 1.00
H16C H 0.5138 0.4373 1.1074 0.0968 Uiso 1.00
H17A H 0.4496 0.5204 1.0925 0.0789 Uiso 1.00
H17B H 0.3892 0.5275 0.9649 0.0789 Uiso 1.00
H18A H 0.3369 0.4892 1.2005 0.1166 Uiso 1.00
H18B H 0.3292 0.4435 1.0652 0.1166 Uiso 1.00
H18C H 0.3897 0.4362 1.1925 0.1166 Uiso 1.00
H21 H 0.4864 0.1415 0.6610 0.0554 Uiso 1.00
H22 H 0.4295 0.0520 0.5980 0.0667 Uiso 1.00
H23 H 0.3487 0.0484 0.3859 0.0708 Uiso 1.00
H24 H 0.3266 0.1296 0.2381 0.0673 Uiso 1.00
H25 H 0.3747 0.2185 0.3049 0.0583 Uiso 1.00
H27 H 0.5177 0.2158 0.8275 0.0521 Uiso 1.00
H28 H 0.4736 0.2385 1.0793 0.0604 Uiso 1.00
H29 H 0.3791 0.3026 1.1098 0.0705 Uiso 1.00
H30 H 0.3241 0.3451 0.8884 0.0701 Uiso 1.00
H31 H 0.3608 0.3201 0.6380 0.0592 Uiso 1.00
H32 H 0.5610 0.2512 0.3985 0.0436 Uiso 1.00
H33 H 0.5632 0.3194 0.6686 0.0361 Uiso 1.00
H36 H 0.6235 0.4655 0.3686 0.0619 Uiso 1.00
H37 H 0.6656 0.5479 0.4946 0.0749 Uiso 1.00
H38 H 0.7134 0.5432 0.7492 0.0872 Uiso 1.00
H39 H 0.7083 0.4544 0.8865 0.0770 Uiso 1.00
H40 H 0.6662 0.3691 0.7585 0.0586 Uiso 1.00
H42 H 0.5623 0.3221 0.1793 0.0475 Uiso 1.00
H43 H 0.6273 0.2938 -0.0346 0.0560 Uiso 1.00
H44 H 0.7558 0.2964 -0.0296 0.0601 Uiso 1.00
H45 H 0.8163 0.3251 0.2018 0.0551 Uiso 1.00
H46 H 0.7447 0.3563 0.4255 0.0410 Uiso 1.00
H48A H 0.6773 0.2084 0.3659 0.0471 Uiso 1.00
H48B H 0.7480 0.2257 0.4556 0.0471 Uiso 1.00
H49A H 0.7600 0.1275 0.4306 0.0638 Uiso 1.00
H49B H 0.6783 0.1171 0.4699 0.0638 Uiso 1.00
H50A H 0.7880 0.1474 0.6836 0.0988 Uiso 1.00
H50B H 0.7258 0.1026 0.7118 0.0988 Uiso 1.00
H51A H 0.7199 0.2129 0.8070 0.0582 Uiso 1.00
H51B H 0.6529 0.1714 0.8051 0.0582 Uiso 1.00
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.058(4) 0.104(5) 0.105(6) -0.013(4) -0.005(4) 0.024(5)
O2 0.073(4) 0.066(4) 0.074(4) 0.017(3) 0.025(3) -0.010(3)
O3 0.046(3) 0.043(3) 0.045(3) -0.006(2) -0.012(2) 0.014(2)
O4 0.034(2) 0.036(2) 0.040(3) 0.004(2) 0.000(2) 0.000(2)
O5 0.030(2) 0.028(2) 0.053(3) -0.004(2) 0.001(2) 0.009(2)
O6 0.037(2) 0.035(2) 0.044(3) 0.003(2) -0.009(2) -0.005(2)
N7 0.051(3) 0.043(3) 0.055(4) 0.010(3) 0.008(3) -0.004(3)
C8 0.045(4) 0.053(5) 0.055(5) -0.005(4) 0.006(4) -0.008(4)
C9 0.069(5) 0.052(4) 0.043(4) 0.000(4) 0.004(4) -0.009(4)
C10 0.089(6) 0.059(5) 0.066(6) -0.016(5) 0.001(6) 0.004(5)
C11 0.110(8) 0.075(7) 0.094(8) -0.015(6) 0.019(7) 0.013(7)
C12 0.14(1) 0.089(8) 0.063(6) 0.010(8) 0.000(8) 0.022(6)
C13 0.089(7) 0.107(8) 0.065(6) 0.018(7) -0.010(6) 0.015(6)
C14 0.068(6) 0.114(8) 0.050(5) 0.009(6) -0.005(5) -0.006(6)
C15 0.046(4) 0.037(4) 0.066(5) 0.001(3) 0.017(4) 0.002(4)
C16 0.058(5) 0.080(6) 0.095(8) 0.012(5) -0.016(5) 0.016(6)
C17 0.063(5) 0.069(5) 0.065(6) 0.004(4) 0.007(5) -0.018(5)
C18 0.088(7) 0.129(10) 0.082(7) -0.006(7) 0.037(6) -0.030(7)
C19 0.037(3) 0.031(3) 0.034(3) -0.005(3) -0.008(3) 0.003(3)
C20 0.036(3) 0.048(4) 0.039(4) -0.003(3) 0.008(3) -0.006(3)
C21 0.052(4) 0.037(4) 0.055(5) -0.007(3) -0.010(4) 0.013(4)
C22 0.042(4) 0.043(4) 0.080(6) -0.006(3) 0.002(4) 0.007(4)
C23 0.052(5) 0.052(5) 0.082(6) -0.015(4) 0.004(5) -0.019(5)
C24 0.049(4) 0.073(6) 0.055(5) -0.015(4) -0.004(4) -0.013(5)
C25 0.048(4) 0.048(4) 0.042(4) -0.014(3) -0.006(4) -0.004(3)
C26 0.030(3) 0.030(3) 0.037(3) -0.003(3) -0.002(3) 0.002(3)
C27 0.038(3) 0.049(4) 0.045(4) 0.000(3) 0.013(3) -0.006(4)
C28 0.052(4) 0.060(5) 0.043(4) 0.002(4) 0.007(4) 0.009(4)
C29 0.079(6) 0.060(5) 0.048(5) -0.011(5) 0.024(5) -0.014(4)
C30 0.050(4) 0.056(5) 0.070(6) 0.007(4) 0.017(4) -0.014(4)
C31 0.041(4) 0.046(4) 0.055(5) -0.003(3) -0.003(4) -0.002(4)
C32 0.039(3) 0.031(3) 0.029(3) -0.001(3) 0.003(3) 0.002(3)
C33 0.033(3) 0.031(3) 0.027(3) 0.004(3) 0.003(3) 0.001(3)
C34 0.039(3) 0.032(3) 0.029(3) 0.002(3) 0.006(3) 0.002(3)
C35 0.031(3) 0.027(3) 0.049(4) 0.000(3) 0.007(3) -0.002(3)
C36 0.063(5) 0.041(4) 0.065(5) -0.008(4) 0.013(4) -0.001(4)
C37 0.075(6) 0.031(4) 0.097(8) -0.016(4) 0.030(6) -0.014(5)
C38 0.064(5) 0.055(6) 0.098(8) -0.018(4) 0.026(6) -0.040(6)
C39 0.055(5) 0.069(6) 0.064(6) -0.016(4) -0.004(4) -0.039(5)
C40 0.052(4) 0.044(4) 0.053(5) -0.003(4) -0.004(4) -0.006(4)
C41 0.039(3) 0.025(3) 0.033(3) 0.003(3) 0.011(3) 0.005(3)
C42 0.048(4) 0.046(4) 0.031(4) 0.002(3) -0.001(3) 0.003(3)
C43 0.063(5) 0.056(4) 0.027(3) -0.006(4) 0.003(3) -0.002(3)
C44 0.072(5) 0.050(4) 0.035(4) 0.005(4) 0.019(4) 0.004(4)
C45 0.048(4) 0.047(4) 0.050(4) -0.002(3) 0.019(4) 0.009(4)
C46 0.032(3) 0.039(3) 0.037(4) -0.004(3) 0.000(3) -0.002(3)
C47 0.042(3) 0.031(3) 0.032(3) -0.001(3) -0.006(3) -0.003(3)
C48 0.032(3) 0.041(4) 0.048(4) -0.002(3) 0.004(3) 0.004(3)
C49 0.051(4) 0.044(4) 0.066(5) 0.001(3) 0.015(4) -0.006(4)
C50 0.096(7) 0.060(6) 0.074(7) 0.026(5) -0.007(6) 0.002(5)
C51 0.061(5) 0.044(4) 0.046(4) 0.010(4) -0.014(4) 0.008(4)
#------------------------------------------------------------------------------
_refine_special_details
;
?
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00378|Fo|^2^]'
_refine_ls_hydrogen_treatment noref
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack ?
_refine_ls_number_reflns 4668
_refine_ls_number_parameters 460
_refine_ls_number_restraints 0
_refine_ls_number_constraints 0
_refine_ls_R_factor_all 0.186
_refine_ls_R_factor_gt 0.060
_refine_ls_wR_factor_ref 0.125
_refine_ls_goodness_of_fit_ref 1.07
_refine_ls_shift/su_max 0.02
_refine_ls_shift/su_mean 0.0020
_refine_diff_density_min -0.60
_refine_diff_density_max 0.60
#------------------------------------------------------------------------------
_geom_special_details
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.206(9) 1_555 1_555 yes
O2 C15 1.244(9) 1_555 1_555 yes
O3 C19 1.434(8) 1_555 1_555 no
O3 H3 0.840 1_555 1_555 no
O4 C34 1.437(7) 1_555 1_555 no
O4 H4 0.952 1_555 1_555 no
O5 C32 1.411(7) 1_555 1_555 no
O5 C47 1.447(7) 1_555 1_555 no
O6 C33 1.447(7) 1_555 1_555 no
O6 C47 1.419(7) 1_555 1_555 no
N7 C15 1.32(1) 1_555 1_555 yes
N7 C16 1.43(1) 1_555 1_555 yes
N7 C17 1.441(10) 1_555 1_555 yes
C8 C9 1.47(1) 1_555 1_555 yes
C8 C15 1.53(1) 1_555 1_555 yes
C9 C10 1.42(1) 1_555 1_555 yes
C9 C14 1.35(1) 1_555 1_555 yes
C10 C11 1.41(1) 1_555 1_555 yes
C10 H10 0.985 1_555 1_555 no
C11 C12 1.39(2) 1_555 1_555 yes
C11 H11 0.990 1_555 1_555 no
C12 C13 1.32(2) 1_555 1_555 yes
C12 H12 0.974 1_555 1_555 no
C13 C14 1.38(1) 1_555 1_555 yes
C13 H13 0.993 1_555 1_555 no
C14 H14 0.943 1_555 1_555 no
C16 H16A 0.964 1_555 1_555 no
C16 H16B 0.948 1_555 1_555 no
C16 H16C 0.984 1_555 1_555 no
C17 C18 1.53(1) 1_555 1_555 yes
C17 H17A 0.994 1_555 1_555 no
C17 H17B 0.966 1_555 1_555 no
C18 H18A 0.934 1_555 1_555 no
C18 H18B 0.995 1_555 1_555 no
C18 H18C 0.961 1_555 1_555 no
C19 C20 1.563(9) 1_555 1_555 no
C19 C26 1.538(9) 1_555 1_555 no
C19 C32 1.548(9) 1_555 1_555 no
C20 C21 1.399(9) 1_555 1_555 no
C20 C25 1.388(10) 1_555 1_555 no
C21 C22 1.390(10) 1_555 1_555 no
C21 H21 0.967 1_555 1_555 no
C22 C23 1.36(1) 1_555 1_555 no
C22 H22 0.998 1_555 1_555 no
C23 C24 1.36(1) 1_555 1_555 no
C23 H23 0.964 1_555 1_555 no
C24 C25 1.37(1) 1_555 1_555 no
C24 H24 0.969 1_555 1_555 no
C25 H25 0.957 1_555 1_555 no
C26 C27 1.403(10) 1_555 1_555 no
C26 C31 1.401(9) 1_555 1_555 no
C27 C28 1.38(1) 1_555 1_555 no
C27 H27 0.980 1_555 1_555 no
C28 C29 1.35(1) 1_555 1_555 no
C28 H28 0.986 1_555 1_555 no
C29 C30 1.39(1) 1_555 1_555 no
C29 H29 0.965 1_555 1_555 no
C30 C31 1.38(1) 1_555 1_555 no
C30 H30 0.957 1_555 1_555 no
C31 H31 0.958 1_555 1_555 no
C32 C33 1.533(9) 1_555 1_555 no
C32 H32 0.972 1_555 1_555 no
C33 C34 1.551(8) 1_555 1_555 no
C33 H33 0.960 1_555 1_555 no
C34 C35 1.543(9) 1_555 1_555 no
C34 C41 1.559(9) 1_555 1_555 no
C35 C36 1.397(10) 1_555 1_555 no
C35 C40 1.37(1) 1_555 1_555 no
C36 C37 1.39(1) 1_555 1_555 no
C36 H36 0.966 1_555 1_555 no
C37 C38 1.36(2) 1_555 1_555 no
C37 H37 0.968 1_555 1_555 no
C38 C39 1.38(1) 1_555 1_555 no
C38 H38 0.971 1_555 1_555 no
C39 C40 1.40(1) 1_555 1_555 no
C39 H39 0.969 1_555 1_555 no
C40 H40 0.973 1_555 1_555 no
C41 C42 1.374(10) 1_555 1_555 no
C41 C46 1.387(9) 1_555 1_555 no
C42 C43 1.361(10) 1_555 1_555 no
C42 H42 0.958 1_555 1_555 no
C43 C44 1.41(1) 1_555 1_555 no
C43 H43 0.953 1_555 1_555 no
C44 C45 1.39(1) 1_555 1_555 no
C44 H44 0.967 1_555 1_555 no
C45 C46 1.403(10) 1_555 1_555 no
C45 H45 0.982 1_555 1_555 no
C46 H46 0.984 1_555 1_555 no
C47 C48 1.516(9) 1_555 1_555 no
C47 C51 1.522(9) 1_555 1_555 no
C48 C49 1.50(1) 1_555 1_555 no
C48 H48A 0.967 1_555 1_555 no
C48 H48B 0.961 1_555 1_555 no
C49 C50 1.48(1) 1_555 1_555 no
C49 H49A 0.970 1_555 1_555 no
C49 H49B 0.971 1_555 1_555 no
C50 C51 1.51(1) 1_555 1_555 no
C50 H50A 1.004 1_555 1_555 no
C50 H50B 0.956 1_555 1_555 no
C51 H51A 0.980 1_555 1_555 no
C51 H51B 0.975 1_555 1_555 no
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 O3 H3 101.0 1_555 1_555 1_555 no
C34 O4 H4 102.6 1_555 1_555 1_555 no
C32 O5 C47 106.0(4) 1_555 1_555 1_555 no
C33 O6 C47 109.9(5) 1_555 1_555 1_555 no
C15 N7 C16 118.8(7) 1_555 1_555 1_555 yes
C15 N7 C17 124.2(7) 1_555 1_555 1_555 yes
C16 N7 C17 116.7(8) 1_555 1_555 1_555 yes
O1 C8 C9 123.6(8) 1_555 1_555 1_555 yes
O1 C8 C15 117.9(8) 1_555 1_555 1_555 yes
C9 C8 C15 118.5(7) 1_555 1_555 1_555 yes
C8 C9 C10 120.7(8) 1_555 1_555 1_555 yes
C8 C9 C14 120.4(8) 1_555 1_555 1_555 yes
C10 C9 C14 118.9(8) 1_555 1_555 1_555 yes
C9 C10 C11 119.2(9) 1_555 1_555 1_555 yes
C9 C10 H10 117.8 1_555 1_555 1_555 no
C11 C10 H10 122.9 1_555 1_555 1_555 no
C10 C11 C12 117.9(10) 1_555 1_555 1_555 yes
C10 C11 H11 120 1_555 1_555 1_555 no
C12 C11 H11 121 1_555 1_555 1_555 no
C11 C12 C13 121(1) 1_555 1_555 1_555 yes
C11 C12 H12 122 1_555 1_555 1_555 no
C13 C12 H12 115 1_555 1_555 1_555 no
C12 C13 C14 120.5(10) 1_555 1_555 1_555 yes
C12 C13 H13 121 1_555 1_555 1_555 no
C14 C13 H13 118 1_555 1_555 1_555 no
C9 C14 C13 121.5(9) 1_555 1_555 1_555 yes
C9 C14 H14 120 1_555 1_555 1_555 no
C13 C14 H14 118 1_555 1_555 1_555 no
O2 C15 N7 123.4(8) 1_555 1_555 1_555 yes
O2 C15 C8 115.5(8) 1_555 1_555 1_555 yes
N7 C15 C8 121.1(7) 1_555 1_555 1_555 yes
N7 C16 H16A 110.4 1_555 1_555 1_555 no
N7 C16 H16B 111.5 1_555 1_555 1_555 no
N7 C16 H16C 108.8 1_555 1_555 1_555 no
H16A C16 H16B 110.2 1_555 1_555 1_555 no
H16A C16 H16C 107.3 1_555 1_555 1_555 no
H16B C16 H16C 108.6 1_555 1_555 1_555 no
N7 C17 C18 113.0(8) 1_555 1_555 1_555 yes
N7 C17 H17A 106.8 1_555 1_555 1_555 no
N7 C17 H17B 109.3 1_555 1_555 1_555 no
C18 C17 H17A 109.0 1_555 1_555 1_555 no
C18 C17 H17B 112.1 1_555 1_555 1_555 no
H17A C17 H17B 106.3 1_555 1_555 1_555 no
C17 C18 H18A 112 1_555 1_555 1_555 no
C17 C18 H18B 107.1 1_555 1_555 1_555 no
C17 C18 H18C 110.3 1_555 1_555 1_555 no
H18A C18 H18B 108 1_555 1_555 1_555 no
H18A C18 H18C 111 1_555 1_555 1_555 no
H18B C18 H18C 106 1_555 1_555 1_555 no
O3 C19 C20 104.3(5) 1_555 1_555 1_555 no
O3 C19 C26 108.9(5) 1_555 1_555 1_555 no
O3 C19 C32 107.7(5) 1_555 1_555 1_555 no
C20 C19 C26 108.5(5) 1_555 1_555 1_555 no
C20 C19 C32 112.4(5) 1_555 1_555 1_555 no
C26 C19 C32 114.5(5) 1_555 1_555 1_555 no
C19 C20 C21 121.6(6) 1_555 1_555 1_555 no
C19 C20 C25 120.5(6) 1_555 1_555 1_555 no
C21 C20 C25 117.9(6) 1_555 1_555 1_555 no
C20 C21 C22 119.9(7) 1_555 1_555 1_555 no
C20 C21 H21 120.2 1_555 1_555 1_555 no
C22 C21 H21 119.8 1_555 1_555 1_555 no
C21 C22 C23 121.1(7) 1_555 1_555 1_555 no
C21 C22 H22 120.6 1_555 1_555 1_555 no
C23 C22 H22 118.1 1_555 1_555 1_555 no
C22 C23 C24 118.5(7) 1_555 1_555 1_555 no
C22 C23 H23 122.2 1_555 1_555 1_555 no
C24 C23 H23 119.3 1_555 1_555 1_555 no
C23 C24 C25 122.1(7) 1_555 1_555 1_555 no
C23 C24 H24 118.3 1_555 1_555 1_555 no
C25 C24 H24 119.6 1_555 1_555 1_555 no
C20 C25 C24 120.4(7) 1_555 1_555 1_555 no
C20 C25 H25 120.6 1_555 1_555 1_555 no
C24 C25 H25 119.0 1_555 1_555 1_555 no
C19 C26 C27 122.4(5) 1_555 1_555 1_555 no
C19 C26 C31 119.8(6) 1_555 1_555 1_555 no
C27 C26 C31 117.8(6) 1_555 1_555 1_555 no
C26 C27 C28 119.9(6) 1_555 1_555 1_555 no
C26 C27 H27 120.6 1_555 1_555 1_555 no
C28 C27 H27 119.5 1_555 1_555 1_555 no
C27 C28 C29 121.4(7) 1_555 1_555 1_555 no
C27 C28 H28 119.5 1_555 1_555 1_555 no
C29 C28 H28 119.1 1_555 1_555 1_555 no
C28 C29 C30 119.9(7) 1_555 1_555 1_555 no
C28 C29 H29 119.7 1_555 1_555 1_555 no
C30 C29 H29 120.4 1_555 1_555 1_555 no
C29 C30 C31 120.0(7) 1_555 1_555 1_555 no
C29 C30 H30 120.1 1_555 1_555 1_555 no
C31 C30 H30 119.7 1_555 1_555 1_555 no
C26 C31 C30 120.9(7) 1_555 1_555 1_555 no
C26 C31 H31 120.5 1_555 1_555 1_555 no
C30 C31 H31 118.5 1_555 1_555 1_555 no
O5 C32 C19 110.5(5) 1_555 1_555 1_555 no
O5 C32 C33 104.1(5) 1_555 1_555 1_555 no
O5 C32 H32 108.2 1_555 1_555 1_555 no
C19 C32 C33 116.3(5) 1_555 1_555 1_555 no
C19 C32 H32 109.5 1_555 1_555 1_555 no
C33 C32 H32 108.0 1_555 1_555 1_555 no
O6 C33 C32 103.1(4) 1_555 1_555 1_555 no
O6 C33 C34 110.0(5) 1_555 1_555 1_555 no
O6 C33 H33 108.8 1_555 1_555 1_555 no
C32 C33 C34 118.1(5) 1_555 1_555 1_555 no
C32 C33 H33 108.8 1_555 1_555 1_555 no
C34 C33 H33 107.7 1_555 1_555 1_555 no
O4 C34 C33 106.2(5) 1_555 1_555 1_555 no
O4 C34 C35 107.7(5) 1_555 1_555 1_555 no
O4 C34 C41 107.4(5) 1_555 1_555 1_555 no
C33 C34 C35 112.8(5) 1_555 1_555 1_555 no
C33 C34 C41 111.9(5) 1_555 1_555 1_555 no
C35 C34 C41 110.5(5) 1_555 1_555 1_555 no
C34 C35 C36 117.3(6) 1_555 1_555 1_555 no
C34 C35 C40 123.2(6) 1_555 1_555 1_555 no
C36 C35 C40 119.4(7) 1_555 1_555 1_555 no
C35 C36 C37 119.9(8) 1_555 1_555 1_555 no
C35 C36 H36 120.0 1_555 1_555 1_555 no
C37 C36 H36 120.1 1_555 1_555 1_555 no
C36 C37 C38 121.2(8) 1_555 1_555 1_555 no
C36 C37 H37 117 1_555 1_555 1_555 no
C38 C37 H37 121.5 1_555 1_555 1_555 no
C37 C38 C39 118.8(8) 1_555 1_555 1_555 no
C37 C38 H38 119 1_555 1_555 1_555 no
C39 C38 H38 121 1_555 1_555 1_555 no
C38 C39 C40 121.0(9) 1_555 1_555 1_555 no
C38 C39 H39 118.9 1_555 1_555 1_555 no
C40 C39 H39 120.1 1_555 1_555 1_555 no
C35 C40 C39 119.7(8) 1_555 1_555 1_555 no
C35 C40 H40 119.8 1_555 1_555 1_555 no
C39 C40 H40 120.5 1_555 1_555 1_555 no
C34 C41 C42 121.4(5) 1_555 1_555 1_555 no
C34 C41 C46 119.1(6) 1_555 1_555 1_555 no
C42 C41 C46 119.5(6) 1_555 1_555 1_555 no
C41 C42 C43 121.6(6) 1_555 1_555 1_555 no
C41 C42 H42 119.8 1_555 1_555 1_555 no
C43 C42 H42 118.6 1_555 1_555 1_555 no
C42 C43 C44 119.7(7) 1_555 1_555 1_555 no
C42 C43 H43 118.7 1_555 1_555 1_555 no
C44 C43 H43 121.6 1_555 1_555 1_555 no
C43 C44 C45 120.0(7) 1_555 1_555 1_555 no
C43 C44 H44 119.5 1_555 1_555 1_555 no
C45 C44 H44 120.5 1_555 1_555 1_555 no
C44 C45 C46 118.9(6) 1_555 1_555 1_555 no
C44 C45 H45 119.4 1_555 1_555 1_555 no
C46 C45 H45 121.7 1_555 1_555 1_555 no
C41 C46 C45 120.4(7) 1_555 1_555 1_555 no
C41 C46 H46 118.3 1_555 1_555 1_555 no
C45 C46 H46 121.3 1_555 1_555 1_555 no
O5 C47 O6 104.6(5) 1_555 1_555 1_555 no
O5 C47 C48 111.5(5) 1_555 1_555 1_555 no
O5 C47 C51 108.6(5) 1_555 1_555 1_555 no
O6 C47 C48 114.8(5) 1_555 1_555 1_555 no
O6 C47 C51 113.0(5) 1_555 1_555 1_555 no
C48 C47 C51 104.4(5) 1_555 1_555 1_555 no
C47 C48 C49 103.1(6) 1_555 1_555 1_555 no
C47 C48 H48A 110.5 1_555 1_555 1_555 no
C47 C48 H48B 111.0 1_555 1_555 1_555 no
C49 C48 H48A 112.1 1_555 1_555 1_555 no
C49 C48 H48B 111.3 1_555 1_555 1_555 no
H48A C48 H48B 108.8 1_555 1_555 1_555 no
C48 C49 C50 103.8(7) 1_555 1_555 1_555 no
C48 C49 H49A 110.1 1_555 1_555 1_555 no
C48 C49 H49B 110.1 1_555 1_555 1_555 no
C50 C49 H49A 113.9 1_555 1_555 1_555 no
C50 C49 H49B 111.2 1_555 1_555 1_555 no
H49A C49 H49B 107.7 1_555 1_555 1_555 no
C49 C50 C51 106.8(7) 1_555 1_555 1_555 no
C49 C50 H50A 109.3 1_555 1_555 1_555 no
C49 C50 H50B 112.4 1_555 1_555 1_555 no
C51 C50 H50A 109.5 1_555 1_555 1_555 no
C51 C50 H50B 112.5 1_555 1_555 1_555 no
H50A C50 H50B 106.3 1_555 1_555 1_555 no
C47 C51 C50 105.7(6) 1_555 1_555 1_555 no
C47 C51 H51A 110.4 1_555 1_555 1_555 no
C47 C51 H51B 110.9 1_555 1_555 1_555 no
C50 C51 H51A 112.6 1_555 1_555 1_555 no
C50 C51 H51B 110.7 1_555 1_555 1_555 no
H51A C51 H51B 106.7 1_555 1_555 1_555 no
#------------------------------------------------------------------------------
loop_
_geom_hbond_atom_site_label_D #ActaC
_geom_hbond_atom_site_label_H #ActaC
_geom_hbond_atom_site_label_A #ActaC
_geom_hbond_distance_DH #ActaC
_geom_hbond_distance_HA #ActaC
_geom_hbond_distance_DA #ActaC
_geom_hbond_angle_DHA #ActaC
_geom_hbond_site_symmetry_A #ActaC
O3 H3 O4 0.840 1.897 2.705(6) 161.1 .
O4 H4 O2 0.952 1.802 2.717(7) 160.3 .
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_(VII')
_audit_block_doi 10.5517/cc4wsd5
_database_code_depnum_ccdc_archive 'CCDC 145867'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1246/bcsj.73.2075 2000
_audit_update_record
;
2000-06-13 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
#------------------------------------------------------------------------------
_chemical_formula_weight 683.84
_chemical_formula_analytical ?
_chemical_formula_sum 'C44 H45 N1 O6'
_chemical_formula_moiety 'C33 H32 O4, C11 H13 N1 O2'
_chemical_formula_structural ?
_chemical_melting_point ?
#------------------------------------------------------------------------------
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_cell_refinement
;MSC/AFC Diffractometer Control Software
;
_computing_data_reduction
;TEXSAN
(Molecular Structure Corporation, 1998)
;
_computing_structure_solution
;SHELXS97 (Sheldrick, 1997a)
;
_computing_structure_refinement TEXSAN
_computing_publication_material TEXSAN
_computing_molecular_graphics
;ORTEP-II (Johnson, 1976)
;
#------------------------------------------------------------------------------
_cell_length_a 18.496(4)
_cell_length_b 23.466(4)
_cell_length_c 8.523(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 3699.0(19)
_cell_formula_units_Z 4
_cell_measurement_temperature 296
_cell_measurement_reflns_used 23
_cell_measurement_theta_min 10.5
_cell_measurement_theta_max 13.4
#------------------------------------------------------------------------------
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21 '
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
#------------------------------------------------------------------------------
_exptl_crystal_description prism
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.7
_exptl_crystal_size_mid 0.5
_exptl_crystal_size_min 0.3
_exptl_crystal_density_diffrn 1.228
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1456
_exptl_absorpt_coefficient_mu 0.081
_exptl_absorpt_correction_type \Y-scan
_exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min 0.946
_exptl_absorpt_correction_T_max 0.976
_exptl_special_details
;
?
;
#------------------------------------------------------------------------------
_diffrn_special_details
;
?
;
_diffrn_ambient_temperature 296
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_source 'Rigaku rotating anode'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_detector 'scintillation counter'
_diffrn_measurement_device_type 'Rigaku AFC7R'
_diffrn_measurement_method \q-2\q
_diffrn_standards_number 3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_% 1.5
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 -2 1
-3 2 1
0 0 2
_diffrn_reflns_number 4741
_reflns_number_total 4741
_reflns_number_gt 1154
_reflns_threshold_expression 'I > 2\s(I)'
_diffrn_reflns_av_R_equivalents 0.000
_diffrn_reflns_av_sigmaI/netI 0.265
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 30
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_theta_min 2.5
_diffrn_reflns_theta_max 27.5
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_orient_matrix_UB_11 0.00103
_diffrn_orient_matrix_UB_12 0.00583
_diffrn_orient_matrix_UB_13 0.11618
_diffrn_orient_matrix_UB_21 0.04092
_diffrn_orient_matrix_UB_22 -0.02770
_diffrn_orient_matrix_UB_23 0.00883
_diffrn_orient_matrix_UB_31 0.03537
_diffrn_orient_matrix_UB_32 0.03187
_diffrn_orient_matrix_UB_33 -0.01360
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
O1 O 0.318(2) 0.475(1) 0.703(4) 0.20(1) Uiso 1.00
O2 O 0.475(1) 0.427(1) 0.681(3) 0.145(8) Uiso 1.00
O3 O 0.4371(6) 0.2905(5) 0.430(1) 0.036(3) Uiso 1.00
O4 O 0.5323(7) 0.3740(5) 0.411(2) 0.050(4) Uiso 1.00
O5 O 0.5865(6) 0.2070(5) 0.583(1) 0.045(3) Uiso 1.00
O6 O 0.6577(6) 0.2846(4) 0.630(1) 0.033(3) Uiso 1.00
N7 N 0.455(1) 0.461(1) 0.918(3) 0.117(8) Uiso 1.00
C8 C 0.3801 0.4877 0.6933 0.1024 Uiso 0.60
C8* C 0.383(2) 0.503(2) 0.735(6) 0.14(2) Uiso 0.40
C9 C 0.398(2) 0.532(1) 0.579(4) 0.116(9) Uiso 1.00
C10 C 0.461(2) 0.553(2) 0.562(5) 0.14(1) Uiso 1.00
C11 C 0.486(2) 0.593(2) 0.444(5) 0.17(1) Uiso 1.00
C12 C 0.429(2) 0.624(2) 0.380(5) 0.15(1) Uiso 1.00
C13 C 0.358(2) 0.603(1) 0.395(4) 0.122(10) Uiso 1.00
C14 C 0.344(2) 0.564(1) 0.492(4) 0.124(10) Uiso 1.00
C15 C 0.437(2) 0.456(1) 0.771(4) 0.097(9) Uiso 1.00
C16 C 0.5107 0.4267 0.9954 0.1563 Uiso 0.60
C16* C 0.496(8) 0.449(7) 1.06(1) 0.26(4) Uiso 0.40
C17 C 0.4149 0.4995 1.0276 0.1327 Uiso 0.60
C17* C 0.399(4) 0.506(3) 0.916(7) 0.17(2) Uiso 0.40
C18 C 0.3632 0.4644 1.1352 0.1891 Uiso 0.60
C18* C 0.341(6) 0.492(4) 1.04(1) 0.18(2) Uiso 0.40
C19 C 0.466(1) 0.2511(8) 0.536(2) 0.040(5) Uiso 1.00
C20 C 0.4385(10) 0.1918(8) 0.497(2) 0.040(5) Uiso 1.00
C21 C 0.451(1) 0.1430(9) 0.580(3) 0.054(6) Uiso 1.00
C22 C 0.421(1) 0.088(1) 0.534(3) 0.078(7) Uiso 1.00
C23 C 0.375(1) 0.088(1) 0.406(3) 0.079(7) Uiso 1.00
C24 C 0.359(1) 0.1339(10) 0.331(3) 0.061(6) Uiso 1.00
C25 C 0.387(1) 0.1860(9) 0.368(2) 0.052(6) Uiso 1.00
C26 C 0.4443(10) 0.2652(7) 0.712(2) 0.032(5) Uiso 1.00
C27 C 0.478(1) 0.2399(8) 0.839(2) 0.039(5) Uiso 1.00
C28 C 0.453(1) 0.2577(8) 0.987(2) 0.045(5) Uiso 1.00
C29 C 0.395(1) 0.2918(8) 1.015(2) 0.043(5) Uiso 1.00
C30 C 0.364(1) 0.3160(9) 0.882(3) 0.056(6) Uiso 1.00
C31 C 0.389(1) 0.3033(9) 0.726(2) 0.057(6) Uiso 1.00
C32 C 0.5514(9) 0.2522(8) 0.511(2) 0.032(4) Uiso 1.00
C33 C 0.5920(8) 0.3049(7) 0.579(2) 0.022(4) Uiso 1.00
C34 C 0.6056(10) 0.3589(8) 0.473(2) 0.038(5) Uiso 1.00
C35 C 0.6371(9) 0.4090(7) 0.549(2) 0.027(4) Uiso 1.00
C36 C 0.640(1) 0.4609(10) 0.478(3) 0.063(6) Uiso 1.00
C37 C 0.666(1) 0.5092(10) 0.551(3) 0.078(7) Uiso 1.00
C38 C 0.688(1) 0.505(1) 0.694(3) 0.075(7) Uiso 1.00
C39 C 0.688(1) 0.4587(10) 0.779(3) 0.066(7) Uiso 1.00
C40 C 0.663(1) 0.4086(9) 0.701(3) 0.068(7) Uiso 1.00
C41 C 0.648(1) 0.3420(8) 0.322(2) 0.039(5) Uiso 1.00
C42 C 0.612(1) 0.3258(9) 0.185(3) 0.055(6) Uiso 1.00
C43 C 0.653(1) 0.3085(9) 0.057(3) 0.059(6) Uiso 1.00
C44 C 0.726(1) 0.3113(9) 0.058(3) 0.059(6) Uiso 1.00
C45 C 0.762(1) 0.3277(8) 0.201(2) 0.050(6) Uiso 1.00
C46 C 0.7217(9) 0.3437(7) 0.328(2) 0.022(4) Uiso 1.00
C47 C 0.6569(10) 0.2257(7) 0.598(2) 0.032(5) Uiso 1.00
C48 C 0.7033(10) 0.2054(8) 0.462(2) 0.042(5) Uiso 1.00
C49 C 0.723(1) 0.144(1) 0.489(3) 0.077(7) Uiso 1.00
C50 C 0.739(2) 0.146(1) 0.664(4) 0.106(9) Uiso 1.00
C51 C 0.693(1) 0.1957(9) 0.739(3) 0.065(6) Uiso 1.00
H3 H 0.4503 0.3278 0.3680 0.0448 Uiso 1.00
H4 H 0.5194 0.4003 0.4675 0.0600 Uiso 1.00
H10 H 0.4973 0.5414 0.6445 0.1628 Uiso 1.00
H11 H 0.5361 0.5965 0.4046 0.1963 Uiso 1.00
H12 H 0.4383 0.6606 0.3253 0.1776 Uiso 1.00
H13 H 0.3187 0.6209 0.3297 0.1432 Uiso 1.00
H14 H 0.2937 0.5534 0.5059 0.1488 Uiso 1.00
H16A H 0.4967 0.3873 0.9906 0.1876 Uiso 0.60
H16B H 0.5561 0.4317 0.9424 0.1876 Uiso 0.60
H16C H 0.5156 0.4381 1.1031 0.1876 Uiso 0.60
H17A H 0.4487 0.5199 1.0920 0.1592 Uiso 0.60
H17B H 0.3869 0.5261 0.9674 0.1592 Uiso 0.60
H18A H 0.3377 0.4898 1.2041 0.2269 Uiso 0.60
H18B H 0.3292 0.4440 1.0715 0.2269 Uiso 0.60
H18C H 0.3909 0.4379 1.1963 0.2269 Uiso 0.60
H21 H 0.4818 0.1447 0.6695 0.0652 Uiso 1.00
H22 H 0.4315 0.0540 0.5873 0.0924 Uiso 1.00
H23 H 0.3533 0.0528 0.3710 0.0916 Uiso 1.00
H24 H 0.3258 0.1319 0.2400 0.0669 Uiso 1.00
H25 H 0.3724 0.2195 0.3102 0.0643 Uiso 1.00
H27 H 0.5164 0.2121 0.8265 0.0458 Uiso 1.00
H28 H 0.4782 0.2432 1.0772 0.0547 Uiso 1.00
H29 H 0.3770 0.2994 1.1183 0.0499 Uiso 1.00
H30 H 0.3256 0.3426 0.8954 0.0658 Uiso 1.00
H31 H 0.3661 0.3212 0.6369 0.0713 Uiso 1.00
H32 H 0.5610 0.2501 0.4001 0.0388 Uiso 1.00
H33 H 0.5662 0.3177 0.6697 0.0279 Uiso 1.00
H36 H 0.6242 0.4644 0.3725 0.0744 Uiso 1.00
H37 H 0.6663 0.5449 0.4986 0.0959 Uiso 1.00
H38 H 0.7069 0.5397 0.7425 0.0858 Uiso 1.00
H39 H 0.7026 0.4577 0.8869 0.0770 Uiso 1.00
H40 H 0.6647 0.3729 0.7552 0.0817 Uiso 1.00
H42 H 0.5597 0.3259 0.1822 0.0665 Uiso 1.00
H43 H 0.6283 0.2950 -0.0354 0.0708 Uiso 1.00
H44 H 0.7535 0.3025 -0.0345 0.0710 Uiso 1.00
H45 H 0.8146 0.3261 0.2067 0.0600 Uiso 1.00
H46 H 0.7454 0.3569 0.4213 0.0287 Uiso 1.00
H48A H 0.6769 0.2091 0.3652 0.0502 Uiso 1.00
H48B H 0.7465 0.2283 0.4559 0.0502 Uiso 1.00
H49A H 0.6846 0.1182 0.4641 0.0965 Uiso 1.00
H49B H 0.7657 0.1327 0.4293 0.0965 Uiso 1.00
H50A H 0.7262 0.1112 0.7119 0.1241 Uiso 1.00
H50B H 0.7892 0.1543 0.6805 0.1241 Uiso 1.00
H51A H 0.7230 0.2218 0.7946 0.0744 Uiso 1.00
H51B H 0.6568 0.1804 0.8079 0.0744 Uiso 1.00
#------------------------------------------------------------------------------
_refine_special_details
;
?
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.01000|Fo|^2^]'
_refine_ls_hydrogen_treatment noref
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack ?
_refine_ls_number_reflns 1154
_refine_ls_number_parameters 205
_refine_ls_number_restraints 10
_refine_ls_number_constraints 0
_refine_ls_R_factor_gt 0.113
_refine_ls_wR_factor_ref 0.154
_refine_ls_goodness_of_fit_ref 1.29
_refine_ls_shift/su_max 0.02
_refine_ls_shift/su_mean 0.0010
_refine_diff_density_min -0.41
_refine_diff_density_max 0.47
#------------------------------------------------------------------------------
_geom_special_details
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.19 1_555 1_555 yes
O1 C8* 1.40(3) 1_555 1_555 yes
O2 C15 1.25(4) 1_555 1_555 no
O3 C19 1.40(2) 1_555 1_555 no
O3 H3 1.051 1_555 1_555 no
O4 C34 1.50(2) 1_555 1_555 no
O4 H4 0.819 1_555 1_555 no
O5 C32 1.39(2) 1_555 1_555 no
O5 C47 1.38(2) 1_555 1_555 no
O6 C33 1.37(2) 1_555 1_555 no
O6 C47 1.41(2) 1_555 1_555 no
N7 C15 1.31(2) 1_555 1_555 yes
N7 C16 1.46 1_555 1_555 yes
N7 C16* 1.46(3) 1_555 1_555 yes
N7 C17 1.50 1_555 1_555 yes
N7 C17* 1.49(3) 1_555 1_555 yes
C8 C9 1.47 1_555 1_555 yes
C8 C15 1.44 1_555 1_555 yes
C8* C9 1.52(3) 1_555 1_555 yes
C8* C15 1.51(3) 1_555 1_555 yes
C8* C17* 1.57(3) 1_555 1_555 yes
C9 C10 1.27(5) 1_555 1_555 yes
C9 C14 1.45(5) 1_555 1_555 yes
C10 C11 1.44(5) 1_555 1_555 yes
C10 H10 1.017 1_555 1_555 no
C11 C12 1.39(6) 1_555 1_555 yes
C11 H11 0.991 1_555 1_555 no
C12 C13 1.41(5) 1_555 1_555 yes
C12 H12 0.996 1_555 1_555 no
C13 C14 1.27(4) 1_555 1_555 yes
C13 H13 0.998 1_555 1_555 no
C14 H14 0.968 1_555 1_555 no
C16 H16A 0.961 1_555 1_555 no
C16 H16B 0.961 1_555 1_555 no
C16 H16C 0.960 1_555 1_555 no
C17 C18 1.560 1_555 1_555 yes
C17 H17A 0.960 1_555 1_555 no
C17 H17B 0.960 1_555 1_555 no
C17* C18* 1.51(3) 1_555 1_555 yes
C18 H18A 0.961 1_555 1_555 no
C18 H18B 0.959 1_555 1_555 no
C18 H18C 0.959 1_555 1_555 no
C19 C20 1.51(3) 1_555 1_555 no
C19 C26 1.59(3) 1_555 1_555 no
C19 C32 1.60(3) 1_555 1_555 no
C20 C21 1.37(3) 1_555 1_555 no
C20 C25 1.46(3) 1_555 1_555 no
C21 C22 1.45(3) 1_555 1_555 no
C21 H21 0.951 1_555 1_555 no
C22 C23 1.38(4) 1_555 1_555 no
C22 H22 0.944 1_555 1_555 no
C23 C24 1.29(3) 1_555 1_555 no
C23 H23 0.966 1_555 1_555 no
C24 C25 1.37(3) 1_555 1_555 no
C24 H24 0.983 1_555 1_555 no
C25 H25 0.965 1_555 1_555 no
C26 C27 1.38(3) 1_555 1_555 no
C26 C31 1.37(3) 1_555 1_555 no
C27 C28 1.41(3) 1_555 1_555 no
C27 H27 0.969 1_555 1_555 no
C28 C29 1.36(3) 1_555 1_555 no
C28 H28 0.959 1_555 1_555 no
C29 C30 1.39(3) 1_555 1_555 no
C29 H29 0.961 1_555 1_555 no
C30 C31 1.43(3) 1_555 1_555 no
C30 H30 0.959 1_555 1_555 no
C31 H31 0.965 1_555 1_555 no
C32 C33 1.56(3) 1_555 1_555 no
C32 H32 0.961 1_555 1_555 no
C33 C34 1.58(3) 1_555 1_555 no
C33 H33 0.960 1_555 1_555 no
C34 C35 1.46(3) 1_555 1_555 no
C34 C41 1.55(3) 1_555 1_555 no
C35 C36 1.36(3) 1_555 1_555 no
C35 C40 1.38(3) 1_555 1_555 no
C36 C37 1.38(3) 1_555 1_555 no
C36 H36 0.949 1_555 1_555 no
C37 C38 1.29(4) 1_555 1_555 no
C37 H37 0.948 1_555 1_555 no
C38 C39 1.31(3) 1_555 1_555 no
C38 H38 0.975 1_555 1_555 no
C39 C40 1.42(3) 1_555 1_555 no
C39 H39 0.961 1_555 1_555 no
C40 H40 0.956 1_555 1_555 no
C41 C42 1.39(3) 1_555 1_555 no
C41 C46 1.37(3) 1_555 1_555 no
C42 C43 1.39(3) 1_555 1_555 no
C42 H42 0.960 1_555 1_555 no
C43 C44 1.37(3) 1_555 1_555 no
C43 H43 0.958 1_555 1_555 no
C44 C45 1.44(3) 1_555 1_555 no
C44 H44 0.958 1_555 1_555 no
C45 C46 1.37(3) 1_555 1_555 no
C45 H45 0.969 1_555 1_555 no
C46 H46 0.962 1_555 1_555 no
C47 C48 1.52(3) 1_555 1_555 no
C47 C51 1.54(3) 1_555 1_555 no
C48 C49 1.51(3) 1_555 1_555 no
C48 H48A 0.959 1_555 1_555 no
C48 H48B 0.966 1_555 1_555 no
C49 C50 1.52(4) 1_555 1_555 no
C49 H49A 0.956 1_555 1_555 no
C49 H49B 0.972 1_555 1_555 no
C50 C51 1.58(4) 1_555 1_555 no
C50 H50A 0.956 1_555 1_555 no
C50 H50B 0.951 1_555 1_555 no
C51 H51A 0.954 1_555 1_555 no
C51 H51B 0.956 1_555 1_555 no
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 O3 H3 142 1_555 1_555 1_555 no
C34 O4 H4 103 1_555 1_555 1_555 no
C32 O5 C47 103(1) 1_555 1_555 1_555 no
C33 O6 C47 105(1) 1_555 1_555 1_555 no
C15 N7 C16 124 1_555 1_555 1_555 yes
C15 N7 C16* 156(8) 1_555 1_555 1_555 yes
C15 N7 C17 121 1_555 1_555 1_555 yes
C15 N7 C17* 82(3) 1_555 1_555 1_555 yes
C16 N7 C17 113 1_555 1_555 1_555 yes
C16* N7 C17* 120(8) 1_555 1_555 1_555 yes
O1 C8 C9 116 1_555 1_555 1_555 yes
O1 C8 C15 122 1_555 1_555 1_555 yes
C9 C8 C15 120 1_555 1_555 1_555 yes
O1 C8* C9 101(3) 1_555 1_555 1_555 yes
O1 C8* C15 104(3) 1_555 1_555 1_555 yes
O1 C8* C17* 111(5) 1_555 1_555 1_555 yes
C9 C8* C15 112(4) 1_555 1_555 1_555 yes
C9 C8* C17* 143(5) 1_555 1_555 1_555 yes
C15 C8* C17* 73(3) 1_555 1_555 1_555 yes
C8 C9 C10 124(3) 1_555 1_555 1_555 yes
C8 C9 C14 122(3) 1_555 1_555 1_555 yes
C8* C9 C10 116(4) 1_555 1_555 1_555 yes
C8* C9 C14 123(3) 1_555 1_555 1_555 yes
C10 C9 C14 112(3) 1_555 1_555 1_555 yes
C9 C10 C11 128(4) 1_555 1_555 1_555 yes
C9 C10 H10 114 1_555 1_555 1_555 no
C11 C10 H10 116 1_555 1_555 1_555 no
C10 C11 C12 111(4) 1_555 1_555 1_555 yes
C10 C11 H11 126 1_555 1_555 1_555 no
C12 C11 H11 121 1_555 1_555 1_555 no
C11 C12 C13 119(4) 1_555 1_555 1_555 yes
C11 C12 H12 120 1_555 1_555 1_555 no
C13 C12 H12 119 1_555 1_555 1_555 no
C12 C13 C14 119(4) 1_555 1_555 1_555 yes
C12 C13 H13 119 1_555 1_555 1_555 no
C14 C13 H13 121 1_555 1_555 1_555 no
C9 C14 C13 124(4) 1_555 1_555 1_555 yes
C9 C14 H14 118 1_555 1_555 1_555 no
C13 C14 H14 116 1_555 1_555 1_555 no
O2 C15 N7 119(3) 1_555 1_555 1_555 yes
O2 C15 C8 114 1_555 1_555 1_555 yes
O2 C15 C8* 130(3) 1_555 1_555 1_555 yes
N7 C15 C8 125 1_555 1_555 1_555 yes
N7 C15 C8* 107(3) 1_555 1_555 1_555 yes
N7 C16 H16A 109 1_555 1_555 1_555 no
N7 C16 H16B 109 1_555 1_555 1_555 no
N7 C16 H16C 110 1_555 1_555 1_555 no
H16A C16 H16B 109 1_555 1_555 1_555 no
H16A C16 H16C 110 1_555 1_555 1_555 no
H16B C16 H16C 109 1_555 1_555 1_555 no
N7 C17 C18 111 1_555 1_555 1_555 yes
N7 C17 H17A 109 1_555 1_555 1_555 no
N7 C17 H17B 109 1_555 1_555 1_555 no
C18 C17 H17A 109 1_555 1_555 1_555 no
C18 C17 H17B 109 1_555 1_555 1_555 no
H17A C17 H17B 109 1_555 1_555 1_555 no
N7 C17* C8* 96(3) 1_555 1_555 1_555 yes
N7 C17* C18* 109(7) 1_555 1_555 1_555 yes
C8* C17* C18* 121(8) 1_555 1_555 1_555 yes
C17 C18 H18A 109 1_555 1_555 1_555 no
C17 C18 H18B 109 1_555 1_555 1_555 no
C17 C18 H18C 110 1_555 1_555 1_555 no
H18A C18 H18B 110 1_555 1_555 1_555 no
H18A C18 H18C 109 1_555 1_555 1_555 no
H18B C18 H18C 110 1_555 1_555 1_555 no
O3 C19 C20 110(1) 1_555 1_555 1_555 no
O3 C19 C26 112(1) 1_555 1_555 1_555 no
O3 C19 C32 106(1) 1_555 1_555 1_555 no
C20 C19 C26 108(1) 1_555 1_555 1_555 no
C20 C19 C32 108(1) 1_555 1_555 1_555 no
C26 C19 C32 111(1) 1_555 1_555 1_555 no
C19 C20 C21 126(1) 1_555 1_555 1_555 no
C19 C20 C25 117(1) 1_555 1_555 1_555 no
C21 C20 C25 115(1) 1_555 1_555 1_555 no
C20 C21 C22 122(2) 1_555 1_555 1_555 no
C20 C21 H21 118 1_555 1_555 1_555 no
C22 C21 H21 118 1_555 1_555 1_555 no
C21 C22 C23 116(2) 1_555 1_555 1_555 no
C21 C22 H22 122 1_555 1_555 1_555 no
C23 C22 H22 120 1_555 1_555 1_555 no
C22 C23 C24 122(2) 1_555 1_555 1_555 no
C22 C23 H23 120 1_555 1_555 1_555 no
C24 C23 H23 117 1_555 1_555 1_555 no
C23 C24 C25 122(2) 1_555 1_555 1_555 no
C23 C24 H24 119 1_555 1_555 1_555 no
C25 C24 H24 117 1_555 1_555 1_555 no
C20 C25 C24 120(2) 1_555 1_555 1_555 no
C20 C25 H25 119 1_555 1_555 1_555 no
C24 C25 H25 120 1_555 1_555 1_555 no
C19 C26 C27 122(1) 1_555 1_555 1_555 no
C19 C26 C31 114(1) 1_555 1_555 1_555 no
C27 C26 C31 123(1) 1_555 1_555 1_555 no
C26 C27 C28 115(1) 1_555 1_555 1_555 no
C26 C27 H27 122 1_555 1_555 1_555 no
C28 C27 H27 122 1_555 1_555 1_555 no
C27 C28 C29 125(2) 1_555 1_555 1_555 no
C27 C28 H28 116 1_555 1_555 1_555 no
C29 C28 H28 117 1_555 1_555 1_555 no
C28 C29 C30 115(2) 1_555 1_555 1_555 no
C28 C29 H29 122 1_555 1_555 1_555 no
C30 C29 H29 122 1_555 1_555 1_555 no
C29 C30 C31 122(2) 1_555 1_555 1_555 no
C29 C30 H30 118 1_555 1_555 1_555 no
C31 C30 H30 118 1_555 1_555 1_555 no
C26 C31 C30 117(2) 1_555 1_555 1_555 no
C26 C31 H31 122 1_555 1_555 1_555 no
C30 C31 H31 120 1_555 1_555 1_555 no
O5 C32 C19 113(1) 1_555 1_555 1_555 no
O5 C32 C33 102(1) 1_555 1_555 1_555 no
O5 C32 H32 108 1_555 1_555 1_555 no
C19 C32 C33 116(1) 1_555 1_555 1_555 no
C19 C32 H32 108 1_555 1_555 1_555 no
C33 C32 H32 108 1_555 1_555 1_555 no
O6 C33 C32 105(1) 1_555 1_555 1_555 no
O6 C33 C34 108(1) 1_555 1_555 1_555 no
O6 C33 H33 107 1_555 1_555 1_555 no
C32 C33 C34 120(1) 1_555 1_555 1_555 no
C32 C33 H33 108 1_555 1_555 1_555 no
C34 C33 H33 106 1_555 1_555 1_555 no
O4 C34 C33 104(1) 1_555 1_555 1_555 no
O4 C34 C35 109(1) 1_555 1_555 1_555 no
O4 C34 C41 102(1) 1_555 1_555 1_555 no
C33 C34 C35 117(1) 1_555 1_555 1_555 no
C33 C34 C41 110(1) 1_555 1_555 1_555 no
C35 C34 C41 111(1) 1_555 1_555 1_555 no
C34 C35 C36 122(1) 1_555 1_555 1_555 no
C34 C35 C40 123(1) 1_555 1_555 1_555 no
C36 C35 C40 114(2) 1_555 1_555 1_555 no
C35 C36 C37 123(2) 1_555 1_555 1_555 no
C35 C36 H36 119(2) 1_555 1_555 1_555 no
C37 C36 H36 117(2) 1_555 1_555 1_555 no
C36 C37 C38 118(2) 1_555 1_555 1_555 no
C36 C37 H37 121 1_555 1_555 1_555 no
C38 C37 H37 120 1_555 1_555 1_555 no
C37 C38 C39 125(2) 1_555 1_555 1_555 no
C37 C38 H38 117 1_555 1_555 1_555 no
C39 C38 H38 117 1_555 1_555 1_555 no
C38 C39 C40 115(2) 1_555 1_555 1_555 no
C38 C39 H39 123 1_555 1_555 1_555 no
C40 C39 H39 121 1_555 1_555 1_555 no
C35 C40 C39 122(2) 1_555 1_555 1_555 no
C35 C40 H40 117 1_555 1_555 1_555 no
C39 C40 H40 119 1_555 1_555 1_555 no
C34 C41 C42 121(1) 1_555 1_555 1_555 no
C34 C41 C46 117(1) 1_555 1_555 1_555 no
C42 C41 C46 120(2) 1_555 1_555 1_555 no
C41 C42 C43 118(2) 1_555 1_555 1_555 no
C41 C42 H42 120 1_555 1_555 1_555 no
C43 C42 H42 121 1_555 1_555 1_555 no
C42 C43 C44 121(2) 1_555 1_555 1_555 no
C42 C43 H43 119 1_555 1_555 1_555 no
C44 C43 H43 119 1_555 1_555 1_555 no
C43 C44 C45 118(2) 1_555 1_555 1_555 no
C43 C44 H44 120 1_555 1_555 1_555 no
C45 C44 H44 120 1_555 1_555 1_555 no
C44 C45 C46 119(2) 1_555 1_555 1_555 no
C44 C45 H45 119 1_555 1_555 1_555 no
C46 C45 H45 121 1_555 1_555 1_555 no
C41 C46 C45 120(2) 1_555 1_555 1_555 no
C41 C46 H46 119 1_555 1_555 1_555 no
C45 C46 H46 119 1_555 1_555 1_555 no
O5 C47 O6 109(1) 1_555 1_555 1_555 no
O5 C47 C48 111(1) 1_555 1_555 1_555 no
O5 C47 C51 109(1) 1_555 1_555 1_555 no
O6 C47 C48 116(1) 1_555 1_555 1_555 no
O6 C47 C51 107(1) 1_555 1_555 1_555 no
C48 C47 C51 102(1) 1_555 1_555 1_555 no
C47 C48 C49 108(1) 1_555 1_555 1_555 no
C47 C48 H48A 109 1_555 1_555 1_555 no
C47 C48 H48B 109 1_555 1_555 1_555 no
C49 C48 H48A 110 1_555 1_555 1_555 no
C49 C48 H48B 109 1_555 1_555 1_555 no
H48A C48 H48B 109 1_555 1_555 1_555 no
C48 C49 C50 99(2) 1_555 1_555 1_555 no
C48 C49 H49A 112 1_555 1_555 1_555 no
C48 C49 H49B 111 1_555 1_555 1_555 no
C50 C49 H49A 113 1_555 1_555 1_555 no
C50 C49 H49B 111 1_555 1_555 1_555 no
H49A C49 H49B 108 1_555 1_555 1_555 no
C49 C50 C51 108(2) 1_555 1_555 1_555 no
C49 C50 H50A 109 1_555 1_555 1_555 no
C49 C50 H50B 110 1_555 1_555 1_555 no
C51 C50 H50A 108 1_555 1_555 1_555 no
C51 C50 H50B 109 1_555 1_555 1_555 no
H50A C50 H50B 110 1_555 1_555 1_555 no
C47 C51 C50 104(2) 1_555 1_555 1_555 no
C47 C51 H51A 110 1_555 1_555 1_555 no
C47 C51 H51B 110 1_555 1_555 1_555 no
C50 C51 H51A 110 1_555 1_555 1_555 no
C50 C51 H51B 110 1_555 1_555 1_555 no
H51A C51 H51B 110 1_555 1_555 1_555 no
loop_
_geom_hbond_atom_site_label_D #ActaC
_geom_hbond_atom_site_label_H #ActaC
_geom_hbond_atom_site_label_A #ActaC
_geom_hbond_distance_DH #ActaC
_geom_hbond_distance_HA #ActaC
_geom_hbond_distance_DA #ActaC
_geom_hbond_angle_DHA #ActaC
_geom_hbond_site_symmetry_A #ActaC
O3 H3 O4 1.051 1.90 2.64(2) 124 .
O4 H4 O2 0.819 2.09 2.82(4) 148 .
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_lawr435cult
_database_code_depnum_ccdc_archive 'CCDC 1844601'
_audit_update_record
;
2018-05-22 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date 2018-05-21
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelxl_version_number 2014-3
_chemical_name_common ?
_chemical_name_systematic
;
?
;
_chemical_formula_moiety 'C32 H28 B N4 O8, C5 H14 N'
_chemical_formula_sum 'C37 H42 B N5 O8'
_chemical_formula_weight 695.56
_chemical_absolute_configuration ad
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_H-M_alt 'P 1 21 1'
_space_group_name_Hall 'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a 5.56240(9)
_cell_length_b 19.1848(3)
_cell_length_c 16.7363(3)
_cell_angle_alpha 90
_cell_angle_beta 95.1248(15)
_cell_angle_gamma 90
_cell_volume 1778.85(5)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 6861
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 75.4550
_cell_measurement_theta_min 4.5960
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 0.752
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.66324
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.299
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description needle
_exptl_crystal_F_000 736
_exptl_crystal_size_max 0.8
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.05
_exptl_special_details
;
?
;
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0245
_diffrn_reflns_av_unetI/netI 0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_k_min -22
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 10205
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full 66.500
_diffrn_reflns_theta_max 67.497
_diffrn_reflns_theta_min 4.610
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 100.00(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w 36.00 134.00 1.00 30.00 -- 110.57 -45.00 120.00 98
2 \w -66.00 25.00 1.00 5.00 -- -40.45 37.00 -60.00 91
3 \w -54.00 34.00 1.00 5.00 -- -40.45 57.00 150.00 88
4 \w 33.00 98.00 1.00 5.00 -- 40.45-125.00 60.00 65
5 \w 83.00 156.00 1.00 30.00 -- 110.57 45.00 90.00 73
6 \w 119.00 145.00 1.00 30.00 -- 110.57 45.00 60.00 26
7 \w 83.00 112.00 1.00 30.00 -- 110.57 45.00 60.00 29
8 \w 61.00 167.00 1.00 30.00 -- 110.57 15.00 30.00 106
9 \w 80.00 178.00 1.00 30.00 -- 110.57 61.00 -90.00 98
10 \w 114.00 143.00 1.00 30.00 -- 110.57 111.00-150.00 29
11 \w 104.00 161.00 1.00 30.00 -- 110.57 111.00-180.00 57
12 \w 28.00 102.00 1.00 30.00 -- 110.57 -94.00 -60.00 74
13 \w 75.00 108.00 1.00 30.00 -- 110.57 -94.00-180.00 33
14 \w 28.00 103.00 1.00 30.00 -- 110.57 -94.00 120.00 75
15 \w -105.00 -13.00 1.00 5.00 -- -40.45 -57.00 0.00 92
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.0181820000
_diffrn_orient_matrix_UB_12 -0.0384854000
_diffrn_orient_matrix_UB_13 -0.0800197000
_diffrn_orient_matrix_UB_21 0.2017992000
_diffrn_orient_matrix_UB_22 -0.0465240000
_diffrn_orient_matrix_UB_23 0.0402167000
_diffrn_orient_matrix_UB_31 -0.1905243000
_diffrn_orient_matrix_UB_32 -0.0528993000
_diffrn_orient_matrix_UB_33 0.0228802000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage 0.908
_reflns_Friedel_fraction_full 0.966
_reflns_Friedel_fraction_max 0.965
_reflns_number_gt 6008
_reflns_number_total 6296
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 68.13
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max 0.148
_refine_diff_density_min -0.181
_refine_diff_density_rms 0.032
_refine_ls_abs_structure_details
;
Flack x determined using 2746 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack 0.10(8)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.011
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 569
_refine_ls_number_reflns 6296
_refine_ls_number_restraints 7
_refine_ls_R_factor_all 0.0322
_refine_ls_R_factor_gt 0.0300
_refine_ls_restrained_S_all 1.011
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.1014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0702
_refine_ls_wR_factor_ref 0.0714
_refine_special_details
;
?
;
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H,H,H,
H) groups
At 1.5 times of:
All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Rigid body (RIGU) restrains
C56A, C56, C55, C55A
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63C)=Sof(H63D)=1-FVAR(1)
Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63A)=Sof(H63B)=FVAR(1)
Fixed Sof: C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5) H24(0.5) C25(0.5)
H25(0.5) C26(0.5) H26(0.5) C22A(0.5) H22A(0.5) C23A(0.5) H23A(0.5) C24A(0.5)
H24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5) H26A(0.5) H54(0.75) H54A(0.25)
C55(0.66667) H55(0.66667) C55A(0.33333) H55A(0.33333) C56(0.66667)
H56(0.66667) C56A(0.33333) H56A(0.33333) H2AA(0.6) H2AB(0.6) H2AC(0.6)
H2BD(0.4) H2BE(0.4) H2BF(0.4) H61A(0.6) H61B(0.6) H61C(0.6) H61D(0.4)
H61E(0.4) H61F(0.4) H64A(0.6) H64B(0.6) H64C(0.4) H64D(0.4) C65(0.33333)
H65A(0.33333) H65B(0.33333) H65C(0.33333) C65B(0.33333) H65D(0.33333)
H65E(0.33333) H65F(0.33333) C65C(0.33333) H65G(0.33333) H65H(0.33333)
H65I(0.33333)
4.a Ternary CH refined with riding coordinates:
C2(H2), C3(H3), C12(H12), C13(H13), C62(H62), C62A(H62A)
4.b Secondary CH2 refined with riding coordinates:
C63(H63A,H63B), C63A(H63C,H63D), C64(H64A,H64B), C64(H64C,H64D)
4.c Aromatic/amide H refined with riding coordinates:
C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C22A(H22A), C23A(H23A),
C24A(H24A), C25A(H25A), C26A(H26A), C32(H32), C33(H33), C34(H34), C35(H35),
C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53),
C54(H54), C54(H54A), C55(H55), C55A(H55A), C56(H56), C56A(H56A)
4.d Fitted hexagon refined as free rotating group:
C21(C22,C23,C24,C25,C26)
4.e Idealised Me refined as rotating group:
N2(H2AA,H2AB,H2AC), N2(H2BD,H2BE,H2BF), C61(H61A,H61B,H61C), C61(H61D,H61E,
H61F), C65(H65A,H65B,H65C), C65B(H65D,H65E,H65F), C65C(H65G,H65H,H65I)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9382(3) 0.08442(9) -0.00773(10) 0.0248(3) Uani 1 1 d . . . . .
O2 O 0.8576(3) 0.13316(8) 0.14045(9) 0.0193(3) Uani 1 1 d . . . . .
O3 O 0.4470(3) 0.12619(8) 0.15661(9) 0.0204(3) Uani 1 1 d . . . . .
O4 O 0.3716(3) 0.26512(9) 0.01369(10) 0.0297(4) Uani 1 1 d . . . . .
O11 O 1.1337(3) -0.01117(9) 0.30817(10) 0.0273(4) Uani 1 1 d . . . . .
O12 O 0.7313(3) 0.04767(8) 0.23266(9) 0.0191(3) Uani 1 1 d . . . . .
O13 O 0.7125(3) 0.16450(8) 0.27048(9) 0.0228(3) Uani 1 1 d . . . . .
O14 O 0.6380(3) 0.11020(9) 0.47075(10) 0.0273(4) Uani 1 1 d . . . . .
N1 N 0.7094(4) 0.17250(11) -0.06842(12) 0.0250(4) Uani 1 1 d . . . . .
H1 H 0.614(6) 0.2054(19) -0.059(2) 0.034(8) Uiso 1 1 d . . . . .
N4 N 0.2281(3) 0.24983(10) 0.13701(12) 0.0202(4) Uani 1 1 d . . . . .
H4 H 0.204(6) 0.2173(18) 0.170(2) 0.027(7) Uiso 1 1 d . . . . .
N11 N 0.9988(3) 0.00671(11) 0.43179(12) 0.0219(4) Uani 1 1 d . . . . .
H11 H 0.888(6) 0.0294(17) 0.451(2) 0.029(8) Uiso 1 1 d . . . . .
N14 N 0.4511(3) 0.19377(10) 0.38856(12) 0.0212(4) Uani 1 1 d . . . . .
H14 H 0.457(6) 0.2127(17) 0.344(2) 0.029(8) Uiso 1 1 d . . . . .
C1 C 0.8101(4) 0.13627(12) -0.00454(13) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.7408(3) 0.16688(12) 0.07429(12) 0.0183(4) Uani 1 1 d . . . . .
H2 H 0.7835 0.2175 0.0765 0.022 Uiso 1 1 calc R . . . .
C3 C 0.4636(4) 0.15842(12) 0.08255(13) 0.0195(4) Uani 1 1 d . . . . .
H3 H 0.3912 0.1274 0.0388 0.023 Uiso 1 1 calc R . . . .
C4 C 0.3474(4) 0.23035(12) 0.07413(14) 0.0218(4) Uani 1 1 d . . . . .
C11 C 0.9825(4) 0.01029(11) 0.35099(13) 0.0197(4) Uani 1 1 d . . . . .
C12 C 0.7533(4) 0.04812(11) 0.31661(13) 0.0182(4) Uani 1 1 d . . . . .
H12 H 0.6074 0.0268 0.3375 0.022 Uiso 1 1 calc R . . . .
C13 C 0.7751(4) 0.12695(11) 0.34124(13) 0.0192(4) Uani 1 1 d . . . . .
H13 H 0.9465 0.1375 0.3608 0.023 Uiso 1 1 calc R . . . .
C14 C 0.6134(4) 0.14293(11) 0.40756(13) 0.0201(4) Uani 1 1 d . . . . .
C21 C 0.7158(4) 0.15688(13) -0.15129(13) 0.0282(5) Uani 1 1 d . . . . .
C22 C 0.8729(9) 0.1104(3) -0.1834(2) 0.029(2) Uani 0.5 1 d G . P A 1
H22 H 0.9841 0.0843 -0.1489 0.034 Uiso 0.5 1 calc R . P A 1
C23 C 0.8675(14) 0.1022(4) -0.2661(3) 0.032(3) Uani 0.5 1 d G . P A 1
H23 H 0.9749 0.0704 -0.2881 0.038 Uiso 0.5 1 calc R . P A 1
C24 C 0.7049(15) 0.1403(4) -0.31659(15) 0.035(3) Uani 0.5 1 d G . P A 1
H24 H 0.7012 0.1347 -0.3731 0.042 Uiso 0.5 1 calc R . P A 1
C25 C 0.5477(13) 0.1868(4) -0.28443(18) 0.053(2) Uani 0.5 1 d G . P A 1
H25 H 0.4366 0.2129 -0.3189 0.064 Uiso 0.5 1 calc R . P A 1
C26 C 0.5532(8) 0.1951(2) -0.2018(2) 0.0417(18) Uani 0.5 1 d G . P A 1
H26 H 0.4458 0.2268 -0.1798 0.050 Uiso 0.5 1 calc R . P A 1
C22A C 0.9231(15) 0.1289(4) -0.1776(4) 0.0260(17) Uani 0.5 1 d . . P A 2
H22A H 1.0606 0.1206 -0.1409 0.031 Uiso 0.5 1 calc R . P A 2
C23A C 0.928(3) 0.1131(6) -0.2573(6) 0.040(3) Uani 0.5 1 d . . P A 2
H23A H 1.0745 0.0973 -0.2763 0.048 Uiso 0.5 1 calc R . P A 2
C24A C 0.725(2) 0.1196(8) -0.3109(5) 0.040(2) Uani 0.5 1 d . . P A 2
H24A H 0.7277 0.1078 -0.3659 0.048 Uiso 0.5 1 calc R . P A 2
C25A C 0.5240(13) 0.1432(6) -0.2821(4) 0.055(2) Uani 0.5 1 d . . P A 2
H25A H 0.3830 0.1495 -0.3178 0.066 Uiso 0.5 1 calc R . P A 2
C26A C 0.5150(13) 0.1587(6) -0.2022(5) 0.056(3) Uani 0.5 1 d . . P A 2
H26A H 0.3652 0.1708 -0.1828 0.067 Uiso 0.5 1 calc R . P A 2
C31 C 0.1040(4) 0.31314(12) 0.14633(13) 0.0202(4) Uani 1 1 d . . . . .
C32 C 0.1746(4) 0.37505(13) 0.11185(15) 0.0274(5) Uani 1 1 d . . . . .
H32 H 0.3075 0.3756 0.0799 0.033 Uiso 1 1 calc R . . . .
C33 C 0.0488(5) 0.43618(13) 0.12457(16) 0.0325(5) Uani 1 1 d . . . . .
H33 H 0.0968 0.4785 0.1012 0.039 Uiso 1 1 calc R . . . .
C34 C -0.1455(5) 0.43598(13) 0.17086(16) 0.0318(5) Uani 1 1 d . . . . .
H34 H -0.2316 0.4778 0.1787 0.038 Uiso 1 1 calc R . . . .
C35 C -0.2137(4) 0.37412(13) 0.20584(15) 0.0274(5) Uani 1 1 d . . . . .
H35 H -0.3458 0.3739 0.2381 0.033 Uiso 1 1 calc R . . . .
C36 C -0.0900(4) 0.31286(12) 0.19385(14) 0.0217(4) Uani 1 1 d . . . . .
H36 H -0.1371 0.2707 0.2179 0.026 Uiso 1 1 calc R . . . .
C41 C 1.1945(4) -0.01690(11) 0.48460(14) 0.0207(4) Uani 1 1 d . . . . .
C42 C 1.3786(4) -0.05856(12) 0.45997(14) 0.0232(4) Uani 1 1 d . . . . .
H42 H 1.3778 -0.0726 0.4055 0.028 Uiso 1 1 calc R . . . .
C43 C 1.5644(4) -0.07953(13) 0.51633(16) 0.0292(5) Uani 1 1 d . . . . .
H43 H 1.6908 -0.1080 0.4998 0.035 Uiso 1 1 calc R . . . .
C44 C 1.5676(4) -0.05960(14) 0.59580(16) 0.0306(5) Uani 1 1 d . . . . .
H44 H 1.6957 -0.0739 0.6336 0.037 Uiso 1 1 calc R . . . .
C45 C 1.3819(5) -0.01852(14) 0.61978(15) 0.0294(5) Uani 1 1 d . . . . .
H45 H 1.3827 -0.0047 0.6743 0.035 Uiso 1 1 calc R . . . .
C46 C 1.1947(4) 0.00264(12) 0.56451(15) 0.0259(5) Uani 1 1 d . . . . .
H46 H 1.0671 0.0304 0.5814 0.031 Uiso 1 1 calc R . . . .
C51 C 0.2766(4) 0.22240(12) 0.43494(14) 0.0222(4) Uani 1 1 d . . . . .
C52 C 0.1241(4) 0.27326(12) 0.39935(16) 0.0270(5) Uani 1 1 d . . . . .
H52 H 0.1441 0.2885 0.3463 0.032 Uiso 1 1 calc R . . . .
C53 C -0.0564(4) 0.30184(12) 0.44076(18) 0.0321(6) Uani 1 1 d . . . . .
H53 H -0.1595 0.3366 0.4160 0.039 Uiso 1 1 calc R . . . .
C54 C -0.0874(5) 0.28045(15) 0.5166(2) 0.0398(7) Uani 1 1 d . . . . .
H54 H -0.2014 0.3022 0.5475 0.048 Uiso 0.75 1 calc R . P B 1
H54A H -0.2361 0.2906 0.5380 0.048 Uiso 0.25 1 calc R . P C 2
C55 C 0.0529(12) 0.2262(4) 0.5466(4) 0.0246(13) Uani 0.6667 1 d . U P D 1
H55 H 0.0208 0.2070 0.5969 0.030 Uiso 0.6667 1 calc R . P D 1
C55A C 0.104(3) 0.2412(9) 0.5687(9) 0.042(4) Uani 0.3333 1 d . U P D 2
H55A H 0.1136 0.2396 0.6256 0.051 Uiso 0.3333 1 calc R . P D 2
C56 C 0.2422(18) 0.1971(6) 0.5068(6) 0.0269(18) Uani 0.6667 1 d . U P D 1
H56 H 0.3411 0.1610 0.5305 0.032 Uiso 0.6667 1 calc R . P D 1
C56A C 0.261(5) 0.2088(12) 0.5237(13) 0.040(6) Uani 0.3333 1 d . U P D 2
H56A H 0.3678 0.1753 0.5493 0.048 Uiso 0.3333 1 calc R . P D 2
B1 B 0.6883(4) 0.11769(12) 0.20060(14) 0.0185(5) Uani 1 1 d . . . . .
N2 N 1.1406(3) 0.01008(10) 0.13853(12) 0.0240(4) Uani 1 1 d . . . . .
H2AA H 1.2453 0.0460 0.1491 0.029 Uiso 0.6 1 calc GR . P E 1
H2AB H 1.0481 0.0046 0.1803 0.029 Uiso 0.6 1 calc GR . P E 1
H2AC H 1.0440 0.0194 0.0930 0.029 Uiso 0.6 1 calc GR . P E 1
H2BD H 1.2866 0.0302 0.1523 0.029 Uiso 0.4 1 calc GR . P F 2
H2BE H 1.0650 0.0018 0.1836 0.029 Uiso 0.4 1 calc GR . P F 2
H2BF H 1.0486 0.0392 0.1056 0.029 Uiso 0.4 1 calc GR . P F 2
C61 C 1.4293(5) -0.04579(15) 0.05711(17) 0.0364(6) Uani 1 1 d . . . . .
H61A H 1.3222 -0.0345 0.0092 0.055 Uiso 0.6 1 calc GR . P G 1
H61B H 1.5189 -0.0885 0.0476 0.055 Uiso 0.6 1 calc GR . P G 1
H61C H 1.5431 -0.0074 0.0689 0.055 Uiso 0.6 1 calc GR . P G 1
H61D H 1.4033 -0.0144 0.0109 0.055 Uiso 0.4 1 calc GR . P H 2
H61E H 1.4934 -0.0903 0.0397 0.055 Uiso 0.4 1 calc GR . P H 2
H61F H 1.5448 -0.0246 0.0977 0.055 Uiso 0.4 1 calc GR . P H 2
C62 C 1.2814(11) -0.0565(2) 0.1272(4) 0.0255(12) Uani 0.614(12) 1 d . . P I 1
H62 H 1.3889 -0.0672 0.1767 0.031 Uiso 0.614(12) 1 calc R . P I 1
C62A C 1.1768(18) -0.0589(3) 0.0949(5) 0.0235(19) Uani 0.386(12) 1 d . . P I 2
H62A H 1.0426 -0.0682 0.0525 0.028 Uiso 0.386(12) 1 calc R . P I 2
C63 C 1.1032(10) -0.1149(2) 0.1091(4) 0.0376(16) Uani 0.614(12) 1 d . . P I 1
H63A H 1.1921 -0.1566 0.0931 0.045 Uiso 0.614(12) 1 calc R . P I 1
H63B H 0.9902 -0.1011 0.0627 0.045 Uiso 0.614(12) 1 calc R . P I 1
C63A C 1.1967(15) -0.1159(3) 0.1582(5) 0.031(2) Uani 0.386(12) 1 d . . P I 2
H63C H 1.2756 -0.1574 0.1370 0.037 Uiso 0.386(12) 1 calc R . P I 2
H63D H 1.2978 -0.0994 0.2061 0.037 Uiso 0.386(12) 1 calc R . P I 2
C64 C 0.9506(6) -0.13545(16) 0.1814(2) 0.0472(8) Uani 1 1 d . . . . .
H64A H 1.0656 -0.1384 0.2300 0.057 Uiso 0.6 1 calc R . P I 1
H64B H 0.8420 -0.0957 0.1897 0.057 Uiso 0.6 1 calc R . P I 1
H64C H 0.8610 -0.1604 0.1363 0.057 Uiso 0.4 1 calc R . P I 2
H64D H 0.8596 -0.0926 0.1921 0.057 Uiso 0.4 1 calc R . P I 2
C65 C 0.813(2) -0.1941(6) 0.1798(9) 0.061(3) Uani 0.3333 1 d . . P I 1
H65A H 0.6976 -0.1936 0.1319 0.091 Uiso 0.3333 1 calc GR . P I 1
H65B H 0.7247 -0.1959 0.2279 0.091 Uiso 0.3333 1 calc GR . P I 1
H65C H 0.9169 -0.2353 0.1783 0.091 Uiso 0.3333 1 calc GR . P I 1
C65B C 0.969(2) -0.1841(6) 0.2595(7) 0.041(2) Uani 0.3333 1 d . . P I 2
H65D H 1.0357 -0.2295 0.2464 0.062 Uiso 0.3333 1 calc GR . P I 2
H65E H 0.8079 -0.1904 0.2777 0.062 Uiso 0.3333 1 calc GR . P I 2
H65F H 1.0748 -0.1620 0.3022 0.062 Uiso 0.3333 1 calc GR . P I 2
C65C C 1.076(3) -0.1771(5) 0.2395(7) 0.043(2) Uani 0.3333 1 d . . P I 3
H65G H 1.1457 -0.2172 0.2135 0.064 Uiso 0.3333 1 calc GR . P I 3
H65H H 0.9655 -0.1935 0.2777 0.064 Uiso 0.3333 1 calc GR . P I 3
H65I H 1.2061 -0.1498 0.2679 0.064 Uiso 0.3333 1 calc GR . P I 3
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
O1 0.0257(8) 0.0276(8) 0.0210(8) -0.0037(6) 0.0016(6) 0.0047(6)
O2 0.0170(7) 0.0243(7) 0.0163(7) 0.0027(6) -0.0005(5) 0.0009(5)
O3 0.0175(7) 0.0228(7) 0.0211(7) 0.0036(6) 0.0018(6) 0.0013(6)
O4 0.0353(9) 0.0338(9) 0.0206(8) 0.0078(7) 0.0059(7) 0.0110(7)
O11 0.0273(8) 0.0343(9) 0.0206(8) 0.0036(7) 0.0041(6) 0.0095(7)
O12 0.0242(7) 0.0176(7) 0.0151(7) -0.0012(6) -0.0010(5) 0.0007(5)
O13 0.0361(8) 0.0159(7) 0.0162(7) 0.0015(6) 0.0008(6) -0.0007(6)
O14 0.0383(9) 0.0257(8) 0.0180(8) 0.0033(6) 0.0032(7) 0.0102(7)
N1 0.0309(10) 0.0285(11) 0.0153(9) -0.0017(8) 0.0007(7) 0.0050(8)
N4 0.0203(8) 0.0202(9) 0.0199(9) 0.0036(8) 0.0011(7) -0.0001(7)
N11 0.0187(8) 0.0269(10) 0.0200(9) 0.0032(8) 0.0021(7) 0.0061(7)
N14 0.0267(9) 0.0206(9) 0.0156(9) 0.0021(7) -0.0018(7) 0.0011(7)
C1 0.0173(9) 0.0224(10) 0.0186(10) -0.0023(8) -0.0004(7) -0.0024(8)
C2 0.0186(9) 0.0213(10) 0.0143(10) 0.0004(8) -0.0019(7) 0.0001(8)
C3 0.0182(9) 0.0232(10) 0.0166(10) -0.0001(8) -0.0006(7) 0.0016(8)
C4 0.0184(9) 0.0252(11) 0.0213(11) 0.0017(9) -0.0016(8) 0.0011(8)
C11 0.0207(10) 0.0165(10) 0.0215(11) 0.0038(8) 0.0001(8) -0.0006(8)
C12 0.0216(9) 0.0175(10) 0.0150(10) -0.0012(8) -0.0003(8) -0.0005(8)
C13 0.0234(10) 0.0161(10) 0.0176(10) 0.0009(8) -0.0015(8) 0.0001(8)
C14 0.0252(10) 0.0181(10) 0.0164(10) -0.0029(8) -0.0018(8) -0.0013(8)
C21 0.0309(12) 0.0361(13) 0.0178(11) -0.0038(10) 0.0029(9) -0.0069(10)
C22 0.050(4) 0.010(4) 0.026(4) -0.002(2) 0.003(3) 0.005(3)
C23 0.052(5) 0.030(5) 0.015(4) -0.008(3) 0.004(4) 0.002(4)
C24 0.038(4) 0.049(8) 0.016(4) -0.006(3) -0.003(3) -0.004(4)
C25 0.063(5) 0.070(5) 0.023(3) -0.008(4) -0.011(3) 0.040(5)
C26 0.040(4) 0.058(5) 0.025(3) -0.018(3) -0.010(3) 0.021(3)
C22A 0.055(4) 0.008(3) 0.015(3) -0.002(2) 0.005(2) 0.000(3)
C23A 0.070(6) 0.025(4) 0.026(4) -0.002(3) 0.008(4) 0.007(5)
C24A 0.060(6) 0.040(6) 0.022(4) -0.012(3) 0.013(4) -0.014(4)
C25A 0.034(3) 0.107(7) 0.024(3) -0.015(4) -0.006(2) -0.007(4)
C26A 0.027(3) 0.110(8) 0.032(3) -0.035(5) 0.003(2) -0.010(4)
C31 0.0197(9) 0.0223(10) 0.0178(10) 0.0007(8) -0.0031(8) 0.0005(8)
C32 0.0314(12) 0.0269(12) 0.0244(12) 0.0033(9) 0.0054(9) -0.0001(9)
C33 0.0459(14) 0.0212(12) 0.0307(13) 0.0063(10) 0.0050(11) 0.0029(10)
C34 0.0398(13) 0.0247(12) 0.0310(13) -0.0022(10) 0.0031(10) 0.0087(10)
C35 0.0275(11) 0.0303(12) 0.0246(12) -0.0054(10) 0.0041(9) 0.0008(10)
C36 0.0227(10) 0.0227(11) 0.0196(10) -0.0010(8) 0.0008(8) -0.0033(8)
C41 0.0203(10) 0.0211(10) 0.0202(11) 0.0062(8) -0.0007(8) -0.0019(8)
C42 0.0224(10) 0.0243(11) 0.0230(11) 0.0064(9) 0.0032(8) 0.0002(8)
C43 0.0215(10) 0.0333(13) 0.0331(13) 0.0113(10) 0.0031(9) 0.0037(9)
C44 0.0241(11) 0.0356(13) 0.0306(13) 0.0124(11) -0.0057(9) -0.0017(9)
C45 0.0347(12) 0.0301(12) 0.0222(12) 0.0049(9) -0.0045(9) -0.0034(10)
C46 0.0286(11) 0.0253(11) 0.0235(11) 0.0038(9) 0.0009(9) 0.0013(9)
C51 0.0199(10) 0.0197(10) 0.0261(11) 0.0013(9) -0.0025(8) -0.0022(8)
C52 0.0315(11) 0.0205(10) 0.0271(12) -0.0041(9) -0.0085(9) 0.0009(9)
C53 0.0252(11) 0.0214(12) 0.0476(16) -0.0061(10) -0.0089(11) 0.0013(9)
C54 0.0286(12) 0.0324(14) 0.0607(19) 0.0065(13) 0.0173(12) 0.0076(10)
C55 0.029(2) 0.027(3) 0.018(3) -0.002(2) 0.004(2) 0.0017(18)
C55A 0.064(10) 0.042(8) 0.023(7) 0.002(5) 0.022(6) 0.021(7)
C56 0.0282(19) 0.031(3) 0.022(4) -0.001(3) 0.006(2) 0.0074(18)
C56A 0.072(11) 0.036(9) 0.016(7) 0.013(7) 0.024(7) 0.028(8)
B1 0.0197(11) 0.0180(11) 0.0175(11) 0.0010(9) 0.0007(9) 0.0003(8)
N2 0.0285(9) 0.0185(9) 0.0264(10) 0.0008(8) 0.0108(8) 0.0008(8)
C61 0.0414(14) 0.0372(14) 0.0324(13) -0.0013(11) 0.0141(11) 0.0112(11)
C62 0.025(2) 0.023(2) 0.028(3) 0.0001(18) -0.001(2) 0.0103(17)
C62A 0.029(4) 0.023(4) 0.019(4) -0.002(3) 0.002(3) 0.004(3)
C63 0.041(3) 0.024(2) 0.048(4) -0.005(2) 0.006(3) 0.0030(18)
C63A 0.047(4) 0.019(3) 0.026(5) -0.002(3) 0.006(4) 0.009(3)
C64 0.0479(17) 0.0309(15) 0.064(2) 0.0109(14) 0.0101(15) -0.0025(12)
C65 0.054(6) 0.047(6) 0.081(9) -0.014(6) 0.003(6) -0.006(5)
C65B 0.058(7) 0.035(5) 0.031(5) 0.003(4) 0.005(5) -0.005(5)
C65C 0.072(8) 0.018(4) 0.037(6) 0.002(4) -0.002(5) 0.007(5)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.228(3) . ?
O2 C2 1.392(3) . ?
O2 B1 1.469(3) . ?
O3 C3 1.396(3) . ?
O3 B1 1.481(3) . ?
O4 C4 1.229(3) . ?
O11 C11 1.224(3) . ?
O12 C12 1.399(3) . ?
O12 B1 1.458(3) . ?
O13 C13 1.403(3) . ?
O13 B1 1.471(3) . ?
O14 C14 1.227(3) . ?
N1 C1 1.354(3) . ?
N1 C21 1.422(3) . ?
N4 C4 1.346(3) . ?
N4 C31 1.413(3) . ?
N11 C11 1.349(3) . ?
N11 C41 1.414(3) . ?
N14 C14 1.348(3) . ?
N14 C51 1.408(3) . ?
C1 C2 1.525(3) . ?
C2 C3 1.569(3) . ?
C3 C4 1.525(3) . ?
C11 C12 1.533(3) . ?
C12 C13 1.569(3) . ?
C13 C14 1.521(3) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C21 C22A 1.379(8) . ?
C21 C26A 1.344(8) . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C22A C23A 1.371(12) . ?
C23A C24A 1.386(15) . ?
C24A C25A 1.334(13) . ?
C25A C26A 1.374(10) . ?
C31 C32 1.392(3) . ?
C31 C36 1.397(3) . ?
C32 C33 1.392(4) . ?
C33 C34 1.385(4) . ?
C34 C35 1.391(4) . ?
C35 C36 1.385(3) . ?
C41 C42 1.390(3) . ?
C41 C46 1.389(3) . ?
C42 C43 1.395(3) . ?
C43 C44 1.382(4) . ?
C44 C45 1.387(4) . ?
C45 C46 1.391(3) . ?
C51 C52 1.391(3) . ?
C51 C56 1.326(11) . ?
C51 C56A 1.52(2) . ?
C52 C53 1.384(4) . ?
C53 C54 1.360(4) . ?
C54 C55 1.369(8) . ?
C54 C55A 1.516(18) . ?
C55 C56 1.409(8) . ?
C55A C56A 1.352(17) . ?
N2 C62 1.519(4) . ?
N2 C62A 1.534(7) . ?
C61 C62 1.505(5) . ?
C61 C62A 1.611(8) . ?
C62 C63 1.509(8) . ?
C62A C63A 1.519(12) . ?
C63 C64 1.589(6) . ?
C63A C64 1.503(8) . ?
C64 C65 1.361(12) . ?
C64 C65B 1.602(12) . ?
C64 C65C 1.397(11) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O2 B1 110.91(16) . . ?
C3 O3 B1 111.18(15) . . ?
C12 O12 B1 111.13(16) . . ?
C13 O13 B1 110.84(16) . . ?
C1 N1 C21 128.1(2) . . ?
C4 N4 C31 127.2(2) . . ?
C11 N11 C41 128.48(19) . . ?
C14 N14 C51 129.2(2) . . ?
O1 C1 N1 125.6(2) . . ?
O1 C1 C2 122.8(2) . . ?
N1 C1 C2 111.52(19) . . ?
O2 C2 C1 111.91(17) . . ?
O2 C2 C3 105.93(17) . . ?
C1 C2 C3 111.27(16) . . ?
O3 C3 C2 105.52(15) . . ?
O3 C3 C4 114.95(18) . . ?
C4 C3 C2 108.06(17) . . ?
O4 C4 N4 126.2(2) . . ?
O4 C4 C3 119.4(2) . . ?
N4 C4 C3 114.42(19) . . ?
O11 C11 N11 125.5(2) . . ?
O11 C11 C12 122.1(2) . . ?
N11 C11 C12 112.32(18) . . ?
O12 C12 C11 111.67(17) . . ?
O12 C12 C13 105.51(16) . . ?
C11 C12 C13 108.39(16) . . ?
O13 C13 C12 105.40(17) . . ?
O13 C13 C14 113.20(18) . . ?
C14 C13 C12 110.43(17) . . ?
O14 C14 N14 126.5(2) . . ?
O14 C14 C13 119.87(19) . . ?
N14 C14 C13 113.64(19) . . ?
C22 C21 N1 125.7(2) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 N1 114.2(2) . . ?
C22A C21 N1 119.2(4) . . ?
C26A C21 N1 121.5(4) . . ?
C26A C21 C22A 118.6(5) . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C21 120.0 . . ?
C23A C22A C21 119.1(8) . . ?
C22A C23A C24A 121.6(8) . . ?
C25A C24A C23A 117.2(7) . . ?
C24A C25A C26A 122.0(7) . . ?
C21 C26A C25A 120.8(6) . . ?
C32 C31 N4 121.9(2) . . ?
C32 C31 C36 120.0(2) . . ?
C36 C31 N4 118.0(2) . . ?
C33 C32 C31 119.4(2) . . ?
C34 C33 C32 120.8(2) . . ?
C33 C34 C35 119.6(2) . . ?
C36 C35 C34 120.3(2) . . ?
C35 C36 C31 119.9(2) . . ?
C42 C41 N11 123.0(2) . . ?
C46 C41 N11 116.7(2) . . ?
C46 C41 C42 120.2(2) . . ?
C41 C42 C43 119.1(2) . . ?
C44 C43 C42 121.0(2) . . ?
C43 C44 C45 119.3(2) . . ?
C44 C45 C46 120.4(2) . . ?
C41 C46 C45 119.9(2) . . ?
N14 C51 C56A 125.1(9) . . ?
C52 C51 N14 117.5(2) . . ?
C52 C51 C56A 117.0(9) . . ?
C56 C51 N14 121.3(5) . . ?
C56 C51 C52 120.8(5) . . ?
C53 C52 C51 120.4(2) . . ?
C54 C53 C52 120.4(2) . . ?
C53 C54 C55 117.1(4) . . ?
C53 C54 C55A 123.0(6) . . ?
C54 C55 C56 123.6(7) . . ?
C56A C55A C54 111.3(14) . . ?
C51 C56 C55 117.3(8) . . ?
C55A C56A C51 124.1(17) . . ?
O2 B1 O3 104.18(17) . . ?
O2 B1 O13 113.76(17) . . ?
O12 B1 O2 110.14(17) . . ?
O12 B1 O3 113.31(17) . . ?
O12 B1 O13 105.64(17) . . ?
O13 B1 O3 110.02(17) . . ?
C61 C62 N2 107.9(3) . . ?
C61 C62 C63 109.9(5) . . ?
C63 C62 N2 108.2(4) . . ?
N2 C62A C61 102.0(5) . . ?
C63A C62A N2 107.1(6) . . ?
C63A C62A C61 112.0(7) . . ?
C62 C63 C64 114.7(5) . . ?
C64 C63A C62A 110.4(7) . . ?
C63A C64 C65B 111.3(6) . . ?
C65 C64 C63 121.9(7) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O4 0.85(4) 2.21(4) 3.006(3) 156(3) .
N4 H4 O2 0.85(4) 2.53(3) 3.047(2) 121(3) 1_455
N4 H4 O3 0.85(4) 2.23(3) 2.673(2) 112(3) .
N11 H11 O14 0.84(4) 2.13(4) 2.938(3) 161(3) .
N14 H14 O13 0.83(4) 2.17(3) 2.617(3) 114(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 5.6(3) . . . . ?
O1 C1 C2 C3 -112.7(2) . . . . ?
O2 C2 C3 O3 5.4(2) . . . . ?
O2 C2 C3 C4 128.79(18) . . . . ?
O3 C3 C4 O4 173.67(19) . . . . ?
O3 C3 C4 N4 -5.3(3) . . . . ?
O11 C11 C12 O12 6.2(3) . . . . ?
O11 C11 C12 C13 -109.6(2) . . . . ?
O12 C12 C13 O13 12.2(2) . . . . ?
O12 C12 C13 C14 134.78(17) . . . . ?
O13 C13 C14 O14 175.06(19) . . . . ?
O13 C13 C14 N14 -4.6(3) . . . . ?
N1 C1 C2 O2 -175.59(17) . . . . ?
N1 C1 C2 C3 66.1(2) . . . . ?
N1 C21 C22 C23 -177.1(4) . . . . ?
N1 C21 C26 C25 177.5(3) . . . . ?
N1 C21 C22A C23A 179.3(8) . . . . ?
N1 C21 C26A C25A -179.8(7) . . . . ?
N4 C31 C32 C33 -178.6(2) . . . . ?
N4 C31 C36 C35 178.8(2) . . . . ?
N11 C11 C12 O12 -176.34(17) . . . . ?
N11 C11 C12 C13 67.9(2) . . . . ?
N11 C41 C42 C43 -179.9(2) . . . . ?
N11 C41 C46 C45 -179.8(2) . . . . ?
N14 C51 C52 C53 177.9(2) . . . . ?
N14 C51 C56 C55 -175.9(5) . . . . ?
N14 C51 C56A C55A 174.3(16) . . . . ?
C1 N1 C21 C22 -16.0(5) . . . . ?
C1 N1 C21 C26 166.7(3) . . . . ?
C1 N1 C21 C22A -37.1(5) . . . . ?
C1 N1 C21 C26A 132.6(6) . . . . ?
C1 C2 C3 O3 127.18(19) . . . . ?
C1 C2 C3 C4 -109.4(2) . . . . ?
C2 O2 B1 O3 15.7(2) . . . . ?
C2 O2 B1 O12 137.57(17) . . . . ?
C2 O2 B1 O13 -104.1(2) . . . . ?
C2 C3 C4 O4 56.2(3) . . . . ?
C2 C3 C4 N4 -122.80(19) . . . . ?
C3 O3 B1 O2 -12.0(2) . . . . ?
C3 O3 B1 O12 -131.75(18) . . . . ?
C3 O3 B1 O13 110.25(19) . . . . ?
C4 N4 C31 C32 -30.2(3) . . . . ?
C4 N4 C31 C36 151.9(2) . . . . ?
C11 N11 C41 C42 -18.7(4) . . . . ?
C11 N11 C41 C46 162.3(2) . . . . ?
C11 C12 C13 O13 131.92(17) . . . . ?
C11 C12 C13 C14 -105.48(19) . . . . ?
C12 O12 B1 O2 129.64(18) . . . . ?
C12 O12 B1 O3 -114.11(19) . . . . ?
C12 O12 B1 O13 6.4(2) . . . . ?
C12 C13 C14 O14 57.2(3) . . . . ?
C12 C13 C14 N14 -122.5(2) . . . . ?
C13 O13 B1 O2 -118.87(19) . . . . ?
C13 O13 B1 O3 124.69(18) . . . . ?
C13 O13 B1 O12 2.1(2) . . . . ?
C14 N14 C51 C52 -177.7(2) . . . . ?
C14 N14 C51 C56 -4.3(6) . . . . ?
C14 N14 C51 C56A 10.2(12) . . . . ?
C21 N1 C1 O1 4.3(4) . . . . ?
C21 N1 C1 C2 -174.5(2) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22A C23A C24A -5.0(16) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C21 C22A C23A 63.5(15) . . . . ?
C22 C21 C26A C25A -26.0(10) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C26 C21 C22A C23A -26.5(11) . . . . ?
C26 C21 C26A C25A 95.1(12) . . . . ?
C22A C21 C22 C23 -101.4(13) . . . . ?
C22A C21 C26 C25 22.0(5) . . . . ?
C22A C21 C26A C25A -10.0(12) . . . . ?
C22A C23A C24A C25A 1.2(19) . . . . ?
C23A C24A C25A C26A -2(2) . . . . ?
C24A C25A C26A C21 6.4(17) . . . . ?
C26A C21 C22 C23 30.5(5) . . . . ?
C26A C21 C26 C25 -71.3(8) . . . . ?
C26A C21 C22A C23A 9.2(12) . . . . ?
C31 N4 C4 O4 1.0(4) . . . . ?
C31 N4 C4 C3 179.82(18) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C31 C36 C35 0.7(3) . . . . ?
C32 C33 C34 C35 0.8(4) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C36 C31 C32 C33 -0.6(3) . . . . ?
C41 N11 C11 O11 5.1(4) . . . . ?
C41 N11 C11 C12 -172.2(2) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C42 C41 C46 C45 1.1(3) . . . . ?
C42 C43 C44 C45 0.5(4) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
C44 C45 C46 C41 -0.6(4) . . . . ?
C46 C41 C42 C43 -0.9(3) . . . . ?
C51 N14 C14 O14 1.2(4) . . . . ?
C51 N14 C14 C13 -179.2(2) . . . . ?
C51 C52 C53 C54 -0.2(4) . . . . ?
C52 C51 C56 C55 -2.8(10) . . . . ?
C52 C51 C56A C55A 2(3) . . . . ?
C52 C53 C54 C55 -5.4(5) . . . . ?
C52 C53 C54 C55A 17.4(8) . . . . ?
C53 C54 C55 C56 7.2(8) . . . . ?
C53 C54 C55A C56A -22.7(19) . . . . ?
C54 C55 C56 C51 -3.1(11) . . . . ?
C54 C55A C56A C51 12(3) . . . . ?
C55 C54 C55A C56A 57(2) . . . . ?
C55A C54 C55 C56 -105(3) . . . . ?
C56 C51 C52 C53 4.4(6) . . . . ?
C56 C51 C56A C55A -109(7) . . . . ?
C56A C51 C52 C53 -9.4(11) . . . . ?
C56A C51 C56 C55 73(6) . . . . ?
B1 O2 C2 C1 -134.65(18) . . . . ?
B1 O2 C2 C3 -13.2(2) . . . . ?
B1 O3 C3 C2 4.4(2) . . . . ?
B1 O3 C3 C4 -114.52(19) . . . . ?
B1 O12 C12 C11 -128.90(18) . . . . ?
B1 O12 C12 C13 -11.3(2) . . . . ?
B1 O13 C13 C12 -8.6(2) . . . . ?
B1 O13 C13 C14 -129.37(19) . . . . ?
N2 C62 C63 C64 -67.3(6) . . . . ?
N2 C62A C63A C64 79.0(9) . . . . ?
C61 C62 C63 C64 175.2(3) . . . . ?
C61 C62A C63A C64 -170.0(5) . . . . ?
C62 N2 C62A C61 -63.1(7) . . . . ?
C62 N2 C62A C63A 54.7(8) . . . . ?
C62 C61 C62A N2 67.7(6) . . . . ?
C62 C61 C62A C63A -46.5(8) . . . . ?
C62 C63 C64 C63A -41.8(6) . . . . ?
C62 C63 C64 C65 -168.7(7) . . . . ?
C62 C63 C64 C65B -85.6(9) . . . . ?
C62 C63 C64 C65C -78.7(7) . . . . ?
C62A N2 C62 C61 78.9(7) . . . . ?
C62A N2 C62 C63 -39.9(7) . . . . ?
C62A C61 C62 N2 -73.9(6) . . . . ?
C62A C61 C62 C63 43.9(7) . . . . ?
C62A C63A C64 C63 39.6(6) . . . . ?
C62A C63A C64 C65 120.0(11) . . . . ?
C62A C63A C64 C65B -168.8(7) . . . . ?
C62A C63A C64 C65C -173.8(7) . . . . ?
_shelx_res_file
;
TITL lawr435CuLT in P21 #4
REM Best SHELXD solution FINAL CC 85.27
REM Fragments: 22 20 1 1 1
REM reset to P21 #4
CELL 1.54184 5.562403 19.184778 16.736284 90 95.1248 90
ZERR 2 0.000093 0.000303 0.000267 0 0.0015 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H B N O
UNIT 74 84 2 10 16
EQIV $1 -1+X,+Y,+Z
RIGU 0.001 0.001 C56A C56 C55 C55A
L.S. 10 0 0
PLAN 20
TEMP -173
HTAB N1 O4
HTAB N4 O2_$1
HTAB N4 O3
HTAB N11 O14
HTAB N14 O13
CONF
fmap 2 53
acta 133
OMIT 0 135
OMIT 1 -5 0
OMIT 0 11 5
OMIT -1 -10 18
OMIT 1 6 4
OMIT -4 -7 14
OMIT 4 -10 12
OMIT 4 -2 0
OMIT -6 -6 4
OMIT -4 0 2
OMIT 1 -6 4
OMIT -4 -9 8
OMIT -2 -11 15
OMIT 4 -2 4
OMIT -1 11 2
OMIT -4 -7 15
OMIT 0 -2 2
OMIT 0 3 1
OMIT 0 0 4
OMIT 0 0 2
OMIT 0 2 2
OMIT 0 -3 1
OMIT 0 5 7
OMIT -3 0 13
OMIT 1 -6 1
OMIT 2 -9 4
OMIT 4 13 8
OMIT -2 6 3
OMIT 4 -10 0
OMIT 4 10 0
OMIT 1 6 1
OMIT 3 -16 6
OMIT -2 -8 15
OMIT -1 1 3
OMIT 0 2 0
OMIT 1 4 2
OMIT 1 3 1
OMIT 2 -2 6
OMIT 0 -4 0
OMIT 0 4 0
OMIT 1 -21 7
OMIT -6 2 10
REM
REM
REM
WGHT 0.035000 0.101400
FVAR 5.90430 0.61370
O1 5 0.938218 0.084420 -0.007730 11.00000 0.02570 0.02757 =
0.02097 -0.00371 0.00163 0.00468
O2 5 0.857609 0.133160 0.140446 11.00000 0.01695 0.02431 =
0.01633 0.00265 -0.00054 0.00092
O3 5 0.446973 0.126191 0.156613 11.00000 0.01752 0.02275 =
0.02110 0.00364 0.00185 0.00128
O4 5 0.371583 0.265125 0.013689 11.00000 0.03533 0.03380 =
0.02062 0.00780 0.00594 0.01098
O11 5 1.133706 -0.011166 0.308166 11.00000 0.02729 0.03431 =
0.02056 0.00359 0.00409 0.00950
O12 5 0.731286 0.047673 0.232661 11.00000 0.02419 0.01758 =
0.01513 -0.00124 -0.00103 0.00071
O13 5 0.712527 0.164502 0.270482 11.00000 0.03609 0.01588 =
0.01619 0.00152 0.00080 -0.00067
O14 5 0.637992 0.110199 0.470747 11.00000 0.03834 0.02571 =
0.01800 0.00327 0.00318 0.01018
N1 4 0.709429 0.172503 -0.068421 11.00000 0.03088 0.02849 =
0.01529 -0.00170 0.00066 0.00495
H1 2 0.614400 0.205428 -0.058751 11.00000 0.03433
N4 4 0.228103 0.249829 0.137007 11.00000 0.02032 0.02017 =
0.01987 0.00363 0.00106 -0.00011
H4 2 0.203863 0.217299 0.169526 11.00000 0.02695
N11 4 0.998845 0.006714 0.431787 11.00000 0.01874 0.02692 =
0.01998 0.00317 0.00207 0.00615
H11 2 0.887805 0.029436 0.450927 11.00000 0.02899
N14 4 0.451101 0.193770 0.388555 11.00000 0.02665 0.02055 =
0.01563 0.00209 -0.00180 0.00111
H14 2 0.457471 0.212733 0.344008 11.00000 0.02947
C1 1 0.810094 0.136267 -0.004538 11.00000 0.01725 0.02243 =
0.01860 -0.00229 -0.00039 -0.00245
C2 1 0.740820 0.166884 0.074291 11.00000 0.01860 0.02129 =
0.01431 0.00041 -0.00186 0.00014
AFIX 13
H2 2 0.783520 0.217522 0.076536 11.00000 -1.20000
AFIX 0
C3 1 0.463564 0.158422 0.082546 11.00000 0.01822 0.02324 =
0.01663 -0.00007 -0.00057 0.00158
AFIX 13
H3 2 0.391177 0.127370 0.038817 11.00000 -1.20000
AFIX 0
C4 1 0.347374 0.230355 0.074129 11.00000 0.01837 0.02524 =
0.02127 0.00167 -0.00164 0.00112
C11 1 0.982463 0.010288 0.350988 11.00000 0.02075 0.01654 =
0.02152 0.00377 0.00013 -0.00059
C12 1 0.753337 0.048119 0.316606 11.00000 0.02160 0.01754 =
0.01504 -0.00121 -0.00030 -0.00049
AFIX 13
H12 2 0.607405 0.026791 0.337548 11.00000 -1.20000
AFIX 0
C13 1 0.775132 0.126952 0.341240 11.00000 0.02341 0.01608 =
0.01764 0.00091 -0.00146 0.00011
AFIX 13
H13 2 0.946454 0.137479 0.360757 11.00000 -1.20000
AFIX 0
C14 1 0.613393 0.142934 0.407564 11.00000 0.02524 0.01810 =
0.01640 -0.00289 -0.00181 -0.00130
AFIX 66
C21 1 0.715775 0.156885 -0.151288 11.00000 0.03094 0.03607 =
0.01777 -0.00377 0.00293 -0.00689
PART 1
C22 1 0.872940 0.110435 -0.183447 10.50000 0.05022 0.01003 =
0.02562 -0.00218 0.00291 0.00482
AFIX 43
H22 2 0.984073 0.084343 -0.148937 10.50000 -1.20000
AFIX 65
C23 1 0.867499 0.102162 -0.266098 10.50000 0.05177 0.03016 =
0.01452 -0.00795 0.00434 0.00247
AFIX 43
H23 2 0.974915 0.070416 -0.288076 10.50000 -1.20000
AFIX 65
C24 1 0.704895 0.140338 -0.316592 10.50000 0.03766 0.04932 =
0.01620 -0.00610 -0.00282 -0.00361
AFIX 43
H24 2 0.701177 0.134683 -0.373080 10.50000 -1.20000
AFIX 65
C25 1 0.547729 0.186788 -0.284434 10.50000 0.06328 0.07047 =
0.02290 -0.00847 -0.01064 0.04019
AFIX 43
H25 2 0.436596 0.212880 -0.318944 10.50000 -1.20000
AFIX 65
C26 1 0.553167 0.195062 -0.201783 10.50000 0.03987 0.05805 =
0.02496 -0.01800 -0.01009 0.02123
AFIX 43
H26 2 0.445751 0.226809 -0.179805 10.50000 -1.20000
AFIX 0
PART 0
PART 2
C22A 1 0.923075 0.128867 -0.177562 10.50000 0.05482 0.00844 =
0.01503 -0.00176 0.00468 -0.00037
AFIX 43
H22A 2 1.060561 0.120618 -0.140903 10.50000 -1.20000
AFIX 0
C23A 1 0.928056 0.113079 -0.257308 10.50000 0.06997 0.02492 =
0.02565 -0.00164 0.00792 0.00680
AFIX 43
H23A 2 1.074517 0.097268 -0.276262 10.50000 -1.20000
AFIX 0
C24A 1 0.724500 0.119636 -0.310931 10.50000 0.05981 0.03963 =
0.02187 -0.01205 0.01269 -0.01446
AFIX 43
H24A 2 0.727705 0.107818 -0.365948 10.50000 -1.20000
AFIX 0
C25A 1 0.523956 0.143230 -0.282056 10.50000 0.03378 0.10733 =
0.02357 -0.01451 -0.00563 -0.00737
AFIX 43
H25A 2 0.383049 0.149532 -0.317770 10.50000 -1.20000
AFIX 0
C26A 1 0.515024 0.158692 -0.202236 10.50000 0.02726 0.10961 =
0.03197 -0.03455 0.00343 -0.01005
AFIX 43
H26A 2 0.365176 0.170802 -0.182835 10.50000 -1.20000
AFIX 0
PART 0
C31 1 0.104048 0.313145 0.146334 11.00000 0.01969 0.02231 =
0.01782 0.00065 -0.00314 0.00053
C32 1 0.174633 0.375048 0.111852 11.00000 0.03138 0.02688 =
0.02437 0.00331 0.00538 -0.00007
AFIX 43
H32 2 0.307502 0.375560 0.079920 11.00000 -1.20000
AFIX 0
C33 1 0.048835 0.436177 0.124572 11.00000 0.04590 0.02117 =
0.03065 0.00631 0.00496 0.00289
AFIX 43
H33 2 0.096809 0.478527 0.101236 11.00000 -1.20000
AFIX 0
C34 1 -0.145481 0.435978 0.170859 11.00000 0.03978 0.02471 =
0.03101 -0.00218 0.00308 0.00871
AFIX 43
H34 2 -0.231624 0.477828 0.178673 11.00000 -1.20000
AFIX 0
C35 1 -0.213730 0.374119 0.205836 11.00000 0.02745 0.03034 =
0.02465 -0.00543 0.00408 0.00079
AFIX 43
H35 2 -0.345830 0.373874 0.238104 11.00000 -1.20000
AFIX 0
C36 1 -0.090017 0.312862 0.193848 11.00000 0.02271 0.02269 =
0.01959 -0.00097 0.00082 -0.00332
AFIX 43
H36 2 -0.137097 0.270740 0.217902 11.00000 -1.20000
AFIX 0
C41 1 1.194478 -0.016903 0.484597 11.00000 0.02029 0.02110 =
0.02018 0.00622 -0.00067 -0.00189
C42 1 1.378551 -0.058556 0.459974 11.00000 0.02243 0.02428 =
0.02300 0.00641 0.00317 0.00018
AFIX 43
H42 2 1.377805 -0.072551 0.405504 11.00000 -1.20000
AFIX 0
C43 1 1.564402 -0.079532 0.516333 11.00000 0.02154 0.03325 =
0.03307 0.01133 0.00312 0.00368
AFIX 43
H43 2 1.690776 -0.107965 0.499844 11.00000 -1.20000
AFIX 0
C44 1 1.567590 -0.059598 0.595800 11.00000 0.02408 0.03557 =
0.03056 0.01244 -0.00575 -0.00167
AFIX 43
H44 2 1.695677 -0.073898 0.633595 11.00000 -1.20000
AFIX 0
C45 1 1.381932 -0.018519 0.619778 11.00000 0.03471 0.03013 =
0.02219 0.00491 -0.00455 -0.00335
AFIX 43
H45 2 1.382685 -0.004744 0.674322 11.00000 -1.20000
AFIX 0
C46 1 1.194654 0.002644 0.564507 11.00000 0.02864 0.02532 =
0.02355 0.00380 0.00092 0.00133
AFIX 43
H46 2 1.067110 0.030412 0.581367 11.00000 -1.20000
AFIX 0
C51 1 0.276596 0.222396 0.434944 11.00000 0.01988 0.01970 =
0.02607 0.00134 -0.00251 -0.00223
C52 1 0.124134 0.273263 0.399345 11.00000 0.03155 0.02046 =
0.02705 -0.00414 -0.00854 0.00088
AFIX 43
H52 2 0.144138 0.288451 0.346319 11.00000 -1.20000
AFIX 0
C53 1 -0.056443 0.301839 0.440762 11.00000 0.02519 0.02137 =
0.04758 -0.00611 -0.00892 0.00129
AFIX 43
H53 2 -0.159467 0.336622 0.416043 11.00000 -1.20000
AFIX 0
C54 1 -0.087380 0.280452 0.516620 11.00000 0.02864 0.03239 =
0.06068 0.00646 0.01732 0.00761
PART 1
AFIX 43
H54 2 -0.201363 0.302238 0.547510 10.75000 -1.20000
AFIX 43
PART 0
PART 2
H54A 2 -0.236093 0.290560 0.537980 10.25000 -1.20000
AFIX 0
PART 0
PART 1
C55 1 0.052852 0.226159 0.546559 10.66667 0.02925 0.02711 =
0.01792 -0.00222 0.00427 0.00173
AFIX 43
H55 2 0.020796 0.207002 0.596863 10.66667 -1.20000
AFIX 0
PART 0
PART 2
C55A 1 0.104468 0.241220 0.568693 10.33333 0.06433 0.04202 =
0.02322 0.00156 0.02158 0.02098
AFIX 43
H55A 2 0.113582 0.239638 0.625617 10.33333 -1.20000
AFIX 0
PART 0
PART 1
C56 1 0.242171 0.197143 0.506816 10.66667 0.02821 0.03088 =
0.02239 -0.00128 0.00600 0.00741
AFIX 43
H56 2 0.341073 0.160979 0.530530 10.66667 -1.20000
AFIX 0
PART 0
PART 2
C56A 1 0.260932 0.208771 0.523729 10.33333 0.07218 0.03592 =
0.01644 0.01347 0.02442 0.02787
AFIX 43
H56A 2 0.367826 0.175335 0.549285 10.33333 -1.20000
AFIX 0
PART 0
B1 3 0.688337 0.117690 0.200605 11.00000 0.01972 0.01795 =
0.01754 0.00098 0.00068 0.00026
N2 4 1.140583 0.010078 0.138531 11.00000 0.02852 0.01854 =
0.02641 0.00080 0.01078 0.00081
PART 1
AFIX 137
H2AA 2 1.245289 0.046037 0.149123 10.60000 -1.20000
H2AB 2 1.048063 0.004640 0.180277 10.60000 -1.20000
H2AC 2 1.044005 0.019429 0.093009 10.60000 -1.20000
AFIX 137
PART 0
PART 2
H2BD 2 1.286648 0.030168 0.152259 10.40000 -1.20000
H2BE 2 1.064960 0.001763 0.183603 10.40000 -1.20000
H2BF 2 1.048625 0.039245 0.105604 10.40000 -1.20000
AFIX 0
PART 0
C61 1 1.429326 -0.045787 0.057109 11.00000 0.04136 0.03725 =
0.03241 -0.00132 0.01406 0.01123
PART 1
AFIX 137
H61A 2 1.322233 -0.034503 0.009156 10.60000 -1.50000
H61B 2 1.518950 -0.088539 0.047649 10.60000 -1.50000
H61C 2 1.543099 -0.007370 0.068915 10.60000 -1.50000
AFIX 137
PART 0
PART 2
H61D 2 1.403300 -0.014412 0.010938 10.40000 -1.50000
H61E 2 1.493427 -0.090322 0.039717 10.40000 -1.50000
H61F 2 1.544841 -0.024633 0.097667 10.40000 -1.50000
AFIX 0
PART 0
PART 1
C62 1 1.281413 -0.056459 0.127157 21.00000 0.02534 0.02275 =
0.02786 0.00014 -0.00053 0.01030
AFIX 13
H62 2 1.388887 -0.067232 0.176737 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C62A 1 1.176847 -0.058927 0.094926 -21.00000 0.02879 0.02281 =
0.01898 -0.00250 0.00214 0.00440
AFIX 13
H62A 2 1.042585 -0.068219 0.052451 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
C63 1 1.103160 -0.114860 0.109057 21.00000 0.04079 0.02405 =
0.04842 -0.00547 0.00601 0.00299
AFIX 23
H63A 2 1.192142 -0.156560 0.093080 21.00000 -1.20000
H63B 2 0.990178 -0.101080 0.062682 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C63A 1 1.196697 -0.115896 0.158204 -21.00000 0.04715 0.01908 =
0.02644 -0.00199 0.00577 0.00922
AFIX 23
H63C 2 1.275559 -0.157382 0.136964 -21.00000 -1.20000
H63D 2 1.297785 -0.099353 0.206146 -21.00000 -1.20000
AFIX 0
PART 0
C64 1 0.950594 -0.135445 0.181398 11.00000 0.04792 0.03091 =
0.06381 0.01088 0.01011 -0.00253
PART 1
AFIX 23
H64A 2 1.065590 -0.138433 0.229959 10.60000 -1.20000
H64B 2 0.841955 -0.095729 0.189709 10.60000 -1.20000
AFIX 23
PART 0
PART 2
H64C 2 0.860984 -0.160398 0.136300 10.40000 -1.20000
H64D 2 0.859606 -0.092607 0.192133 10.40000 -1.20000
AFIX 0
PART 0
PART 1
C65 1 0.812809 -0.194150 0.179759 10.33333 0.05382 0.04745 =
0.08073 -0.01421 0.00276 -0.00598
AFIX 137
H65A 2 0.697572 -0.193585 0.131918 10.33333 -1.50000
H65B 2 0.724725 -0.195875 0.227885 10.33333 -1.50000
H65C 2 0.916929 -0.235253 0.178296 10.33333 -1.50000
AFIX 0
PART 0
PART 2
C65B 1 0.969026 -0.184062 0.259503 10.33333 0.05755 0.03483 =
0.03124 0.00279 0.00538 -0.00474
AFIX 137
H65D 2 1.035669 -0.229513 0.246393 10.33333 -1.50000
H65E 2 0.807892 -0.190445 0.277742 10.33333 -1.50000
H65F 2 1.074796 -0.161976 0.302164 10.33333 -1.50000
AFIX 0
PART 0
PART 3
C65C 1 1.076343 -0.177094 0.239455 10.33333 0.07180 0.01837 =
0.03727 0.00215 -0.00186 0.00710
AFIX 137
H65G 2 1.145726 -0.217216 0.213479 10.33333 -1.50000
H65H 2 0.965477 -0.193509 0.277731 10.33333 -1.50000
H65I 2 1.206067 -0.149784 0.267897 10.33333 -1.50000
AFIX 0
HKLF 4
REM lawr435CuLT in P21 #4
REM R1 = 0.0300 for 6008 Fo > 4sig(Fo) and 0.0322 for all 6296 data
REM 569 parameters refined using 7 restraints
END
WGHT 0.0324 0.0979
REM Highest difference peak 0.148, deepest hole -0.181, 1-sigma level 0.032
Q1 1 0.6016 0.1632 0.0754 11.00000 0.05 0.15
Q2 1 0.5437 0.2055 -0.2204 11.00000 0.05 0.14
Q3 1 0.8761 0.0338 0.3369 11.00000 0.05 0.13
Q4 1 -0.0199 0.2946 0.5574 11.00000 0.05 0.13
Q5 1 0.8328 0.1842 0.2616 11.00000 0.05 0.12
Q6 1 0.5751 0.2209 -0.2073 11.00000 0.05 0.12
Q7 1 0.0648 0.2197 0.6233 11.00000 0.05 0.12
Q8 1 1.0216 0.1450 0.1563 11.00000 0.05 0.11
Q9 1 0.9705 0.1537 0.1474 11.00000 0.05 0.11
Q10 1 0.7217 0.1393 -0.1429 11.00000 0.05 0.11
Q11 1 0.8842 0.1618 -0.1597 11.00000 0.05 0.10
Q12 1 1.0865 -0.2032 0.2608 11.00000 0.05 0.10
Q13 1 0.7758 -0.1482 0.1327 11.00000 0.05 0.10
Q14 1 0.6769 0.1435 -0.0365 11.00000 0.05 0.10
Q15 1 0.7855 0.0918 0.3326 11.00000 0.05 0.10
Q16 1 0.3710 0.0885 0.1283 11.00000 0.05 0.10
Q17 1 0.4481 0.0795 0.0040 11.00000 0.05 0.10
Q18 1 0.7632 -0.1329 0.1095 11.00000 0.05 0.10
Q19 1 0.4065 0.1902 0.0816 11.00000 0.05 0.09
Q20 1 0.2838 0.3020 0.3381 11.00000 0.05 0.09
;
_shelx_res_checksum 68933
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.381
_oxdiff_exptl_absorpt_empirical_full_min 0.538