# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_global
_audit_block_doi 10.5517/ccdc.csd.cc1pzhnt
_database_code_depnum_ccdc_archive 'CCDC 1578447'
_audit_update_record
;
2017-10-06 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
#===================================================================
# 0. AUDIT DETAILS
_audit_creation_date 2017-07-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number 2014/7
#===================================================================
# 5. CHEMICAL DATA
#===================================================================
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety '0.5(C46 H48 B4 N2 Na2 O8), C4 O'
_chemical_formula_sum 'C27 H32 B2 N Na O5'
_chemical_formula_weight 495.14
_chemical_melting_point ?
_chemical_oxdiff_formula 'C11 H10 N O'
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'
Na Na 0.1353 0.1239 '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.
;
#===================================================================
# 6. CRYSTAL DATA
#===================================================================
_space_group_crystal_system orthorhombic
_space_group_IT_number 57
_space_group_name_H-M_alt 'P b c m'
_space_group_name_Hall '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'
_cell_length_a 14.245(2)
_cell_length_b 17.905(2)
_cell_length_c 11.3809(9)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2902.9(6)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 1711
_cell_measurement_temperature 173.00(10)
_cell_measurement_theta_max 60.3680
_cell_measurement_theta_min 3.9660
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 0.739
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.50644
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour violet
_exptl_crystal_colour_primary violet
_exptl_crystal_density_diffrn 1.133
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description plate
_exptl_crystal_F_000 1048
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.02
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0556
_diffrn_reflns_av_unetI/netI 0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 8843
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full 61.167
_diffrn_reflns_theta_max 61.167
_diffrn_reflns_theta_min 3.965
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 173.00(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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 -112.00 -10.00 1.00 7.50 -- -40.01 -57.00 90.00 102
2 \w 1.00 48.00 1.00 7.50 -- 40.01 -99.00 30.00 47
3 \w 44.00 71.00 1.00 7.50 -- 40.01 -99.00 -90.00 27
4 \w 9.00 38.00 1.00 30.00 -- 89.16 -95.00 60.00 29
5 \w 65.00 90.00 1.00 30.00 -- 89.16 45.00 -60.00 25
6 \w 101.00 154.00 1.00 30.00 -- 89.16 45.00 -60.00 53
7 \w 100.00 158.00 1.00 30.00 -- 89.16 125.00-120.00 58
8 \w 67.00 119.00 1.00 30.00 -- 89.16-125.00-150.00 52
9 \w 66.00 156.00 1.00 30.00 -- 89.16 45.00 0.00 90
10 \w 10.00 119.00 1.00 30.00 -- 89.16 -77.00-150.00 109
;
#===================================================================
# 7. EXPERIMENTAL DATA
#===================================================================
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0763500000
_diffrn_orient_matrix_UB_12 -0.0608844000
_diffrn_orient_matrix_UB_13 -0.0055280000
_diffrn_orient_matrix_UB_21 -0.0765544000
_diffrn_orient_matrix_UB_22 0.0605119000
_diffrn_orient_matrix_UB_23 0.0052128000
_diffrn_orient_matrix_UB_31 -0.0000009000
_diffrn_orient_matrix_UB_32 0.0045691000
_diffrn_orient_matrix_UB_33 -0.1353114000
_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 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 1464
_reflns_number_total 2355
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 61.08
#===================================================================
# 8. REFINEMENT DATA
#===================================================================
_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 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'XH (Sheldrick, 2008)'
_computing_structure_solution 'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max 0.329
_refine_diff_density_min -0.222
_refine_diff_density_rms 0.065
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.051
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 214
_refine_ls_number_reflns 2355
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.1286
_refine_ls_R_factor_gt 0.0895
_refine_ls_restrained_S_all 1.051
_refine_ls_shift/su_max 0.157
_refine_ls_shift/su_mean 0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1622P)^2^+1.1767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2458
_refine_ls_wR_factor_ref 0.2854
_refine_special_details ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary ?
#===================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS
#===================================================================
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
Na01 Na 0.64497(16) 0.7500 0.5000 0.0723(7) Uani 1 2 d S T P . .
O02 O 0.5627(2) 0.80498(14) 0.3533(2) 0.0686(8) Uani 1 1 d . . . . .
O003 O 0.7059(2) 0.67408(17) 0.3503(2) 0.0784(9) Uani 1 1 d . . . . .
N004 N 0.4670(3) 0.7091(3) 0.2500 0.0696(13) Uani 1 2 d S T P . .
C005 C 0.2125(5) 0.5786(4) 0.2500 0.0797(17) Uani 1 2 d S T P . .
C006 C 0.2986(5) 0.6206(4) 0.2500 0.0778(17) Uani 1 2 d S T P . .
C007 C 0.4251(4) 0.6846(3) 0.1484(4) 0.0856(14) Uani 1 1 d . . . . .
H007 H 0.4529 0.6972 0.0771 0.103 Uiso 1 1 calc R . . . .
C008 C 0.3458(4) 0.6432(3) 0.1462(4) 0.0875(14) Uani 1 1 d . . . . .
H008 H 0.3212 0.6291 0.0738 0.105 Uiso 1 1 calc R . . . .
C009 C 0.7872(4) 0.6297(3) 0.3170(4) 0.0963(16) Uani 1 1 d . . . . .
B00A B 0.5611(5) 0.7548(4) 0.2500 0.0680(17) Uani 1 2 d S T P . .
B00C B 0.6577(5) 0.6972(4) 0.2500 0.0683(17) Uani 1 2 d S T P . .
C00D C 0.1669(4) 0.5550(3) 0.1464(5) 0.1006(16) Uani 1 1 d . . . . .
H00D H 0.1917 0.5696 0.0744 0.121 Uiso 1 1 calc R . . . .
C00E C 0.0479(6) 0.4892(5) 0.2500 0.117(3) Uani 1 2 d S T P . .
H00E H -0.0056 0.4594 0.2500 0.140 Uiso 1 2 calc RS T P . .
C00F C 0.0882(4) 0.5116(4) 0.1467(6) 0.115(2) Uani 1 1 d . . . . .
H00F H 0.0615 0.4971 0.0757 0.138 Uiso 1 1 calc R . . . .
C00I C 0.8071(15) 0.5682(11) 0.3830(11) 0.138(7) Uani 0.5 1 d . . . A 1
H00A H 0.7620 0.5298 0.3667 0.208 Uiso 0.5 1 calc GR . . A 1
H00B H 0.8046 0.5811 0.4648 0.208 Uiso 0.5 1 calc GR . . A 1
H00C H 0.8689 0.5505 0.3639 0.208 Uiso 0.5 1 calc GR . . A 1
C00J C 0.6907(7) 0.8879(6) 0.3002(7) 0.090(3) Uani 0.5 1 d . . . B 1
H00J H 0.7385 0.8909 0.3556 0.108 Uiso 0.5 1 calc R . . B 1
C00K C 0.4352(8) 0.8888(7) 0.3223(10) 0.111(4) Uani 0.5 1 d . . . B 2
H00G H 0.4039 0.8461 0.3572 0.133 Uiso 0.5 1 calc R . . B 2
H00H H 0.4140 0.9353 0.3572 0.133 Uiso 0.5 1 calc R . . B 2
C00L C 0.8648(9) 0.6967(10) 0.3372(13) 0.129(5) Uani 0.5 1 d . . . A 1
C00M C 1.0946(12) 0.7743(9) 0.327(2) 0.359(19) Uani 1 1 d . . . . .
O00N O 1.1752(14) 0.8664(11) 0.2500 0.403(16) Uani 1 2 d S T P . .
C00O C 1.145(2) 0.8182(12) 0.3491(19) 0.372(15) Uani 1 1 d . . . . .
C1 C 0.5608(6) 0.8798(3) 0.3134(4) 0.124(3) Uani 1 1 d . . . . .
C3 C 0.5366(15) 0.9326(13) 0.3855(16) 0.097(6) Uani 0.5 1 d . . . B 1
C10 C 0.5833(13) 0.9385(12) 0.4068(17) 0.089(5) Uani 0.5 1 d . . . B 2
H10A H 0.6486 0.9356 0.4270 0.134 Uiso 0.5 1 calc GR . . B 2
H10B H 0.5459 0.9294 0.4755 0.134 Uiso 0.5 1 calc GR . . B 2
H10C H 0.5695 0.9873 0.3765 0.134 Uiso 0.5 1 calc GR . . B 2
C0AA C 0.8672(8) 0.6367(9) 0.3996(10) 0.098(3) Uani 0.5 1 d . . . A 2
H0AA H 0.9213 0.6123 0.3669 0.147 Uiso 0.5 1 calc GR . . A 2
H0AB H 0.8512 0.6137 0.4731 0.147 Uiso 0.5 1 calc GR . . A 2
H0AC H 0.8810 0.6886 0.4122 0.147 Uiso 0.5 1 calc GR . . A 2
C2 C 0.7385(12) 0.5456(6) 0.3487(13) 0.111(4) Uani 0.5 1 d . . . A 2
H2A H 0.6838 0.5382 0.3009 0.167 Uiso 0.5 1 calc GR . . A 2
H2B H 0.7210 0.5443 0.4301 0.167 Uiso 0.5 1 calc GR . . A 2
H2C H 0.7832 0.5067 0.3330 0.167 Uiso 0.5 1 calc GR . . A 2
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
Na01 0.0878(16) 0.0803(14) 0.0488(11) 0.0089(10) 0.000 0.000
O02 0.087(2) 0.0697(16) 0.0489(14) 0.0017(12) 0.0009(13) 0.0075(14)
O003 0.089(2) 0.0912(19) 0.0547(16) 0.0078(14) 0.0064(14) 0.0279(16)
N004 0.076(3) 0.083(3) 0.049(3) 0.000 0.000 -0.003(3)
C005 0.077(4) 0.078(4) 0.084(4) 0.000 0.000 0.007(3)
C006 0.082(4) 0.082(4) 0.069(4) 0.000 0.000 0.008(3)
C007 0.093(3) 0.110(3) 0.054(2) 0.006(2) 0.001(2) -0.014(3)
C008 0.096(4) 0.107(3) 0.059(3) -0.001(2) -0.006(2) -0.020(3)
C009 0.101(4) 0.125(4) 0.062(3) -0.011(3) -0.011(2) 0.038(3)
B00A 0.092(5) 0.068(4) 0.044(3) 0.000 0.000 0.002(4)
B00C 0.086(5) 0.064(4) 0.054(4) 0.000 0.000 0.001(4)
C00D 0.084(3) 0.116(4) 0.102(4) -0.018(3) 0.003(3) -0.001(3)
C00E 0.071(5) 0.112(6) 0.168(10) 0.000 0.000 0.002(4)
C00F 0.073(3) 0.135(5) 0.138(6) -0.027(4) -0.006(3) -0.005(4)
C00I 0.183(17) 0.171(17) 0.061(7) 0.043(9) 0.034(9) 0.103(15)
C00J 0.096(7) 0.109(7) 0.066(5) 0.007(4) -0.016(4) -0.035(6)
C00K 0.108(8) 0.119(8) 0.105(7) 0.047(7) 0.027(6) 0.052(7)
C00L 0.099(9) 0.180(14) 0.108(9) -0.045(10) -0.008(7) 0.003(9)
C00M 0.264(14) 0.232(14) 0.58(6) -0.056(19) 0.10(2) -0.119(12)
O00N 0.267(17) 0.230(16) 0.71(5) 0.000 0.000 -0.073(14)
C00O 0.49(4) 0.30(2) 0.32(2) 0.115(19) -0.18(2) -0.15(2)
C1 0.245(8) 0.067(3) 0.059(3) -0.002(2) -0.048(4) 0.023(4)
C3 0.164(19) 0.079(8) 0.049(7) -0.014(6) -0.002(10) -0.014(12)
C10 0.127(13) 0.076(7) 0.065(9) -0.024(6) -0.002(9) -0.008(10)
C0AA 0.094(8) 0.132(10) 0.069(6) -0.009(7) -0.020(5) 0.031(8)
C2 0.152(13) 0.064(6) 0.117(11) -0.006(6) 0.002(9) 0.024(8)
_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.
;
#==================================================================
# 10. MOLECULAR GEOMETRY
#===================================================================
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
Na01 O02 2.264(3) 4_566 ?
Na01 O02 2.264(3) . ?
Na01 O003 2.346(3) . ?
Na01 O003 2.346(3) 4_566 ?
Na01 B00A 3.087(3) 7_576 ?
Na01 B00A 3.087(3) . ?
Na01 B00C 3.003(2) . ?
Na01 B00C 3.003(2) 7_576 ?
O02 B00A 1.480(5) . ?
O02 C1 1.415(6) . ?
O003 C009 1.454(6) . ?
O003 B00C 1.395(5) . ?
N004 C007 1.373(5) . ?
N004 C007 1.373(5) 6_556 ?
N004 B00A 1.570(9) . ?
C005 C006 1.440(9) . ?
C005 C00D 1.411(6) . ?
C005 C00D 1.411(6) 6_556 ?
C006 C008 1.418(6) . ?
C006 C008 1.418(6) 6_556 ?
C007 H007 0.9300 . ?
C007 C008 1.352(7) . ?
C008 H008 0.9300 . ?
C009 C009 1.525(9) 6_556 ?
C009 C00I 1.363(14) . ?
C009 C00L 1.647(16) . ?
C009 C0AA 1.483(11) . ?
C009 C2 1.697(15) . ?
B00A Na01 3.087(3) 6_556 ?
B00A O02 1.480(5) 6_556 ?
B00A B00C 1.719(10) . ?
B00C Na01 3.003(2) 6_556 ?
B00C O003 1.395(5) 6_556 ?
C00D H00D 0.9300 . ?
C00D C00F 1.363(8) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.369(8) 6_556 ?
C00E C00F 1.369(8) . ?
C00F H00F 0.9300 . ?
C00I H00A 0.9600 . ?
C00I H00B 0.9600 . ?
C00I H00C 0.9600 . ?
C00J C00J 1.144(17) 6_556 ?
C00J H00J 0.9300 . ?
C00J C1 1.863(13) . ?
C00K C00K 1.65(2) 6_556 ?
C00K H00G 0.9700 . ?
C00K H00H 0.9700 . ?
C00K C1 1.798(13) . ?
C00L C00L 1.98(3) 6_556 ?
C00M C00M 1.75(5) 6_556 ?
C00M C00O 1.09(2) . ?
O00N C00O 1.49(2) . ?
O00N C00O 1.49(2) 6_556 ?
C1 C1 1.444(10) 6_556 ?
C1 C3 1.30(2) . ?
C1 C10 1.528(17) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
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
O02 Na01 O02 117.69(17) 4_566 . ?
O02 Na01 O003 118.35(10) . 4_566 ?
O02 Na01 O003 84.72(9) 4_566 4_566 ?
O02 Na01 O003 84.72(9) . . ?
O02 Na01 O003 118.35(10) 4_566 . ?
O02 Na01 B00A 119.42(17) 4_566 . ?
O02 Na01 B00A 26.91(14) 4_566 7_576 ?
O02 Na01 B00A 119.42(17) . 7_576 ?
O02 Na01 B00A 26.91(14) . . ?
O02 Na01 B00C 126.35(15) 4_566 . ?
O02 Na01 B00C 57.97(14) . . ?
O02 Na01 B00C 126.35(15) . 7_576 ?
O02 Na01 B00C 57.97(14) 4_566 7_576 ?
O003 Na01 O003 136.56(18) . 4_566 ?
O003 Na01 B00A 142.79(14) . 7_576 ?
O003 Na01 B00A 59.34(14) . . ?
O003 Na01 B00A 59.34(14) 4_566 7_576 ?
O003 Na01 B00A 142.79(14) 4_566 . ?
O003 Na01 B00C 147.99(17) . 7_576 ?
O003 Na01 B00C 147.99(17) 4_566 . ?
O003 Na01 B00C 26.81(15) 4_566 7_576 ?
O003 Na01 B00C 26.81(15) . . ?
B00A Na01 B00A 134.5(3) . 7_576 ?
B00C Na01 B00A 32.75(19) 7_576 7_576 ?
B00C Na01 B00A 152.58(19) 7_576 . ?
B00C Na01 B00A 152.58(19) . 7_576 ?
B00C Na01 B00A 32.75(19) . . ?
B00C Na01 B00C 173.1(3) 7_576 . ?
B00A O02 Na01 109.3(3) . . ?
C1 O02 Na01 131.2(3) . . ?
C1 O02 B00A 108.6(3) . . ?
C009 O003 Na01 143.2(3) . . ?
B00C O003 Na01 103.9(3) . . ?
B00C O003 C009 110.0(4) . . ?
C007 N004 C007 114.7(5) . 6_556 ?
C007 N004 B00A 122.5(3) . . ?
C007 N004 B00A 122.5(3) 6_556 . ?
C00D C005 C006 123.3(3) 6_556 . ?
C00D C005 C006 123.3(3) . . ?
C00D C005 C00D 113.4(7) 6_556 . ?
C008 C006 C005 123.5(3) 6_556 . ?
C008 C006 C005 123.5(3) . . ?
C008 C006 C008 112.9(6) . 6_556 ?
N004 C007 H007 118.2 . . ?
C008 C007 N004 123.7(4) . . ?
C008 C007 H007 118.2 . . ?
C006 C008 H008 118.8 . . ?
C007 C008 C006 122.4(4) . . ?
C007 C008 H008 118.8 . . ?
O003 C009 C009 105.1(2) . 6_556 ?
O003 C009 C00L 95.8(6) . . ?
O003 C009 C0AA 113.7(6) . . ?
O003 C009 C2 96.0(6) . . ?
C009 C009 C00L 98.0(6) 6_556 . ?
C009 C009 C2 102.3(5) 6_556 . ?
C00I C009 O003 117.6(7) . . ?
C00I C009 C009 123.4(7) . 6_556 ?
C00I C009 C00L 111.8(12) . . ?
C0AA C009 C009 129.3(6) . 6_556 ?
C0AA C009 C2 104.7(9) . . ?
Na01 B00A Na01 134.3(3) 6_556 . ?
O02 B00A Na01 138.0(4) 6_556 . ?
O02 B00A Na01 138.0(4) . 6_556 ?
O02 B00A Na01 43.83(16) . . ?
O02 B00A Na01 43.82(16) 6_556 6_556 ?
O02 B00A O02 105.2(5) 6_556 . ?
O02 B00A N004 109.2(4) . . ?
O02 B00A N004 109.2(4) 6_556 . ?
O02 B00A B00C 110.6(4) . . ?
O02 B00A B00C 110.6(4) 6_556 . ?
N004 B00A Na01 108.41(15) . 6_556 ?
N004 B00A Na01 108.41(15) . . ?
N004 B00A B00C 111.7(5) . . ?
B00C B00A Na01 70.95(15) . 6_556 ?
B00C B00A Na01 70.95(15) . . ?
Na01 B00C Na01 142.6(2) . 6_556 ?
O003 B00C Na01 49.33(16) . . ?
O003 B00C Na01 153.9(4) . 6_556 ?
O003 B00C Na01 153.9(4) 6_556 . ?
O003 B00C Na01 49.33(16) 6_556 6_556 ?
O003 B00C O003 109.7(5) 6_556 . ?
O003 B00C B00A 124.9(3) . . ?
O003 B00C B00A 124.9(3) 6_556 . ?
B00A B00C Na01 76.30(15) . . ?
B00A B00C Na01 76.30(15) . 6_556 ?
C005 C00D H00D 118.4 . . ?
C00F C00D C005 123.2(6) . . ?
C00F C00D H00D 118.4 . . ?
C00F C00E H00E 120.8 6_556 . ?
C00F C00E H00E 120.8 . . ?
C00F C00E C00F 118.4(9) . 6_556 ?
C00D C00F C00E 121.0(7) . . ?
C00D C00F H00F 119.5 . . ?
C00E C00F H00F 119.5 . . ?
C009 C00I H00A 109.5 . . ?
C009 C00I H00B 109.5 . . ?
C009 C00I H00C 109.5 . . ?
H00A C00I H00B 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00B C00I H00C 109.5 . . ?
C00J C00J H00J 132.7 6_556 . ?
C00J C00J C1 94.6(3) 6_556 . ?
C1 C00J H00J 132.7 . . ?
C00K C00K H00G 114.2 6_556 . ?
C00K C00K H00H 114.2 6_556 . ?
C00K C00K C1 86.8(4) 6_556 . ?
H00G C00K H00H 111.3 . . ?
C1 C00K H00G 114.2 . . ?
C1 C00K H00H 114.2 . . ?
C009 C00L C00L 82.0(6) . 6_556 ?
C00O C00M C00M 103(2) . 6_556 ?
C00O O00N C00O 98.8(19) . 6_556 ?
C00M C00O O00N 116(2) . . ?
O02 C1 C00J 94.6(5) . . ?
O02 C1 C00K 94.9(6) . . ?
O02 C1 C1 108.7(2) . 6_556 ?
O02 C1 C10 115.1(9) . . ?
C1 C1 C00J 85.4(3) 6_556 . ?
C1 C1 C00K 93.2(4) 6_556 . ?
C1 C1 C10 134.1(9) 6_556 . ?
C3 C1 O02 119.4(10) . . ?
C3 C1 C00J 105.0(10) . . ?
C3 C1 C1 129.2(9) . 6_556 ?
C10 C1 C00K 96.2(9) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C009 C0AA H0AA 109.5 . . ?
C009 C0AA H0AB 109.5 . . ?
C009 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C009 C2 H2A 109.5 . . ?
C009 C2 H2B 109.5 . . ?
C009 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
_shelx_res_file
;
new.res created by SHELXL-2014/7
TITL new_a.res in Pbcm
REM Old TITL new in Pbcm
REM SHELXT solution in Pbcm
REM R1 0.257, Rweak 0.245, Alpha 0.057, Orientation as input
REM Formula found by SHELXT: C33 N2 O2 Na3
CELL 1.54184 14.2452 17.9055 11.3809 90 90 90
ZERR 4 0.002 0.0022 0.0009 0 0 0
LATT 1
SYMM -X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM +X,0.5-Y,-Z
SFAC C H B N Na O
UNIT 108 128 8 4 4 20
L.S. 4 0 0
PLAN 20
BOND $H
list 4
fmap 2 53
ACTA
REM
REM
REM
WGHT 0.162200 1.176700
FVAR 0.33956
NA01 5 0.644966 0.750000 0.500000 10.50000 0.08777 0.08026 =
0.04878 0.00886 0.00000 0.00000
O02 6 0.562720 0.804983 0.353345 11.00000 0.08701 0.06973 =
0.04892 0.00174 0.00089 0.00747
O003 6 0.705923 0.674084 0.350270 11.00000 0.08921 0.09122 =
0.05471 0.00785 0.00636 0.02785
N004 4 0.467014 0.709102 0.250000 10.50000 0.07627 0.08299 =
0.04950 0.00000 0.00000 -0.00331
C005 1 0.212463 0.578621 0.250000 10.50000 0.07671 0.07803 =
0.08433 0.00000 0.00000 0.00736
C006 1 0.298640 0.620648 0.250000 10.50000 0.08217 0.08241 =
0.06890 0.00000 0.00000 0.00773
C007 1 0.425103 0.684610 0.148401 11.00000 0.09336 0.10962 =
0.05378 0.00616 0.00063 -0.01423
AFIX 43
H007 2 0.452865 0.697197 0.077142 11.00000 -1.20000
AFIX 0
C008 1 0.345757 0.643233 0.146162 11.00000 0.09645 0.10694 =
0.05908 -0.00057 -0.00613 -0.02005
AFIX 43
H008 2 0.321156 0.629052 0.073833 11.00000 -1.20000
AFIX 0
C009 1 0.787182 0.629736 0.316985 11.00000 0.10133 0.12543 =
0.06226 -0.01075 -0.01060 0.03829
B00A 3 0.561097 0.754804 0.250000 10.50000 0.09249 0.06767 =
0.04382 0.00000 0.00000 0.00231
B00C 3 0.657662 0.697241 0.250000 10.50000 0.08634 0.06403 =
0.05450 0.00000 0.00000 0.00066
C00D 1 0.166881 0.554953 0.146373 11.00000 0.08361 0.11643 =
0.10186 -0.01828 0.00268 -0.00115
AFIX 43
H00D 2 0.191733 0.569612 0.074415 11.00000 -1.20000
AFIX 0
C00E 1 0.047866 0.489190 0.250000 10.50000 0.07053 0.11244 =
0.16801 0.00000 0.00000 0.00153
AFIX 43
H00E 2 -0.005619 0.459406 0.250002 10.50000 -1.20000
AFIX 0
C00F 1 0.088179 0.511640 0.146689 11.00000 0.07264 0.13522 =
0.13776 -0.02705 -0.00604 -0.00495
AFIX 43
H00F 2 0.061492 0.497134 0.075690 11.00000 -1.20000
AFIX 0
PART 1
C00I 1 0.807138 0.568239 0.382994 10.50000 0.18338 0.17090 =
0.06117 0.04318 0.03409 0.10342
AFIX 137
H00A 2 0.762004 0.529791 0.366721 10.50000 -1.50000
H00B 2 0.804569 0.581076 0.464829 10.50000 -1.50000
H00C 2 0.868897 0.550533 0.363924 10.50000 -1.50000
AFIX 0
C00J 1 0.690704 0.887899 0.300242 10.50000 0.09561 0.10942 =
0.06567 0.00697 -0.01573 -0.03451
AFIX 43
H00J 2 0.738548 0.890869 0.355644 10.50000 -1.20000
AFIX 0
PART 0
PART 2
C00K 1 0.435236 0.888822 0.322275 10.50000 0.10784 0.11944 =
0.10497 0.04681 0.02655 0.05201
AFIX 23
H00G 2 0.403920 0.846144 0.357195 10.50000 -1.20000
H00H 2 0.414004 0.935261 0.357200 10.50000 -1.20000
AFIX 0
PART 0
PART 1
C00L 1 0.864758 0.696709 0.337170 10.50000 0.09860 0.18024 =
0.10827 -0.04457 -0.00841 0.00350
PART 0
C00M 1 1.094620 0.774315 0.326915 11.00000 0.26372 0.23232 =
0.58012 -0.05559 0.09902 -0.11942
O00N 6 1.175244 0.866375 0.250000 10.50000 0.26742 0.22991 =
0.71250 0.00000 0.00000 -0.07284
C00O 1 1.144583 0.818226 0.349146 11.00000 0.49353 0.30105 =
0.32091 0.11501 -0.17877 -0.15159
C1 1 0.560774 0.879831 0.313434 11.00000 0.24458 0.06663 =
0.05933 -0.00191 -0.04771 0.02303
PART 1
C3 1 0.536583 0.932561 0.385493 10.50000 0.16435 0.07918 =
0.04856 -0.01362 -0.00230 -0.01411
PART 0
PART 2
C10 1 0.583293 0.938468 0.406757 10.50000 0.12658 0.07643 =
0.06451 -0.02383 -0.00154 -0.00836
AFIX 137
H10A 2 0.648615 0.935579 0.426994 10.50000 -1.50000
H10B 2 0.545897 0.929384 0.475460 10.50000 -1.50000
H10C 2 0.569518 0.987292 0.376468 10.50000 -1.50000
AFIX 0
C0AA 1 0.867215 0.636689 0.399555 10.50000 0.09370 0.13226 =
0.06868 -0.00929 -0.02014 0.03115
AFIX 137
H0AA 2 0.921280 0.612329 0.366895 10.50000 -1.50000
H0AB 2 0.851182 0.613687 0.473059 10.50000 -1.50000
H0AC 2 0.881000 0.688554 0.412174 10.50000 -1.50000
AFIX 0
C2 1 0.738523 0.545619 0.348703 10.50000 0.15244 0.06439 =
0.11660 -0.00601 0.00234 0.02390
AFIX 137
H2A 2 0.683793 0.538237 0.300875 10.50000 -1.50000
H2B 2 0.721041 0.544291 0.430140 10.50000 -1.50000
H2C 2 0.783206 0.506738 0.333038 10.50000 -1.50000
AFIX 0
HKLF 4
REM new_a.res in Pbcm
REM R1 = 0.0895 for 1464 Fo > 4sig(Fo) and 0.1286 for all 2355 data
REM 214 parameters refined using 0 restraints
END
WGHT 0.1651 1.0751
REM Highest difference peak 0.329, deepest hole -0.222, 1-sigma level 0.065
Q1 1 0.7348 0.8411 0.2500 10.50000 0.05 0.33
Q2 1 0.3971 0.8422 0.2500 10.50000 0.05 0.32
Q3 1 0.8602 0.7439 0.2500 10.50000 0.05 0.29
Q4 1 1.1954 0.8238 0.3164 11.00000 0.05 0.28
Q5 1 1.1350 0.7490 0.4658 11.00000 0.05 0.27
Q6 1 0.7213 0.9473 0.2500 10.50000 0.05 0.24
Q7 1 1.1185 0.8728 0.3229 11.00000 0.05 0.23
Q8 1 0.6134 0.8603 0.3176 11.00000 0.05 0.22
Q9 1 0.9195 0.6764 0.3287 11.00000 0.05 0.22
Q10 1 1.0224 0.8199 0.2909 11.00000 0.05 0.20
Q11 1 1.0450 0.8376 0.2500 10.50000 0.05 0.19
Q12 1 -0.0342 0.3723 0.2500 10.50000 0.05 0.19
Q13 1 0.6138 0.7216 0.2500 10.50000 0.05 0.19
Q14 1 0.5615 0.9914 0.3426 11.00000 0.05 0.19
Q15 1 0.7563 0.7196 0.3403 11.00000 0.05 0.19
Q16 1 0.5167 0.8392 0.3358 11.00000 0.05 0.19
Q17 1 0.6011 0.6227 0.3254 11.00000 0.05 0.18
Q18 1 0.6781 0.6851 0.3258 11.00000 0.05 0.18
Q19 1 0.8336 0.6770 0.3325 11.00000 0.05 0.17
Q20 1 0.4318 0.8868 0.4169 11.00000 0.05 0.17
;
_shelx_res_checksum 61905
_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 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.610
_chemical_properties_physical Air-sensitive,Moisture-sensitive
#######################################################################
#
# 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_global_CCDC1
_audit_block_doi 10.5517/ccdc.csd.cc1q78x4
_database_code_depnum_ccdc_archive 'CCDC 1585926'
_audit_update_record
;
2017-11-16 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
#===================================================================
# 0. AUDIT DETAILS
_audit_creation_date 2017-05-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number 2014/7
#===================================================================
# 5. CHEMICAL DATA
#===================================================================
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety
'0.25(C64 H78 B2 K2 N4 O8), 0.25(C64 H73 B2 K2 N4 O8)'
_chemical_formula_sum 'C32 H38 B K N2 O4'
_chemical_formula_weight 564.55
_chemical_absolute_configuration ?
_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'
K K 0.3868 1.0657 '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.
;
#===================================================================
# 6. CRYSTAL DATA
#===================================================================
_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 12.3892(10)
_cell_length_b 40.276(5)
_cell_length_c 12.9956(7)
_cell_angle_alpha 90
_cell_angle_beta 90.798(7)
_cell_angle_gamma 90
_cell_volume 6483.9(10)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 2855
_cell_measurement_temperature 175(1)
_cell_measurement_theta_max 66.2700
_cell_measurement_theta_min 4.7160
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 1.716
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.64459
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour 'clear yellowish yellow'
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_modifier yellowish
_exptl_crystal_colour_primary yellow
_exptl_crystal_density_diffrn 1.157
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description needle
_exptl_crystal_F_000 2400
_exptl_crystal_size_max 1.0
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.1
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0470
_diffrn_reflns_av_unetI/netI 0.0889
_diffrn_reflns_Laue_measured_fraction_full 0.817
_diffrn_reflns_Laue_measured_fraction_max 0.786
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 35
_diffrn_reflns_limit_k_min -49
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 17216
_diffrn_reflns_point_group_measured_fraction_full 0.566
_diffrn_reflns_point_group_measured_fraction_max 0.542
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 71.496
_diffrn_reflns_theta_min 3.568
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 175(1)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type AtlasS2
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.786
_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 -11.00 29.00 1.00 13.95 -- -40.81 38.00 -30.00 40
2 \w -94.00 -34.00 1.00 13.95 -- -40.81 125.00-150.00 60
3 \w -112.00 -43.00 1.00 13.95 -- -40.81 -57.00 60.00 69
4 \w 29.00 113.00 1.00 55.77 -- 100.91-125.00-120.00 84
5 \w 20.00 151.00 1.00 55.77 -- 100.91 0.00 30.00 131
6 \w 119.00 145.00 1.00 55.77 -- 100.91 117.00-113.00 26
7 \w 129.00 156.00 1.00 55.77 -- 100.91 125.00-150.00 27
;
#===================================================================
# 7. EXPERIMENTAL DATA
#===================================================================
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0428498000
_diffrn_orient_matrix_UB_12 0.0346683000
_diffrn_orient_matrix_UB_13 0.0280656000
_diffrn_orient_matrix_UB_21 0.1114733000
_diffrn_orient_matrix_UB_22 0.0150808000
_diffrn_orient_matrix_UB_23 -0.0227354000
_diffrn_orient_matrix_UB_31 -0.0348340000
_diffrn_orient_matrix_UB_32 0.0055926000
_diffrn_orient_matrix_UB_33 -0.1129967000
_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 0.358
_reflns_Friedel_fraction_full 0.307
_reflns_Friedel_fraction_max 0.290
_reflns_number_gt 8960
_reflns_number_total 13676
_reflns_odcompleteness_completeness 83.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 64.99
#===================================================================
# 8. REFINEMENT DATA
#===================================================================
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.38.43f (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 ?
_refine_diff_density_max 0.242
_refine_diff_density_min -0.257
_refine_diff_density_rms 0.047
_refine_ls_abs_structure_details
;
Flack x determined using 1704 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack 0.437(17)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.000
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1465
_refine_ls_number_reflns 13676
_refine_ls_number_restraints 1
_refine_ls_R_factor_all 0.0999
_refine_ls_R_factor_gt 0.0683
_refine_ls_restrained_S_all 1.000
_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^)+(0.0829P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1631
_refine_ls_wR_factor_ref 0.1833
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
C00Q(H00Q), C013(H013), C014(H014), C016(H016), C01D(H01N), C01F(H01Q),
C01V(H01V), C021(H021), C027(H027), C02P(H02R), C033(H033), C036(H036),
C03M(H6AA)
2.b Secondary CH2 refined with riding coordinates:
C049(H04D,H04E), C04C(H04F,H04G)
2.c Aromatic/amide H refined with riding coordinates:
C00T(H00T), C00U(H00U), C00Z(H00Z), C011(H011), C018(H018), C01A(H01A),
C01E(H01P), C01O(H01O), C01Q(H01S), C01R(H01R), C01U(H01X), C01Y(H01Y),
C020(H020), C024(H024), C026(H026), C028(H028), C029(H029), C02E(H02E),
C02J(H02J), C02K(H1AA), C02Q(H02S), C02R(H02T), C02S(H02U), C02T(H3AA),
C02V(H02V), C02W(H02W), C02X(H02X), C030(H030), C031(H031), C034(H034),
C035(H035), C038(H038), C039(H039), C03A(H03A), C03B(H03O), C03D(H03P),
C03E(H03Q), C03G(H03G), C03H(H03H), C03I(H03I), C03J(H03Y), C03K(H03),
C03L(H5AA), C03N(H03N), C03Q(H7AA), C03R(H03R), C03S(H03S), C03U(H03U),
C03V(H8AA), C03X(H03X), C03Y(H9AA), C03Z(H03Z), C040(H040), C041(H041),
C042(H042), C043(H043), C044(H044), C047(H047), C048(H048), C04A(H04O),
C04B(H04P), C04D(H04H)
2.d Idealised Me refined as rotating group:
C01B(H01K,H01L,H01M), C01N(H01B,H01C,H01D), C01P(H01E,H01F,H01G), C01S(H01T,
H01U,H01W), C01W(H01H,H01I,H01J), C022(H02A,H02B,H02C), C023(H02Y,H,HA),
C02A(H02Z,HB,HC), C02C(H02,HD,HE), C02F(H02D,H02F,H02G), C02H(H0AA,HF,HG),
C02L(H02H,H02I,H02K), C02M(H02L,H02M,H02N), C02N(H2AA,HH,HI), C02O(H02O,H02P,
H02Q), C02U(H4AA,HJ,HK), C032(H03K,H03L,H03M), C03F(H03T,H03V,H03W), C03T(H03B,
H03C,H03D), C03W(H03E,H03F,H03J), C045(H04L,H04M,H04N), C046(H04A,H04B,H04C),
C04E(H04I,H04J,H04K), C04H(H04Q,H04R,H04S)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
#===================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS
#===================================================================
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
K001 K 0.54151(18) 0.64997(6) 0.67494(13) 0.0493(5) Uani 1 1 d . . . . .
K002 K 0.96478(17) 0.34919(6) 0.91964(13) 0.0487(5) Uani 1 1 d . . . . .
K003 K 0.63194(18) 0.65021(5) 0.17990(12) 0.0510(5) Uani 1 1 d . . . . .
K004 K 0.87013(17) 0.35026(5) 0.41517(12) 0.0490(5) Uani 1 1 d . . . . .
O005 O 0.6318(5) 0.68855(15) 0.3469(4) 0.0438(14) Uani 1 1 d . . . . .
O006 O 0.5672(5) 0.69046(15) 0.5135(4) 0.0423(14) Uani 1 1 d . . . . .
O007 O 0.9624(5) 0.30962(15) 1.0850(4) 0.0428(14) Uani 1 1 d . . . . .
O008 O 0.5996(5) 0.68816(15) 0.0139(4) 0.0447(15) Uani 1 1 d . . . . .
O009 O 0.5368(5) 0.68746(16) -0.1556(4) 0.0468(15) Uani 1 1 d . . . . .
O00A O 0.8679(5) 0.31260(16) 0.5868(4) 0.0460(15) Uani 1 1 d . . . . .
O00B O 0.8999(5) 0.30833(16) 1.2514(4) 0.0459(15) Uani 1 1 d . . . . .
O00C O 0.9333(5) 0.30889(16) 0.7541(4) 0.0488(16) Uani 1 1 d . . . . .
O00D O 0.6567(6) 0.3331(2) 0.3988(5) 0.068(2) Uani 1 1 d . . . . .
N00E N 0.7848(6) 0.33526(18) 1.1048(5) 0.0438(17) Uani 1 1 d . . . . .
N00F N 0.9253(6) 0.36490(19) 1.1811(5) 0.0422(18) Uani 1 1 d . . . . .
N00G N 0.4529(6) 0.66275(18) 0.3699(5) 0.0419(17) Uani 1 1 d . . . . .
N00H N 1.0469(6) 0.3380(2) 0.6111(5) 0.0457(18) Uani 1 1 d . . . . .
N00I N 0.7114(6) 0.66070(18) -0.1301(5) 0.0458(18) Uani 1 1 d . . . . .
O00J O 0.8429(6) 0.6651(2) 0.1637(5) 0.068(2) Uani 1 1 d . . . . .
O00K O 0.7894(7) 0.5995(2) 0.2258(6) 0.074(2) Uani 1 1 d . . . . .
O00L O 1.1729(6) 0.3346(3) 0.8962(7) 0.088(3) Uani 1 1 d . . . . .
N00M N 0.5941(6) 0.63421(19) 0.4455(5) 0.0449(19) Uani 1 1 d . . . . .
N00N N 0.9069(6) 0.3662(2) 0.6917(6) 0.0485(19) Uani 1 1 d . . . . .
O00O O 0.7145(7) 0.3964(2) 0.4701(7) 0.088(3) Uani 1 1 d . . . . .
N00P N 0.5693(6) 0.6323(2) -0.0557(6) 0.0468(18) Uani 1 1 d . . . . .
C00Q C 0.7496(7) 0.6260(2) -0.1151(6) 0.046(2) Uani 1 1 d . . . . .
H00Q H 0.7926 0.6245 -0.0514 0.055 Uiso 1 1 calc R . . . .
O00R O 0.3877(7) 0.6001(3) 0.7247(7) 0.089(3) Uani 1 1 d . . . . .
C00S C 0.9525(7) 0.2775(2) 1.2358(6) 0.043(2) Uani 1 1 d . . . . .
C00T C 0.6265(9) 0.3244(3) 1.0072(7) 0.052(2) Uani 1 1 d . . . . .
H00T H 0.5734 0.3093 0.9872 0.062 Uiso 1 1 calc R . . . .
C00U C 0.8150(8) 0.6155(3) -0.2031(8) 0.054(2) Uani 1 1 d . . . . .
H00U H 0.8112 0.5935 -0.2249 0.065 Uiso 1 1 calc R . . . .
O00V O 1.1212(8) 0.3949(2) 0.9788(8) 0.089(3) Uani 1 1 d . . . . .
C00W C 0.5419(8) 0.3688(3) 0.8908(7) 0.053(3) Uani 1 1 d . . . . .
C00X C 0.4789(9) 0.7134(3) -0.1068(6) 0.051(3) Uani 1 1 d . . . . .
C00Y C 0.6870(8) 0.7156(2) 0.3971(6) 0.044(2) Uani 1 1 d . . . . .
C00Z C 0.7134(8) 0.3138(2) 1.0606(6) 0.047(2) Uani 1 1 d . . . . .
H00Z H 0.7251 0.2911 1.0677 0.056 Uiso 1 1 calc R . . . .
C010 C 0.8125(8) 0.2855(2) 0.6345(6) 0.047(2) Uani 1 1 d . . . . .
C011 C 1.1150(8) 0.3168(3) 0.5644(7) 0.050(2) Uani 1 1 d . . . . .
H011 H 1.1010 0.2942 0.5682 0.060 Uiso 1 1 calc R . . . .
C012 C 0.8796(8) 0.6364(3) -0.2528(7) 0.049(2) Uani 1 1 d . . . . .
C013 C 1.0158(8) 0.3768(2) 1.2342(7) 0.049(2) Uani 1 1 d . . . . .
H013 H 1.0841 0.3652 1.2228 0.058 Uiso 1 1 calc R . . . .
C014 C 0.7475(9) 0.3696(2) 1.1205(7) 0.049(2) Uani 1 1 d . . . . .
H014 H 0.7038 0.3709 1.1827 0.058 Uiso 1 1 calc R . . . .
C015 C 0.8798(8) 0.2779(2) 0.7325(7) 0.048(2) Uani 1 1 d . . . . .
C016 C 0.8204(8) 0.3779(2) 0.7423(7) 0.047(2) Uani 1 1 d . . . . .
H016 H 0.7520 0.3663 0.7291 0.056 Uiso 1 1 calc R . . . .
C017 C 0.5492(8) 0.7197(2) -0.0034(6) 0.047(2) Uani 1 1 d . . . . .
C018 C 0.5173(8) 0.3461(4) 0.8137(7) 0.067(3) Uani 1 1 d . . . . .
H018 H 0.5438 0.3246 0.8179 0.080 Uiso 1 1 calc R . . . .
C019 C 0.6149(8) 0.3588(2) 0.9805(7) 0.047(2) Uani 1 1 d . . . . .
C01A C 0.3811(8) 0.6837(3) 0.3267(7) 0.052(2) Uani 1 1 d . . . . .
H01A H 0.3934 0.7063 0.3350 0.062 Uiso 1 1 calc R . . . .
C01B C 0.6195(9) 0.3102(3) 0.3261(8) 0.066(3) Uani 1 1 d . . . . .
H01K H 0.5965 0.3218 0.2650 0.099 Uiso 1 1 calc GR . . . .
H01L H 0.5599 0.2981 0.3537 0.099 Uiso 1 1 calc GR . . . .
H01M H 0.6766 0.2951 0.3096 0.099 Uiso 1 1 calc GR . . . .
O01C O 0.3317(6) 0.6633(3) 0.6608(6) 0.083(3) Uani 1 1 d . . . . .
C01D C 1.0830(9) 0.3719(2) 0.6310(7) 0.047(2) Uani 1 1 d . . . . .
H01N H 1.1267 0.3725 0.6944 0.057 Uiso 1 1 calc R . . . .
C01E C 1.2043(7) 0.3273(3) 0.5114(7) 0.050(2) Uani 1 1 d . . . . .
H01P H 1.2572 0.3125 0.4906 0.060 Uiso 1 1 calc R . . . .
C01F C 0.9805(8) 0.3906(2) 0.6464(6) 0.045(2) Uani 1 1 d . . . . .
H01Q H 0.9516 0.3979 0.5795 0.054 Uiso 1 1 calc R . . . .
C01G C 1.0199(8) 0.2831(2) 1.1357(6) 0.043(2) Uani 1 1 d . . . . .
C01H C 0.5696(9) 0.5357(3) 0.0822(8) 0.057(3) Uani 1 1 d . . . . .
C01I C 0.9184(9) 0.4587(3) 1.3320(6) 0.050(2) Uani 1 1 d . . . . .
C01J C 0.8125(8) 0.4090(3) 0.7765(7) 0.054(2) Uani 1 1 d . . . . .
C01K C 0.6193(8) 0.7219(2) 0.4950(6) 0.046(2) Uani 1 1 d . . . . .
C01L C 0.8516(7) 0.3891(2) 1.1357(6) 0.0388(19) Uani 1 1 d . . . . .
C01M C 0.2832(8) 0.6392(2) 0.2431(6) 0.046(2) Uani 1 1 d . . . . .
C01N C 0.5342(9) 0.7480(2) 0.4801(8) 0.059(3) Uani 1 1 d . . . . .
H01B H 0.4975 0.7445 0.4155 0.089 Uiso 1 1 calc GR . . . .
H01C H 0.5674 0.7696 0.4803 0.089 Uiso 1 1 calc GR . . . .
H01D H 0.4833 0.7467 0.5350 0.089 Uiso 1 1 calc GR . . . .
C01O C 0.4779(8) 0.5904(3) 0.0415(8) 0.056(3) Uani 1 1 d . . . . .
H01O H 0.4165 0.5835 0.0760 0.068 Uiso 1 1 calc R . . . .
C01P C 0.6928(10) 0.7443(3) 0.3218(7) 0.064(3) Uani 1 1 d . . . . .
H01E H 0.7419 0.7388 0.2679 0.096 Uiso 1 1 calc GR . . . .
H01F H 0.7178 0.7638 0.3572 0.096 Uiso 1 1 calc GR . . . .
H01G H 0.6224 0.7483 0.2927 0.096 Uiso 1 1 calc GR . . . .
C01Q C 0.5833(9) 0.3552(4) 0.4405(10) 0.074(4) Uani 1 1 d . . . . .
H01S H 0.5101 0.3549 0.4241 0.089 Uiso 1 1 calc R . . . .
C01R C 0.9200(11) 0.6432(3) 0.2053(9) 0.071(3) Uani 1 1 d . . . . .
H01R H 0.9930 0.6435 0.1899 0.085 Uiso 1 1 calc R . . . .
C01S C 1.2108(10) 0.3089(3) 0.8345(8) 0.069(3) Uani 1 1 d . . . . .
H01T H 1.2504 0.2933 0.8762 0.103 Uiso 1 1 calc GR . . . .
H01U H 1.2571 0.3178 0.7828 0.103 Uiso 1 1 calc GR . . . .
H01W H 1.1507 0.2978 0.8020 0.103 Uiso 1 1 calc GR . . . .
C01T C 1.2120(7) 0.3624(3) 0.4896(6) 0.046(2) Uani 1 1 d . . . . .
C01U C 1.0219(8) 0.4074(3) 1.2688(7) 0.053(2) Uani 1 1 d . . . . .
H01X H 1.0868 0.4155 1.2956 0.064 Uiso 1 1 calc R . . . .
C01V C 0.4165(7) 0.6290(3) 0.3833(7) 0.045(2) Uani 1 1 d . . . . .
H01V H 0.3726 0.6278 0.4454 0.054 Uiso 1 1 calc R . . . .
C01W C 0.6349(9) 0.7460(3) -0.0147(8) 0.061(3) Uani 1 1 d . . . . .
H01H H 0.6802 0.7464 0.0458 0.091 Uiso 1 1 calc GR . . . .
H01I H 0.6011 0.7673 -0.0234 0.091 Uiso 1 1 calc GR . . . .
H01J H 0.6779 0.7412 -0.0737 0.091 Uiso 1 1 calc GR . . . .
C01X C 0.6036(9) 0.5689(3) 0.5182(7) 0.052(2) Uani 1 1 d . . . . .
C01Y C 0.8545(9) 0.4647(3) 0.9271(8) 0.064(3) Uani 1 1 d . . . . .
H01Y H 0.8134 0.4471 0.9514 0.077 Uiso 1 1 calc R . . . .
C01Z C 0.9476(8) 0.6261(3) -0.3383(7) 0.058(3) Uani 1 1 d . . . . .
C020 C 0.2898(9) 0.6742(3) 0.2704(7) 0.055(3) Uani 1 1 d . . . . .
H020 H 0.2363 0.6893 0.2514 0.066 Uiso 1 1 calc R . . . .
C021 C 0.6842(7) 0.6220(3) 0.4899(7) 0.048(2) Uani 1 1 d . . . . .
H021 H 0.7512 0.6341 0.4760 0.057 Uiso 1 1 calc R . . . .
C022 C 0.3635(8) 0.7027(3) -0.0858(8) 0.062(3) Uani 1 1 d . . . . .
H02A H 0.3288 0.6962 -0.1492 0.093 Uiso 1 1 calc GR . . . .
H02B H 0.3247 0.7208 -0.0559 0.093 Uiso 1 1 calc GR . . . .
H02C H 0.3641 0.6842 -0.0390 0.093 Uiso 1 1 calc GR . . . .
C023 C 0.8188(10) 0.2684(3) 0.8278(6) 0.061(3) Uani 1 1 d . . . . .
H02Y H 0.8689 0.2648 0.8837 0.092 Uiso 1 1 calc GR . . . .
H H 0.7788 0.2483 0.8150 0.092 Uiso 1 1 calc GR . . . .
HA H 0.7699 0.2859 0.8454 0.092 Uiso 1 1 calc GR . . . .
C024 C 0.8674(9) 0.6708(3) -0.2285(7) 0.057(3) Uani 1 1 d . . . . .
H024 H 0.9186 0.6860 -0.2503 0.068 Uiso 1 1 calc R . . . .
C025 C 0.9248(8) 0.4290(2) 1.2650(6) 0.046(2) Uani 1 1 d . . . . .
C026 C 0.7826(8) 0.6811(2) -0.1744(7) 0.052(2) Uani 1 1 d . . . . .
H026 H 0.7724 0.7038 -0.1671 0.063 Uiso 1 1 calc R . . . .
C027 C 0.5192(8) 0.6094(2) 0.4015(6) 0.047(2) Uani 1 1 d . . . . .
H027 H 0.5467 0.6022 0.3348 0.056 Uiso 1 1 calc R . . . .
C028 C 0.6066(13) 0.4815(4) 0.7086(10) 0.090(4) Uani 1 1 d . . . . .
H028 H 0.6061 0.4629 0.7513 0.109 Uiso 1 1 calc R . . . .
C029 C 0.6811(8) 0.3800(2) 1.0279(7) 0.051(2) Uani 1 1 d . . . . .
H029 H 0.6865 0.4016 1.0036 0.062 Uiso 1 1 calc R . . . .
C02A C 0.8077(10) 0.2568(3) 0.5592(7) 0.066(3) Uani 1 1 d . . . . .
H02Z H 0.7708 0.2637 0.4974 0.099 Uiso 1 1 calc GR . . . .
HB H 0.7696 0.2386 0.5895 0.099 Uiso 1 1 calc GR . . . .
HC H 0.8797 0.2499 0.5430 0.099 Uiso 1 1 calc GR . . . .
C02B C 0.9061(9) 0.4310(2) 0.7718(7) 0.052(2) Uani 1 1 d . . . . .
C02C C 0.8642(9) 0.2514(3) 1.2213(9) 0.065(3) Uani 1 1 d . . . . .
H02 H 0.8135 0.2532 1.2763 0.097 Uiso 1 1 calc GR . . . .
HD H 0.8959 0.2297 1.2219 0.097 Uiso 1 1 calc GR . . . .
HE H 0.8275 0.2550 1.1567 0.097 Uiso 1 1 calc GR . . . .
C02D C 0.9091(9) 0.4616(3) 0.8336(7) 0.060(3) Uani 1 1 d . . . . .
C02E C 0.3496(8) 0.6173(3) 0.2930(6) 0.053(3) Uani 1 1 d . . . . .
H02E H 0.3535 0.5954 0.2713 0.063 Uiso 1 1 calc R . . . .
C02F C 0.6877(10) 0.7309(3) 0.5897(6) 0.064(3) Uani 1 1 d . . . . .
H02D H 0.6426 0.7318 0.6491 0.096 Uiso 1 1 calc GR . . . .
H02F H 0.7209 0.7522 0.5794 0.096 Uiso 1 1 calc GR . . . .
H02G H 0.7427 0.7144 0.6001 0.096 Uiso 1 1 calc GR . . . .
C02G C 0.6022(10) 0.5381(3) 0.5817(7) 0.059(3) Uani 1 1 d . . . . .
C02H C 0.9655(10) 0.2517(3) 0.7160(9) 0.067(3) Uani 1 1 d . . . . .
H0AA H 1.0043 0.2566 0.6545 0.101 Uiso 1 1 calc GR . . . .
HF H 0.9319 0.2303 0.7095 0.101 Uiso 1 1 calc GR . . . .
HG H 1.0147 0.2515 0.7738 0.101 Uiso 1 1 calc GR . . . .
C02I C 0.5647(9) 0.5676(2) 0.0242(7) 0.054(3) Uani 1 1 d . . . . .
C02J C 0.5335(11) 0.5121(3) 0.5592(10) 0.075(3) Uani 1 1 d . . . . .
H02J H 0.4864 0.5131 0.5029 0.090 Uiso 1 1 calc R . . . .
C02K C 0.9914(9) 0.4200(2) 0.7168(7) 0.053(2) Uani 1 1 d . . . . .
H1AA H 1.0575 0.4308 0.7230 0.064 Uiso 1 1 calc R . . . .
C02L C 0.4777(9) 0.7272(3) 0.0898(7) 0.065(3) Uani 1 1 d . . . . .
H02H H 0.4342 0.7082 0.1049 0.098 Uiso 1 1 calc GR . . . .
H02I H 0.4318 0.7458 0.0742 0.098 Uiso 1 1 calc GR . . . .
H02K H 0.5227 0.7324 0.1484 0.098 Uiso 1 1 calc GR . . . .
C02M C 0.4737(10) 0.7431(3) -0.1773(7) 0.068(3) Uani 1 1 d . . . . .
H02L H 0.5456 0.7501 -0.1934 0.101 Uiso 1 1 calc GR . . . .
H02M H 0.4366 0.7609 -0.1437 0.101 Uiso 1 1 calc GR . . . .
H02N H 0.4357 0.7372 -0.2395 0.101 Uiso 1 1 calc GR . . . .
C02N C 1.0230(9) 0.2534(3) 1.0646(7) 0.060(3) Uani 1 1 d . . . . .
H2AA H 0.9506 0.2465 1.0482 0.089 Uiso 1 1 calc GR . . . .
HH H 1.0609 0.2356 1.0979 0.089 Uiso 1 1 calc GR . . . .
HI H 1.0594 0.2594 1.0025 0.089 Uiso 1 1 calc GR . . . .
C02O C 0.8036(8) 0.7042(3) 0.4206(7) 0.054(3) Uani 1 1 d . . . . .
H02O H 0.8031 0.6874 0.4729 0.082 Uiso 1 1 calc GR . . . .
H02P H 0.8455 0.7228 0.4442 0.082 Uiso 1 1 calc GR . . . .
H02Q H 0.8349 0.6954 0.3592 0.082 Uiso 1 1 calc GR . . . .
C02P C 0.4863(8) 0.6221(3) 0.0072(7) 0.052(2) Uani 1 1 d . . . . .
H02R H 0.4175 0.6338 -0.0034 0.062 Uiso 1 1 calc R . . . .
C02Q C 0.6737(12) 0.5063(4) 0.7271(10) 0.084(4) Uani 1 1 d . . . . .
H02S H 0.7230 0.5047 0.7815 0.100 Uiso 1 1 calc R . . . .
C02R C 0.9763(8) 0.6486(4) -0.4160(7) 0.073(4) Uani 1 1 d . . . . .
H02T H 0.9520 0.6704 -0.4115 0.087 Uiso 1 1 calc R . . . .
C02S C 0.6954(9) 0.5899(2) 0.5199(7) 0.054(2) Uani 1 1 d . . . . .
H02U H 0.7623 0.5819 0.5414 0.065 Uiso 1 1 calc R . . . .
C02T C 0.8409(9) 0.4190(2) 1.2043(6) 0.049(2) Uani 1 1 d . . . . .
H3AA H 0.7762 0.4307 1.2052 0.058 Uiso 1 1 calc R . . . .
C02U C 1.1341(9) 0.2938(3) 1.1589(9) 0.063(3) Uani 1 1 d . . . . .
H4AA H 1.1673 0.3012 1.0967 0.094 Uiso 1 1 calc GR . . . .
HJ H 1.1741 0.2753 1.1866 0.094 Uiso 1 1 calc GR . . . .
HK H 1.1339 0.3115 1.2081 0.094 Uiso 1 1 calc GR . . . .
C02V C 0.5873(10) 0.5059(3) 0.0329(10) 0.079(3) Uani 1 1 d . . . . .
H02V H 0.5942 0.5054 -0.0382 0.095 Uiso 1 1 calc R . . . .
C02W C 0.5120(9) 0.5799(2) 0.4704(6) 0.050(2) Uani 1 1 d . . . . .
H02W H 0.4464 0.5692 0.4804 0.060 Uiso 1 1 calc R . . . .
C02X C 0.5786(11) 0.4766(4) 0.1927(12) 0.093(4) Uani 1 1 d . . . . .
H02X H 0.5807 0.4569 0.2296 0.111 Uiso 1 1 calc R . . . .
C02Y C 1.2808(8) 0.3742(3) 0.4010(7) 0.063(3) Uani 1 1 d . . . . .
B02Z B 0.5645(8) 0.6703(3) 0.4199(7) 0.039(2) Uani 1 1 d . . . . .
C030 C 0.5948(11) 0.4767(3) 0.0899(10) 0.083(4) Uani 1 1 d . . . . .
H030 H 0.6111 0.4569 0.0567 0.099 Uiso 1 1 calc R . . . .
C031 C 0.4521(9) 0.3556(5) 0.7293(8) 0.089(5) Uani 1 1 d . . . . .
H031 H 0.4343 0.3404 0.6780 0.106 Uiso 1 1 calc R . . . .
C032 C 1.0204(10) 0.2687(3) 1.3309(6) 0.062(3) Uani 1 1 d . . . . .
H03K H 1.0620 0.2877 1.3518 0.094 Uiso 1 1 calc GR . . . .
H03L H 1.0682 0.2507 1.3149 0.094 Uiso 1 1 calc GR . . . .
H03M H 0.9738 0.2622 1.3857 0.094 Uiso 1 1 calc GR . . . .
C033 C 0.8685(10) 0.6193(3) 0.2780(7) 0.071(3) Uani 1 1 d . . . . .
H033 H 0.8861 0.6176 0.3516 0.085 Uiso 1 1 calc R . . . .
C034 C 0.5361(13) 0.4836(3) 0.6237(12) 0.095(5) Uani 1 1 d . . . . .
H034 H 0.4899 0.4659 0.6091 0.114 Uiso 1 1 calc R . . . .
C035 C 1.3163(9) 0.4069(4) 0.3963(11) 0.088(4) Uani 1 1 d . . . . .
H035 H 1.2984 0.4213 0.4490 0.106 Uiso 1 1 calc R . . . .
C036 C 0.6409(8) 0.6077(2) -0.1018(7) 0.050(2) Uani 1 1 d . . . . .
H036 H 0.6123 0.6024 -0.1706 0.060 Uiso 1 1 calc R . . . .
B037 B 0.6016(10) 0.6688(3) -0.0812(8) 0.049(3) Uani 1 1 d . . . . .
C038 C 1.3047(9) 0.3531(4) 0.3204(7) 0.078(4) Uani 1 1 d . . . . .
H038 H 1.2796 0.3313 0.3208 0.093 Uiso 1 1 calc R . . . .
C039 C 1.1507(8) 0.3841(3) 0.5402(7) 0.055(3) Uani 1 1 d . . . . .
H039 H 1.1491 0.4063 0.5207 0.066 Uiso 1 1 calc R . . . .
C03A C 0.5480(10) 0.5349(3) 0.1871(8) 0.070(3) Uani 1 1 d . . . . .
H03A H 0.5255 0.5543 0.2192 0.084 Uiso 1 1 calc R . . . .
C03B C 0.8840(11) 0.5113(3) 1.4685(10) 0.083(4) Uani 1 1 d . . . . .
H03O H 0.8723 0.5285 1.5150 0.099 Uiso 1 1 calc R . . . .
B03C B 0.8961(8) 0.3280(3) 1.1569(6) 0.041(2) Uani 1 1 d . . . . .
C03D C 0.9691(11) 0.4595(3) 1.4263(8) 0.072(3) Uani 1 1 d . . . . .
H03P H 1.0154 0.4423 1.4453 0.086 Uiso 1 1 calc R . . . .
C03E C 0.9716(11) 0.4886(3) 0.8027(8) 0.079(4) Uani 1 1 d . . . . .
H03Q H 1.0098 0.4871 0.7418 0.095 Uiso 1 1 calc R . . . .
C03F C 0.6975(8) 0.2968(3) 0.6565(8) 0.062(3) Uani 1 1 d . . . . .
H03T H 0.6990 0.3133 0.7098 0.092 Uiso 1 1 calc GR . . . .
H03V H 0.6554 0.2782 0.6785 0.092 Uiso 1 1 calc GR . . . .
H03W H 0.6657 0.3061 0.5952 0.092 Uiso 1 1 calc GR . . . .
C03G C 0.1899(9) 0.6520(4) 0.0768(7) 0.072(3) Uani 1 1 d . . . . .
H03G H 0.2128 0.6739 0.0826 0.087 Uiso 1 1 calc R . . . .
C03H C 0.1265(10) 0.6424(4) -0.0102(7) 0.082(4) Uani 1 1 d . . . . .
H03H H 0.1054 0.6582 -0.0586 0.098 Uiso 1 1 calc R . . . .
C03I C 0.6722(11) 0.5344(3) 0.6675(8) 0.076(3) Uani 1 1 d . . . . .
H03I H 0.7191 0.5516 0.6843 0.091 Uiso 1 1 calc R . . . .
C03J C 0.9783(12) 0.5169(3) 0.8590(10) 0.088(4) Uani 1 1 d . . . . .
H03Y H 1.0198 0.5345 0.8359 0.106 Uiso 1 1 calc R . . . .
C03K C 1.4001(12) 0.3962(6) 0.2343(14) 0.127(8) Uani 1 1 d . . . . .
H03 H 1.4385 0.4034 0.1776 0.152 Uiso 1 1 calc R . . . .
C03L C 0.8620(11) 0.4939(4) 0.9833(10) 0.085(4) Uani 1 1 d . . . . .
H5AA H 0.8243 0.4960 1.0443 0.102 Uiso 1 1 calc R . . . .
C03M C 0.6296(12) 0.3781(4) 0.5100(12) 0.110(6) Uani 1 1 d . . . . .
H6AA H 0.6139 0.3778 0.5837 0.131 Uiso 1 1 calc R . . . .
C03N C 0.0969(10) 0.6104(5) -0.0225(9) 0.091(5) Uani 1 1 d . . . . .
H03N H 0.0594 0.6040 -0.0818 0.110 Uiso 1 1 calc R . . . .
C03O C 0.2179(8) 0.6299(3) 0.1522(7) 0.059(3) Uani 1 1 d . . . . .
B03P B 0.9376(9) 0.3305(3) 0.6613(6) 0.042(2) Uani 1 1 d . . . . .
C03Q C 1.2545(8) 0.3536(3) 0.9428(8) 0.062(3) Uani 1 1 d . . . . .
H7AA H 1.3270 0.3476 0.9418 0.075 Uiso 1 1 calc R . . . .
C03R C 1.0405(9) 0.6395(5) -0.5009(8) 0.096(6) Uani 1 1 d . . . . .
H03R H 1.0598 0.6549 -0.5508 0.115 Uiso 1 1 calc R . . . .
C03S C 0.9883(10) 0.5937(3) -0.3459(10) 0.081(4) Uani 1 1 d . . . . .
H03S H 0.9740 0.5785 -0.2939 0.097 Uiso 1 1 calc R . . . .
C03T C 0.8830(9) 0.6876(3) 0.0907(8) 0.062(3) Uani 1 1 d . . . . .
H03B H 0.9078 0.6756 0.0317 0.092 Uiso 1 1 calc GR . . . .
H03C H 0.9419 0.6999 0.1206 0.092 Uiso 1 1 calc GR . . . .
H03D H 0.8267 0.7026 0.0699 0.092 Uiso 1 1 calc GR . . . .
C03U C 1.0495(10) 0.5836(4) -0.4295(13) 0.097(5) Uani 1 1 d . . . . .
H03U H 1.0738 0.5618 -0.4334 0.116 Uiso 1 1 calc R . . . .
C03V C 0.9238(10) 0.5195(3) 0.9502(11) 0.081(4) Uani 1 1 d . . . . .
H8AA H 0.9292 0.5388 0.9891 0.098 Uiso 1 1 calc R . . . .
C03W C 0.4054(13) 0.5694(4) 0.7637(11) 0.097(5) Uani 1 1 d . . . . .
H03E H 0.4543 0.5576 0.7202 0.146 Uiso 1 1 calc GR . . . .
H03F H 0.3383 0.5576 0.7668 0.146 Uiso 1 1 calc GR . . . .
H03J H 0.4362 0.5713 0.8316 0.146 Uiso 1 1 calc GR . . . .
C03X C 0.6452(9) 0.5755(3) -0.0400(7) 0.055(2) Uani 1 1 d . . . . .
H03X H 0.7038 0.5613 -0.0467 0.066 Uiso 1 1 calc R . . . .
C03Y C 1.3781(11) 0.4187(5) 0.3149(15) 0.120(7) Uani 1 1 d . . . . .
H9AA H 1.4036 0.4404 0.3138 0.143 Uiso 1 1 calc R . . . .
C03Z C 0.1214(11) 0.5875(4) 0.0505(11) 0.088(4) Uani 1 1 d . . . . .
H03Z H 0.0990 0.5656 0.0425 0.106 Uiso 1 1 calc R . . . .
C040 C 0.5046(10) 0.4006(3) 0.8842(11) 0.079(4) Uani 1 1 d . . . . .
H040 H 0.5226 0.4158 0.9353 0.095 Uiso 1 1 calc R . . . .
C041 C 0.8539(12) 0.4855(3) 1.3083(9) 0.081(4) Uani 1 1 d . . . . .
H041 H 0.8219 0.4862 1.2432 0.098 Uiso 1 1 calc R . . . .
C042 C 0.5586(12) 0.5071(3) 0.2432(10) 0.089(4) Uani 1 1 d . . . . .
H042 H 0.5529 0.5078 0.3144 0.107 Uiso 1 1 calc R . . . .
C043 C 0.8334(12) 0.5115(3) 1.3748(10) 0.084(4) Uani 1 1 d . . . . .
H043 H 0.7866 0.5286 1.3561 0.101 Uiso 1 1 calc R . . . .
C044 C 0.1805(10) 0.5971(3) 0.1381(10) 0.075(3) Uani 1 1 d . . . . .
H044 H 0.1956 0.5813 0.1887 0.090 Uiso 1 1 calc R . . . .
C045 C 1.1100(13) 0.4279(4) 1.0115(13) 0.103(5) Uani 1 1 d . . . . .
H04L H 1.0436 0.4369 0.9846 0.155 Uiso 1 1 calc GR . . . .
H04M H 1.1695 0.4408 0.9869 0.155 Uiso 1 1 calc GR . . . .
H04N H 1.1094 0.4286 1.0853 0.155 Uiso 1 1 calc GR . . . .
C046 C 0.2890(10) 0.6876(3) 0.5924(8) 0.069(3) Uani 1 1 d . . . . .
H04A H 0.3419 0.7046 0.5818 0.104 Uiso 1 1 calc GR . . . .
H04B H 0.2254 0.6972 0.6215 0.104 Uiso 1 1 calc GR . . . .
H04C H 0.2707 0.6774 0.5277 0.104 Uiso 1 1 calc GR . . . .
C047 C 1.3667(11) 0.3646(5) 0.2381(9) 0.106(6) Uani 1 1 d . . . . .
H047 H 1.3849 0.3500 0.1855 0.127 Uiso 1 1 calc R . . . .
C048 C 0.9523(14) 0.4856(4) 1.4939(9) 0.102(5) Uani 1 1 d . . . . .
H048 H 0.9879 0.4857 1.5574 0.122 Uiso 1 1 calc R . . . .
C049 C 0.2536(10) 0.6418(4) 0.6955(9) 0.083(4) Uani 1 1 d . . . . .
H04D H 0.2193 0.6310 0.6370 0.100 Uiso 1 1 calc R . . . .
H04E H 0.1988 0.6544 0.7311 0.100 Uiso 1 1 calc R . . . .
C04A C 0.4153(12) 0.3877(5) 0.7236(10) 0.101(6) Uani 1 1 d . . . . .
H04O H 0.3737 0.3943 0.6671 0.122 Uiso 1 1 calc R . . . .
C04B C 0.4388(13) 0.4103(4) 0.8003(12) 0.101(5) Uani 1 1 d . . . . .
H04P H 0.4115 0.4318 0.7967 0.121 Uiso 1 1 calc R . . . .
C04C C 0.2987(12) 0.6161(5) 0.7662(13) 0.118(6) Uani 1 1 d . . . . .
H04F H 0.3198 0.6265 0.8307 0.141 Uiso 1 1 calc R . . . .
H04G H 0.2432 0.5999 0.7806 0.141 Uiso 1 1 calc R . . . .
C04D C 1.0740(11) 0.6057(6) -0.5062(11) 0.117(8) Uani 1 1 d . . . . .
H04H H 1.1132 0.5985 -0.5625 0.140 Uiso 1 1 calc R . . . .
C04E C 0.8340(12) 0.5751(3) 0.1693(11) 0.092(4) Uani 1 1 d . . . . .
H04I H 0.7779 0.5616 0.1390 0.138 Uiso 1 1 calc GR . . . .
H04J H 0.8791 0.5615 0.2128 0.138 Uiso 1 1 calc GR . . . .
H04K H 0.8766 0.5847 0.1159 0.138 Uiso 1 1 calc GR . . . .
C04F C 1.2181(17) 0.3815(6) 0.990(2) 0.209(15) Uani 1 1 d . . . . .
C04H C 0.7074(19) 0.4288(4) 0.489(2) 0.204(14) Uani 1 1 d . . . . .
H04Q H 0.7765 0.4371 0.5118 0.305 Uiso 1 1 calc GR . . . .
H04R H 0.6553 0.4326 0.5420 0.305 Uiso 1 1 calc GR . . . .
H04S H 0.6851 0.4403 0.4277 0.305 Uiso 1 1 calc GR . . . .
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
K001 0.0542(13) 0.0636(13) 0.0300(7) 0.0012(9) -0.0016(8) -0.0006(12)
K002 0.0537(13) 0.0593(12) 0.0333(8) 0.0005(9) 0.0011(8) -0.0009(11)
K003 0.0647(13) 0.0571(12) 0.0311(8) 0.0002(8) 0.0021(8) 0.0018(12)
K004 0.0554(13) 0.0589(13) 0.0328(8) -0.0013(9) 0.0015(8) -0.0011(12)
O005 0.053(4) 0.047(3) 0.031(2) -0.002(2) 0.001(3) -0.012(3)
O006 0.051(4) 0.047(4) 0.029(2) -0.003(2) 0.001(3) -0.006(3)
O007 0.056(4) 0.043(3) 0.030(2) 0.000(2) 0.006(2) 0.006(3)
O008 0.059(4) 0.043(3) 0.032(3) -0.004(2) -0.010(3) 0.009(3)
O009 0.060(4) 0.049(4) 0.031(3) -0.003(3) -0.006(3) 0.003(3)
O00A 0.048(4) 0.055(4) 0.035(3) 0.005(3) -0.006(3) -0.010(3)
O00B 0.057(4) 0.048(4) 0.033(3) 0.003(3) 0.001(3) 0.005(3)
O00C 0.064(4) 0.051(4) 0.031(3) 0.003(3) -0.004(3) -0.010(4)
O00D 0.056(5) 0.083(5) 0.064(4) -0.020(4) -0.005(4) -0.008(4)
N00E 0.047(4) 0.043(4) 0.041(3) 0.001(3) -0.004(3) -0.002(4)
N00F 0.041(4) 0.046(4) 0.039(3) -0.001(3) 0.003(3) 0.002(4)
N00G 0.048(4) 0.039(4) 0.039(3) 0.007(3) -0.005(3) 0.005(4)
N00H 0.047(5) 0.050(5) 0.041(3) 0.001(3) 0.001(3) 0.001(4)
N00I 0.050(5) 0.044(4) 0.044(3) 0.001(3) 0.003(3) 0.005(4)
O00J 0.063(5) 0.085(5) 0.055(4) 0.015(4) 0.019(3) 0.010(4)
O00K 0.080(6) 0.071(5) 0.068(4) -0.007(4) -0.016(4) 0.008(5)
O00L 0.039(4) 0.129(8) 0.096(5) -0.049(6) 0.004(4) -0.002(5)
N00M 0.053(5) 0.037(4) 0.045(3) -0.005(3) 0.001(4) -0.008(4)
N00N 0.048(5) 0.047(5) 0.050(4) -0.002(4) 0.003(4) -0.001(4)
O00O 0.094(6) 0.072(6) 0.099(6) -0.022(5) 0.034(5) -0.008(5)
N00P 0.044(4) 0.043(4) 0.053(4) 0.002(3) 0.002(4) 0.003(4)
C00Q 0.041(5) 0.057(6) 0.039(4) -0.005(4) -0.007(4) -0.003(5)
O00R 0.077(6) 0.089(7) 0.101(6) 0.002(5) 0.042(5) 0.002(5)
C00S 0.047(5) 0.046(5) 0.037(4) 0.006(4) 0.004(4) 0.009(5)
C00T 0.052(6) 0.049(6) 0.053(5) -0.004(4) -0.016(5) -0.007(5)
C00U 0.043(6) 0.051(6) 0.069(6) -0.011(5) 0.005(5) -0.005(5)
O00V 0.072(6) 0.076(6) 0.117(7) -0.018(5) -0.027(6) -0.001(5)
C00W 0.041(6) 0.070(7) 0.049(5) 0.019(5) 0.003(4) -0.005(5)
C00X 0.070(7) 0.053(6) 0.029(4) -0.003(4) 0.009(4) 0.010(5)
C00Y 0.053(6) 0.045(5) 0.034(4) 0.005(4) -0.003(4) -0.012(5)
C00Z 0.051(6) 0.049(5) 0.041(4) 0.001(4) -0.005(4) -0.011(5)
C010 0.056(6) 0.058(6) 0.028(3) -0.004(4) 0.003(4) -0.017(5)
C011 0.051(6) 0.057(6) 0.043(4) -0.001(4) 0.004(4) -0.003(5)
C012 0.034(5) 0.063(6) 0.050(5) -0.010(4) -0.010(4) 0.000(5)
C013 0.043(5) 0.055(6) 0.049(4) 0.001(4) 0.008(4) -0.005(5)
C014 0.066(7) 0.038(5) 0.042(4) 0.000(4) -0.004(4) 0.011(5)
C015 0.045(5) 0.050(5) 0.049(4) 0.007(4) 0.004(4) -0.008(5)
C016 0.039(5) 0.048(6) 0.052(5) 0.009(4) -0.009(4) -0.004(5)
C017 0.064(6) 0.044(5) 0.034(4) 0.005(4) 0.003(4) 0.002(5)
C018 0.039(5) 0.120(10) 0.041(4) -0.003(6) 0.004(4) 0.002(7)
C019 0.039(5) 0.051(6) 0.049(4) 0.002(4) 0.000(4) -0.005(5)
C01A 0.061(6) 0.048(6) 0.046(4) -0.007(4) 0.005(5) -0.002(5)
C01B 0.054(7) 0.085(9) 0.060(5) -0.005(6) 0.001(5) -0.007(7)
O01C 0.049(5) 0.130(8) 0.071(4) 0.024(5) -0.001(4) 0.003(5)
C01D 0.063(7) 0.037(5) 0.042(4) 0.009(4) -0.010(5) -0.010(5)
C01E 0.034(5) 0.064(6) 0.051(5) -0.003(4) 0.009(4) -0.004(5)
C01F 0.049(5) 0.049(5) 0.036(4) 0.010(4) -0.002(4) -0.007(5)
C01G 0.055(6) 0.042(5) 0.033(4) -0.002(4) -0.010(4) 0.012(5)
C01H 0.064(7) 0.046(6) 0.062(5) 0.003(5) 0.001(5) 0.001(5)
C01I 0.057(6) 0.052(6) 0.043(4) -0.008(4) -0.005(4) 0.002(5)
C01J 0.050(6) 0.055(6) 0.057(5) 0.001(5) 0.000(5) -0.004(5)
C01K 0.067(7) 0.045(5) 0.027(4) -0.001(3) -0.002(4) 0.004(5)
C01L 0.044(5) 0.038(5) 0.034(3) -0.006(3) -0.002(4) -0.001(4)
C01M 0.046(5) 0.056(6) 0.035(4) -0.005(4) -0.001(4) -0.003(5)
C01N 0.064(7) 0.038(5) 0.075(6) -0.006(5) -0.006(6) 0.002(5)
C01O 0.047(6) 0.049(6) 0.073(6) -0.003(5) 0.016(5) -0.010(5)
C01P 0.081(8) 0.069(7) 0.042(4) 0.013(5) -0.006(5) -0.022(7)
C01Q 0.040(6) 0.087(9) 0.094(8) -0.021(7) 0.018(6) 0.005(6)
C01R 0.067(8) 0.076(9) 0.070(6) 0.000(6) -0.007(6) 0.008(7)
C01S 0.070(8) 0.080(8) 0.057(5) -0.001(6) 0.006(5) 0.020(7)
C01T 0.034(5) 0.065(6) 0.041(4) 0.011(4) 0.007(4) 0.001(5)
C01U 0.039(5) 0.067(7) 0.054(5) -0.009(5) -0.014(4) 0.001(5)
C01V 0.039(5) 0.057(6) 0.038(4) 0.002(4) 0.005(4) 0.003(5)
C01W 0.064(7) 0.049(6) 0.070(6) -0.009(5) 0.001(5) 0.000(6)
C01X 0.065(7) 0.048(6) 0.042(4) 0.001(4) 0.006(5) 0.000(5)
C01Y 0.064(7) 0.063(7) 0.066(6) -0.007(5) 0.006(5) 0.001(6)
C01Z 0.045(6) 0.078(8) 0.052(5) -0.020(5) 0.002(5) 0.002(6)
C020 0.053(6) 0.063(7) 0.050(5) -0.006(5) -0.002(5) 0.006(5)
C021 0.031(5) 0.061(6) 0.051(5) -0.001(4) 0.001(4) 0.009(5)
C022 0.056(7) 0.079(8) 0.051(5) 0.003(5) -0.004(5) 0.006(6)
C023 0.089(8) 0.059(6) 0.036(4) 0.003(4) 0.015(5) -0.016(6)
C024 0.058(6) 0.053(6) 0.060(5) 0.001(5) 0.012(5) -0.004(5)
C025 0.060(6) 0.036(5) 0.041(4) -0.002(4) -0.005(4) 0.004(5)
C026 0.069(7) 0.038(5) 0.049(5) 0.002(4) 0.007(5) 0.005(5)
C027 0.053(6) 0.044(5) 0.043(4) -0.009(4) -0.003(4) -0.013(5)
C028 0.109(11) 0.091(10) 0.072(7) 0.046(7) 0.008(7) 0.027(9)
C029 0.059(6) 0.042(5) 0.053(5) 0.003(4) -0.004(5) -0.002(5)
C02A 0.089(8) 0.068(7) 0.040(4) -0.009(5) 0.004(5) -0.028(7)
C02B 0.068(7) 0.045(5) 0.042(4) 0.005(4) -0.002(5) -0.003(5)
C02C 0.069(7) 0.048(6) 0.076(6) 0.010(5) 0.001(6) 0.000(6)
C02D 0.067(7) 0.056(6) 0.056(5) 0.000(5) -0.003(5) 0.004(6)
C02E 0.064(7) 0.056(6) 0.038(4) -0.013(4) 0.005(4) -0.003(6)
C02F 0.071(7) 0.082(8) 0.039(4) -0.020(5) -0.006(5) -0.023(7)
C02G 0.074(7) 0.053(6) 0.051(5) 0.000(4) 0.010(5) 0.004(6)
C02H 0.080(8) 0.050(6) 0.071(6) 0.006(5) 0.003(6) -0.005(6)
C02I 0.067(7) 0.044(5) 0.051(5) 0.002(4) -0.004(5) -0.010(5)
C02J 0.100(10) 0.046(6) 0.080(7) 0.010(5) -0.002(7) 0.007(7)
C02K 0.054(6) 0.044(5) 0.062(5) 0.008(4) -0.001(5) -0.003(5)
C02L 0.063(7) 0.091(8) 0.041(4) -0.013(5) -0.004(5) 0.025(6)
C02M 0.095(9) 0.065(7) 0.043(5) 0.011(5) 0.016(5) 0.023(7)
C02N 0.078(8) 0.055(6) 0.046(4) -0.013(4) -0.002(5) 0.018(6)
C02O 0.046(6) 0.067(7) 0.050(5) -0.002(5) 0.010(4) -0.003(5)
C02P 0.050(6) 0.052(6) 0.054(5) 0.001(4) -0.001(5) -0.001(5)
C02Q 0.086(9) 0.083(9) 0.083(8) 0.023(7) 0.006(7) 0.014(8)
C02R 0.043(6) 0.130(11) 0.044(5) -0.008(6) -0.009(4) 0.002(7)
C02S 0.060(6) 0.045(5) 0.058(5) -0.002(4) 0.005(5) 0.013(5)
C02T 0.053(6) 0.047(5) 0.045(4) -0.003(4) -0.017(4) 0.005(5)
C02U 0.054(7) 0.071(8) 0.064(6) -0.006(5) 0.014(5) 0.008(6)
C02V 0.097(9) 0.056(7) 0.085(7) 0.005(6) 0.027(7) 0.006(7)
C02W 0.060(6) 0.040(5) 0.049(4) -0.001(4) 0.001(5) -0.009(5)
C02X 0.080(9) 0.081(10) 0.117(11) 0.039(9) 0.015(8) 0.008(8)
C02Y 0.033(5) 0.103(9) 0.053(5) 0.024(6) -0.013(5) 0.001(6)
B02Z 0.041(6) 0.036(5) 0.041(5) 0.003(4) -0.003(4) 0.005(5)
C030 0.089(9) 0.060(7) 0.100(9) -0.006(6) 0.023(7) 0.019(7)
C031 0.040(6) 0.175(17) 0.050(5) 0.002(8) -0.014(5) -0.027(9)
C032 0.083(8) 0.074(7) 0.031(4) 0.011(4) 0.001(5) 0.023(6)
C033 0.086(9) 0.088(8) 0.038(4) 0.011(5) -0.018(5) -0.008(7)
C034 0.121(12) 0.053(7) 0.111(10) 0.003(7) 0.036(9) -0.019(8)
C035 0.056(7) 0.108(11) 0.100(9) 0.054(8) 0.023(7) 0.004(7)
C036 0.060(6) 0.040(5) 0.050(5) -0.007(4) 0.005(5) -0.003(5)
B037 0.061(7) 0.035(6) 0.052(5) 0.002(4) -0.002(5) 0.001(6)
C038 0.058(7) 0.132(12) 0.044(5) 0.012(6) -0.007(5) -0.021(8)
C039 0.047(6) 0.062(6) 0.055(5) 0.020(5) -0.003(5) -0.008(5)
C03A 0.100(9) 0.060(7) 0.052(5) 0.011(5) 0.015(6) 0.004(7)
C03B 0.082(9) 0.083(9) 0.083(7) -0.034(7) -0.005(7) 0.011(8)
B03C 0.042(6) 0.052(6) 0.029(4) 0.006(4) 0.005(4) 0.011(5)
C03D 0.102(10) 0.047(6) 0.066(6) -0.014(5) -0.024(6) 0.009(6)
C03E 0.123(11) 0.054(6) 0.061(6) -0.006(5) 0.021(6) -0.026(7)
C03F 0.043(6) 0.080(8) 0.062(5) -0.001(5) 0.010(5) -0.012(6)
C03G 0.056(7) 0.111(10) 0.050(5) -0.005(6) 0.001(5) 0.000(7)
C03H 0.060(7) 0.144(14) 0.042(5) -0.019(7) 0.006(5) 0.007(9)
C03I 0.096(9) 0.077(8) 0.054(5) 0.012(5) 0.004(6) 0.019(7)
C03J 0.111(11) 0.059(7) 0.096(8) -0.015(6) 0.013(8) -0.009(8)
C03K 0.069(9) 0.21(2) 0.106(12) 0.094(15) 0.002(9) -0.031(12)
C03L 0.073(8) 0.092(10) 0.090(8) -0.043(8) -0.009(7) 0.014(8)
C03M 0.113(12) 0.102(11) 0.115(11) -0.044(9) 0.063(9) -0.031(10)
C03N 0.059(8) 0.162(17) 0.054(6) -0.031(9) 0.000(6) -0.005(9)
C03O 0.046(6) 0.085(8) 0.047(5) -0.013(5) 0.006(4) 0.004(6)
B03P 0.046(6) 0.050(6) 0.029(4) 0.006(4) -0.011(4) -0.007(5)
C03Q 0.034(5) 0.079(8) 0.074(6) -0.010(6) 0.004(5) 0.000(6)
C03R 0.046(7) 0.201(19) 0.042(5) -0.023(8) 0.003(5) -0.001(9)
C03S 0.070(8) 0.079(9) 0.095(8) -0.030(7) 0.007(7) -0.006(7)
C03T 0.050(6) 0.076(8) 0.059(5) 0.006(5) -0.005(5) -0.011(6)
C03U 0.065(8) 0.098(11) 0.127(12) -0.069(10) 0.012(8) -0.005(8)
C03V 0.066(8) 0.069(8) 0.109(9) -0.048(7) -0.011(7) -0.003(7)
C03W 0.108(12) 0.095(11) 0.089(8) -0.021(8) 0.016(8) -0.019(10)
C03X 0.065(7) 0.048(5) 0.053(5) -0.001(4) 0.006(5) 0.000(5)
C03Y 0.065(9) 0.154(17) 0.140(14) 0.076(14) 0.033(9) 0.008(10)
C03Z 0.068(8) 0.096(10) 0.101(10) -0.049(9) -0.004(7) -0.009(8)
C040 0.062(8) 0.069(8) 0.105(9) 0.031(7) -0.026(7) -0.011(7)
C041 0.104(10) 0.071(8) 0.068(6) -0.018(6) -0.019(7) 0.030(8)
C042 0.132(12) 0.070(8) 0.066(7) 0.014(6) 0.021(7) 0.005(8)
C043 0.094(10) 0.066(7) 0.092(8) -0.032(7) -0.010(7) 0.015(7)
C044 0.053(7) 0.084(9) 0.088(8) -0.022(7) -0.025(6) 0.003(7)
C045 0.101(12) 0.082(10) 0.126(11) 0.018(9) -0.037(10) -0.034(9)
C046 0.072(8) 0.075(8) 0.060(6) 0.007(6) 0.002(6) 0.005(7)
C047 0.066(9) 0.20(2) 0.046(6) 0.013(8) -0.011(6) -0.035(11)
C048 0.148(15) 0.095(10) 0.061(6) -0.029(6) -0.037(8) 0.022(11)
C049 0.058(7) 0.125(12) 0.066(6) -0.004(7) 0.008(6) -0.008(8)
C04A 0.070(10) 0.165(17) 0.070(8) 0.065(10) -0.018(7) -0.018(11)
C04B 0.086(10) 0.103(11) 0.112(11) 0.060(10) -0.024(9) -0.024(10)
C04C 0.095(11) 0.140(15) 0.119(11) 0.072(11) 0.036(9) 0.025(10)
C04D 0.051(8) 0.23(2) 0.072(8) -0.062(12) 0.004(7) -0.008(12)
C04E 0.088(10) 0.076(9) 0.110(9) 0.004(8) -0.030(8) 0.009(8)
C04F 0.104(14) 0.22(2) 0.30(3) -0.19(2) -0.107(19) 0.087(16)
C04H 0.22(2) 0.074(11) 0.32(3) 0.027(16) 0.19(2) 0.029(14)
_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.
;
#==================================================================
# 10. MOLECULAR GEOMETRY
#===================================================================
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
K001 O006 2.679(6) . ?
K001 O009 2.672(6) 1_556 ?
K001 N00I 3.300(8) 1_556 ?
K001 N00M 3.125(7) . ?
K001 O00R 2.849(10) . ?
K001 O01C 2.658(8) . ?
K001 C021 3.209(9) . ?
K001 B02Z 3.429(9) . ?
K001 B037 3.333(11) 1_556 ?
K001 C04C 3.523(15) . ?
K002 O007 2.676(6) . ?
K002 O00C 2.719(6) . ?
K002 N00E 3.350(7) . ?
K002 O00L 2.666(8) . ?
K002 N00N 3.114(8) . ?
K002 O00V 2.774(9) . ?
K002 C016 3.119(9) . ?
K002 B03C 3.321(8) . ?
K002 B03P 3.452(9) . ?
K002 C04F 3.51(2) . ?
K003 O005 2.664(6) . ?
K003 O008 2.670(6) . ?
K003 N00G 3.381(7) . ?
K003 O00J 2.692(8) . ?
K003 O00K 2.881(8) . ?
K003 N00P 3.229(8) . ?
K003 C02P 3.076(10) . ?
K003 B02Z 3.340(9) . ?
K003 C033 3.415(12) . ?
K003 B037 3.490(10) . ?
K004 O00A 2.698(6) . ?
K004 O00B 2.746(6) 1_554 ?
K004 O00D 2.739(8) . ?
K004 N00F 3.182(7) 1_554 ?
K004 N00H 3.372(8) . ?
K004 O00O 2.778(9) . ?
K004 C013 3.170(9) 1_554 ?
K004 B03C 3.493(9) 1_554 ?
K004 C03M 3.429(14) . ?
K004 B03P 3.390(8) . ?
O005 C00Y 1.436(10) . ?
O005 B02Z 1.469(11) . ?
O006 C01K 1.443(11) . ?
O006 B02Z 1.462(11) . ?
O007 C01G 1.438(10) . ?
O007 B03C 1.456(11) . ?
O008 C017 1.431(11) . ?
O008 B037 1.461(12) . ?
O009 K001 2.672(6) 1_554 ?
O009 C00X 1.421(12) . ?
O009 B037 1.457(13) . ?
O00A C010 1.436(11) . ?
O00A B03P 1.476(12) . ?
O00B K004 2.746(6) 1_556 ?
O00B C00S 1.420(11) . ?
O00B B03C 1.463(11) . ?
O00C C015 1.440(11) . ?
O00C B03P 1.488(11) . ?
O00D C01B 1.391(13) . ?
O00D C01Q 1.389(14) . ?
N00E C00Z 1.358(11) . ?
N00E C014 1.474(12) . ?
N00E B03C 1.555(13) . ?
N00F K004 3.182(7) 1_556 ?
N00F C013 1.392(12) . ?
N00F C01L 1.456(11) . ?
N00F B03C 1.559(13) . ?
N00G C01A 1.343(12) . ?
N00G C01V 1.444(12) . ?
N00G B02Z 1.550(13) . ?
N00H C011 1.349(12) . ?
N00H C01D 1.459(12) . ?
N00H B03P 1.542(13) . ?
N00I K001 3.300(8) 1_554 ?
N00I C00Q 1.487(12) . ?
N00I C026 1.341(12) . ?
N00I B037 1.545(14) . ?
O00J C01R 1.402(14) . ?
O00J C03T 1.409(13) . ?
O00K C033 1.428(13) . ?
O00K C04E 1.350(15) . ?
O00L C01S 1.396(13) . ?
O00L C03Q 1.398(13) . ?
N00M C021 1.342(12) . ?
N00M C027 1.475(12) . ?
N00M B02Z 1.534(12) . ?
N00N C016 1.350(12) . ?
N00N C01F 1.471(12) . ?
N00N B03P 1.539(14) . ?
O00O C03M 1.389(16) . ?
O00O C04H 1.334(19) . ?
N00P C02P 1.385(12) . ?
N00P C036 1.465(12) . ?
N00P B037 1.559(13) . ?
C00Q H00Q 0.9800 . ?
C00Q C00U 1.474(13) . ?
C00Q C036 1.547(13) . ?
O00R C03W 1.353(17) . ?
O00R C04C 1.393(17) . ?
C00S C01G 1.572(12) . ?
C00S C02C 1.526(14) . ?
C00S C032 1.527(12) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.342(13) . ?
C00T C019 1.436(14) . ?
C00U H00U 0.9300 . ?
C00U C012 1.334(14) . ?
O00V C045 1.403(17) . ?
O00V C04F 1.321(18) . ?
C00W C018 1.388(16) . ?
C00W C019 1.520(13) . ?
C00W C040 1.361(17) . ?
C00X C017 1.611(13) . ?
C00X C022 1.521(15) . ?
C00X C02M 1.508(14) . ?
C00Y C01K 1.555(12) . ?
C00Y C01P 1.516(13) . ?
C00Y C02O 1.542(14) . ?
C00Z H00Z 0.9300 . ?
C010 C015 1.543(12) . ?
C010 C02A 1.515(13) . ?
C010 C03F 1.527(13) . ?
C011 H011 0.9300 . ?
C011 C01E 1.378(13) . ?
C012 C01Z 1.465(13) . ?
C012 C024 1.428(14) . ?
C013 K004 3.170(9) 1_556 ?
C013 H013 0.9800 . ?
C013 C01U 1.314(14) . ?
C014 H014 0.9800 . ?
C014 C01L 1.521(14) . ?
C014 C029 1.507(13) . ?
C015 C023 1.510(12) . ?
C015 C02H 1.514(15) . ?
C016 H016 0.9800 . ?
C016 C01J 1.335(14) . ?
C017 C01W 1.510(14) . ?
C017 C02L 1.541(13) . ?
C018 H018 0.9300 . ?
C018 C031 1.406(15) . ?
C019 C029 1.330(13) . ?
C01A H01A 0.9300 . ?
C01A C020 1.393(14) . ?
C01B H01K 0.9600 . ?
C01B H01L 0.9600 . ?
C01B H01M 0.9600 . ?
O01C C046 1.421(13) . ?
O01C C049 1.377(15) . ?
C01D H01N 0.9800 . ?
C01D C01F 1.492(15) . ?
C01D C039 1.537(13) . ?
C01E H01P 0.9300 . ?
C01E C01T 1.444(14) . ?
C01F H01Q 0.9800 . ?
C01F C02K 1.501(13) . ?
C01G C02N 1.512(12) . ?
C01G C02U 1.505(14) . ?
C01H C02I 1.492(14) . ?
C01H C02V 1.376(15) . ?
C01H C03A 1.393(15) . ?
C01I C025 1.484(13) . ?
C01I C03D 1.370(13) . ?
C01I C041 1.374(15) . ?
C01J C02B 1.461(14) . ?
C01K C01N 1.500(14) . ?
C01K C02F 1.528(12) . ?
C01L C02T 1.505(12) . ?
C01M C020 1.455(14) . ?
C01M C02E 1.365(14) . ?
C01M C03O 1.470(13) . ?
C01N H01B 0.9600 . ?
C01N H01C 0.9600 . ?
C01N H01D 0.9600 . ?
C01O H01O 0.9300 . ?
C01O C02I 1.434(15) . ?
C01O C02P 1.358(14) . ?
C01P H01E 0.9600 . ?
C01P H01F 0.9600 . ?
C01P H01G 0.9600 . ?
C01Q H01S 0.9300 . ?
C01Q C03M 1.409(19) . ?
C01R H01R 0.9300 . ?
C01R C033 1.499(17) . ?
C01S H01T 0.9600 . ?
C01S H01U 0.9600 . ?
C01S H01W 0.9600 . ?
C01T C02Y 1.519(13) . ?
C01T C039 1.337(14) . ?
C01U H01X 0.9300 . ?
C01U C025 1.485(14) . ?
C01V H01V 0.9800 . ?
C01V C027 1.512(14) . ?
C01V C02E 1.502(13) . ?
C01W H01H 0.9600 . ?
C01W H01I 0.9600 . ?
C01W H01J 0.9600 . ?
C01X C02G 1.489(14) . ?
C01X C02S 1.419(15) . ?
C01X C02W 1.360(14) . ?
C01Y H01Y 0.9300 . ?
C01Y C02D 1.403(15) . ?
C01Y C03L 1.388(16) . ?
C01Z C02R 1.406(17) . ?
C01Z C03S 1.403(17) . ?
C020 H020 0.9300 . ?
C021 H021 0.9800 . ?
C021 C02S 1.356(14) . ?
C022 H02A 0.9600 . ?
C022 H02B 0.9600 . ?
C022 H02C 0.9600 . ?
C023 H02Y 0.9600 . ?
C023 H 0.9600 . ?
C023 HA 0.9600 . ?
C024 H024 0.9300 . ?
C024 C026 1.338(14) . ?
C025 C02T 1.357(13) . ?
C026 H026 0.9300 . ?
C027 H027 0.9800 . ?
C027 C02W 1.491(13) . ?
C028 H028 0.9300 . ?
C028 C02Q 1.321(19) . ?
C028 C034 1.40(2) . ?
C029 H029 0.9300 . ?
C02A H02Z 0.9600 . ?
C02A HB 0.9600 . ?
C02A HC 0.9600 . ?
C02B C02D 1.472(14) . ?
C02B C02K 1.358(14) . ?
C02C H02 0.9600 . ?
C02C HD 0.9600 . ?
C02C HE 0.9600 . ?
C02D C03E 1.397(16) . ?
C02E H02E 0.9300 . ?
C02F H02D 0.9600 . ?
C02F H02F 0.9600 . ?
C02F H02G 0.9600 . ?
C02G C02J 1.380(16) . ?
C02G C03I 1.411(15) . ?
C02H H0AA 0.9600 . ?
C02H HF 0.9600 . ?
C02H HG 0.9600 . ?
C02I C03X 1.347(15) . ?
C02J H02J 0.9300 . ?
C02J C034 1.420(17) . ?
C02K H1AA 0.9300 . ?
C02L H02H 0.9600 . ?
C02L H02I 0.9600 . ?
C02L H02K 0.9600 . ?
C02M H02L 0.9600 . ?
C02M H02M 0.9600 . ?
C02M H02N 0.9600 . ?
C02N H2AA 0.9600 . ?
C02N HH 0.9600 . ?
C02N HI 0.9600 . ?
C02O H02O 0.9600 . ?
C02O H02P 0.9600 . ?
C02O H02Q 0.9600 . ?
C02P H02R 0.9800 . ?
C02Q H02S 0.9300 . ?
C02Q C03I 1.371(17) . ?
C02R H02T 0.9300 . ?
C02R C03R 1.417(15) . ?
C02S H02U 0.9300 . ?
C02T H3AA 0.9300 . ?
C02U H4AA 0.9600 . ?
C02U HJ 0.9600 . ?
C02U HK 0.9600 . ?
C02V H02V 0.9300 . ?
C02V C030 1.394(17) . ?
C02W H02W 0.9300 . ?
C02X H02X 0.9300 . ?
C02X C030 1.35(2) . ?
C02X C042 1.41(2) . ?
C02Y C035 1.388(19) . ?
C02Y C038 1.384(18) . ?
C030 H030 0.9300 . ?
C031 H031 0.9300 . ?
C031 C04A 1.37(2) . ?
C032 H03K 0.9600 . ?
C032 H03L 0.9600 . ?
C032 H03M 0.9600 . ?
C033 H033 0.9800 . ?
C034 H034 0.9300 . ?
C035 H035 0.9300 . ?
C035 C03Y 1.397(18) . ?
C036 H036 0.9800 . ?
C036 C03X 1.525(13) . ?
B037 K001 3.333(10) 1_554 ?
C038 H038 0.9300 . ?
C038 C047 1.405(17) . ?
C039 H039 0.9300 . ?
C03A H03A 0.9300 . ?
C03A C042 1.342(16) . ?
C03B H03O 0.9300 . ?
C03B C043 1.361(17) . ?
C03B C048 1.374(19) . ?
B03C K004 3.493(9) 1_556 ?
C03D H03P 0.9300 . ?
C03D C048 1.389(16) . ?
C03E H03Q 0.9300 . ?
C03E C03J 1.355(16) . ?
C03F H03T 0.9600 . ?
C03F H03V 0.9600 . ?
C03F H03W 0.9600 . ?
C03G H03G 0.9300 . ?
C03G C03H 1.421(15) . ?
C03G C03O 1.364(17) . ?
C03H H03H 0.9300 . ?
C03H C03N 1.35(2) . ?
C03I H03I 0.9300 . ?
C03J H03Y 0.9300 . ?
C03J C03V 1.377(19) . ?
C03K H03 0.9300 . ?
C03K C03Y 1.42(3) . ?
C03K C047 1.34(3) . ?
C03L H5AA 0.9300 . ?
C03L C03V 1.36(2) . ?
C03M H6AA 0.9800 . ?
C03N H03N 0.9300 . ?
C03N C03Z 1.36(2) . ?
C03O C044 1.413(17) . ?
C03Q H7AA 0.9300 . ?
C03Q C04F 1.36(2) . ?
C03R H03R 0.9300 . ?
C03R C04D 1.42(3) . ?
C03S H03S 0.9300 . ?
C03S C03U 1.392(18) . ?
C03T H03B 0.9600 . ?
C03T H03C 0.9600 . ?
C03T H03D 0.9600 . ?
C03U H03U 0.9300 . ?
C03U C04D 1.37(3) . ?
C03V H8AA 0.9300 . ?
C03W H03E 0.9600 . ?
C03W H03F 0.9600 . ?
C03W H03J 0.9600 . ?
C03X H03X 0.9300 . ?
C03Y H9AA 0.9300 . ?
C03Z H03Z 0.9300 . ?
C03Z C044 1.399(16) . ?
C040 H040 0.9300 . ?
C040 C04B 1.407(17) . ?
C041 H041 0.9300 . ?
C041 C043 1.385(15) . ?
C042 H042 0.9300 . ?
C043 H043 0.9300 . ?
C044 H044 0.9300 . ?
C045 H04L 0.9600 . ?
C045 H04M 0.9600 . ?
C045 H04N 0.9600 . ?
C046 H04A 0.9600 . ?
C046 H04B 0.9600 . ?
C046 H04C 0.9600 . ?
C047 H047 0.9300 . ?
C048 H048 0.9300 . ?
C049 H04D 0.9700 . ?
C049 H04E 0.9700 . ?
C049 C04C 1.487(19) . ?
C04A H04O 0.9300 . ?
C04A C04B 1.38(2) . ?
C04B H04P 0.9300 . ?
C04C H04F 0.9700 . ?
C04C H04G 0.9700 . ?
C04D H04H 0.9300 . ?
C04E H04I 0.9600 . ?
C04E H04J 0.9600 . ?
C04E H04K 0.9600 . ?
C04H H04Q 0.9600 . ?
C04H H04R 0.9600 . ?
C04H H04S 0.9600 . ?
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
O006 K001 N00I 116.1(2) . 1_556 ?
O006 K001 N00M 49.33(19) . . ?
O006 K001 O00R 133.9(3) . . ?
O006 K001 C021 63.5(2) . . ?
O006 K001 B02Z 23.9(2) . . ?
O006 K001 B037 125.3(2) . 1_556 ?
O006 K001 C04C 127.6(3) . . ?
O009 K001 O006 107.8(2) 1_556 . ?
O009 K001 N00I 46.70(19) 1_556 1_556 ?
O009 K001 N00M 155.3(2) 1_556 . ?
O009 K001 O00R 100.9(2) 1_556 . ?
O009 K001 C021 146.6(2) 1_556 . ?
O009 K001 B02Z 131.7(2) 1_556 . ?
O009 K001 B037 25.1(2) 1_556 1_556 ?
O009 K001 C04C 85.0(4) 1_556 . ?
N00I K001 B02Z 130.5(2) 1_556 . ?
N00I K001 B037 26.9(2) 1_556 1_556 ?
N00I K001 C04C 109.3(3) 1_556 . ?
N00M K001 N00I 128.3(2) . 1_556 ?
N00M K001 C021 24.4(2) . . ?
N00M K001 B02Z 26.6(2) . . ?
N00M K001 B037 155.0(3) . 1_556 ?
N00M K001 C04C 115.6(4) . . ?
O00R K001 N00I 109.9(3) . 1_556 ?
O00R K001 N00M 102.9(2) . . ?
O00R K001 C021 107.5(3) . . ?
O00R K001 B02Z 116.9(3) . . ?
O00R K001 B037 94.9(3) . 1_556 ?
O00R K001 C04C 22.2(4) . . ?
O01C K001 O006 87.1(2) . . ?
O01C K001 O009 84.8(3) . 1_556 ?
O01C K001 N00I 129.8(2) . 1_556 ?
O01C K001 N00M 101.1(2) . . ?
O01C K001 O00R 60.1(3) . . ?
O01C K001 C021 124.6(3) . . ?
O01C K001 B02Z 88.8(3) . . ?
O01C K001 B037 103.0(3) . 1_556 ?
O01C K001 C04C 42.5(3) . . ?
C021 K001 N00I 105.6(2) . 1_556 ?
C021 K001 B02Z 46.0(2) . . ?
C021 K001 B037 132.4(3) . 1_556 ?
C021 K001 C04C 126.8(4) . . ?
B02Z K001 C04C 120.0(3) . . ?
B037 K001 B02Z 147.6(3) 1_556 . ?
B037 K001 C04C 87.0(4) 1_556 . ?
O007 K002 O00C 106.1(2) . . ?
O007 K002 N00E 46.26(18) . . ?
O007 K002 N00N 152.8(2) . . ?
O007 K002 O00V 100.8(3) . . ?
O007 K002 C016 143.2(2) . . ?
O007 K002 B03C 25.3(2) . . ?
O007 K002 B03P 130.5(2) . . ?
O007 K002 C04F 91.9(6) . . ?
O00C K002 N00E 112.3(2) . . ?
O00C K002 N00N 49.4(2) . . ?
O00C K002 O00V 135.0(3) . . ?
O00C K002 C016 64.0(2) . . ?
O00C K002 B03C 123.1(2) . . ?
O00C K002 B03P 24.4(2) . . ?
O00C K002 C04F 123.0(4) . . ?
N00E K002 B03P 127.2(2) . . ?
N00E K002 C04F 118.6(5) . . ?
O00L K002 O007 89.0(3) . . ?
O00L K002 O00C 84.6(2) . . ?
O00L K002 N00E 134.4(3) . . ?
O00L K002 N00N 98.6(3) . . ?
O00L K002 O00V 60.3(3) . . ?
O00L K002 C016 122.9(3) . . ?
O00L K002 B03C 108.1(3) . . ?
O00L K002 B03P 85.6(3) . . ?
O00L K002 C04F 41.2(3) . . ?
N00N K002 N00E 125.0(2) . . ?
N00N K002 C016 25.0(2) . . ?
N00N K002 B03C 151.7(2) . . ?
N00N K002 B03P 26.5(2) . . ?
N00N K002 C04F 111.0(6) . . ?
O00V K002 N00E 112.4(3) . . ?
O00V K002 N00N 105.6(3) . . ?
O00V K002 C016 110.5(3) . . ?
O00V K002 B03C 95.8(3) . . ?
O00V K002 B03P 118.2(3) . . ?
O00V K002 C04F 20.3(4) . . ?
C016 K002 N00E 102.2(2) . . ?
C016 K002 B03C 129.0(3) . . ?
C016 K002 B03P 46.8(3) . . ?
C016 K002 C04F 123.8(6) . . ?
B03C K002 N00E 26.9(2) . . ?
B03C K002 B03P 145.5(3) . . ?
B03C K002 C04F 95.4(6) . . ?
B03P K002 C04F 114.1(5) . . ?
O005 K003 O008 109.0(2) . . ?
O005 K003 N00G 46.39(18) . . ?
O005 K003 O00J 86.9(2) . . ?
O005 K003 O00K 104.5(2) . . ?
O005 K003 N00P 154.0(2) . . ?
O005 K003 C02P 143.2(3) . . ?
O005 K003 B02Z 25.3(2) . . ?
O005 K003 C033 85.3(2) . . ?
O005 K003 B037 131.8(2) . . ?
O008 K003 N00G 114.35(19) . . ?
O008 K003 O00J 86.8(2) . . ?
O008 K003 O00K 131.8(2) . . ?
O008 K003 N00P 47.93(19) . . ?
O008 K003 C02P 62.7(2) . . ?
O008 K003 B02Z 125.4(2) . . ?
O008 K003 C033 129.0(2) . . ?
O008 K003 B037 22.8(2) . . ?
N00G K003 C033 110.5(2) . . ?
N00G K003 B037 128.0(2) . . ?
O00J K003 N00G 132.2(2) . . ?
O00J K003 O00K 61.3(3) . . ?
O00J K003 N00P 101.3(2) . . ?
O00J K003 C02P 125.8(2) . . ?
O00J K003 B02Z 105.9(2) . . ?
O00J K003 C033 44.1(3) . . ?
O00J K003 B037 88.2(3) . . ?
O00K K003 N00G 113.8(2) . . ?
O00K K003 N00P 101.0(2) . . ?
O00K K003 C02P 106.2(3) . . ?
O00K K003 B02Z 99.0(2) . . ?
O00K K003 C033 24.4(3) . . ?
O00K K003 B037 114.6(3) . . ?
N00P K003 N00G 125.1(2) . . ?
N00P K003 B02Z 151.6(2) . . ?
N00P K003 C033 117.8(2) . . ?
N00P K003 B037 26.5(2) . . ?
C02P K003 N00G 101.7(2) . . ?
C02P K003 N00P 25.2(2) . . ?
C02P K003 B02Z 128.2(3) . . ?
C02P K003 C033 129.0(3) . . ?
C02P K003 B037 46.8(3) . . ?
B02Z K003 N00G 26.7(2) . . ?
B02Z K003 C033 88.0(3) . . ?
B02Z K003 B037 146.2(3) . . ?
C033 K003 B037 121.4(3) . . ?
O00A K004 O00B 107.3(2) . 1_554 ?
O00A K004 O00D 84.3(2) . . ?
O00A K004 N00F 154.1(2) . 1_554 ?
O00A K004 N00H 46.17(18) . . ?
O00A K004 O00O 98.5(2) . . ?
O00A K004 C013 144.6(2) . 1_554 ?
O00A K004 B03C 130.7(2) . 1_554 ?
O00A K004 C03M 82.4(3) . . ?
O00A K004 B03P 24.9(2) . . ?
O00B K004 N00F 48.71(19) 1_554 1_554 ?
O00B K004 N00H 113.7(2) 1_554 . ?
O00B K004 O00O 135.4(2) 1_554 . ?
O00B K004 C013 63.1(2) 1_554 1_554 ?
O00B K004 B03C 23.4(2) 1_554 1_554 ?
O00B K004 C03M 127.4(3) 1_554 . ?
O00B K004 B03P 123.6(2) 1_554 . ?
O00D K004 O00B 85.6(2) . 1_554 ?
O00D K004 N00F 101.1(2) . 1_554 ?
O00D K004 N00H 129.7(2) . . ?
O00D K004 O00O 61.1(3) . . ?
O00D K004 C013 125.9(2) . 1_554 ?
O00D K004 B03C 87.8(2) . 1_554 ?
O00D K004 C03M 43.0(3) . . ?
O00D K004 B03P 103.8(2) . . ?
N00F K004 N00H 127.08(19) 1_554 . ?
N00F K004 B03C 26.5(2) 1_554 1_554 ?
N00F K004 C03M 118.8(3) 1_554 . ?
N00F K004 B03P 153.1(2) 1_554 . ?
N00H K004 B03C 128.4(2) . 1_554 ?
N00H K004 C03M 109.6(3) . . ?
N00H K004 B03P 26.4(2) . . ?
O00O K004 N00F 106.3(2) . 1_554 ?
O00O K004 N00H 110.5(2) . . ?
O00O K004 C013 111.7(3) . 1_554 ?
O00O K004 B03C 119.5(3) . 1_554 ?
O00O K004 C03M 22.9(3) . . ?
O00O K004 B03P 94.4(3) . . ?
C013 K004 N00F 25.3(2) 1_554 1_554 ?
C013 K004 N00H 103.8(2) 1_554 . ?
C013 K004 B03C 46.5(2) 1_554 1_554 ?
C013 K004 C03M 131.5(3) 1_554 . ?
C013 K004 B03P 130.1(3) 1_554 . ?
C03M K004 B03C 121.4(3) . 1_554 ?
B03P K004 B03C 145.3(3) . 1_554 ?
B03P K004 C03M 86.7(4) . . ?
C00Y O005 K003 143.4(5) . . ?
C00Y O005 B02Z 110.9(6) . . ?
B02Z O005 K003 104.1(5) . . ?
C01K O006 K001 136.3(4) . . ?
C01K O006 B02Z 110.7(6) . . ?
B02Z O006 K001 108.2(5) . . ?
C01G O007 K002 143.1(5) . . ?
C01G O007 B03C 111.4(6) . . ?
B03C O007 K002 103.0(5) . . ?
C017 O008 K003 134.0(4) . . ?
C017 O008 B037 110.6(6) . . ?
B037 O008 K003 112.0(5) . . ?
C00X O009 K001 143.1(5) . 1_554 ?
C00X O009 B037 111.1(7) . . ?
B037 O009 K001 103.7(5) . 1_554 ?
C010 O00A K004 142.7(5) . . ?
C010 O00A B03P 111.6(6) . . ?
B03P O00A K004 104.8(5) . . ?
C00S O00B K004 135.8(5) . 1_556 ?
C00S O00B B03C 111.4(6) . . ?
B03C O00B K004 108.3(5) . 1_556 ?
C015 O00C K002 137.1(5) . . ?
C015 O00C B03P 111.8(6) . . ?
B03P O00C K002 106.6(5) . . ?
C01B O00D K004 122.0(6) . . ?
C01Q O00D K004 116.3(7) . . ?
C01Q O00D C01B 118.5(9) . . ?
C00Z N00E K002 103.9(5) . . ?
C00Z N00E C014 116.9(8) . . ?
C00Z N00E B03C 129.3(8) . . ?
C014 N00E K002 99.0(5) . . ?
C014 N00E B03C 113.2(7) . . ?
B03C N00E K002 75.5(4) . . ?
C013 N00F K004 76.9(4) . 1_556 ?
C013 N00F C01L 117.8(8) . . ?
C013 N00F B03C 127.6(8) . . ?
C01L N00F K004 111.7(4) . 1_556 ?
C01L N00F B03C 114.4(7) . . ?
B03C N00F K004 88.0(4) . 1_556 ?
C01A N00G K003 103.0(5) . . ?
C01A N00G C01V 115.9(8) . . ?
C01A N00G B02Z 129.3(8) . . ?
C01V N00G K003 99.0(5) . . ?
C01V N00G B02Z 114.3(7) . . ?
B02Z N00G K003 75.2(4) . . ?
C011 N00H K004 99.0(5) . . ?
C011 N00H C01D 118.7(8) . . ?
C011 N00H B03P 128.6(8) . . ?
C01D N00H K004 101.0(5) . . ?
C01D N00H B03P 112.1(8) . . ?
B03P N00H K004 77.5(4) . . ?
C00Q N00I K001 100.1(5) . 1_554 ?
C00Q N00I B037 115.2(7) . . ?
C026 N00I K001 99.6(5) . 1_554 ?
C026 N00I C00Q 114.9(8) . . ?
C026 N00I B037 129.5(8) . . ?
B037 N00I K001 77.7(5) . 1_554 ?
C01R O00J K003 119.1(7) . . ?
C01R O00J C03T 114.8(9) . . ?
C03T O00J K003 123.2(6) . . ?
C033 O00K K003 99.2(6) . . ?
C04E O00K K003 133.3(7) . . ?
C04E O00K C033 112.4(10) . . ?
C01S O00L K002 124.2(7) . . ?
C01S O00L C03Q 114.1(8) . . ?
C03Q O00L K002 121.7(6) . . ?
C021 N00M K001 81.3(5) . . ?
C021 N00M C027 115.7(8) . . ?
C021 N00M B02Z 129.4(8) . . ?
C027 N00M K001 111.7(5) . . ?
C027 N00M B02Z 114.2(7) . . ?
B02Z N00M K001 87.8(4) . . ?
C016 N00N K002 77.7(5) . . ?
C016 N00N C01F 117.6(8) . . ?
C016 N00N B03P 130.6(8) . . ?
C01F N00N K002 113.1(5) . . ?
C01F N00N B03P 111.4(7) . . ?
B03P N00N K002 89.1(4) . . ?
C03M O00O K004 105.9(8) . . ?
C04H O00O K004 138.7(11) . . ?
C04H O00O C03M 113.3(12) . . ?
C02P N00P K003 71.2(5) . . ?
C02P N00P C036 119.9(8) . . ?
C02P N00P B037 126.9(8) . . ?
C036 N00P K003 113.6(6) . . ?
C036 N00P B037 113.1(7) . . ?
B037 N00P K003 86.2(5) . . ?
N00I C00Q H00Q 109.8 . . ?
N00I C00Q C036 100.8(7) . . ?
C00U C00Q N00I 110.2(8) . . ?
C00U C00Q H00Q 109.8 . . ?
C00U C00Q C036 116.0(8) . . ?
C036 C00Q H00Q 109.8 . . ?
C03W O00R K001 128.6(9) . . ?
C03W O00R C04C 113.9(11) . . ?
C04C O00R K001 107.2(9) . . ?
O00B C00S C01G 104.0(7) . . ?
O00B C00S C02C 106.9(7) . . ?
O00B C00S C032 109.6(7) . . ?
C02C C00S C01G 112.8(7) . . ?
C02C C00S C032 109.1(8) . . ?
C032 C00S C01G 114.2(7) . . ?
C00Z C00T H00T 119.7 . . ?
C00Z C00T C019 120.5(9) . . ?
C019 C00T H00T 119.7 . . ?
C00Q C00U H00U 118.9 . . ?
C012 C00U C00Q 122.2(9) . . ?
C012 C00U H00U 118.9 . . ?
C045 O00V K002 129.9(9) . . ?
C04F O00V K002 112.9(11) . . ?
C04F O00V C045 116.5(13) . . ?
C018 C00W C019 120.0(10) . . ?
C040 C00W C018 120.1(10) . . ?
C040 C00W C019 119.8(10) . . ?
O009 C00X C017 102.5(8) . . ?
O009 C00X C022 110.7(9) . . ?
O009 C00X C02M 109.2(7) . . ?
C022 C00X C017 113.2(7) . . ?
C02M C00X C017 113.6(9) . . ?
C02M C00X C022 107.6(9) . . ?
O005 C00Y C01K 103.7(7) . . ?
O005 C00Y C01P 108.1(7) . . ?
O005 C00Y C02O 107.7(8) . . ?
C01P C00Y C01K 115.7(8) . . ?
C01P C00Y C02O 107.5(8) . . ?
C02O C00Y C01K 113.7(7) . . ?
N00E C00Z H00Z 119.0 . . ?
C00T C00Z N00E 122.0(9) . . ?
C00T C00Z H00Z 119.0 . . ?
O00A C010 C015 104.5(7) . . ?
O00A C010 C02A 108.4(7) . . ?
O00A C010 C03F 107.8(8) . . ?
C02A C010 C015 113.4(9) . . ?
C02A C010 C03F 108.8(8) . . ?
C03F C010 C015 113.6(7) . . ?
N00H C011 H011 118.6 . . ?
N00H C011 C01E 122.8(10) . . ?
C01E C011 H011 118.6 . . ?
C00U C012 C01Z 122.8(10) . . ?
C00U C012 C024 116.1(9) . . ?
C024 C012 C01Z 120.5(10) . . ?
K004 C013 H013 116.9 1_556 . ?
N00F C013 K004 77.8(4) . 1_556 ?
N00F C013 H013 116.9 . . ?
C01U C013 K004 95.3(6) . 1_556 ?
C01U C013 N00F 122.3(9) . . ?
C01U C013 H013 116.9 . . ?
N00E C014 H014 110.0 . . ?
N00E C014 C01L 103.6(8) . . ?
N00E C014 C029 108.6(7) . . ?
C01L C014 H014 110.0 . . ?
C029 C014 H014 110.0 . . ?
C029 C014 C01L 114.4(8) . . ?
O00C C015 C010 103.4(7) . . ?
O00C C015 C023 107.1(7) . . ?
O00C C015 C02H 108.0(8) . . ?
C023 C015 C010 117.1(8) . . ?
C023 C015 C02H 107.4(8) . . ?
C02H C015 C010 113.2(8) . . ?
K002 C016 H016 116.0 . . ?
N00N C016 K002 77.3(5) . . ?
N00N C016 H016 116.0 . . ?
C01J C016 K002 98.4(6) . . ?
C01J C016 N00N 123.5(9) . . ?
C01J C016 H016 116.0 . . ?
O008 C017 C00X 102.8(7) . . ?
O008 C017 C01W 109.4(8) . . ?
O008 C017 C02L 107.8(7) . . ?
C01W C017 C00X 113.7(8) . . ?
C01W C017 C02L 110.5(8) . . ?
C02L C017 C00X 112.1(8) . . ?
C00W C018 H018 119.9 . . ?
C00W C018 C031 120.1(13) . . ?
C031 C018 H018 119.9 . . ?
C00T C019 C00W 119.9(9) . . ?
C029 C019 C00T 116.7(9) . . ?
C029 C019 C00W 122.7(9) . . ?
N00G C01A H01A 117.4 . . ?
N00G C01A C020 125.1(9) . . ?
C020 C01A H01A 117.4 . . ?
O00D C01B H01K 109.5 . . ?
O00D C01B H01L 109.5 . . ?
O00D C01B H01M 109.5 . . ?
H01K C01B H01L 109.5 . . ?
H01K C01B H01M 109.5 . . ?
H01L C01B H01M 109.5 . . ?
C046 O01C K001 122.5(7) . . ?
C049 O01C K001 122.8(8) . . ?
C049 O01C C046 112.3(9) . . ?
N00H C01D H01N 109.7 . . ?
N00H C01D C01F 103.7(8) . . ?
N00H C01D C039 109.4(8) . . ?
C01F C01D H01N 109.6 . . ?
C01F C01D C039 114.6(8) . . ?
C039 C01D H01N 109.6 . . ?
C011 C01E H01P 121.5 . . ?
C011 C01E C01T 117.0(9) . . ?
C01T C01E H01P 121.5 . . ?
N00N C01F C01D 104.5(8) . . ?
N00N C01F H01Q 109.5 . . ?
N00N C01F C02K 109.5(7) . . ?
C01D C01F H01Q 109.5 . . ?
C01D C01F C02K 114.2(8) . . ?
C02K C01F H01Q 109.5 . . ?
O007 C01G C00S 102.8(7) . . ?
O007 C01G C02N 108.9(7) . . ?
O007 C01G C02U 109.8(8) . . ?
C02N C01G C00S 114.1(8) . . ?
C02U C01G C00S 112.6(7) . . ?
C02U C01G C02N 108.4(9) . . ?
C02V C01H C02I 121.4(9) . . ?
C02V C01H C03A 118.1(10) . . ?
C03A C01H C02I 120.3(10) . . ?
C03D C01I C025 121.0(9) . . ?
C03D C01I C041 116.2(9) . . ?
C041 C01I C025 122.5(9) . . ?
C016 C01J C02B 119.7(10) . . ?
O006 C01K C00Y 103.9(6) . . ?
O006 C01K C01N 108.8(8) . . ?
O006 C01K C02F 108.6(7) . . ?
C01N C01K C00Y 113.3(7) . . ?
C01N C01K C02F 108.6(8) . . ?
C02F C01K C00Y 113.5(8) . . ?
N00F C01L C014 103.4(7) . . ?
N00F C01L C02T 110.8(7) . . ?
C02T C01L C014 114.1(8) . . ?
C020 C01M C03O 118.1(9) . . ?
C02E C01M C020 118.6(8) . . ?
C02E C01M C03O 122.6(9) . . ?
C01K C01N H01B 109.5 . . ?
C01K C01N H01C 109.5 . . ?
C01K C01N H01D 109.5 . . ?
H01B C01N H01C 109.5 . . ?
H01B C01N H01D 109.5 . . ?
H01C C01N H01D 109.5 . . ?
C02I C01O H01O 120.3 . . ?
C02P C01O H01O 120.3 . . ?
C02P C01O C02I 119.4(9) . . ?
C00Y C01P H01E 109.5 . . ?
C00Y C01P H01F 109.5 . . ?
C00Y C01P H01G 109.5 . . ?
H01E C01P H01F 109.5 . . ?
H01E C01P H01G 109.5 . . ?
H01F C01P H01G 109.5 . . ?
O00D C01Q H01S 122.9 . . ?
O00D C01Q C03M 114.1(11) . . ?
C03M C01Q H01S 122.9 . . ?
O00J C01R H01R 124.6 . . ?
O00J C01R C033 110.7(10) . . ?
C033 C01R H01R 124.6 . . ?
O00L C01S H01T 109.5 . . ?
O00L C01S H01U 109.5 . . ?
O00L C01S H01W 109.5 . . ?
H01T C01S H01U 109.5 . . ?
H01T C01S H01W 109.5 . . ?
H01U C01S H01W 109.5 . . ?
C01E C01T C02Y 119.7(9) . . ?
C039 C01T C01E 120.2(8) . . ?
C039 C01T C02Y 119.7(10) . . ?
C013 C01U H01X 120.1 . . ?
C013 C01U C025 119.7(9) . . ?
C025 C01U H01X 120.1 . . ?
N00G C01V H01V 108.8 . . ?
N00G C01V C027 104.3(7) . . ?
N00G C01V C02E 111.7(8) . . ?
C027 C01V H01V 108.8 . . ?
C02E C01V H01V 108.8 . . ?
C02E C01V C027 114.3(8) . . ?
C017 C01W H01H 109.5 . . ?
C017 C01W H01I 109.5 . . ?
C017 C01W H01J 109.5 . . ?
H01H C01W H01I 109.5 . . ?
H01H C01W H01J 109.5 . . ?
H01I C01W H01J 109.5 . . ?
C02S C01X C02G 120.3(10) . . ?
C02W C01X C02G 120.6(10) . . ?
C02W C01X C02S 118.4(9) . . ?
C02D C01Y H01Y 120.0 . . ?
C03L C01Y H01Y 120.0 . . ?
C03L C01Y C02D 120.0(12) . . ?
C02R C01Z C012 121.0(11) . . ?
C03S C01Z C012 122.0(11) . . ?
C03S C01Z C02R 117.0(10) . . ?
C01A C020 C01M 115.9(9) . . ?
C01A C020 H020 122.1 . . ?
C01M C020 H020 122.1 . . ?
K001 C021 H021 116.2 . . ?
N00M C021 K001 74.3(5) . . ?
N00M C021 H021 116.2 . . ?
N00M C021 C02S 123.6(10) . . ?
C02S C021 K001 100.0(6) . . ?
C02S C021 H021 116.2 . . ?
C00X C022 H02A 109.5 . . ?
C00X C022 H02B 109.5 . . ?
C00X C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C015 C023 H02Y 109.5 . . ?
C015 C023 H 109.5 . . ?
C015 C023 HA 109.5 . . ?
H02Y C023 H 109.5 . . ?
H02Y C023 HA 109.5 . . ?
H C023 HA 109.5 . . ?
C012 C024 H024 119.9 . . ?
C026 C024 C012 120.2(10) . . ?
C026 C024 H024 119.9 . . ?
C01I C025 C01U 120.2(8) . . ?
C02T C025 C01I 122.2(9) . . ?
C02T C025 C01U 117.4(9) . . ?
N00I C026 H026 117.9 . . ?
C024 C026 N00I 124.2(9) . . ?
C024 C026 H026 117.9 . . ?
N00M C027 C01V 103.3(8) . . ?
N00M C027 H027 108.6 . . ?
N00M C027 C02W 110.5(7) . . ?
C01V C027 H027 108.6 . . ?
C02W C027 C01V 116.9(8) . . ?
C02W C027 H027 108.6 . . ?
C02Q C028 H028 120.6 . . ?
C02Q C028 C034 118.8(12) . . ?
C034 C028 H028 120.6 . . ?
C014 C029 H029 119.4 . . ?
C019 C029 C014 121.1(9) . . ?
C019 C029 H029 119.4 . . ?
C010 C02A H02Z 109.5 . . ?
C010 C02A HB 109.5 . . ?
C010 C02A HC 109.5 . . ?
H02Z C02A HB 109.5 . . ?
H02Z C02A HC 109.5 . . ?
HB C02A HC 109.5 . . ?
C01J C02B C02D 119.9(9) . . ?
C02K C02B C01J 116.6(9) . . ?
C02K C02B C02D 123.2(10) . . ?
C00S C02C H02 109.5 . . ?
C00S C02C HD 109.5 . . ?
C00S C02C HE 109.5 . . ?
H02 C02C HD 109.5 . . ?
H02 C02C HE 109.5 . . ?
HD C02C HE 109.5 . . ?
C01Y C02D C02B 122.5(10) . . ?
C03E C02D C01Y 117.2(10) . . ?
C03E C02D C02B 120.3(9) . . ?
C01M C02E C01V 119.5(9) . . ?
C01M C02E H02E 120.3 . . ?
C01V C02E H02E 120.3 . . ?
C01K C02F H02D 109.5 . . ?
C01K C02F H02F 109.5 . . ?
C01K C02F H02G 109.5 . . ?
H02D C02F H02F 109.5 . . ?
H02D C02F H02G 109.5 . . ?
H02F C02F H02G 109.5 . . ?
C02J C02G C01X 121.8(10) . . ?
C02J C02G C03I 117.2(11) . . ?
C03I C02G C01X 121.0(11) . . ?
C015 C02H H0AA 109.5 . . ?
C015 C02H HF 109.5 . . ?
C015 C02H HG 109.5 . . ?
H0AA C02H HF 109.5 . . ?
H0AA C02H HG 109.5 . . ?
HF C02H HG 109.5 . . ?
C01O C02I C01H 119.9(9) . . ?
C03X C02I C01H 119.5(10) . . ?
C03X C02I C01O 120.6(9) . . ?
C02G C02J H02J 120.6 . . ?
C02G C02J C034 118.7(12) . . ?
C034 C02J H02J 120.6 . . ?
C01F C02K H1AA 119.5 . . ?
C02B C02K C01F 121.0(9) . . ?
C02B C02K H1AA 119.5 . . ?
C017 C02L H02H 109.5 . . ?
C017 C02L H02I 109.5 . . ?
C017 C02L H02K 109.5 . . ?
H02H C02L H02I 109.5 . . ?
H02H C02L H02K 109.5 . . ?
H02I C02L H02K 109.5 . . ?
C00X C02M H02L 109.5 . . ?
C00X C02M H02M 109.5 . . ?
C00X C02M H02N 109.5 . . ?
H02L C02M H02M 109.5 . . ?
H02L C02M H02N 109.5 . . ?
H02M C02M H02N 109.5 . . ?
C01G C02N H2AA 109.5 . . ?
C01G C02N HH 109.5 . . ?
C01G C02N HI 109.5 . . ?
H2AA C02N HH 109.5 . . ?
H2AA C02N HI 109.5 . . ?
HH C02N HI 109.5 . . ?
C00Y C02O H02O 109.5 . . ?
C00Y C02O H02P 109.5 . . ?
C00Y C02O H02Q 109.5 . . ?
H02O C02O H02P 109.5 . . ?
H02O C02O H02Q 109.5 . . ?
H02P C02O H02Q 109.5 . . ?
K003 C02P H02R 115.2 . . ?
N00P C02P K003 83.6(6) . . ?
N00P C02P H02R 115.2 . . ?
C01O C02P K003 98.8(7) . . ?
C01O C02P N00P 122.3(9) . . ?
C01O C02P H02R 115.2 . . ?
C028 C02Q H02S 119.4 . . ?
C028 C02Q C03I 121.3(13) . . ?
C03I C02Q H02S 119.4 . . ?
C01Z C02R H02T 118.5 . . ?
C01Z C02R C03R 122.9(15) . . ?
C03R C02R H02T 118.6 . . ?
C01X C02S H02U 120.4 . . ?
C021 C02S C01X 119.1(10) . . ?
C021 C02S H02U 120.4 . . ?
C01L C02T H3AA 119.7 . . ?
C025 C02T C01L 120.5(9) . . ?
C025 C02T H3AA 119.7 . . ?
C01G C02U H4AA 109.5 . . ?
C01G C02U HJ 109.5 . . ?
C01G C02U HK 109.5 . . ?
H4AA C02U HJ 109.5 . . ?
H4AA C02U HK 109.5 . . ?
HJ C02U HK 109.5 . . ?
C01H C02V H02V 120.1 . . ?
C01H C02V C030 119.9(11) . . ?
C030 C02V H02V 120.1 . . ?
C01X C02W C027 118.6(9) . . ?
C01X C02W H02W 120.7 . . ?
C027 C02W H02W 120.7 . . ?
C030 C02X H02X 120.4 . . ?
C030 C02X C042 119.1(12) . . ?
C042 C02X H02X 120.4 . . ?
C035 C02Y C01T 120.9(11) . . ?
C038 C02Y C01T 120.6(11) . . ?
C038 C02Y C035 118.5(11) . . ?
K003 B02Z K001 150.4(3) . . ?
O005 B02Z K001 143.0(6) . . ?
O005 B02Z K003 50.7(4) . . ?
O005 B02Z N00G 109.8(7) . . ?
O005 B02Z N00M 118.5(8) . . ?
O006 B02Z K001 47.9(4) . . ?
O006 B02Z K003 155.2(6) . . ?
O006 B02Z O005 104.6(7) . . ?
O006 B02Z N00G 117.9(8) . . ?
O006 B02Z N00M 110.0(7) . . ?
N00G B02Z K001 105.8(5) . . ?
N00G B02Z K003 78.1(4) . . ?
N00M B02Z K001 65.6(4) . . ?
N00M B02Z K003 84.9(5) . . ?
N00M B02Z N00G 96.6(7) . . ?
C02V C030 H030 119.5 . . ?
C02X C030 C02V 121.0(12) . . ?
C02X C030 H030 119.5 . . ?
C018 C031 H031 120.5 . . ?
C04A C031 C018 119.1(14) . . ?
C04A C031 H031 120.5 . . ?
C00S C032 H03K 109.5 . . ?
C00S C032 H03L 109.5 . . ?
C00S C032 H03M 109.5 . . ?
H03K C032 H03L 109.5 . . ?
H03K C032 H03M 109.5 . . ?
H03L C032 H03M 109.5 . . ?
K003 C033 H033 124.6 . . ?
O00K C033 K003 56.4(5) . . ?
O00K C033 C01R 110.8(8) . . ?
O00K C033 H033 124.6 . . ?
C01R C033 K003 84.3(7) . . ?
C01R C033 H033 124.6 . . ?
C028 C034 C02J 121.5(13) . . ?
C028 C034 H034 119.3 . . ?
C02J C034 H034 119.3 . . ?
C02Y C035 H035 118.9 . . ?
C02Y C035 C03Y 122.3(17) . . ?
C03Y C035 H035 118.9 . . ?
N00P C036 C00Q 104.8(7) . . ?
N00P C036 H036 107.8 . . ?
N00P C036 C03X 112.1(8) . . ?
C00Q C036 H036 107.8 . . ?
C03X C036 C00Q 116.1(9) . . ?
C03X C036 H036 107.8 . . ?
K001 B037 K003 153.5(4) 1_554 . ?
O008 B037 K001 156.8(7) . 1_554 ?
O008 B037 K003 45.2(4) . . ?
O008 B037 N00I 119.1(9) . . ?
O008 B037 N00P 108.4(7) . . ?
O009 B037 K001 51.1(4) . 1_554 ?
O009 B037 K003 143.8(6) . . ?
O009 B037 O008 105.7(8) . . ?
O009 B037 N00I 108.5(7) . . ?
O009 B037 N00P 119.1(9) . . ?
N00I B037 K001 75.3(5) . 1_554 ?
N00I B037 K003 105.7(6) . . ?
N00I B037 N00P 96.8(7) . . ?
N00P B037 K001 86.2(5) . 1_554 ?
N00P B037 K003 67.4(4) . . ?
C02Y C038 H038 120.0 . . ?
C02Y C038 C047 120.0(15) . . ?
C047 C038 H038 120.0 . . ?
C01D C039 H039 120.4 . . ?
C01T C039 C01D 119.2(9) . . ?
C01T C039 H039 120.4 . . ?
C01H C03A H03A 119.0 . . ?
C042 C03A C01H 122.0(11) . . ?
C042 C03A H03A 119.0 . . ?
C043 C03B H03O 120.2 . . ?
C043 C03B C048 119.6(11) . . ?
C048 C03B H03O 120.2 . . ?
K002 B03C K004 148.7(4) . 1_556 ?
O007 B03C K002 51.7(4) . . ?
O007 B03C K004 143.8(6) . 1_556 ?
O007 B03C O00B 104.5(7) . . ?
O007 B03C N00E 108.7(7) . . ?
O007 B03C N00F 118.9(8) . . ?
O00B B03C K002 155.9(6) . . ?
O00B B03C K004 48.3(4) . 1_556 ?
O00B B03C N00E 119.0(8) . . ?
O00B B03C N00F 110.0(7) . . ?
N00E B03C K002 77.6(4) . . ?
N00E B03C K004 106.1(5) . 1_556 ?
N00E B03C N00F 96.4(7) . . ?
N00F B03C K002 83.2(4) . . ?
N00F B03C K004 65.5(4) . 1_556 ?
C01I C03D H03P 119.6 . . ?
C01I C03D C048 120.8(11) . . ?
C048 C03D H03P 119.6 . . ?
C02D C03E H03Q 119.0 . . ?
C03J C03E C02D 121.9(11) . . ?
C03J C03E H03Q 119.0 . . ?
C010 C03F H03T 109.5 . . ?
C010 C03F H03V 109.5 . . ?
C010 C03F H03W 109.5 . . ?
H03T C03F H03V 109.5 . . ?
H03T C03F H03W 109.5 . . ?
H03V C03F H03W 109.5 . . ?
C03H C03G H03G 119.1 . . ?
C03O C03G H03G 119.1 . . ?
C03O C03G C03H 121.9(14) . . ?
C03G C03H H03H 120.0 . . ?
C03N C03H C03G 119.9(14) . . ?
C03N C03H H03H 120.0 . . ?
C02G C03I H03I 118.8 . . ?
C02Q C03I C02G 122.5(13) . . ?
C02Q C03I H03I 118.8 . . ?
C03E C03J H03Y 119.9 . . ?
C03E C03J C03V 120.1(13) . . ?
C03V C03J H03Y 119.9 . . ?
C03Y C03K H03 119.4 . . ?
C047 C03K H03 119.4 . . ?
C047 C03K C03Y 121.2(14) . . ?
C01Y C03L H5AA 119.6 . . ?
C03V C03L C01Y 120.7(12) . . ?
C03V C03L H5AA 119.6 . . ?
K004 C03M H6AA 122.2 . . ?
O00O C03M K004 51.2(6) . . ?
O00O C03M C01Q 114.3(11) . . ?
O00O C03M H6AA 122.2 . . ?
C01Q C03M K004 84.4(7) . . ?
C01Q C03M H6AA 122.2 . . ?
C03H C03N H03N 119.7 . . ?
C03H C03N C03Z 120.7(12) . . ?
C03Z C03N H03N 119.7 . . ?
C03G C03O C01M 122.9(11) . . ?
C03G C03O C044 115.9(11) . . ?
C044 C03O C01M 121.2(11) . . ?
K004 B03P K002 152.4(4) . . ?
O00A B03P K002 142.4(6) . . ?
O00A B03P K004 50.3(3) . . ?
O00A B03P O00C 102.6(7) . . ?
O00A B03P N00H 109.1(7) . . ?
O00A B03P N00N 118.6(8) . . ?
O00C B03P K002 49.0(4) . . ?
O00C B03P K004 152.9(6) . . ?
O00C B03P N00H 120.0(8) . . ?
O00C B03P N00N 109.0(7) . . ?
N00H B03P K002 107.1(5) . . ?
N00H B03P K004 76.2(4) . . ?
N00N B03P K002 64.4(4) . . ?
N00N B03P K004 88.0(5) . . ?
N00N B03P N00H 98.5(7) . . ?
O00L C03Q H7AA 123.1 . . ?
C04F C03Q O00L 113.8(12) . . ?
C04F C03Q H7AA 123.1 . . ?
C02R C03R H03R 121.6 . . ?
C02R C03R C04D 116.8(15) . . ?
C04D C03R H03R 121.6 . . ?
C01Z C03S H03S 119.2 . . ?
C03U C03S C01Z 121.6(14) . . ?
C03U C03S H03S 119.2 . . ?
O00J C03T H03B 109.5 . . ?
O00J C03T H03C 109.5 . . ?
O00J C03T H03D 109.5 . . ?
H03B C03T H03C 109.5 . . ?
H03B C03T H03D 109.5 . . ?
H03C C03T H03D 109.5 . . ?
C03S C03U H03U 119.8 . . ?
C04D C03U C03S 120.5(15) . . ?
C04D C03U H03U 119.8 . . ?
C03J C03V H8AA 120.0 . . ?
C03L C03V C03J 120.0(11) . . ?
C03L C03V H8AA 120.0 . . ?
O00R C03W H03E 109.5 . . ?
O00R C03W H03F 109.5 . . ?
O00R C03W H03J 109.5 . . ?
H03E C03W H03F 109.5 . . ?
H03E C03W H03J 109.5 . . ?
H03F C03W H03J 109.5 . . ?
C02I C03X C036 120.5(10) . . ?
C02I C03X H03X 119.8 . . ?
C036 C03X H03X 119.8 . . ?
C035 C03Y C03K 117.1(18) . . ?
C035 C03Y H9AA 121.5 . . ?
C03K C03Y H9AA 121.5 . . ?
C03N C03Z H03Z 120.3 . . ?
C03N C03Z C044 119.4(14) . . ?
C044 C03Z H03Z 120.3 . . ?
C00W C040 H040 119.9 . . ?
C00W C040 C04B 120.2(14) . . ?
C04B C040 H040 119.9 . . ?
C01I C041 H041 117.8 . . ?
C01I C041 C043 124.4(11) . . ?
C043 C041 H041 117.8 . . ?
C02X C042 H042 120.4 . . ?
C03A C042 C02X 119.3(12) . . ?
C03A C042 H042 120.4 . . ?
C03B C043 C041 117.9(12) . . ?
C03B C043 H043 121.1 . . ?
C041 C043 H043 121.1 . . ?
C03O C044 H044 119.0 . . ?
C03Z C044 C03O 122.1(13) . . ?
C03Z C044 H044 119.0 . . ?
O00V C045 H04L 109.5 . . ?
O00V C045 H04M 109.5 . . ?
O00V C045 H04N 109.5 . . ?
H04L C045 H04M 109.5 . . ?
H04L C045 H04N 109.5 . . ?
H04M C045 H04N 109.5 . . ?
O01C C046 H04A 109.5 . . ?
O01C C046 H04B 109.5 . . ?
O01C C046 H04C 109.5 . . ?
H04A C046 H04B 109.5 . . ?
H04A C046 H04C 109.5 . . ?
H04B C046 H04C 109.5 . . ?
C038 C047 H047 119.5 . . ?
C03K C047 C038 120.9(17) . . ?
C03K C047 H047 119.5 . . ?
C03B C048 C03D 121.0(10) . . ?
C03B C048 H048 119.5 . . ?
C03D C048 H048 119.5 . . ?
O01C C049 H04D 109.1 . . ?
O01C C049 H04E 109.1 . . ?
O01C C049 C04C 112.3(11) . . ?
H04D C049 H04E 107.9 . . ?
C04C C049 H04D 109.1 . . ?
C04C C049 H04E 109.1 . . ?
C031 C04A H04O 119.5 . . ?
C031 C04A C04B 121.1(12) . . ?
C04B C04A H04O 119.5 . . ?
C040 C04B H04P 120.3 . . ?
C04A C04B C040 119.3(16) . . ?
C04A C04B H04P 120.3 . . ?
K001 C04C H04F 84.4 . . ?
K001 C04C H04G 159.6 . . ?
O00R C04C K001 50.6(7) . . ?
O00R C04C C049 112.1(12) . . ?
O00R C04C H04F 109.2 . . ?
O00R C04C H04G 109.2 . . ?
C049 C04C K001 80.7(8) . . ?
C049 C04C H04F 109.2 . . ?
C049 C04C H04G 109.2 . . ?
H04F C04C H04G 107.9 . . ?
C03R C04D H04H 119.5 . . ?
C03U C04D C03R 121.1(12) . . ?
C03U C04D H04H 119.5 . . ?
O00K C04E H04I 109.5 . . ?
O00K C04E H04J 109.5 . . ?
O00K C04E H04K 109.5 . . ?
H04I C04E H04J 109.5 . . ?
H04I C04E H04K 109.5 . . ?
H04J C04E H04K 109.5 . . ?
O00V C04F K002 46.8(9) . . ?
O00V C04F C03Q 126.5(15) . . ?
C03Q C04F K002 83.0(10) . . ?
O00O C04H H04Q 109.5 . . ?
O00O C04H H04R 109.5 . . ?
O00O C04H H04S 109.5 . . ?
H04Q C04H H04R 109.5 . . ?
H04Q C04H H04S 109.5 . . ?
H04R C04H H04S 109.5 . . ?
_iucr_refine_instructions_details
;
20170523zhangli_sqd.res created by SHELXL-2014/7
TITL 20170523zhangli_a.res in P2(1)
REM Old TITL 20170523zhangli in P21 #4
REM SHELXT solution in P2(1)
REM R1 0.170, Rweak 0.032, Alpha 0.010, Orientation as input
REM Flack x = 0.463 ( 0.015 ) from Parsons' quotients
REM Formula found by SHELXT: C122 B4 K4 N19 O13
CELL 1.54184 12.3892 40.2756 12.9956 90 90.798 90
ZERR 8 0.001 0.0046 0.0007 0 0.007 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H B K N O
UNIT 256 304 8 8 16 32
L.S. 5 0 80
PLAN 20
BOND $H
list 4
fmap 2 53
acta
OMIT 1 -5 0
OMIT -1 -3 3
OMIT -1 -12 1
OMIT -1 -11 1
OMIT -1 -6 1
OMIT -8 0 2
REM
REM
REM
WGHT 0.082900
FVAR 3.50199
K001 4 0.541514 0.649971 0.674936 11.00000 0.05423 0.06358 =
0.03003 0.00124 -0.00164 -0.00056
K002 4 0.964780 0.349189 0.919641 11.00000 0.05366 0.05929 =
0.03327 0.00053 0.00106 -0.00088
K003 4 0.631942 0.650207 0.179900 11.00000 0.06474 0.05712 =
0.03105 0.00017 0.00212 0.00185
K004 4 0.870131 0.350258 0.415174 11.00000 0.05538 0.05892 =
0.03280 -0.00132 0.00155 -0.00109
O005 6 0.631804 0.688549 0.346935 11.00000 0.05291 0.04712 =
0.03146 -0.00239 0.00064 -0.01165
O006 6 0.567192 0.690455 0.513530 11.00000 0.05087 0.04722 =
0.02886 -0.00250 0.00145 -0.00566
O007 6 0.962418 0.309624 1.085008 11.00000 0.05562 0.04297 =
0.02987 -0.00044 0.00646 0.00643
O008 6 0.599624 0.688160 0.013868 11.00000 0.05863 0.04286 =
0.03245 -0.00359 -0.01035 0.00884
O009 6 0.536761 0.687464 -0.155563 11.00000 0.06044 0.04878 =
0.03089 -0.00315 -0.00630 0.00333
O00A 6 0.867896 0.312600 0.586836 11.00000 0.04752 0.05488 =
0.03549 0.00509 -0.00551 -0.00997
O00B 6 0.899920 0.308328 1.251408 11.00000 0.05653 0.04823 =
0.03307 0.00286 0.00137 0.00472
O00C 6 0.933318 0.308894 0.754061 11.00000 0.06422 0.05085 =
0.03113 0.00255 -0.00373 -0.00965
O00D 6 0.656673 0.333055 0.398755 11.00000 0.05637 0.08299 =
0.06447 -0.01974 -0.00510 -0.00797
N00E 5 0.784821 0.335257 1.104781 11.00000 0.04703 0.04278 =
0.04145 0.00142 -0.00436 -0.00200
N00F 5 0.925307 0.364897 1.181143 11.00000 0.04077 0.04643 =
0.03932 -0.00064 0.00299 0.00151
N00G 5 0.452857 0.662746 0.369929 11.00000 0.04756 0.03894 =
0.03918 0.00741 -0.00515 0.00479
N00H 5 1.046939 0.338002 0.611066 11.00000 0.04679 0.04970 =
0.04070 0.00141 0.00062 0.00086
N00I 5 0.711441 0.660704 -0.130105 11.00000 0.04982 0.04394 =
0.04363 0.00099 0.00300 0.00532
O00J 6 0.842877 0.665087 0.163744 11.00000 0.06345 0.08532 =
0.05517 0.01548 0.01906 0.01032
O00K 6 0.789355 0.599469 0.225755 11.00000 0.08045 0.07139 =
0.06845 -0.00745 -0.01586 0.00798
O00L 6 1.172925 0.334622 0.896232 11.00000 0.03938 0.12897 =
0.09609 -0.04880 0.00371 -0.00246
N00M 5 0.594100 0.634212 0.445542 11.00000 0.05266 0.03700 =
0.04512 -0.00460 0.00107 -0.00830
N00N 5 0.906860 0.366171 0.691717 11.00000 0.04831 0.04699 =
0.05010 -0.00196 0.00265 -0.00149
O00O 6 0.714536 0.396379 0.470128 11.00000 0.09385 0.07171 =
0.09861 -0.02164 0.03432 -0.00846
N00P 5 0.569343 0.632346 -0.055652 11.00000 0.04418 0.04310 =
0.05305 0.00173 0.00198 0.00272
C00Q 1 0.749622 0.626028 -0.115085 11.00000 0.04107 0.05706 =
0.03873 -0.00500 -0.00665 -0.00339
AFIX 13
H00Q 2 0.792611 0.624473 -0.051394 11.00000 -1.20000
AFIX 0
O00R 6 0.387668 0.600107 0.724714 11.00000 0.07743 0.08948 =
0.10127 0.00170 0.04227 0.00225
C00S 1 0.952516 0.277454 1.235764 11.00000 0.04664 0.04630 =
0.03727 0.00632 0.00445 0.00868
C00T 1 0.626506 0.324363 1.007170 11.00000 0.05150 0.04949 =
0.05347 -0.00385 -0.01622 -0.00665
AFIX 43
H00T 2 0.573411 0.309262 0.987247 11.00000 -1.20000
AFIX 0
C00U 1 0.815048 0.615494 -0.203149 11.00000 0.04301 0.05059 =
0.06854 -0.01095 0.00459 -0.00481
AFIX 43
H00U 2 0.811216 0.593517 -0.224850 11.00000 -1.20000
AFIX 0
O00V 6 1.121207 0.394896 0.978753 11.00000 0.07162 0.07623 =
0.11710 -0.01835 -0.02660 -0.00090
C00W 1 0.541947 0.368838 0.890781 11.00000 0.04095 0.07032 =
0.04872 0.01863 0.00340 -0.00457
C00X 1 0.478886 0.713396 -0.106787 11.00000 0.07000 0.05302 =
0.02929 -0.00304 0.00918 0.01023
C00Y 1 0.686993 0.715556 0.397077 11.00000 0.05306 0.04483 =
0.03373 0.00494 -0.00308 -0.01166
C00Z 1 0.713411 0.313804 1.060644 11.00000 0.05120 0.04870 =
0.04064 0.00105 -0.00475 -0.01130
AFIX 43
H00Z 2 0.725068 0.291101 1.067678 11.00000 -1.20000
AFIX 0
C010 1 0.812472 0.285472 0.634520 11.00000 0.05553 0.05764 =
0.02770 -0.00382 0.00305 -0.01705
C011 1 1.114990 0.316819 0.564433 11.00000 0.05098 0.05661 =
0.04346 -0.00058 0.00395 -0.00333
AFIX 43
H011 2 1.101029 0.294167 0.568241 11.00000 -1.20000
AFIX 0
C012 1 0.879572 0.636420 -0.252776 11.00000 0.03375 0.06318 =
0.05015 -0.00968 -0.00972 0.00021
C013 1 1.015780 0.376763 1.234163 11.00000 0.04261 0.05494 =
0.04867 0.00115 0.00797 -0.00530
AFIX 13
H013 2 1.084110 0.365157 1.222808 11.00000 -1.20000
AFIX 0
C014 1 0.747466 0.369610 1.120484 11.00000 0.06564 0.03791 =
0.04198 0.00026 -0.00353 0.01122
AFIX 13
H014 2 0.703830 0.370908 1.182677 11.00000 -1.20000
AFIX 0
C015 1 0.879805 0.277876 0.732455 11.00000 0.04547 0.05006 =
0.04940 0.00669 0.00444 -0.00809
C016 1 0.820372 0.377852 0.742321 11.00000 0.03932 0.04815 =
0.05225 0.00900 -0.00939 -0.00402
AFIX 13
H016 2 0.752002 0.366274 0.729104 11.00000 -1.20000
AFIX 0
C017 1 0.549193 0.719673 -0.003420 11.00000 0.06437 0.04416 =
0.03403 0.00482 0.00274 0.00215
C018 1 0.517251 0.346112 0.813725 11.00000 0.03925 0.12001 =
0.04117 -0.00348 0.00399 0.00206
AFIX 43
H018 2 0.543822 0.324552 0.817930 11.00000 -1.20000
AFIX 0
C019 1 0.614879 0.358779 0.980494 11.00000 0.03946 0.05148 =
0.04860 0.00205 -0.00039 -0.00507
C01A 1 0.381144 0.683693 0.326717 11.00000 0.06107 0.04777 =
0.04581 -0.00699 0.00467 -0.00179
AFIX 43
H01A 2 0.393427 0.706319 0.335048 11.00000 -1.20000
AFIX 0
C01B 1 0.619540 0.310234 0.326143 11.00000 0.05445 0.08469 =
0.05984 -0.00526 0.00111 -0.00705
AFIX 137
H01K 2 0.596505 0.321764 0.265026 11.00000 -1.50000
H01L 2 0.559863 0.298079 0.353668 11.00000 -1.50000
H01M 2 0.676623 0.295108 0.309620 11.00000 -1.50000
AFIX 0
O01C 6 0.331688 0.663271 0.660821 11.00000 0.04916 0.12974 =
0.07100 0.02423 -0.00104 0.00348
C01D 1 1.083001 0.371912 0.630980 11.00000 0.06302 0.03710 =
0.04198 0.00939 -0.00994 -0.00980
AFIX 13
H01N 2 1.126703 0.372507 0.694392 11.00000 -1.20000
AFIX 0
C01E 1 1.204273 0.327305 0.511414 11.00000 0.03388 0.06406 =
0.05116 -0.00254 0.00904 -0.00393
AFIX 43
H01P 2 1.257184 0.312467 0.490610 11.00000 -1.20000
AFIX 0
C01F 1 0.980521 0.390614 0.646350 11.00000 0.04933 0.04944 =
0.03643 0.01033 -0.00240 -0.00729
AFIX 13
H01Q 2 0.951572 0.397890 0.579508 11.00000 -1.20000
AFIX 0
C01G 1 1.019904 0.283133 1.135711 11.00000 0.05470 0.04232 =
0.03299 -0.00243 -0.00958 0.01236
C01H 1 0.569624 0.535651 0.082220 11.00000 0.06357 0.04616 =
0.06164 0.00274 0.00124 0.00119
C01I 1 0.918437 0.458733 1.331961 11.00000 0.05719 0.05154 =
0.04258 -0.00822 -0.00510 0.00179
C01J 1 0.812538 0.408996 0.776479 11.00000 0.05030 0.05496 =
0.05747 0.00109 -0.00004 -0.00384
C01K 1 0.619272 0.721907 0.495023 11.00000 0.06670 0.04506 =
0.02741 -0.00071 -0.00230 0.00386
C01L 1 0.851598 0.389127 1.135657 11.00000 0.04424 0.03814 =
0.03393 -0.00589 -0.00225 -0.00069
C01M 1 0.283177 0.639210 0.243062 11.00000 0.04630 0.05597 =
0.03512 -0.00493 -0.00134 -0.00293
C01N 1 0.534217 0.748035 0.480111 11.00000 0.06437 0.03826 =
0.07550 -0.00569 -0.00633 0.00226
AFIX 137
H01B 2 0.497485 0.744525 0.415494 11.00000 -1.50000
H01C 2 0.567421 0.769572 0.480312 11.00000 -1.50000
H01D 2 0.483307 0.746732 0.534982 11.00000 -1.50000
AFIX 0
C01O 1 0.477939 0.590400 0.041524 11.00000 0.04695 0.04945 =
0.07335 -0.00344 0.01618 -0.01033
AFIX 43
H01O 2 0.416547 0.583522 0.075951 11.00000 -1.20000
AFIX 0
C01P 1 0.692816 0.744254 0.321836 11.00000 0.08123 0.06868 =
0.04173 0.01306 -0.00597 -0.02177
AFIX 137
H01E 2 0.741949 0.738819 0.267902 11.00000 -1.50000
H01F 2 0.717774 0.763779 0.357230 11.00000 -1.50000
H01G 2 0.622413 0.748334 0.292739 11.00000 -1.50000
AFIX 0
C01Q 1 0.583343 0.355180 0.440545 11.00000 0.04035 0.08747 =
0.09411 -0.02076 0.01822 0.00464
AFIX 43
H01S 2 0.510055 0.354874 0.424093 11.00000 -1.20000
AFIX 0
C01R 1 0.919951 0.643223 0.205310 11.00000 0.06734 0.07630 =
0.06962 0.00017 -0.00727 0.00779
AFIX 43
H01R 2 0.993023 0.643539 0.189897 11.00000 -1.20000
AFIX 0
C01S 1 1.210752 0.308893 0.834494 11.00000 0.07002 0.08001 =
0.05659 -0.00081 0.00613 0.01963
AFIX 137
H01T 2 1.250425 0.293328 0.876247 11.00000 -1.50000
H01U 2 1.257138 0.317820 0.782799 11.00000 -1.50000
H01W 2 1.150715 0.297834 0.801967 11.00000 -1.50000
AFIX 0
C01T 1 1.212006 0.362366 0.489602 11.00000 0.03391 0.06473 =
0.04079 0.01104 0.00696 0.00120
C01U 1 1.021919 0.407369 1.268799 11.00000 0.03928 0.06675 =
0.05357 -0.00862 -0.01377 0.00125
AFIX 43
H01X 2 1.086770 0.415456 1.295574 11.00000 -1.20000
AFIX 0
C01V 1 0.416476 0.628971 0.383345 11.00000 0.03872 0.05682 =
0.03838 0.00231 0.00482 0.00251
AFIX 13
H01V 2 0.372582 0.627809 0.445396 11.00000 -1.20000
AFIX 0
C01W 1 0.634921 0.746038 -0.014711 11.00000 0.06356 0.04899 =
0.06981 -0.00895 0.00128 -0.00031
AFIX 137
H01H 2 0.680187 0.746358 0.045841 11.00000 -1.50000
H01I 2 0.601144 0.767325 -0.023417 11.00000 -1.50000
H01J 2 0.677916 0.741189 -0.073733 11.00000 -1.50000
AFIX 0
C01X 1 0.603581 0.568881 0.518246 11.00000 0.06481 0.04828 =
0.04249 0.00057 0.00563 -0.00047
C01Y 1 0.854526 0.464660 0.927086 11.00000 0.06437 0.06299 =
0.06599 -0.00723 0.00570 0.00053
AFIX 43
H01Y 2 0.813351 0.447091 0.951356 11.00000 -1.20000
AFIX 0
C01Z 1 0.947617 0.626056 -0.338336 11.00000 0.04457 0.07780 =
0.05154 -0.02013 0.00176 0.00205
C020 1 0.289759 0.674188 0.270368 11.00000 0.05272 0.06332 =
0.04963 -0.00630 -0.00191 0.00610
AFIX 43
H020 2 0.236264 0.689277 0.251382 11.00000 -1.20000
AFIX 0
C021 1 0.684207 0.622012 0.489857 11.00000 0.03131 0.06135 =
0.05060 -0.00114 0.00142 0.00880
AFIX 13
H021 2 0.751179 0.634054 0.475968 11.00000 -1.20000
AFIX 0
C022 1 0.363497 0.702688 -0.085797 11.00000 0.05606 0.07906 =
0.05128 0.00323 -0.00363 0.00556
AFIX 137
H02A 2 0.328814 0.696230 -0.149213 11.00000 -1.50000
H02B 2 0.324726 0.720844 -0.055898 11.00000 -1.50000
H02C 2 0.364145 0.684234 -0.039037 11.00000 -1.50000
AFIX 0
C023 1 0.818779 0.268363 0.827825 11.00000 0.08896 0.05889 =
0.03614 0.00297 0.01493 -0.01615
AFIX 137
H02Y 2 0.868889 0.264799 0.883746 11.00000 -1.50000
H 2 0.778757 0.248345 0.814952 11.00000 -1.50000
HA 2 0.769897 0.285899 0.845402 11.00000 -1.50000
AFIX 0
C024 1 0.867421 0.670788 -0.228485 11.00000 0.05833 0.05312 =
0.06003 0.00078 0.01200 -0.00381
AFIX 43
H024 2 0.918579 0.686048 -0.250308 11.00000 -1.20000
AFIX 0
C025 1 0.924837 0.428986 1.264993 11.00000 0.05992 0.03643 =
0.04088 -0.00211 -0.00544 0.00415
C026 1 0.782640 0.681085 -0.174422 11.00000 0.06897 0.03836 =
0.04937 0.00168 0.00696 0.00499
AFIX 43
H026 2 0.772429 0.703834 -0.167108 11.00000 -1.20000
AFIX 0
C027 1 0.519151 0.609386 0.401487 11.00000 0.05310 0.04413 =
0.04275 -0.00854 -0.00268 -0.01285
AFIX 13
H027 2 0.546696 0.602176 0.334786 11.00000 -1.20000
AFIX 0
C028 1 0.606595 0.481464 0.708637 11.00000 0.10876 0.09063 =
0.07215 0.04556 0.00833 0.02739
AFIX 43
H028 2 0.606141 0.462917 0.751259 11.00000 -1.20000
AFIX 0
C029 1 0.681064 0.380011 1.027930 11.00000 0.05907 0.04196 =
0.05286 0.00329 -0.00446 -0.00214
AFIX 43
H029 2 0.686454 0.401650 1.003557 11.00000 -1.20000
AFIX 0
C02A 1 0.807703 0.256778 0.559226 11.00000 0.08907 0.06780 =
0.04044 -0.00860 0.00353 -0.02788
AFIX 137
H02Z 2 0.770757 0.263680 0.497424 11.00000 -1.50000
HB 2 0.769629 0.238552 0.589528 11.00000 -1.50000
HC 2 0.879699 0.249918 0.543010 11.00000 -1.50000
AFIX 0
C02B 1 0.906124 0.431004 0.771803 11.00000 0.06804 0.04451 =
0.04205 0.00485 -0.00230 -0.00306
C02C 1 0.864191 0.251410 1.221330 11.00000 0.06922 0.04836 =
0.07636 0.00969 0.00052 -0.00004
AFIX 137
H02 2 0.813523 0.253162 1.276288 11.00000 -1.50000
HD 2 0.895927 0.229664 1.221897 11.00000 -1.50000
HE 2 0.827539 0.255013 1.156722 11.00000 -1.50000
AFIX 0
C02D 1 0.909078 0.461611 0.833635 11.00000 0.06727 0.05576 =
0.05561 -0.00029 -0.00324 0.00415
C02E 1 0.349649 0.617318 0.293018 11.00000 0.06385 0.05611 =
0.03808 -0.01317 0.00482 -0.00272
AFIX 43
H02E 2 0.353548 0.595353 0.271309 11.00000 -1.20000
AFIX 0
C02F 1 0.687707 0.730918 0.589687 11.00000 0.07111 0.08194 =
0.03870 -0.01981 -0.00625 -0.02293
AFIX 137
H02D 2 0.642574 0.731821 0.649072 11.00000 -1.50000
H02F 2 0.720855 0.752183 0.579392 11.00000 -1.50000
H02G 2 0.742688 0.714411 0.600068 11.00000 -1.50000
AFIX 0
C02G 1 0.602157 0.538108 0.581736 11.00000 0.07443 0.05297 =
0.05074 0.00016 0.00965 0.00383
C02H 1 0.965523 0.251691 0.716047 11.00000 0.08035 0.04957 =
0.07135 0.00604 0.00273 -0.00519
AFIX 137
H0AA 2 1.004305 0.256629 0.654465 11.00000 -1.50000
HF 2 0.931915 0.230304 0.709487 11.00000 -1.50000
HG 2 1.014706 0.251536 0.773785 11.00000 -1.50000
AFIX 0
C02I 1 0.564721 0.567603 0.024188 11.00000 0.06740 0.04396 =
0.05055 0.00226 -0.00391 -0.00991
C02J 1 0.533476 0.512057 0.559222 11.00000 0.09970 0.04600 =
0.08019 0.01022 -0.00179 0.00715
AFIX 43
H02J 2 0.486410 0.513123 0.502942 11.00000 -1.20000
AFIX 0
C02K 1 0.991382 0.419985 0.716843 11.00000 0.05377 0.04378 =
0.06164 0.00849 -0.00130 -0.00326
AFIX 43
H1AA 2 1.057490 0.430796 0.722966 11.00000 -1.20000
AFIX 0
C02L 1 0.477734 0.727233 0.089833 11.00000 0.06290 0.09134 =
0.04109 -0.01313 -0.00363 0.02505
AFIX 137
H02H 2 0.434218 0.708171 0.104949 11.00000 -1.50000
H02I 2 0.431784 0.745807 0.074232 11.00000 -1.50000
H02K 2 0.522686 0.732429 0.148408 11.00000 -1.50000
AFIX 0
C02M 1 0.473734 0.743101 -0.177275 11.00000 0.09477 0.06477 =
0.04342 0.01098 0.01596 0.02310
AFIX 137
H02L 2 0.545636 0.750071 -0.193424 11.00000 -1.50000
H02M 2 0.436561 0.760901 -0.143741 11.00000 -1.50000
H02N 2 0.435725 0.737245 -0.239544 11.00000 -1.50000
AFIX 0
C02N 1 1.022988 0.253446 1.064583 11.00000 0.07831 0.05466 =
0.04572 -0.01265 -0.00205 0.01755
AFIX 137
H2AA 2 0.950608 0.246543 1.048170 11.00000 -1.50000
HH 2 1.060945 0.235571 1.097938 11.00000 -1.50000
HI 2 1.059371 0.259375 1.002484 11.00000 -1.50000
AFIX 0
C02O 1 0.803630 0.704218 0.420590 11.00000 0.04621 0.06710 =
0.05029 -0.00194 0.00957 -0.00308
AFIX 137
H02O 2 0.803070 0.687405 0.472943 11.00000 -1.50000
H02P 2 0.845541 0.722833 0.444224 11.00000 -1.50000
H02Q 2 0.834892 0.695357 0.359242 11.00000 -1.50000
AFIX 0
C02P 1 0.486270 0.622128 0.007184 11.00000 0.04968 0.05166 =
0.05351 0.00123 -0.00109 -0.00121
AFIX 13
H02R 2 0.417544 0.633767 -0.003401 11.00000 -1.20000
AFIX 0
C02Q 1 0.673732 0.506293 0.727075 11.00000 0.08566 0.08297 =
0.08258 0.02338 0.00593 0.01429
AFIX 43
H02S 2 0.723000 0.504687 0.781496 11.00000 -1.20000
AFIX 0
C02R 1 0.976252 0.648558 -0.416047 11.00000 0.04288 0.13013 =
0.04430 -0.00787 -0.00934 0.00175
AFIX 43
H02T 2 0.951951 0.670350 -0.411540 11.00000 -1.20000
AFIX 0
C02S 1 0.695389 0.589945 0.519938 11.00000 0.06032 0.04473 =
0.05841 -0.00227 0.00466 0.01252
AFIX 43
H02U 2 0.762327 0.581866 0.541389 11.00000 -1.20000
AFIX 0
C02T 1 0.840898 0.419012 1.204347 11.00000 0.05301 0.04698 =
0.04513 -0.00333 -0.01746 0.00516
AFIX 43
H3AA 2 0.776238 0.430731 1.205221 11.00000 -1.20000
AFIX 0
C02U 1 1.134123 0.293759 1.158861 11.00000 0.05371 0.07115 =
0.06397 -0.00645 0.01443 0.00829
AFIX 137
H4AA 2 1.167318 0.301213 1.096675 11.00000 -1.50000
HJ 2 1.174064 0.275315 1.186590 11.00000 -1.50000
HK 2 1.133856 0.311530 1.208088 11.00000 -1.50000
AFIX 0
C02V 1 0.587281 0.505930 0.032940 11.00000 0.09746 0.05621 =
0.08466 0.00547 0.02703 0.00647
AFIX 43
H02V 2 0.594198 0.505372 -0.038205 11.00000 -1.20000
AFIX 0
C02W 1 0.512028 0.579890 0.470353 11.00000 0.05980 0.04016 =
0.04949 -0.00141 0.00114 -0.00915
AFIX 43
H02W 2 0.446400 0.569241 0.480365 11.00000 -1.20000
AFIX 0
C02X 1 0.578632 0.476649 0.192654 11.00000 0.08011 0.08116 =
0.11711 0.03912 0.01473 0.00810
AFIX 43
H02X 2 0.580666 0.456876 0.229589 11.00000 -1.20000
AFIX 0
C02Y 1 1.280785 0.374216 0.400989 11.00000 0.03289 0.10263 =
0.05283 0.02400 -0.01323 0.00126
B02Z 3 0.564466 0.670295 0.419932 11.00000 0.04053 0.03629 =
0.04117 0.00293 -0.00257 0.00472
C030 1 0.594772 0.476676 0.089873 11.00000 0.08906 0.05984 =
0.09983 -0.00626 0.02272 0.01857
AFIX 43
H030 2 0.611108 0.456875 0.056734 11.00000 -1.20000
AFIX 0
C031 1 0.452126 0.355627 0.729308 11.00000 0.04006 0.17500 =
0.05026 0.00185 -0.01356 -0.02715
AFIX 43
H031 2 0.434294 0.340394 0.678046 11.00000 -1.20000
AFIX 0
C032 1 1.020437 0.268705 1.330864 11.00000 0.08293 0.07389 =
0.03051 0.01078 0.00095 0.02265
AFIX 137
H03K 2 1.062018 0.287710 1.351833 11.00000 -1.50000
H03L 2 1.068190 0.250715 1.314872 11.00000 -1.50000
H03M 2 0.973814 0.262189 1.385688 11.00000 -1.50000
AFIX 0
C033 1 0.868492 0.619259 0.278008 11.00000 0.08623 0.08808 =
0.03827 0.01089 -0.01795 -0.00806
AFIX 13
H033 2 0.886144 0.617587 0.351569 11.00000 -1.20000
AFIX 0
C034 1 0.536053 0.483576 0.623673 11.00000 0.12078 0.05322 =
0.11118 0.00267 0.03647 -0.01873
AFIX 43
H034 2 0.489876 0.465932 0.609150 11.00000 -1.20000
AFIX 0
C035 1 1.316340 0.406854 0.396260 11.00000 0.05630 0.10827 =
0.09996 0.05371 0.02304 0.00378
AFIX 43
H035 2 1.298444 0.421350 0.449050 11.00000 -1.20000
AFIX 0
C036 1 0.640928 0.607697 -0.101837 11.00000 0.05975 0.04033 =
0.05048 -0.00720 0.00530 -0.00303
AFIX 13
H036 2 0.612283 0.602440 -0.170596 11.00000 -1.20000
AFIX 0
B037 3 0.601576 0.668813 -0.081186 11.00000 0.06080 0.03543 =
0.05151 0.00237 -0.00187 0.00136
C038 1 1.304670 0.353113 0.320448 11.00000 0.05756 0.13151 =
0.04387 0.01193 -0.00693 -0.02143
AFIX 43
H038 2 1.279638 0.331345 0.320827 11.00000 -1.20000
AFIX 0
C039 1 1.150745 0.384082 0.540211 11.00000 0.04679 0.06185 =
0.05539 0.02001 -0.00344 -0.00774
AFIX 43
H039 2 1.149128 0.406298 0.520730 11.00000 -1.20000
AFIX 0
C03A 1 0.547967 0.534938 0.187086 11.00000 0.09986 0.05950 =
0.05179 0.01106 0.01472 0.00442
AFIX 43
H03A 2 0.525451 0.554322 0.219215 11.00000 -1.20000
AFIX 0
C03B 1 0.883968 0.511312 1.468492 11.00000 0.08197 0.08290 =
0.08263 -0.03407 -0.00472 0.01135
AFIX 43
H03O 2 0.872335 0.528451 1.514992 11.00000 -1.20000
AFIX 0
B03C 3 0.896083 0.328047 1.156868 11.00000 0.04228 0.05181 =
0.02886 0.00600 0.00498 0.01061
C03D 1 0.969128 0.459489 1.426280 11.00000 0.10187 0.04679 =
0.06561 -0.01392 -0.02422 0.00893
AFIX 43
H03P 2 1.015377 0.442293 1.445255 11.00000 -1.20000
AFIX 0
C03E 1 0.971619 0.488580 0.802730 11.00000 0.12262 0.05419 =
0.06069 -0.00636 0.02139 -0.02644
AFIX 43
H03Q 2 1.009783 0.487092 0.741783 11.00000 -1.20000
AFIX 0
C03F 1 0.697465 0.296830 0.656547 11.00000 0.04341 0.08025 =
0.06157 -0.00135 0.00968 -0.01180
AFIX 137
H03T 2 0.699013 0.313343 0.709819 11.00000 -1.50000
H03V 2 0.655375 0.278180 0.678488 11.00000 -1.50000
H03W 2 0.665720 0.306106 0.595177 11.00000 -1.50000
AFIX 0
C03G 1 0.189862 0.651981 0.076826 11.00000 0.05555 0.11101 =
0.05048 -0.00462 0.00060 0.00000
AFIX 43
H03G 2 0.212840 0.673893 0.082569 11.00000 -1.20000
AFIX 0
C03H 1 0.126509 0.642430 -0.010210 11.00000 0.06017 0.14410 =
0.04188 -0.01915 0.00600 0.00714
AFIX 43
H03H 2 0.105422 0.658231 -0.058649 11.00000 -1.20000
AFIX 0
C03I 1 0.672199 0.534384 0.667546 11.00000 0.09605 0.07715 =
0.05442 0.01233 0.00445 0.01896
AFIX 43
H03I 2 0.719088 0.551647 0.684331 11.00000 -1.20000
AFIX 0
C03J 1 0.978310 0.516856 0.858968 11.00000 0.11133 0.05886 =
0.09556 -0.01472 0.01274 -0.00918
AFIX 43
H03Y 2 1.019830 0.534521 0.835910 11.00000 -1.20000
AFIX 0
C03K 1 1.400144 0.396152 0.234253 11.00000 0.06889 0.20584 =
0.10601 0.09386 0.00236 -0.03069
AFIX 43
H03 2 1.438544 0.403428 0.177553 11.00000 -1.20000
AFIX 0
C03L 1 0.862016 0.493892 0.983289 11.00000 0.07264 0.09245 =
0.09012 -0.04333 -0.00891 0.01365
AFIX 43
H5AA 2 0.824299 0.495967 1.044329 11.00000 -1.20000
AFIX 0
C03M 1 0.629640 0.378129 0.510035 11.00000 0.11345 0.10178 =
0.11520 -0.04356 0.06325 -0.03098
AFIX 13
H6AA 2 0.613861 0.377834 0.583715 11.00000 -1.20000
AFIX 0
C03N 1 0.096935 0.610381 -0.022536 11.00000 0.05863 0.16167 =
0.05394 -0.03132 0.00048 -0.00470
AFIX 43
H03N 2 0.059436 0.603971 -0.081761 11.00000 -1.20000
AFIX 0
C03O 1 0.217927 0.629922 0.152186 11.00000 0.04614 0.08513 =
0.04722 -0.01318 0.00644 0.00410
B03P 3 0.937608 0.330497 0.661329 11.00000 0.04595 0.05014 =
0.02868 0.00643 -0.01085 -0.00731
C03Q 1 1.254503 0.353574 0.942790 11.00000 0.03375 0.07921 =
0.07395 -0.00992 0.00374 -0.00045
AFIX 43
H7AA 2 1.327007 0.347619 0.941818 11.00000 -1.20000
AFIX 0
C03R 1 1.040487 0.639499 -0.500902 11.00000 0.04578 0.20076 =
0.04168 -0.02255 0.00300 -0.00078
AFIX 43
H03R 2 1.059820 0.654869 -0.550774 11.00000 -1.20000
AFIX 0
C03S 1 0.988285 0.593662 -0.345938 11.00000 0.06969 0.07876 =
0.09457 -0.03029 0.00705 -0.00561
AFIX 43
H03S 2 0.974047 0.578499 -0.293889 11.00000 -1.20000
AFIX 0
C03T 1 0.883018 0.687607 0.090659 11.00000 0.04975 0.07571 =
0.05898 0.00584 -0.00514 -0.01101
AFIX 137
H03B 2 0.907818 0.675596 0.031722 11.00000 -1.50000
H03C 2 0.941916 0.699925 0.120552 11.00000 -1.50000
H03D 2 0.826670 0.702644 0.069908 11.00000 -1.50000
AFIX 0
C03U 1 1.049451 0.583643 -0.429485 11.00000 0.06487 0.09784 =
0.12709 -0.06933 0.01213 -0.00548
AFIX 43
H03U 2 1.073821 0.561845 -0.433374 11.00000 -1.20000
AFIX 0
C03V 1 0.923753 0.519477 0.950179 11.00000 0.06597 0.06921 =
0.10851 -0.04842 -0.01078 -0.00321
AFIX 43
H8AA 2 0.929214 0.538793 0.989118 11.00000 -1.20000
AFIX 0
C03W 1 0.405420 0.569412 0.763668 11.00000 0.10814 0.09477 =
0.08941 -0.02106 0.01646 -0.01904
AFIX 137
H03E 2 0.454338 0.557605 0.720231 11.00000 -1.50000
H03F 2 0.338292 0.557574 0.766804 11.00000 -1.50000
H03J 2 0.436230 0.571273 0.831613 11.00000 -1.50000
AFIX 0
C03X 1 0.645187 0.575533 -0.040012 11.00000 0.06492 0.04843 =
0.05303 -0.00134 0.00628 -0.00017
AFIX 43
H03X 2 0.703754 0.561288 -0.046671 11.00000 -1.20000
AFIX 0
C03Y 1 1.378089 0.418679 0.314919 11.00000 0.06504 0.15430 =
0.14025 0.07552 0.03294 0.00769
AFIX 43
H9AA 2 1.403584 0.440392 0.313808 11.00000 -1.20000
AFIX 0
C03Z 1 0.121358 0.587473 0.050535 11.00000 0.06834 0.09599 =
0.10091 -0.04917 -0.00442 -0.00924
AFIX 43
H03Z 2 0.099025 0.565568 0.042536 11.00000 -1.20000
AFIX 0
C040 1 0.504576 0.400560 0.884181 11.00000 0.06195 0.06945 =
0.10472 0.03076 -0.02613 -0.01053
AFIX 43
H040 2 0.522559 0.415842 0.935257 11.00000 -1.20000
AFIX 0
C041 1 0.853948 0.485485 1.308296 11.00000 0.10385 0.07148 =
0.06835 -0.01831 -0.01909 0.03028
AFIX 43
H041 2 0.821907 0.486160 1.243187 11.00000 -1.20000
AFIX 0
C042 1 0.558621 0.507111 0.243158 11.00000 0.13163 0.07048 =
0.06594 0.01355 0.02070 0.00507
AFIX 43
H042 2 0.552913 0.507846 0.314402 11.00000 -1.20000
AFIX 0
C043 1 0.833420 0.511513 1.374823 11.00000 0.09420 0.06589 =
0.09158 -0.03237 -0.01028 0.01450
AFIX 43
H043 2 0.786587 0.528589 1.356105 11.00000 -1.20000
AFIX 0
C044 1 0.180470 0.597065 0.138121 11.00000 0.05257 0.08448 =
0.08782 -0.02175 -0.02540 0.00350
AFIX 43
H044 2 0.195585 0.581327 0.188666 11.00000 -1.20000
AFIX 0
C045 1 1.110031 0.427910 1.011464 11.00000 0.10120 0.08180 =
0.12604 0.01752 -0.03680 -0.03394
AFIX 137
H04L 2 1.043597 0.436864 0.984573 11.00000 -1.50000
H04M 2 1.169485 0.440827 0.986903 11.00000 -1.50000
H04N 2 1.109369 0.428624 1.085290 11.00000 -1.50000
AFIX 0
C046 1 0.288965 0.687608 0.592412 11.00000 0.07231 0.07514 =
0.05974 0.00727 0.00152 0.00477
AFIX 137
H04A 2 0.341890 0.704633 0.581816 11.00000 -1.50000
H04B 2 0.225402 0.697244 0.621465 11.00000 -1.50000
H04C 2 0.270735 0.677393 0.527728 11.00000 -1.50000
AFIX 0
C047 1 1.366747 0.364584 0.238105 11.00000 0.06646 0.20408 =
0.04621 0.01325 -0.01130 -0.03484
AFIX 43
H047 2 1.384892 0.350038 0.185529 11.00000 -1.20000
AFIX 0
C048 1 0.952312 0.485618 1.493923 11.00000 0.14828 0.09478 =
0.06058 -0.02868 -0.03746 0.02170
AFIX 43
H048 2 0.987854 0.485733 1.557429 11.00000 -1.20000
AFIX 0
C049 1 0.253646 0.641838 0.695484 11.00000 0.05803 0.12478 =
0.06617 -0.00370 0.00845 -0.00817
AFIX 23
H04D 2 0.219299 0.631003 0.636962 11.00000 -1.20000
H04E 2 0.198840 0.654423 0.731098 11.00000 -1.20000
AFIX 0
C04A 1 0.415263 0.387700 0.723638 11.00000 0.06964 0.16467 =
0.06961 0.06500 -0.01780 -0.01784
AFIX 43
H04O 2 0.373692 0.394296 0.667113 11.00000 -1.20000
AFIX 0
C04B 1 0.438820 0.410311 0.800332 11.00000 0.08581 0.10311 =
0.11249 0.06021 -0.02414 -0.02413
AFIX 43
H04P 2 0.411533 0.431797 0.796705 11.00000 -1.20000
AFIX 0
C04C 1 0.298690 0.616145 0.766169 11.00000 0.09459 0.14028 =
0.11862 0.07185 0.03589 0.02453
AFIX 23
H04F 2 0.319839 0.626526 0.830713 11.00000 -1.20000
H04G 2 0.243193 0.599878 0.780631 11.00000 -1.20000
AFIX 0
C04D 1 1.074035 0.605727 -0.506173 11.00000 0.05133 0.22661 =
0.07195 -0.06227 0.00372 -0.00755
AFIX 43
H04H 2 1.113219 0.598515 -0.562455 11.00000 -1.20000
AFIX 0
C04E 1 0.833953 0.575055 0.169293 11.00000 0.08814 0.07614 =
0.11005 0.00356 -0.03003 0.00908
AFIX 137
H04I 2 0.777880 0.561640 0.139029 11.00000 -1.50000
H04J 2 0.879063 0.561499 0.212821 11.00000 -1.50000
H04K 2 0.876637 0.584662 0.115869 11.00000 -1.50000
AFIX 0
C04F 1 1.218068 0.381547 0.989678 11.00000 0.10402 0.21710 =
0.30201 -0.18915 -0.10728 0.08672
C04H 1 0.707352 0.428847 0.489241 11.00000 0.22017 0.07356 =
0.32203 0.02720 0.19186 0.02878
AFIX 137
H04Q 2 0.776466 0.437069 0.511772 11.00000 -1.50000
H04R 2 0.655298 0.432569 0.542044 11.00000 -1.50000
H04S 2 0.685125 0.440263 0.427658 11.00000 -1.50000
AFIX 0
HKLF 4
REM 20170523zhangli_a.res in P2(1)
REM R1 = 0.0683 for 8960 Fo > 4sig(Fo) and 0.0999 for all 13676 data
REM 1465 parameters refined using 1 restraints
END
WGHT 0.0829 0.0000
REM Highest difference peak 0.242, deepest hole -0.257, 1-sigma level 0.047
Q1 1 0.4255 0.6423 0.0371 11.00000 0.05 0.24
Q2 1 0.9649 0.6618 0.2550 11.00000 0.05 0.24
Q3 1 1.1972 0.4016 0.9572 11.00000 0.05 0.22
Q4 1 0.2806 0.6013 0.6961 11.00000 0.05 0.21
Q5 1 1.2650 0.4010 1.0394 11.00000 0.05 0.21
Q6 1 0.6143 0.3980 0.4395 11.00000 0.05 0.20
Q7 1 1.2414 0.3801 0.9289 11.00000 0.05 0.19
Q8 1 0.7370 0.4210 0.7985 11.00000 0.05 0.19
Q9 1 0.9378 0.5999 0.2927 11.00000 0.05 0.19
Q10 1 0.6822 0.6528 0.0874 11.00000 0.05 0.19
Q11 1 1.2854 0.3391 1.0059 11.00000 0.05 0.18
Q12 1 0.8623 0.3796 0.4147 11.00000 0.05 0.18
Q13 1 0.8615 0.3995 1.0668 11.00000 0.05 0.18
Q14 1 0.6486 0.4162 0.4144 11.00000 0.05 0.17
Q15 1 0.5573 0.6842 0.1136 11.00000 0.05 0.17
Q16 1 0.9275 0.6385 0.1325 11.00000 0.05 0.17
Q17 1 0.9270 0.6238 0.1824 11.00000 0.05 0.17
Q18 1 0.8280 0.6392 0.3343 11.00000 0.05 0.17
Q19 1 0.6773 0.6823 0.2444 11.00000 0.05 0.17
Q20 1 0.4847 0.4802 0.1008 11.00000 0.05 0.17
REM The information below was added by Olex2.
REM
REM R1 = 0.0683 for 8960 Fo > 4sig(Fo) and 0.0999 for all 17228 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.24, deepest hole -0.26
REM Mean Shift 0, Max Shift 0.000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0999
REM R1_gt = 0.0683
REM wR_ref = 0.1833
REM GOOF = 1.000
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 17228
REM Reflections_gt = 8960
REM Parameters = n/a
REM Hole = -0.26
REM Peak = 0.24
REM Flack = 0.437(17)
;
_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 1.519
_oxdiff_exptl_absorpt_empirical_full_min 0.627