# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022
#######################################################################
#
# 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_etp5a+c4dincdcm-meoh-150k
_database_code_depnum_ccdc_archive 'CCDC 2167174'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record
;
2022-04-18 deposited with the CCDC. 2022-05-31 downloaded from the CCDC.
;
_audit_creation_date 2022-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C55 H70 O10, C6 H8 N2'
_chemical_formula_sum 'C61 H78 N2 O10'
_chemical_formula_weight 999.25
_chemical_melting_point ?
_chemical_oxdiff_formula C61H78O10N2
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 13.2049(4)
_cell_length_b 20.9781(5)
_cell_length_c 21.1995(6)
_cell_angle_alpha 102.061(2)
_cell_angle_beta 90.230(3)
_cell_angle_gamma 92.195(2)
_cell_volume 5738.3(3)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 18433
_cell_measurement_temperature 152(3)
_cell_measurement_theta_max 67.8780
_cell_measurement_theta_min 2.0860
_shelx_estimated_absorpt_T_max 0.955
_shelx_estimated_absorpt_T_min 0.821
_exptl_absorpt_coefficient_mu 0.622
_exptl_absorpt_correction_T_max 0.958
_exptl_absorpt_correction_T_min 0.855
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.157
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 2152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 -1 0.0940
0 5 1 0.0909
5 -2 1 0.1807
-5 4 -1 0.1394
-5 1 -1 0.1445
-4 -5 -2 0.1303
0 0 1 0.0375
0 0 -1 0.0375
5 5 2 0.1241
2 1 -5 0.0733
4 -5 -4 0.1384
0 5 -4 0.0921
-1 5 -3 0.1001
_exptl_crystal_size_max 0.331
_exptl_crystal_size_mid 0.22
_exptl_crystal_size_min 0.075
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0207 -5.0231 -0.9993 -0.0632 -0.2262 -0.3233
-0.0207 5.0231 0.9993 0.0632 0.2262 0.3233
5.0048 -2.0040 1.0917 0.0958 0.4109 -0.4263
-5.0106 4.0128 -1.0932 -0.0995 -0.3238 0.5494
-5.0018 0.9997 -1.0909 -0.0939 -0.4545 0.3647
-3.9772 -5.0271 -2.0720 -0.1514 -0.6263 -0.0839
-0.0060 0.0012 1.0031 0.0725 0.0084 0.0154
0.0060 -0.0012 -1.0031 -0.0725 -0.0084 -0.0154
4.9781 5.0278 2.0894 0.1553 0.7243 0.0202
2.0293 0.9995 -4.9816 -0.3564 0.1976 -0.1428
4.0428 -5.0241 -3.9391 -0.2649 0.1405 -0.6243
0.0095 5.0169 -4.0163 -0.2992 0.1844 0.2463
-0.9975 5.0174 -3.0306 -0.2306 0.0948 0.3254
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0877
_diffrn_reflns_av_unetI/netI 0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 25
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_number 109597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 69.582
_diffrn_reflns_theta_min 2.131
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 152(3)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_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 26.00 104.00 0.50 2.00 -- 40.91 47.00 -11.00 156
2 \w -22.00 56.00 0.50 2.00 -- 40.91 -47.00-160.00 156
3 \w 82.00 157.00 0.50 8.00 -- 96.59 47.00 -11.00 150
4 \w 34.00 111.00 0.50 8.00 -- 96.59 -47.00-160.00 154
5 \w -104.00 -21.00 0.50 2.00 -- -40.91 -63.00-150.00 166
6 \w -50.00 27.00 0.50 2.00 -- -40.91 25.00 30.00 154
7 \w -103.00 -26.00 0.50 2.00 -- -40.91 -47.00-160.00 154
8 \w -77.00 14.00 0.50 2.00 -- -40.91 104.00 60.00 182
9 \w -104.00 -21.00 0.50 2.00 -- -40.91 -63.00 30.00 166
10 \w -55.00 22.00 0.50 2.00 -- -40.91 47.00 -11.00 154
11 \w 16.00 42.00 0.50 2.00 -- 40.91 80.00 80.20 52
12 \w 16.00 42.00 0.50 2.00 -- 40.91 76.00 -13.05 52
13 \w 29.00 105.00 0.50 2.00 -- 40.91 37.00 -60.00 152
14 \w -23.00 53.00 0.50 2.00 -- 40.91 -37.00 60.00 152
15 \w 15.00 42.00 0.50 2.00 -- 40.91 81.00 33.62 54
16 \w 14.00 97.00 0.50 2.00 -- 40.91-138.00 -30.00 166
17 \w 16.00 42.00 0.50 2.00 -- 40.91 79.00 152.41 52
18 \w 15.00 42.00 0.50 2.00 -- 40.91 81.00-114.74 54
19 \w 16.00 42.00 0.50 2.00 -- 40.91 76.00-168.68 52
20 \w 16.00 42.00 0.50 2.00 -- 40.91 76.00 -72.65 52
21 \w 16.00 42.00 0.50 2.00 -- 40.91 80.00 44.67 52
22 \w 25.00 104.00 0.50 2.00 -- 40.91 50.00 150.00 158
23 \w 15.00 42.00 0.50 2.00 -- 40.91 82.00 177.57 54
24 \w 25.00 104.00 0.50 2.00 -- 40.91 50.00 90.00 158
25 \w 14.00 97.00 0.50 2.00 -- 40.91-138.00 -60.00 166
26 \w 83.00 157.00 0.50 8.00 -- 96.59 77.00-120.00 148
27 \w 33.00 126.00 0.50 8.00 -- 96.59-144.00 120.00 186
28 \w 88.00 157.00 0.50 8.00 -- 96.59 25.00 30.00 138
29 \w 27.00 105.00 0.50 8.00 -- 96.59 -96.00 30.00 156
30 \w 33.00 126.00 0.50 8.00 -- 96.59-144.00 60.00 186
31 \w 83.00 157.00 0.50 8.00 -- 96.59 77.00 -60.00 148
32 \w 32.00 109.00 0.50 8.00 -- 96.59-117.00 120.00 154
33 \w 88.00 157.00 0.50 8.00 -- 96.59 25.00 120.00 138
34 \w 33.00 126.00 0.50 8.00 -- 96.59-144.00 -60.00 186
35 \w 33.00 126.00 0.50 8.00 -- 96.59-144.00-120.00 186
36 \w 27.00 105.00 0.50 8.00 -- 96.59 -96.00-150.00 156
37 \w 33.00 115.00 0.50 8.00 -- 96.59 -59.00 30.00 164
38 \w 83.00 157.00 0.50 8.00 -- 96.59 77.00 -90.00 148
39 \w 88.00 157.00 0.50 8.00 -- 96.59 25.00 -60.00 138
40 \w 73.00 157.00 0.50 8.00 -- 96.59 73.00-143.31 168
41 \w 32.00 122.00 0.50 8.00 -- 96.59 -77.00-120.00 180
42 \w 83.00 157.00 0.50 8.00 -- 96.59 17.00 90.00 148
43 \w 81.00 157.00 0.50 8.00 -- 96.59 117.00 -30.00 152
44 \w 67.00 157.00 0.50 8.00 -- 96.59 144.00 -90.00 180
45 \w 33.00 126.00 0.50 8.00 -- 96.59-144.00 30.00 186
46 \w 32.00 109.00 0.50 8.00 -- 96.59-117.00 -90.00 154
47 \w 31.00 106.00 0.50 8.00 -- 96.59 -33.00 0.00 150
48 \w 33.00 115.00 0.50 8.00 -- 96.59 -59.00 120.00 164
49 \w 67.00 157.00 0.50 8.00 -- 96.59 144.00-120.00 180
50 \w 88.00 157.00 0.50 8.00 -- 96.59 25.00-180.00 138
51 \w 31.00 124.00 0.50 8.00 -- 96.59 -86.00 60.00 186
52 \w 32.00 122.00 0.50 8.00 -- 96.59 -77.00 -60.00 180
53 \w 34.00 110.00 0.50 8.00 -- 96.59 -42.00-120.00 152
54 \w 84.00 157.00 0.50 8.00 -- 96.59 96.00-120.00 146
55 \w 84.00 157.00 0.50 8.00 -- 96.59 96.00-180.00 146
56 \w 33.00 126.00 0.50 8.00 -- 96.59-144.00 90.00 186
57 \w -104.00 -21.00 0.50 2.00 -- -40.91 -63.00 0.00 166
58 \w -104.00 -21.00 0.50 2.00 -- -40.91 -63.00 150.00 166
59 \w -97.00 -14.00 0.50 2.00 -- -40.91 138.00 90.00 166
60 \w -104.00 -21.00 0.50 2.00 -- -40.91 -63.00 -90.00 166
61 \w -104.00 -25.00 0.50 2.00 -- -40.91 -50.00 -60.00 158
62 \w -104.00 -21.00 0.50 2.00 -- -40.91 -63.00 90.00 166
63 \w -53.00 23.00 0.50 2.00 -- -40.91 37.00 90.00 152
64 \w -109.00 -32.00 0.50 2.00 -- -40.91 -25.00 30.00 154
65 \w -23.00 53.00 0.50 2.00 -- 40.91 -37.00 120.00 152
66 \w 15.00 42.00 0.50 2.00 -- 40.91 77.00 118.39 54
67 \w 15.00 42.00 0.50 2.00 -- 40.91 81.00 134.28 54
68 \w 16.00 42.00 0.50 2.00 -- 40.91 80.00-139.26 52
69 \w 15.00 42.00 0.50 2.00 -- 40.91 81.00 76.85 54
70 \w 16.00 42.00 0.50 2.00 -- 40.91 78.00 -96.89 52
71 \w 16.00 42.00 0.50 2.00 -- 40.91 79.00 -53.73 52
72 \w 15.00 42.00 0.50 2.00 -- 40.91 82.00 2.26 54
73 \w 16.00 42.00 0.50 2.00 -- 40.91 80.00 -61.64 52
74 \w 75.00 143.00 0.50 8.00 -- 96.59 68.00-180.00 136
75 \w 75.00 157.00 0.50 8.00 -- 96.59 69.00 40.32 164
76 \w 75.00 157.00 0.50 8.00 -- 96.59 68.00 120.00 164
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.0026621000
_diffrn_orient_matrix_UB_12 -0.0017833000
_diffrn_orient_matrix_UB_13 0.0722668000
_diffrn_orient_matrix_UB_21 0.0976591000
_diffrn_orient_matrix_UB_22 0.0436728000
_diffrn_orient_matrix_UB_23 0.0088710000
_diffrn_orient_matrix_UB_31 -0.0639404000
_diffrn_orient_matrix_UB_32 0.0611370000
_diffrn_orient_matrix_UB_33 0.0148911000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\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 15041
_reflns_number_total 21044
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max 0.908
_refine_diff_density_min -0.370
_refine_diff_density_rms 0.104
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.293
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1335
_refine_ls_number_reflns 21044
_refine_ls_number_restraints 40
_refine_ls_R_factor_all 0.1333
_refine_ls_R_factor_gt 0.1103
_refine_ls_restrained_S_all 1.295
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.3212
_refine_ls_wR_factor_ref 0.3433
_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. Restrained distances
C122-N4
1.1 with sigma of 0.02
C121-N4
1.4 with sigma of 0.02
N3-C117
1.1 with sigma of 0.02
C118-N3
1.4 with sigma of 0.02
C120-C119
1.5 with sigma of 0.02
C119-C118
1.5 with sigma of 0.02
C121-C120
1.5 with sigma of 0.02
3. Rigid body (RIGU) restrains
C118, C119, C120, C121
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
C118, N3, C117
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
C122, N4, C121
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Secondary CH2 refined with riding coordinates:
C12(H12A,H12B), C1(H1A,H1B), C45(H45A,H45B), C23(H23A,H23B), C34(H34A,H34B),
C41(H41A,H41B), C54(H54A,H54B), C30(H30A,H30B), C19(H19A,H19B), C10(H10A,H10B),
C8(H8A,H8B), C52(H52A,H52B), C106(H10C,H10D), C84(H84A,H84B), C95(H95A,H95B),
C43(H43A,H43B), C113(H11D,H11E), C21(H21A,H21B), C73(H73A,H73B), C82(H82A,
H82B), C80(H80A,H80B), C69(H69A,H69B), C93(H93A,H93B), C102(H10E,H10F),
C57(H57A,H57B), C62(H62A,H62B), C104(H10G,H10H), C60(H60A,H60B), C91(H91A,
H91B), C115(H11I,H11J), C32(H32A,H32B), C59(H59A,H59B), C71(H71A,H71B),
C58(H58A,H58B), C121(H12C,H12D), C118(H11N,H11O), C119(H11P,H11Q), C120(H12E,
H12F)
4.b Aromatic/amide H refined with riding coordinates:
C28(H28), C3(H3), C17(H17), C39(H39), C47(H47), C14(H14), C6(H6), C50(H50),
C25(H25), C36(H36), C67(H67), C111(H111), C78(H78), C89(H89), C100(H100),
C86(H86), C75(H75), C97(H97), C64(H64), C108(H108)
4.c Idealised Me refined as rotating group:
C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C55(H55A,H55B,H55C), C83(H83A,H83B,
H83C), C81(H81A,H81B,H81C), C94(H94A,H94B,H94C), C22(H22A,H22B,H22C), C53(H53A,
H53B,H53C), C44(H44A,H44B,H44C), C114(H11F,H11G,H11H), C9(H9A,H9B,H9C),
C11(H11A,H11B,H11C), C42(H42A,H42B,H42C), C70(H70A,H70B,H70C), C105(H10I,H10J,
H10K), C103(H10L,H10M,H10N), C33(H33A,H33B,H33C), C72(H72A,H72B,H72C),
C92(H92A,H92B,H92C), C116(H11K,H11L,H11M)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O10 O 0.90418(17) 0.18781(11) 0.40003(12) 0.0561(6) Uani 1 1 d . . . . .
O4 O 0.81962(18) -0.18199(11) 0.31152(12) 0.0583(6) Uani 1 1 d . . . . .
O9 O 0.48901(17) 0.14078(11) 0.39534(12) 0.0557(6) Uani 1 1 d . . . . .
O2 O 0.75418(19) 0.00094(11) 0.49629(12) 0.0602(6) Uani 1 1 d . . . . .
O1 O 0.44879(17) -0.10289(11) 0.32124(12) 0.0567(6) Uani 1 1 d . . . . .
O6 O 0.98839(17) -0.14713(11) 0.10923(12) 0.0582(6) Uani 1 1 d . . . . .
O8 O 1.04448(18) 0.09684(11) 0.17409(12) 0.0604(6) Uani 1 1 d . . . . .
O3 O 0.58118(18) -0.19795(12) 0.09288(12) 0.0594(6) Uani 1 1 d . . . . .
O7 O 0.6730(2) 0.21213(13) 0.19799(12) 0.0662(7) Uani 1 1 d . . . . .
O19 O 1.4146(2) 0.38970(12) 0.05141(13) 0.0693(7) Uani 1 1 d . . . . .
O16 O 1.34987(19) 0.72483(12) 0.34939(13) 0.0658(7) Uani 1 1 d . . . . .
O5 O 0.7308(2) 0.01438(13) 0.01567(13) 0.0694(7) Uani 1 1 d . . . . .
O11 O 1.1584(2) 0.26769(12) 0.16846(13) 0.0720(8) Uani 1 1 d . . . . .
O13 O 0.8875(2) 0.41358(12) 0.27947(14) 0.0713(7) Uani 1 1 d . . . . .
O14 O 1.0969(2) 0.60788(12) 0.45447(14) 0.0730(8) Uani 1 1 d . . . . .
O17 O 1.2989(2) 0.62893(13) 0.09596(14) 0.0743(8) Uani 1 1 d . . . . .
O15 O 0.9879(2) 0.63343(14) 0.22479(15) 0.0763(8) Uani 1 1 d . . . . .
O12 O 1.1902(3) 0.37032(15) 0.43149(14) 0.0825(8) Uani 1 1 d . . . . .
O18 O 1.6097(2) 0.55790(14) 0.24007(15) 0.0810(8) Uani 1 1 d . . . . .
C46 C 0.7444(2) 0.19795(13) 0.35417(15) 0.0460(7) Uani 1 1 d . . . . .
O20 O 1.4987(3) 0.34974(19) 0.29552(17) 0.0942(10) Uani 1 1 d . . . . .
C5 C 0.6047(2) -0.11444(13) 0.37051(15) 0.0459(7) Uani 1 1 d . . . . .
C49 C 0.6494(2) 0.12764(13) 0.43835(14) 0.0456(7) Uani 1 1 d . . . . .
N2 N 0.9373(3) -0.01384(15) 0.29122(17) 0.0690(9) Uani 1 1 d . . . . .
C2 C 0.5996(2) 0.01380(13) 0.44462(15) 0.0467(7) Uani 1 1 d . . . . .
C48 C 0.5921(2) 0.15231(14) 0.39394(15) 0.0474(7) Uani 1 1 d . . . . .
C35 C 0.8887(3) 0.11392(14) 0.12757(16) 0.0492(8) Uani 1 1 d . . . . .
C13 C 0.6573(2) -0.18577(13) 0.26373(16) 0.0463(7) Uani 1 1 d . . . . .
C7 C 0.6787(2) -0.02606(14) 0.45239(15) 0.0469(7) Uani 1 1 d . . . . .
C15 C 0.6381(2) -0.19403(14) 0.14831(16) 0.0493(8) Uani 1 1 d . . . . .
C16 C 0.7439(3) -0.19477(14) 0.14077(16) 0.0520(8) Uani 1 1 d . . . . .
C38 C 0.8270(2) 0.19221(13) 0.24466(15) 0.0466(7) Uani 1 1 d . . . . .
C4 C 0.5234(2) -0.07550(14) 0.36413(15) 0.0467(7) Uani 1 1 d . . . . .
C24 C 0.8283(3) -0.12903(15) 0.06810(15) 0.0523(8) Uani 1 1 d . . . . .
C40 C 0.9518(2) 0.12493(14) 0.18199(16) 0.0487(7) Uani 1 1 d . . . . .
C29 C 0.9258(3) -0.10467(15) 0.08804(15) 0.0505(8) Uani 1 1 d . . . . .
C28 C 0.9545(2) -0.04041(15) 0.08566(15) 0.0496(8) Uani 1 1 d . . . . .
H28 H 1.020373 -0.023909 0.100209 0.060 Uiso 1 1 calc R U . . .
C37 C 0.7639(3) 0.18155(15) 0.19020(16) 0.0526(8) Uani 1 1 d . . . . .
C27 C 0.8892(3) -0.00012(15) 0.06261(15) 0.0498(8) Uani 1 1 d . . . . .
C3 C 0.5224(2) -0.01182(14) 0.40165(15) 0.0470(7) Uani 1 1 d . . . . .
H3 H 0.466827 0.014422 0.397289 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8041(3) -0.19112(14) 0.19571(16) 0.0521(8) Uani 1 1 d . . . . .
H17 H 0.875698 -0.191931 0.191414 0.063 Uiso 1 1 calc R U . . .
C51 C 0.7998(2) 0.17494(14) 0.39925(15) 0.0461(7) Uani 1 1 d . . . . .
C39 C 0.9210(2) 0.16427(14) 0.23981(16) 0.0483(7) Uani 1 1 d . . . . .
H39 H 0.965072 0.171964 0.276357 0.058 Uiso 1 1 calc R U . . .
N1 N 0.5568(3) 0.01574(17) 0.21299(18) 0.0762(9) Uani 1 1 d . . . . .
C18 C 0.7628(2) -0.18637(14) 0.25615(16) 0.0499(8) Uani 1 1 d . . . . .
C12 C 0.6095(2) -0.18316(14) 0.32975(16) 0.0480(7) Uani 1 1 d . . . . .
H12A H 0.539974 -0.202909 0.323444 0.058 Uiso 1 1 calc R U . . .
H12B H 0.649172 -0.209814 0.353586 0.058 Uiso 1 1 calc R U . . .
C47 C 0.6399(3) 0.18669(14) 0.35186(16) 0.0490(7) Uani 1 1 d . . . . .
H47 H 0.600491 0.202552 0.321292 0.059 Uiso 1 1 calc R U . . .
C26 C 0.7934(3) -0.02615(16) 0.03990(16) 0.0545(8) Uani 1 1 d . . . . .
C14 C 0.5978(3) -0.18964(14) 0.20942(16) 0.0508(8) Uani 1 1 d . . . . .
H14 H 0.526283 -0.189289 0.213953 0.061 Uiso 1 1 calc R U . . .
C107 C 1.5097(3) 0.41844(16) 0.14835(19) 0.0609(9) Uani 1 1 d . . . . .
C6 C 0.6807(2) -0.08981(14) 0.41517(15) 0.0475(7) Uani 1 1 d . . . . .
H6 H 0.735134 -0.116518 0.420730 0.057 Uiso 1 1 calc R U . . .
C1 C 0.5998(2) 0.08457(13) 0.48024(15) 0.0462(7) Uani 1 1 d . . . . .
H1A H 0.637724 0.089934 0.521516 0.055 Uiso 1 1 calc R U . . .
H1B H 0.529373 0.097643 0.490016 0.055 Uiso 1 1 calc R U . . .
C50 C 0.7533(2) 0.13985(13) 0.44121(15) 0.0460(7) Uani 1 1 d . . . . .
H50 H 0.793069 0.124317 0.471825 0.055 Uiso 1 1 calc R U . . .
C88 C 1.2522(3) 0.69687(15) 0.2531(2) 0.0592(9) Uani 1 1 d . . . . .
C25 C 0.7646(3) -0.08988(16) 0.04351(16) 0.0536(8) Uani 1 1 d . . . . .
H25 H 0.699089 -0.106698 0.028505 0.064 Uiso 1 1 calc R U . . .
C45 C 0.7954(3) 0.23535(13) 0.30735(15) 0.0504(8) Uani 1 1 d . . . . .
H45A H 0.748017 0.267508 0.297519 0.060 Uiso 1 1 calc R U . . .
H45B H 0.856053 0.259841 0.328790 0.060 Uiso 1 1 calc R U . . .
C112 C 1.4347(3) 0.37803(16) 0.11190(19) 0.0635(10) Uani 1 1 d . . . . .
C85 C 1.0812(3) 0.66566(15) 0.32103(19) 0.0602(9) Uani 1 1 d . . . . .
C63 C 1.2582(3) 0.29341(16) 0.26401(19) 0.0625(10) Uani 1 1 d . . . . .
C74 C 0.9944(3) 0.44499(15) 0.37035(18) 0.0580(9) Uani 1 1 d . . . . .
C77 C 0.9892(3) 0.57732(16) 0.3633(2) 0.0602(9) Uani 1 1 d . . . . .
C79 C 0.9385(3) 0.46330(17) 0.32284(19) 0.0608(9) Uani 1 1 d . . . . .
C23 C 0.7923(3) -0.19630(15) 0.07572(17) 0.0557(8) Uani 1 1 d . . . . .
H23A H 0.850610 -0.225171 0.070992 0.067 Uiso 1 1 calc R U . . .
H23B H 0.742474 -0.214746 0.041087 0.067 Uiso 1 1 calc R U . . .
C36 C 0.7952(3) 0.14259(15) 0.13248(16) 0.0520(8) Uani 1 1 d . . . . .
H36 H 0.751493 0.135506 0.095743 0.062 Uiso 1 1 calc R U . . .
C34 C 0.9198(3) 0.07017(15) 0.06476(16) 0.0528(8) Uani 1 1 d . . . . .
H34A H 0.887504 0.084507 0.028123 0.063 Uiso 1 1 calc R U . . .
H34B H 0.994157 0.074317 0.060116 0.063 Uiso 1 1 calc R U . . .
C98 C 1.5347(3) 0.57822(17) 0.2051(2) 0.0633(10) Uani 1 1 d . . . . .
C66 C 1.0915(3) 0.34384(15) 0.33641(18) 0.0595(9) Uani 1 1 d . . . . .
C99 C 1.5083(3) 0.53677(16) 0.1458(2) 0.0626(10) Uani 1 1 d . . . . .
C87 C 1.2573(3) 0.70384(15) 0.31973(19) 0.0589(9) Uani 1 1 d . . . . .
C67 C 1.0803(3) 0.31847(15) 0.27071(17) 0.0612(9) Uani 1 1 d . . . . .
H67 H 1.016056 0.318338 0.250332 0.073 Uiso 1 1 calc R U . . .
C90 C 1.0760(3) 0.65751(16) 0.2545(2) 0.0602(9) Uani 1 1 d . . . . .
C76 C 1.0447(3) 0.55851(16) 0.41151(19) 0.0615(10) Uani 1 1 d . . . . .
C96 C 1.4034(3) 0.65122(15) 0.18952(18) 0.0590(9) Uani 1 1 d . . . . .
C109 C 1.4796(3) 0.35991(19) 0.2354(2) 0.0701(10) Uani 1 1 d . . . . .
C101 C 1.3779(3) 0.61025(18) 0.13044(19) 0.0637(10) Uani 1 1 d . . . . .
C110 C 1.4056(3) 0.32018(17) 0.1980(2) 0.0685(10) Uani 1 1 d . . . . .
C41 C 1.1169(3) 0.11173(18) 0.2257(2) 0.0665(10) Uani 1 1 d . . . . .
H41A H 1.091693 0.095231 0.263477 0.080 Uiso 1 1 calc R U . . .
H41B H 1.129701 0.159493 0.238863 0.080 Uiso 1 1 calc R U . . .
C54 C 0.4265(3) 0.17219(18) 0.3573(2) 0.0626(9) Uani 1 1 d . . . . .
H54A H 0.438062 0.155273 0.310754 0.075 Uiso 1 1 calc R U . . .
H54B H 0.441379 0.219869 0.367215 0.075 Uiso 1 1 calc R U . . .
C65 C 1.1843(3) 0.34410(17) 0.36596(19) 0.0662(10) Uani 1 1 d . . . . .
C30 C 1.0935(3) -0.12946(18) 0.11654(19) 0.0598(9) Uani 1 1 d . . . . .
H30A H 1.105107 -0.092202 0.153409 0.072 Uiso 1 1 calc R U . . .
H30B H 1.119650 -0.116785 0.077031 0.072 Uiso 1 1 calc R U . . .
C111 C 1.3831(3) 0.32857(16) 0.1369(2) 0.0646(10) Uani 1 1 d . . . . .
H111 H 1.332835 0.301076 0.111460 0.077 Uiso 1 1 calc R U . . .
C78 C 0.9363(3) 0.52991(17) 0.31894(19) 0.0616(9) Uani 1 1 d . . . . .
H78 H 0.898109 0.542079 0.285558 0.074 Uiso 1 1 calc R U . . .
C68 C 1.1634(3) 0.29306(16) 0.23434(19) 0.0663(10) Uani 1 1 d . . . . .
C89 C 1.1625(3) 0.67460(16) 0.2208(2) 0.0626(9) Uani 1 1 d . . . . .
H89 H 1.158415 0.670647 0.175347 0.075 Uiso 1 1 calc R U . . .
C19 C 0.9260(3) -0.19081(16) 0.30518(18) 0.0575(8) Uani 1 1 d . . . . .
H19A H 0.956714 -0.159689 0.280802 0.069 Uiso 1 1 calc R U . . .
H19B H 0.938784 -0.235686 0.281639 0.069 Uiso 1 1 calc R U . . .
C100 C 1.4308(3) 0.55268(17) 0.10952(19) 0.0650(10) Uani 1 1 d . . . . .
H100 H 1.412459 0.524469 0.069620 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3565(3) -0.06914(18) 0.32277(19) 0.0613(9) Uani 1 1 d . . . . .
H10A H 0.369153 -0.026459 0.310680 0.074 Uiso 1 1 calc R U . . .
H10B H 0.327832 -0.061420 0.366667 0.074 Uiso 1 1 calc R U . . .
C86 C 1.1723(3) 0.68930(15) 0.3533(2) 0.0603(9) Uani 1 1 d . . . . .
H86 H 1.175917 0.695488 0.398938 0.072 Uiso 1 1 calc R U . . .
C8 C 0.8263(3) -0.0395(2) 0.5131(2) 0.0713(11) Uani 1 1 d . . . . .
H8A H 0.867483 -0.057626 0.475159 0.086 Uiso 1 1 calc R U . . .
H8B H 0.792472 -0.076182 0.528592 0.086 Uiso 1 1 calc R U . . .
C75 C 1.0476(3) 0.49311(16) 0.41586(18) 0.0621(9) Uani 1 1 d . . . . .
H75 H 1.085429 0.481154 0.449497 0.074 Uiso 1 1 calc R U . . .
C52 C 0.9602(3) 0.1818(2) 0.4550(2) 0.0665(10) Uani 1 1 d . . . . .
H52A H 0.960718 0.135475 0.458587 0.080 Uiso 1 1 calc R U . . .
H52B H 0.929667 0.207232 0.494447 0.080 Uiso 1 1 calc R U . . .
C106 C 1.5616(3) 0.47311(16) 0.1230(2) 0.0678(10) Uani 1 1 d . . . . .
H10C H 1.561182 0.461933 0.075224 0.081 Uiso 1 1 calc R U . . .
H10D H 1.633025 0.478571 0.138084 0.081 Uiso 1 1 calc R U . . .
C97 C 1.4808(3) 0.63480(16) 0.2258(2) 0.0633(10) Uani 1 1 d . . . . .
H97 H 1.498115 0.662627 0.266077 0.076 Uiso 1 1 calc R U . . .
C84 C 0.9905(3) 0.64815(17) 0.3588(2) 0.0628(9) Uani 1 1 d . . . . .
H84A H 0.992982 0.675876 0.402787 0.075 Uiso 1 1 calc R U . . .
H84B H 0.927312 0.656948 0.337381 0.075 Uiso 1 1 calc R U . . .
C95 C 1.3436(3) 0.71161(17) 0.21498(19) 0.0625(9) Uani 1 1 d . . . . .
H95A H 1.388459 0.744883 0.242879 0.075 Uiso 1 1 calc R U . . .
H95B H 1.320903 0.730063 0.178231 0.075 Uiso 1 1 calc R U . . .
C64 C 1.2674(3) 0.31830(17) 0.3294(2) 0.0693(10) Uani 1 1 d . . . . .
H64 H 1.331231 0.318026 0.350163 0.083 Uiso 1 1 calc R U . . .
C43 C 0.6109(3) 0.21215(19) 0.1423(2) 0.0682(10) Uani 1 1 d . . . . .
H43A H 0.654877 0.213224 0.104753 0.082 Uiso 1 1 calc R U . . .
H43B H 0.570782 0.251877 0.150053 0.082 Uiso 1 1 calc R U . . .
C113 C 1.3407(3) 0.34835(18) 0.0113(2) 0.0694(10) Uani 1 1 d . . . . .
H11D H 1.272452 0.354939 0.030210 0.083 Uiso 1 1 calc R U . . .
H11E H 1.356786 0.301989 0.007352 0.083 Uiso 1 1 calc R U . . .
C21 C 0.4761(3) -0.2131(2) 0.0960(2) 0.0694(10) Uani 1 1 d . . . . .
H21A H 0.441771 -0.175451 0.121899 0.083 Uiso 1 1 calc R U . . .
H21B H 0.465322 -0.250848 0.116915 0.083 Uiso 1 1 calc R U . . .
C108 C 1.5317(3) 0.4082(2) 0.2091(2) 0.0731(11) Uani 1 1 d . . . . .
H108 H 1.583728 0.434474 0.234132 0.088 Uiso 1 1 calc R U . . .
C73 C 1.0022(3) 0.37386(16) 0.37434(18) 0.0610(9) Uani 1 1 d . . . . .
H73A H 1.009979 0.370693 0.420037 0.073 Uiso 1 1 calc R U . . .
H73B H 0.939002 0.349362 0.357100 0.073 Uiso 1 1 calc R U . . .
C82 C 1.1643(3) 0.59039(19) 0.4997(2) 0.0740(11) Uani 1 1 d . . . . .
H82A H 1.218395 0.563434 0.477168 0.089 Uiso 1 1 calc R U . . .
H82B H 1.127351 0.565173 0.527588 0.089 Uiso 1 1 calc R U . . .
C20 C 0.9712(3) -0.1791(2) 0.3714(2) 0.0707(11) Uani 1 1 d . . . . .
H20A H 1.043951 -0.186727 0.368490 0.106 Uiso 1 1 calc R U . . .
H20B H 0.938419 -0.209036 0.395631 0.106 Uiso 1 1 calc R U . . .
H20C H 0.960867 -0.134003 0.393532 0.106 Uiso 1 1 calc R U . . .
C80 C 0.8363(3) 0.4289(2) 0.2261(2) 0.0739(11) Uani 1 1 d . . . . .
H80A H 0.883627 0.451471 0.201132 0.089 Uiso 1 1 calc R U . . .
H80B H 0.780162 0.458055 0.241171 0.089 Uiso 1 1 calc R U . . .
C69 C 1.0614(4) 0.2687(2) 0.1375(2) 0.0755(12) Uani 1 1 d . . . . .
H69A H 1.041209 0.314238 0.140714 0.091 Uiso 1 1 calc R U . . .
H69B H 1.008930 0.245473 0.158414 0.091 Uiso 1 1 calc R U . . .
C93 C 1.3585(3) 0.7269(2) 0.4172(2) 0.0749(11) Uani 1 1 d . . . . .
H93A H 1.339285 0.683597 0.426147 0.090 Uiso 1 1 calc R U . . .
H93B H 1.311989 0.759099 0.441078 0.090 Uiso 1 1 calc R U . . .
C102 C 1.2751(4) 0.5921(3) 0.0340(2) 0.0908(14) Uani 1 1 d . . . . .
H10E H 1.257130 0.546514 0.036591 0.109 Uiso 1 1 calc R U . . .
H10F H 1.334801 0.591923 0.005900 0.109 Uiso 1 1 calc R U . . .
C57 C 0.6460(3) -0.0108(3) 0.1843(3) 0.0856(13) Uani 1 1 d . . . . .
H57A H 0.654161 0.003795 0.143070 0.103 Uiso 1 1 calc R U . . .
H57B H 0.634968 -0.058816 0.173415 0.103 Uiso 1 1 calc R U . . .
C31 C 1.1461(3) -0.1888(2) 0.1284(3) 0.0807(12) Uani 1 1 d . . . . .
H31A H 1.124994 -0.226913 0.095192 0.121 Uiso 1 1 calc R U . . .
H31B H 1.127616 -0.196496 0.171010 0.121 Uiso 1 1 calc R U . . .
H31C H 1.219615 -0.181253 0.126801 0.121 Uiso 1 1 calc R U . . .
C62 C 1.3493(4) 0.26696(18) 0.2249(2) 0.0751(12) Uani 1 1 d . . . . .
H62A H 1.326371 0.231202 0.188839 0.090 Uiso 1 1 calc R U . . .
H62B H 1.395987 0.248764 0.252631 0.090 Uiso 1 1 calc R U . . .
C55 C 0.3185(3) 0.1571(2) 0.3743(3) 0.0835(13) Uani 1 1 d . . . . .
H55A H 0.272138 0.179732 0.351049 0.125 Uiso 1 1 calc R U . . .
H55B H 0.309410 0.171894 0.420852 0.125 Uiso 1 1 calc R U . . .
H55C H 0.303935 0.109979 0.362064 0.125 Uiso 1 1 calc R U . . .
C83 C 1.2094(4) 0.6540(2) 0.5399(2) 0.0836(13) Uani 1 1 d . . . . .
H83A H 1.255317 0.674705 0.513216 0.125 Uiso 1 1 calc R U . . .
H83B H 1.247099 0.644914 0.576699 0.125 Uiso 1 1 calc R U . . .
H83C H 1.154783 0.683402 0.555557 0.125 Uiso 1 1 calc R U . . .
C81 C 0.7951(4) 0.3655(2) 0.1844(2) 0.0839(13) Uani 1 1 d . . . . .
H81A H 0.758659 0.374759 0.147116 0.126 Uiso 1 1 calc R U . . .
H81B H 0.748628 0.343496 0.209615 0.126 Uiso 1 1 calc R U . . .
H81C H 0.851307 0.337263 0.169328 0.126 Uiso 1 1 calc R U . . .
C104 C 1.6478(4) 0.5982(2) 0.2982(3) 0.0874(14) Uani 1 1 d . . . . .
H10G H 1.686509 0.571458 0.322499 0.105 Uiso 1 1 calc R U . . .
H10H H 1.590382 0.616158 0.325171 0.105 Uiso 1 1 calc R U . . .
C94 C 1.4657(3) 0.7457(2) 0.4392(2) 0.0780(12) Uani 1 1 d . . . . .
H94A H 1.511102 0.712899 0.416574 0.117 Uiso 1 1 calc R U . . .
H94B H 1.471271 0.748183 0.485814 0.117 Uiso 1 1 calc R U . . .
H94C H 1.484604 0.788301 0.429735 0.117 Uiso 1 1 calc R U . . .
C22 C 0.4335(3) -0.2291(3) 0.0290(2) 0.0852(13) Uani 1 1 d . . . . .
H22A H 0.468630 -0.266008 0.003584 0.128 Uiso 1 1 calc R U . . .
H22B H 0.442699 -0.191151 0.009175 0.128 Uiso 1 1 calc R U . . .
H22C H 0.361017 -0.240745 0.030373 0.128 Uiso 1 1 calc R U . . .
C60 C 0.8494(4) 0.0130(3) 0.3210(3) 0.0967(15) Uani 1 1 d . . . . .
H60A H 0.862235 0.060757 0.333789 0.116 Uiso 1 1 calc R U . . .
H60B H 0.840802 -0.003366 0.361328 0.116 Uiso 1 1 calc R U . . .
C53 C 1.0666(3) 0.2075(3) 0.4471(3) 0.0899(14) Uani 1 1 d . . . . .
H53A H 1.097968 0.179670 0.410026 0.135 Uiso 1 1 calc R U . . .
H53B H 1.106505 0.207475 0.486209 0.135 Uiso 1 1 calc R U . . .
H53C H 1.064558 0.252152 0.440058 0.135 Uiso 1 1 calc R U . . .
C91 C 0.9796(4) 0.6217(3) 0.1559(3) 0.0959(15) Uani 1 1 d . . . . .
H91A H 0.992254 0.663218 0.141569 0.115 Uiso 1 1 calc R U . . .
H91B H 1.032094 0.591265 0.136753 0.115 Uiso 1 1 calc R U . . .
C44 C 0.5411(4) 0.1535(2) 0.1273(2) 0.0818(12) Uani 1 1 d . . . . .
H44A H 0.496819 0.156390 0.090901 0.123 Uiso 1 1 calc R U . . .
H44B H 0.499829 0.151167 0.165120 0.123 Uiso 1 1 calc R U . . .
H44C H 0.580765 0.114245 0.116019 0.123 Uiso 1 1 calc R U . . .
C114 C 1.3433(4) 0.3663(2) -0.0538(2) 0.0925(14) Uani 1 1 d . . . . .
H11F H 1.296290 0.337051 -0.083372 0.139 Uiso 1 1 calc R U . . .
H11G H 1.412142 0.361959 -0.070896 0.139 Uiso 1 1 calc R U . . .
H11H H 1.323209 0.411426 -0.049654 0.139 Uiso 1 1 calc R U . . .
C61 C 1.0097(4) -0.0352(2) 0.2670(3) 0.0900(14) Uani 1 1 d . . . . .
C9 C 0.8934(4) 0.0008(3) 0.5660(3) 0.0971(17) Uani 1 1 d . . . . .
H9A H 0.928104 0.036226 0.549846 0.146 Uiso 1 1 calc R U . . .
H9B H 0.943745 -0.026978 0.579420 0.146 Uiso 1 1 calc R U . . .
H9C H 0.851770 0.019327 0.603018 0.146 Uiso 1 1 calc R U . . .
C11 C 0.2842(3) -0.1112(2) 0.2755(3) 0.0927(16) Uani 1 1 d . . . . .
H11A H 0.313978 -0.119210 0.232397 0.139 Uiso 1 1 calc R U . . .
H11B H 0.220425 -0.088976 0.274615 0.139 Uiso 1 1 calc R U . . .
H11C H 0.271020 -0.152857 0.288516 0.139 Uiso 1 1 calc R U . . .
C42 C 1.2119(3) 0.0790(3) 0.2011(3) 0.1041(18) Uani 1 1 d . . . . .
H42A H 1.236171 0.095966 0.163960 0.156 Uiso 1 1 calc R U . . .
H42B H 1.197978 0.031825 0.187994 0.156 Uiso 1 1 calc R U . . .
H42C H 1.263927 0.087696 0.235290 0.156 Uiso 1 1 calc R U . . .
C70 C 1.0722(4) 0.2355(3) 0.0684(2) 0.1045(18) Uani 1 1 d . . . . .
H70A H 1.007627 0.235871 0.045545 0.157 Uiso 1 1 calc R U . . .
H70B H 1.091077 0.190372 0.065925 0.157 Uiso 1 1 calc R U . . .
H70C H 1.124917 0.258648 0.048499 0.157 Uiso 1 1 calc R U . . .
C115 C 1.5709(5) 0.3949(4) 0.3379(3) 0.125(2) Uani 1 1 d . . . . .
H11I H 1.640950 0.386803 0.322731 0.150 Uiso 1 1 calc R U . . .
H11J H 1.556087 0.440579 0.336730 0.150 Uiso 1 1 calc R U . . .
C32 C 0.6550(5) -0.0118(3) -0.0276(3) 0.117(2) Uani 1 1 d . . . . .
H32A H 0.598757 -0.029662 -0.004886 0.141 Uiso 1 1 calc R U . . .
H32B H 0.681166 -0.047834 -0.060500 0.141 Uiso 1 1 calc R U . . .
C59 C 0.7501(5) 0.0015(3) 0.2853(3) 0.127(2) Uani 1 1 d . . . . .
H59A H 0.722442 -0.042069 0.288971 0.152 Uiso 1 1 calc R U . . .
H59B H 0.702959 0.033935 0.308002 0.152 Uiso 1 1 calc R U . . .
C71 C 1.2818(5) 0.3739(4) 0.4647(3) 0.118(2) Uani 1 1 d . . . . .
H71A H 1.332315 0.400909 0.446394 0.141 Uiso 1 1 calc R U . . .
H71B H 1.308165 0.329735 0.460795 0.141 Uiso 1 1 calc R U . . .
C56 C 0.4854(4) 0.0380(3) 0.2367(3) 0.1025(17) Uani 1 1 d . . . . .
C105 C 1.7142(4) 0.6524(2) 0.2859(4) 0.115(2) Uani 1 1 d . . . . .
H10I H 1.771127 0.634780 0.259199 0.173 Uiso 1 1 calc R U . . .
H10J H 1.740099 0.678504 0.327063 0.173 Uiso 1 1 calc R U . . .
H10K H 1.675418 0.679967 0.263416 0.173 Uiso 1 1 calc R U . . .
C58 C 0.7478(5) 0.0042(4) 0.2218(3) 0.132(3) Uani 1 1 d . . . . .
H58A H 0.797439 -0.026607 0.199381 0.158 Uiso 1 1 calc R U . . .
H58B H 0.772148 0.048553 0.218274 0.158 Uiso 1 1 calc R U . . .
C103 C 1.1891(5) 0.6206(4) 0.0064(3) 0.115(2) Uani 1 1 d . . . . .
H10L H 1.166535 0.591392 -0.033992 0.173 Uiso 1 1 calc R U . . .
H10M H 1.210545 0.663124 -0.002291 0.173 Uiso 1 1 calc R U . . .
H10N H 1.133138 0.626037 0.037010 0.173 Uiso 1 1 calc R U . . .
C33 C 0.6173(5) 0.0397(3) -0.0593(3) 0.129(3) Uani 1 1 d . . . . .
H33A H 0.670320 0.052749 -0.086778 0.194 Uiso 1 1 calc R U . . .
H33B H 0.599362 0.077592 -0.026302 0.194 Uiso 1 1 calc R U . . .
H33C H 0.557245 0.022712 -0.085728 0.194 Uiso 1 1 calc R U . . .
C72 C 1.2637(6) 0.4047(5) 0.5359(3) 0.162(4) Uani 1 1 d . . . . .
H72A H 1.223653 0.443531 0.538701 0.243 Uiso 1 1 calc R U . . .
H72B H 1.328985 0.417057 0.558049 0.243 Uiso 1 1 calc R U . . .
H72C H 1.226876 0.373062 0.556282 0.243 Uiso 1 1 calc R U . . .
C92 C 0.8850(6) 0.5955(6) 0.1337(4) 0.175(4) Uani 1 1 d . . . . .
H92A H 0.889162 0.574078 0.088084 0.262 Uiso 1 1 calc R U . . .
H92B H 0.836574 0.630358 0.138534 0.262 Uiso 1 1 calc R U . . .
H92C H 0.862306 0.563385 0.158782 0.262 Uiso 1 1 calc R U . . .
C116 C 1.5613(7) 0.3847(6) 0.4034(4) 0.177(4) Uani 1 1 d . . . . .
H11K H 1.580172 0.340232 0.404700 0.266 Uiso 1 1 calc R U . . .
H11L H 1.491002 0.390755 0.417344 0.266 Uiso 1 1 calc R U . . .
H11M H 1.606202 0.416103 0.432302 0.266 Uiso 1 1 calc R U . . .
N4 N 1.1162(6) 0.4532(3) 0.1226(5) 0.175(3) Uani 1 1 d D . . . .
C117 C 1.4307(10) 0.5595(7) 0.4080(7) 0.208(5) Uani 1 1 d D . . . .
N3 N 1.3764(6) 0.5339(4) 0.3701(5) 0.169(3) Uani 1 1 d D . . . .
C121 C 1.1946(10) 0.4818(8) 0.1643(7) 0.268(8) Uani 1 1 d D . . . .
H12C H 1.197171 0.528871 0.163566 0.322 Uiso 1 1 calc R U . . .
H12D H 1.258199 0.464077 0.144582 0.322 Uiso 1 1 calc R U . . .
C118 C 1.3004(13) 0.4974(9) 0.3318(8) 0.319(11) Uani 1 1 d D . . . .
H11N H 1.236478 0.502985 0.356251 0.383 Uiso 1 1 calc R U . . .
H11O H 1.316751 0.450881 0.325612 0.383 Uiso 1 1 calc R U . . .
C122 C 1.0664(11) 0.4295(7) 0.0796(8) 0.242(6) Uani 1 1 d D . . . .
C119 C 1.2822(8) 0.5108(4) 0.2714(6) 0.196(4) Uani 1 1 d D . . . .
H11P H 1.345578 0.502624 0.246699 0.236 Uiso 1 1 calc R U . . .
H11Q H 1.271641 0.558193 0.278039 0.236 Uiso 1 1 calc R U . . .
C120 C 1.1994(8) 0.4777(4) 0.2292(6) 0.199(4) Uani 1 1 d D . . . .
H12E H 1.200246 0.430801 0.230389 0.239 Uiso 1 1 calc R U . . .
H12F H 1.135192 0.494068 0.249074 0.239 Uiso 1 1 calc R U . . .
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
O10 0.0538(13) 0.0501(13) 0.0616(14) 0.0056(10) 0.0191(11) -0.0021(10)
O4 0.0537(14) 0.0517(13) 0.0628(15) -0.0045(11) 0.0136(11) 0.0055(10)
O9 0.0541(14) 0.0433(12) 0.0697(15) 0.0114(11) 0.0186(11) 0.0043(10)
O2 0.0652(15) 0.0395(12) 0.0687(15) -0.0050(10) 0.0027(12) 0.0025(10)
O1 0.0516(13) 0.0415(12) 0.0691(15) -0.0073(10) 0.0113(11) 0.0064(9)
O6 0.0516(13) 0.0431(12) 0.0762(16) 0.0035(11) 0.0156(11) 0.0020(10)
O8 0.0540(14) 0.0512(13) 0.0697(15) -0.0028(11) 0.0228(11) 0.0069(10)
O3 0.0560(14) 0.0596(14) 0.0581(14) 0.0027(11) 0.0145(11) -0.0047(10)
O7 0.0749(17) 0.0620(15) 0.0572(14) -0.0021(11) 0.0174(12) 0.0259(12)
O19 0.0849(18) 0.0418(13) 0.0730(17) -0.0037(11) 0.0151(13) -0.0170(12)
O16 0.0611(15) 0.0543(14) 0.0718(16) -0.0083(12) 0.0210(12) -0.0107(11)
O5 0.0759(18) 0.0546(15) 0.0715(17) -0.0029(12) -0.0015(13) 0.0131(12)
O11 0.094(2) 0.0502(14) 0.0627(16) -0.0079(11) 0.0292(14) 0.0010(13)
O13 0.0770(18) 0.0475(14) 0.0815(18) -0.0026(13) 0.0040(14) -0.0081(12)
O14 0.093(2) 0.0373(13) 0.0792(18) -0.0062(12) 0.0125(15) -0.0124(12)
O17 0.087(2) 0.0605(16) 0.0697(17) -0.0002(13) 0.0178(14) 0.0093(14)
O15 0.0729(19) 0.0693(17) 0.085(2) 0.0108(14) 0.0162(14) 0.0071(14)
O12 0.097(2) 0.0743(19) 0.0659(17) -0.0102(14) 0.0096(16) 0.0076(15)
O18 0.0773(19) 0.0601(16) 0.091(2) -0.0185(14) 0.0053(15) 0.0115(14)
C46 0.0604(19) 0.0223(13) 0.0493(17) -0.0064(11) 0.0231(14) -0.0008(12)
O20 0.085(2) 0.109(3) 0.090(2) 0.022(2) 0.0081(17) 0.0179(18)
C5 0.0502(17) 0.0291(14) 0.0546(18) 0.0003(12) 0.0212(13) -0.0007(12)
C49 0.0611(19) 0.0239(13) 0.0468(16) -0.0049(11) 0.0205(14) 0.0038(12)
N2 0.087(2) 0.0455(16) 0.071(2) 0.0030(14) 0.0145(17) 0.0055(15)
C2 0.0563(18) 0.0283(14) 0.0523(17) 0.0012(12) 0.0244(14) -0.0021(12)
C48 0.0548(18) 0.0288(14) 0.0530(17) -0.0043(12) 0.0193(14) -0.0002(12)
C35 0.0610(19) 0.0304(15) 0.0531(18) 0.0016(13) 0.0228(15) 0.0011(13)
C13 0.0500(17) 0.0239(13) 0.0597(19) -0.0037(12) 0.0184(14) 0.0010(11)
C7 0.0546(18) 0.0321(15) 0.0505(17) 0.0007(12) 0.0154(13) -0.0012(12)
C15 0.0529(18) 0.0292(14) 0.0602(19) -0.0032(13) 0.0123(15) -0.0021(12)
C16 0.0565(19) 0.0303(15) 0.060(2) -0.0113(13) 0.0188(15) -0.0021(12)
C38 0.0620(19) 0.0255(13) 0.0495(17) 0.0021(12) 0.0178(14) -0.0029(12)
C4 0.0519(18) 0.0320(14) 0.0524(17) -0.0003(12) 0.0160(13) 0.0001(12)
C24 0.0557(19) 0.0423(17) 0.0486(17) -0.0135(13) 0.0229(14) -0.0049(14)
C40 0.0554(19) 0.0327(15) 0.0558(18) 0.0039(13) 0.0205(14) 0.0005(12)
C29 0.0571(19) 0.0398(16) 0.0487(17) -0.0053(13) 0.0188(14) 0.0070(13)
C28 0.0495(18) 0.0401(16) 0.0524(18) -0.0059(13) 0.0207(14) -0.0008(13)
C37 0.065(2) 0.0379(16) 0.0528(18) 0.0024(13) 0.0179(15) 0.0097(14)
C27 0.0588(19) 0.0408(16) 0.0442(16) -0.0051(13) 0.0240(14) 0.0044(14)
C3 0.0530(18) 0.0312(14) 0.0537(18) 0.0012(12) 0.0188(14) 0.0033(12)
C17 0.0518(18) 0.0336(15) 0.063(2) -0.0091(13) 0.0208(15) 0.0015(12)
C51 0.0530(18) 0.0296(14) 0.0495(17) -0.0055(12) 0.0166(13) -0.0008(12)
C39 0.0581(19) 0.0308(14) 0.0525(17) 0.0019(12) 0.0157(14) -0.0052(12)
N1 0.088(3) 0.060(2) 0.079(2) 0.0118(17) 0.0265(19) 0.0109(17)
C18 0.0543(19) 0.0296(14) 0.0593(19) -0.0060(13) 0.0127(15) 0.0007(12)
C12 0.0524(18) 0.0286(14) 0.0579(18) -0.0023(12) 0.0175(14) 0.0003(12)
C47 0.064(2) 0.0282(14) 0.0505(17) -0.0017(12) 0.0178(14) 0.0034(12)
C26 0.058(2) 0.0484(18) 0.0501(18) -0.0068(14) 0.0155(14) 0.0073(15)
C14 0.0573(19) 0.0288(14) 0.061(2) -0.0030(13) 0.0176(15) -0.0023(12)
C107 0.063(2) 0.0341(16) 0.076(2) -0.0122(15) 0.0205(17) 0.0086(14)
C6 0.0563(18) 0.0284(14) 0.0551(18) 0.0020(12) 0.0150(14) 0.0040(12)
C1 0.0549(18) 0.0314(14) 0.0488(16) 0.0002(12) 0.0223(13) 0.0024(12)
C50 0.0558(18) 0.0287(14) 0.0484(16) -0.0043(12) 0.0159(13) 0.0014(12)
C88 0.060(2) 0.0271(15) 0.086(3) 0.0027(15) 0.0178(18) 0.0020(13)
C25 0.0525(19) 0.0480(18) 0.0515(18) -0.0103(14) 0.0114(14) 0.0036(14)
C45 0.068(2) 0.0243(13) 0.0540(18) -0.0017(12) 0.0224(15) -0.0016(12)
C112 0.072(2) 0.0379(17) 0.072(2) -0.0082(16) 0.0209(18) 0.0033(15)
C85 0.069(2) 0.0320(16) 0.077(2) 0.0031(15) 0.0270(18) 0.0128(14)
C63 0.089(3) 0.0316(16) 0.066(2) 0.0043(14) 0.025(2) 0.0154(16)
C74 0.074(2) 0.0304(15) 0.063(2) -0.0037(14) 0.0252(18) -0.0059(14)
C77 0.056(2) 0.0385(17) 0.080(2) -0.0024(16) 0.0258(18) -0.0006(14)
C79 0.063(2) 0.0428(18) 0.068(2) -0.0065(16) 0.0208(17) -0.0117(15)
C23 0.062(2) 0.0366(16) 0.059(2) -0.0102(14) 0.0196(15) -0.0031(13)
C36 0.065(2) 0.0417(17) 0.0469(17) 0.0026(13) 0.0166(14) 0.0051(14)
C34 0.067(2) 0.0377(16) 0.0505(18) 0.0012(13) 0.0223(15) 0.0060(14)
C98 0.070(2) 0.0392(18) 0.073(2) -0.0061(16) 0.0180(19) 0.0078(16)
C66 0.080(3) 0.0281(15) 0.065(2) -0.0014(14) 0.0183(18) -0.0043(14)
C99 0.066(2) 0.0352(17) 0.078(2) -0.0096(16) 0.0296(19) 0.0036(15)
C87 0.059(2) 0.0344(16) 0.075(2) -0.0070(15) 0.0232(17) 0.0007(13)
C67 0.089(3) 0.0324(16) 0.056(2) -0.0022(14) 0.0223(18) -0.0075(15)
C90 0.059(2) 0.0344(16) 0.085(3) 0.0048(16) 0.0142(18) 0.0063(14)
C76 0.069(2) 0.0371(17) 0.070(2) -0.0072(15) 0.0251(18) -0.0084(15)
C96 0.068(2) 0.0330(16) 0.070(2) -0.0019(15) 0.0245(18) -0.0055(14)
C109 0.073(3) 0.056(2) 0.080(3) 0.0062(19) 0.016(2) 0.0237(19)
C101 0.066(2) 0.055(2) 0.067(2) 0.0064(17) 0.0222(18) 0.0014(17)
C110 0.079(3) 0.0411(19) 0.080(3) -0.0024(17) 0.023(2) 0.0189(17)
C41 0.057(2) 0.0481(19) 0.087(3) -0.0008(18) 0.0060(19) 0.0015(15)
C54 0.060(2) 0.0472(19) 0.081(3) 0.0142(17) 0.0158(18) 0.0055(15)
C65 0.093(3) 0.0416(18) 0.059(2) -0.0010(15) 0.019(2) 0.0030(17)
C30 0.054(2) 0.054(2) 0.068(2) 0.0050(16) 0.0112(16) 0.0048(15)
C111 0.076(2) 0.0305(16) 0.078(3) -0.0111(15) 0.0209(19) 0.0060(15)
C78 0.054(2) 0.052(2) 0.072(2) -0.0008(17) 0.0189(16) 0.0016(15)
C68 0.096(3) 0.0313(16) 0.065(2) -0.0037(15) 0.025(2) -0.0041(16)
C89 0.072(2) 0.0358(17) 0.078(2) 0.0043(16) 0.0167(19) 0.0102(15)
C19 0.056(2) 0.0413(17) 0.070(2) -0.0031(15) 0.0146(16) 0.0079(14)
C100 0.079(3) 0.0428(19) 0.066(2) -0.0046(16) 0.0244(19) -0.0015(17)
C10 0.054(2) 0.0498(19) 0.072(2) -0.0049(16) 0.0079(16) 0.0082(15)
C86 0.063(2) 0.0342(16) 0.078(2) -0.0019(15) 0.0238(17) 0.0013(14)
C8 0.065(2) 0.057(2) 0.080(3) -0.0122(19) 0.0006(19) 0.0140(18)
C75 0.075(2) 0.0405(18) 0.064(2) -0.0042(15) 0.0216(17) -0.0046(15)
C52 0.054(2) 0.067(2) 0.083(3) 0.025(2) 0.0177(18) 0.0103(17)
C106 0.063(2) 0.0396(18) 0.088(3) -0.0163(17) 0.0236(19) -0.0008(15)
C97 0.067(2) 0.0389(17) 0.073(2) -0.0124(16) 0.0220(18) -0.0021(15)
C84 0.056(2) 0.0433(18) 0.083(3) -0.0002(16) 0.0244(17) 0.0020(14)
C95 0.068(2) 0.0434(18) 0.072(2) 0.0010(16) 0.0273(18) -0.0008(15)
C64 0.088(3) 0.0430(19) 0.076(3) 0.0095(17) 0.021(2) 0.0124(17)
C43 0.078(3) 0.058(2) 0.067(2) 0.0061(18) 0.0142(19) 0.0206(18)
C113 0.074(2) 0.0408(18) 0.086(3) -0.0023(17) 0.014(2) -0.0098(16)
C21 0.055(2) 0.082(3) 0.070(2) 0.014(2) 0.0136(17) 0.0026(18)
C108 0.068(2) 0.060(2) 0.082(3) -0.009(2) 0.016(2) 0.0175(18)
C73 0.081(2) 0.0358(17) 0.060(2) -0.0023(14) 0.0247(17) -0.0069(15)
C82 0.086(3) 0.053(2) 0.071(3) -0.0152(18) 0.020(2) -0.0029(19)
C20 0.064(2) 0.057(2) 0.082(3) -0.0087(19) 0.0023(19) 0.0170(17)
C80 0.074(3) 0.059(2) 0.084(3) 0.004(2) 0.011(2) -0.0067(18)
C69 0.095(3) 0.058(2) 0.066(2) -0.0029(18) 0.025(2) -0.013(2)
C93 0.077(3) 0.063(2) 0.073(3) -0.0116(19) 0.027(2) -0.0051(19)
C102 0.108(4) 0.085(3) 0.072(3) -0.002(2) 0.006(3) 0.021(3)
C57 0.071(3) 0.082(3) 0.093(3) -0.007(2) 0.013(2) 0.011(2)
C31 0.069(3) 0.065(3) 0.105(3) 0.006(2) 0.003(2) 0.0129(19)
C62 0.096(3) 0.0400(19) 0.087(3) 0.0057(18) 0.030(2) 0.0195(18)
C55 0.060(2) 0.080(3) 0.117(4) 0.034(3) 0.014(2) 0.006(2)
C83 0.094(3) 0.066(3) 0.078(3) -0.011(2) 0.019(2) -0.021(2)
C81 0.077(3) 0.072(3) 0.091(3) -0.007(2) 0.007(2) -0.002(2)
C104 0.081(3) 0.064(3) 0.101(3) -0.020(2) 0.003(2) 0.013(2)
C94 0.078(3) 0.075(3) 0.071(3) -0.006(2) 0.023(2) -0.006(2)
C22 0.064(3) 0.115(4) 0.077(3) 0.020(3) 0.004(2) 0.008(2)
C60 0.071(3) 0.126(4) 0.089(3) 0.010(3) 0.011(2) 0.023(3)
C53 0.058(3) 0.120(4) 0.102(4) 0.046(3) 0.012(2) 0.001(2)
C91 0.073(3) 0.124(4) 0.092(4) 0.024(3) 0.002(3) 0.008(3)
C44 0.085(3) 0.070(3) 0.086(3) 0.005(2) 0.016(2) 0.008(2)
C114 0.109(4) 0.074(3) 0.093(3) 0.018(3) -0.003(3) -0.022(3)
C61 0.093(3) 0.076(3) 0.098(3) 0.009(3) 0.031(3) 0.020(3)
C9 0.077(3) 0.089(3) 0.104(4) -0.030(3) -0.014(3) 0.026(2)
C11 0.068(3) 0.068(3) 0.123(4) -0.026(3) -0.014(3) 0.018(2)
C42 0.056(3) 0.101(4) 0.140(5) -0.012(3) 0.012(3) 0.019(2)
C70 0.117(4) 0.110(4) 0.068(3) -0.018(3) 0.031(3) -0.025(3)
C115 0.097(4) 0.185(7) 0.109(5) 0.070(5) -0.021(3) -0.015(4)
C32 0.139(5) 0.093(4) 0.107(4) -0.011(3) -0.038(4) 0.022(4)
C59 0.139(6) 0.114(5) 0.110(5) -0.017(4) 0.075(4) 0.007(4)
C71 0.115(5) 0.154(6) 0.075(3) 0.002(3) 0.001(3) 0.012(4)
C56 0.098(4) 0.104(4) 0.112(4) 0.032(3) 0.041(3) 0.032(3)
C105 0.072(3) 0.062(3) 0.197(7) -0.008(3) 0.006(3) 0.002(2)
C58 0.138(6) 0.149(6) 0.089(4) -0.018(4) 0.057(4) 0.012(4)
C103 0.115(5) 0.137(5) 0.087(4) 0.006(3) 0.001(3) 0.021(4)
C33 0.149(6) 0.114(5) 0.119(5) 0.006(4) -0.046(4) 0.045(4)
C72 0.132(6) 0.256(11) 0.079(4) -0.011(5) -0.004(4) 0.021(6)
C92 0.136(7) 0.266(13) 0.120(6) 0.040(7) -0.023(5) -0.007(7)
C116 0.135(7) 0.233(11) 0.142(7) -0.008(7) -0.011(6) 0.017(7)
N4 0.107(5) 0.081(4) 0.353(11) 0.079(6) 0.041(5) 0.011(3)
C117 0.163(9) 0.143(10) 0.309(10) 0.023(8) 0.085(7) 0.023(6)
N3 0.134(6) 0.092(5) 0.280(9) 0.029(5) 0.114(5) 0.025(4)
C121 0.182(10) 0.304(19) 0.325(10) 0.097(10) 0.029(8) -0.085(11)
C118 0.328(19) 0.30(2) 0.348(12) 0.146(13) -0.011(11) -0.157(16)
C122 0.169(11) 0.174(12) 0.383(12) 0.060(10) 0.010(8) -0.024(8)
C119 0.203(9) 0.099(6) 0.287(9) 0.037(7) 0.075(7) 0.010(5)
C120 0.210(9) 0.080(5) 0.312(10) 0.050(7) 0.064(7) 0.002(5)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O10 C51 1.394(4) . ?
O10 C52 1.408(5) . ?
O4 C18 1.375(4) . ?
O4 C19 1.427(4) . ?
O9 C48 1.375(4) . ?
O9 C54 1.424(5) . ?
O2 C7 1.381(4) . ?
O2 C8 1.392(5) . ?
O1 C4 1.364(4) . ?
O1 C10 1.430(4) . ?
O6 C29 1.378(4) . ?
O6 C30 1.422(4) . ?
O8 C40 1.375(4) . ?
O8 C41 1.427(5) . ?
O3 C15 1.378(4) . ?
O3 C21 1.416(4) . ?
O7 C37 1.377(4) . ?
O7 C43 1.435(5) . ?
O19 C112 1.381(5) . ?
O19 C113 1.431(4) . ?
O16 C87 1.386(5) . ?
O16 C93 1.433(5) . ?
O5 C26 1.379(4) . ?
O5 C32 1.373(6) . ?
O11 C68 1.387(5) . ?
O11 C69 1.440(6) . ?
O13 C79 1.388(4) . ?
O13 C80 1.415(5) . ?
O14 C76 1.387(4) . ?
O14 C82 1.418(5) . ?
O17 C101 1.386(5) . ?
O17 C102 1.404(5) . ?
O15 C90 1.351(5) . ?
O15 C91 1.433(6) . ?
O12 C65 1.384(5) . ?
O12 C71 1.389(7) . ?
O18 C98 1.367(5) . ?
O18 C104 1.419(5) . ?
C46 C51 1.377(5) . ?
C46 C47 1.390(5) . ?
C46 C45 1.531(4) . ?
O20 C109 1.360(5) . ?
O20 C115 1.477(7) . ?
C5 C4 1.396(5) . ?
C5 C12 1.522(4) . ?
C5 C6 1.385(5) . ?
C49 C48 1.398(5) . ?
C49 C1 1.526(4) . ?
C49 C50 1.384(5) . ?
N2 C60 1.404(6) . ?
N2 C61 1.148(6) . ?
C2 C7 1.393(5) . ?
C2 C3 1.380(5) . ?
C2 C1 1.518(4) . ?
C48 C47 1.397(4) . ?
C35 C40 1.394(5) . ?
C35 C36 1.390(5) . ?
C35 C34 1.518(4) . ?
C13 C18 1.404(5) . ?
C13 C12 1.529(4) . ?
C13 C14 1.377(5) . ?
C7 C6 1.405(4) . ?
C15 C16 1.408(5) . ?
C15 C14 1.389(5) . ?
C16 C17 1.395(5) . ?
C16 C23 1.517(5) . ?
C38 C37 1.396(5) . ?
C38 C39 1.387(5) . ?
C38 C45 1.513(4) . ?
C4 C3 1.405(4) . ?
C24 C29 1.397(5) . ?
C24 C25 1.372(5) . ?
C24 C23 1.513(5) . ?
C40 C39 1.399(4) . ?
C29 C28 1.397(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.386(5) . ?
C37 C36 1.395(4) . ?
C27 C26 1.401(5) . ?
C27 C34 1.505(4) . ?
C3 H3 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C51 C50 1.398(4) . ?
C39 H39 0.9500 . ?
N1 C57 1.408(6) . ?
N1 C56 1.139(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C47 H47 0.9500 . ?
C26 C25 1.393(5) . ?
C14 H14 0.9500 . ?
C107 C112 1.397(5) . ?
C107 C106 1.508(5) . ?
C107 C108 1.382(6) . ?
C6 H6 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C50 H50 0.9500 . ?
C88 C87 1.389(6) . ?
C88 C89 1.382(5) . ?
C88 C95 1.514(5) . ?
C25 H25 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C112 C111 1.414(5) . ?
C85 C90 1.385(6) . ?
C85 C86 1.402(5) . ?
C85 C84 1.520(5) . ?
C63 C68 1.398(6) . ?
C63 C64 1.378(6) . ?
C63 C62 1.519(5) . ?
C74 C79 1.373(6) . ?
C74 C75 1.406(5) . ?
C74 C73 1.519(5) . ?
C77 C76 1.386(6) . ?
C77 C78 1.383(5) . ?
C77 C84 1.508(5) . ?
C79 C78 1.418(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C36 H36 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C98 C99 1.406(5) . ?
C98 C97 1.400(5) . ?
C66 C67 1.388(5) . ?
C66 C65 1.374(6) . ?
C66 C73 1.512(5) . ?
C99 C100 1.371(6) . ?
C99 C106 1.522(5) . ?
C87 C86 1.389(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.401(5) . ?
C90 C89 1.423(5) . ?
C76 C75 1.396(5) . ?
C96 C101 1.395(5) . ?
C96 C97 1.372(6) . ?
C96 C95 1.521(5) . ?
C109 C110 1.390(6) . ?
C109 C108 1.412(6) . ?
C101 C100 1.410(5) . ?
C110 C111 1.376(6) . ?
C110 C62 1.527(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.497(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.510(5) . ?
C65 C64 1.406(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.513(6) . ?
C111 H111 0.9500 . ?
C78 H78 0.9500 . ?
C89 H89 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.491(5) . ?
C100 H100 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.501(5) . ?
C86 H86 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.516(6) . ?
C75 H75 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.509(6) . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?
C97 H97 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C64 H64 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.487(6) . ?
C113 H11D 0.9900 . ?
C113 H11E 0.9900 . ?
C113 C114 1.506(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.492(6) . ?
C108 H108 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.524(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.516(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.495(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.500(6) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C103 1.477(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.547(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 C105 1.476(8) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.498(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.385(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C114 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C115 H11I 0.9900 . ?
C115 H11J 0.9900 . ?
C115 C116 1.455(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.486(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.359(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.536(9) . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C103 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C103 H10N 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
N4 C121 1.393(11) . ?
N4 C122 1.136(13) . ?
C117 N3 1.110(12) . ?
N3 C118 1.387(12) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C120 1.396(12) . ?
C118 H11N 0.9900 . ?
C118 H11O 0.9900 . ?
C118 C119 1.391(13) . ?
C119 H11P 0.9900 . ?
C119 H11Q 0.9900 . ?
C119 C120 1.467(12) . ?
C120 H12E 0.9900 . ?
C120 H12F 0.9900 . ?
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
C51 O10 C52 118.3(3) . . ?
C18 O4 C19 118.0(3) . . ?
C48 O9 C54 118.0(3) . . ?
C7 O2 C8 118.9(3) . . ?
C4 O1 C10 117.5(2) . . ?
C29 O6 C30 117.8(3) . . ?
C40 O8 C41 119.0(3) . . ?
C15 O3 C21 117.2(3) . . ?
C37 O7 C43 119.2(3) . . ?
C112 O19 C113 118.4(3) . . ?
C87 O16 C93 117.4(3) . . ?
C32 O5 C26 120.0(3) . . ?
C68 O11 C69 116.4(3) . . ?
C79 O13 C80 118.9(3) . . ?
C76 O14 C82 118.5(3) . . ?
C101 O17 C102 118.9(3) . . ?
C90 O15 C91 120.0(3) . . ?
C65 O12 C71 120.6(4) . . ?
C98 O18 C104 121.0(3) . . ?
C51 C46 C47 118.5(3) . . ?
C51 C46 C45 121.5(3) . . ?
C47 C46 C45 120.0(3) . . ?
C109 O20 C115 118.7(4) . . ?
C4 C5 C12 120.8(3) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C12 120.3(3) . . ?
C48 C49 C1 120.9(3) . . ?
C50 C49 C48 118.8(3) . . ?
C50 C49 C1 120.2(3) . . ?
C61 N2 C60 179.4(5) . . ?
C7 C2 C1 121.2(3) . . ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 120.4(3) . . ?
O9 C48 C49 115.9(3) . . ?
O9 C48 C47 123.9(3) . . ?
C47 C48 C49 120.2(3) . . ?
C40 C35 C34 121.1(3) . . ?
C36 C35 C40 118.4(3) . . ?
C36 C35 C34 120.4(3) . . ?
C18 C13 C12 121.1(3) . . ?
C14 C13 C18 117.9(3) . . ?
C14 C13 C12 121.0(3) . . ?
O2 C7 C2 116.8(3) . . ?
O2 C7 C6 123.1(3) . . ?
C2 C7 C6 120.1(3) . . ?
O3 C15 C16 116.2(3) . . ?
O3 C15 C14 124.5(3) . . ?
C14 C15 C16 119.3(3) . . ?
C15 C16 C23 121.6(3) . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 C23 120.4(3) . . ?
C37 C38 C45 120.8(3) . . ?
C39 C38 C37 118.8(3) . . ?
C39 C38 C45 120.4(3) . . ?
O1 C4 C5 116.6(3) . . ?
O1 C4 C3 124.1(3) . . ?
C5 C4 C3 119.3(3) . . ?
C29 C24 C23 120.7(3) . . ?
C25 C24 C29 118.7(3) . . ?
C25 C24 C23 120.6(3) . . ?
O8 C40 C35 116.1(3) . . ?
O8 C40 C39 123.6(3) . . ?
C35 C40 C39 120.3(3) . . ?
O6 C29 C24 116.3(3) . . ?
O6 C29 C28 124.0(3) . . ?
C24 C29 C28 119.7(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 C29 121.7(3) . . ?
C27 C28 H28 119.2 . . ?
O7 C37 C38 115.7(3) . . ?
O7 C37 C36 124.3(3) . . ?
C36 C37 C38 120.0(3) . . ?
C28 C27 C26 118.0(3) . . ?
C28 C27 C34 120.4(3) . . ?
C26 C27 C34 121.6(3) . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 H17 119.0 . . ?
O10 C51 C50 122.2(3) . . ?
C46 C51 O10 116.4(3) . . ?
C46 C51 C50 121.3(3) . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C56 N1 C57 179.0(6) . . ?
O4 C18 C13 116.2(3) . . ?
O4 C18 C17 123.7(3) . . ?
C17 C18 C13 120.2(3) . . ?
C5 C12 C13 113.7(2) . . ?
C5 C12 H12A 108.8 . . ?
C5 C12 H12B 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
O5 C26 C27 116.9(3) . . ?
O5 C26 C25 123.1(3) . . ?
C25 C26 C27 119.9(3) . . ?
C13 C14 C15 122.8(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C112 C107 C106 120.8(4) . . ?
C108 C107 C112 117.8(4) . . ?
C108 C107 C106 121.4(4) . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C49 C1 H1A 109.8 . . ?
C49 C1 H1B 109.8 . . ?
C2 C1 C49 109.3(2) . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
C49 C50 C51 120.3(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C87 C88 C95 121.4(3) . . ?
C89 C88 C87 119.4(3) . . ?
C89 C88 C95 119.1(4) . . ?
C24 C25 C26 121.9(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C38 C45 C46 113.8(2) . . ?
C38 C45 H45A 108.8 . . ?
C38 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
O19 C112 C107 116.2(3) . . ?
O19 C112 C111 123.0(3) . . ?
C107 C112 C111 120.7(4) . . ?
C90 C85 C86 119.1(3) . . ?
C90 C85 C84 120.8(4) . . ?
C86 C85 C84 120.0(4) . . ?
C68 C63 C62 120.6(4) . . ?
C64 C63 C68 118.7(4) . . ?
C64 C63 C62 120.7(4) . . ?
C79 C74 C75 119.3(3) . . ?
C79 C74 C73 121.7(3) . . ?
C75 C74 C73 119.0(4) . . ?
C76 C77 C84 119.8(3) . . ?
C78 C77 C76 118.8(3) . . ?
C78 C77 C84 121.4(4) . . ?
O13 C79 C78 123.2(4) . . ?
C74 C79 O13 116.6(3) . . ?
C74 C79 C78 120.3(3) . . ?
C16 C23 H23A 109.2 . . ?
C16 C23 H23B 109.2 . . ?
C24 C23 C16 111.9(2) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C35 C36 C37 121.4(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C27 C34 C35 111.5(3) . . ?
C27 C34 H34A 109.3 . . ?
C27 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
O18 C98 C99 116.3(3) . . ?
O18 C98 C97 124.7(4) . . ?
C97 C98 C99 119.0(4) . . ?
C67 C66 C73 119.6(4) . . ?
C65 C66 C67 120.0(4) . . ?
C65 C66 C73 120.4(3) . . ?
C98 C99 C106 120.8(4) . . ?
C100 C99 C98 119.4(3) . . ?
C100 C99 C106 119.7(3) . . ?
O16 C87 C88 116.9(3) . . ?
O16 C87 C86 123.1(4) . . ?
C86 C87 C88 120.0(4) . . ?
C66 C67 H67 119.9 . . ?
C66 C67 C68 120.3(4) . . ?
C68 C67 H67 119.9 . . ?
O15 C90 C85 117.7(3) . . ?
O15 C90 C89 123.1(4) . . ?
C85 C90 C89 119.3(4) . . ?
O14 C76 C75 122.3(4) . . ?
C77 C76 O14 116.5(3) . . ?
C77 C76 C75 121.2(3) . . ?
C101 C96 C95 120.7(4) . . ?
C97 C96 C101 119.0(3) . . ?
C97 C96 C95 120.2(3) . . ?
O20 C109 C110 118.0(4) . . ?
O20 C109 C108 123.2(4) . . ?
C110 C109 C108 118.8(4) . . ?
O17 C101 C96 116.6(3) . . ?
O17 C101 C100 123.7(4) . . ?
C96 C101 C100 119.6(4) . . ?
C109 C110 C62 119.8(4) . . ?
C111 C110 C109 120.3(4) . . ?
C111 C110 C62 119.9(4) . . ?
O8 C41 H41A 110.4 . . ?
O8 C41 H41B 110.4 . . ?
O8 C41 C42 106.7(4) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
O9 C54 H54A 110.5 . . ?
O9 C54 H54B 110.5 . . ?
O9 C54 C55 106.1(3) . . ?
H54A C54 H54B 108.7 . . ?
C55 C54 H54A 110.5 . . ?
C55 C54 H54B 110.5 . . ?
O12 C65 C64 123.4(4) . . ?
C66 C65 O12 117.0(4) . . ?
C66 C65 C64 119.6(4) . . ?
O6 C30 H30A 110.4 . . ?
O6 C30 H30B 110.4 . . ?
O6 C30 C31 106.7(3) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
C112 C111 H111 119.9 . . ?
C110 C111 C112 120.1(4) . . ?
C110 C111 H111 119.9 . . ?
C77 C78 C79 120.6(4) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
O11 C68 C63 116.3(3) . . ?
O11 C68 C67 123.5(4) . . ?
C63 C68 C67 120.1(4) . . ?
C88 C89 C90 120.9(4) . . ?
C88 C89 H89 119.6 . . ?
C90 C89 H89 119.6 . . ?
O4 C19 H19A 110.2 . . ?
O4 C19 H19B 110.2 . . ?
O4 C19 C20 107.7(3) . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
C99 C100 C101 121.1(4) . . ?
C99 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
O1 C10 H10A 110.2 . . ?
O1 C10 H10B 110.2 . . ?
O1 C10 C11 107.4(3) . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C85 C86 H86 119.4 . . ?
C87 C86 C85 121.2(4) . . ?
C87 C86 H86 119.4 . . ?
O2 C8 H8A 110.1 . . ?
O2 C8 H8B 110.1 . . ?
O2 C8 C9 108.1(3) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.9(4) . . ?
C76 C75 H75 120.1 . . ?
O10 C52 H52A 110.3 . . ?
O10 C52 H52B 110.3 . . ?
O10 C52 C53 107.1(3) . . ?
H52A C52 H52B 108.5 . . ?
C53 C52 H52A 110.3 . . ?
C53 C52 H52B 110.3 . . ?
C107 C106 C99 110.8(3) . . ?
C107 C106 H10C 109.5 . . ?
C107 C106 H10D 109.5 . . ?
C99 C106 H10C 109.5 . . ?
C99 C106 H10D 109.5 . . ?
H10C C106 H10D 108.1 . . ?
C98 C97 H97 119.1 . . ?
C96 C97 C98 121.9(4) . . ?
C96 C97 H97 119.1 . . ?
C85 C84 H84A 109.4 . . ?
C85 C84 H84B 109.4 . . ?
C77 C84 C85 111.2(3) . . ?
C77 C84 H84A 109.4 . . ?
C77 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
C88 C95 C96 112.3(3) . . ?
C88 C95 H95A 109.1 . . ?
C88 C95 H95B 109.1 . . ?
C96 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
H95A C95 H95B 107.9 . . ?
C63 C64 C65 121.3(4) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
O7 C43 H43A 109.3 . . ?
O7 C43 H43B 109.3 . . ?
O7 C43 C44 111.5(4) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
O19 C113 H11D 110.3 . . ?
O19 C113 H11E 110.3 . . ?
O19 C113 C114 107.3(3) . . ?
H11D C113 H11E 108.5 . . ?
C114 C113 H11D 110.3 . . ?
C114 C113 H11E 110.3 . . ?
O3 C21 H21A 110.0 . . ?
O3 C21 H21B 110.0 . . ?
O3 C21 C22 108.5(3) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
C107 C108 C109 122.2(4) . . ?
C107 C108 H108 118.9 . . ?
C109 C108 H108 118.9 . . ?
C74 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
C66 C73 C74 111.0(3) . . ?
C66 C73 H73A 109.4 . . ?
C66 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
O14 C82 H82A 110.4 . . ?
O14 C82 H82B 110.4 . . ?
O14 C82 C83 106.5(4) . . ?
H82A C82 H82B 108.6 . . ?
C83 C82 H82A 110.4 . . ?
C83 C82 H82B 110.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O13 C80 H80A 110.2 . . ?
O13 C80 H80B 110.2 . . ?
O13 C80 C81 107.8(4) . . ?
H80A C80 H80B 108.5 . . ?
C81 C80 H80A 110.2 . . ?
C81 C80 H80B 110.2 . . ?
O11 C69 H69A 110.3 . . ?
O11 C69 H69B 110.3 . . ?
O11 C69 C70 107.1(4) . . ?
H69A C69 H69B 108.6 . . ?
C70 C69 H69A 110.3 . . ?
C70 C69 H69B 110.3 . . ?
O16 C93 H93A 109.8 . . ?
O16 C93 H93B 109.8 . . ?
O16 C93 C94 109.4(3) . . ?
H93A C93 H93B 108.2 . . ?
C94 C93 H93A 109.8 . . ?
C94 C93 H93B 109.8 . . ?
O17 C102 H10E 109.7 . . ?
O17 C102 H10F 109.7 . . ?
O17 C102 C103 109.8(4) . . ?
H10E C102 H10F 108.2 . . ?
C103 C102 H10E 109.7 . . ?
C103 C102 H10F 109.7 . . ?
N1 C57 H57A 107.5 . . ?
N1 C57 H57B 107.5 . . ?
N1 C57 C58 119.5(4) . . ?
H57A C57 H57B 107.0 . . ?
C58 C57 H57A 107.5 . . ?
C58 C57 H57B 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C63 C62 C110 111.4(3) . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C110 C62 H62A 109.4 . . ?
C110 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O18 C104 H10G 109.2 . . ?
O18 C104 H10H 109.2 . . ?
O18 C104 C105 111.9(5) . . ?
H10G C104 H10H 107.9 . . ?
C105 C104 H10G 109.2 . . ?
C105 C104 H10H 109.2 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C60 H60A 107.4 . . ?
N2 C60 H60B 107.4 . . ?
N2 C60 C59 119.8(5) . . ?
H60A C60 H60B 106.9 . . ?
C59 C60 H60A 107.4 . . ?
C59 C60 H60B 107.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O15 C91 H91A 109.2 . . ?
O15 C91 H91B 109.2 . . ?
H91A C91 H91B 107.9 . . ?
C92 C91 O15 112.1(5) . . ?
C92 C91 H91A 109.2 . . ?
C92 C91 H91B 109.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C113 C114 H11F 109.5 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11F C114 H11G 109.5 . . ?
H11F C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O20 C115 H11I 109.9 . . ?
O20 C115 H11J 109.9 . . ?
H11I C115 H11J 108.3 . . ?
C116 C115 O20 108.9(6) . . ?
C116 C115 H11I 109.9 . . ?
C116 C115 H11J 109.9 . . ?
O5 C32 H32A 109.8 . . ?
O5 C32 H32B 109.8 . . ?
O5 C32 C33 109.4(5) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C60 C59 H59A 107.6 . . ?
C60 C59 H59B 107.6 . . ?
H59A C59 H59B 107.0 . . ?
C58 C59 C60 118.9(6) . . ?
C58 C59 H59A 107.6 . . ?
C58 C59 H59B 107.6 . . ?
O12 C71 H71A 110.1 . . ?
O12 C71 H71B 110.1 . . ?
O12 C71 C72 108.2(5) . . ?
H71A C71 H71B 108.4 . . ?
C72 C71 H71A 110.1 . . ?
C72 C71 H71B 110.1 . . ?
C104 C105 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
H10I C105 H10J 109.5 . . ?
H10I C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C57 C58 H58A 107.6 . . ?
C57 C58 H58B 107.6 . . ?
C59 C58 C57 118.7(6) . . ?
C59 C58 H58A 107.6 . . ?
C59 C58 H58B 107.6 . . ?
H58A C58 H58B 107.1 . . ?
C102 C103 H10L 109.5 . . ?
C102 C103 H10M 109.5 . . ?
C102 C103 H10N 109.5 . . ?
H10L C103 H10M 109.5 . . ?
H10L C103 H10N 109.5 . . ?
H10M C103 H10N 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C115 C116 H11K 109.5 . . ?
C115 C116 H11L 109.5 . . ?
C115 C116 H11M 109.5 . . ?
H11K C116 H11L 109.5 . . ?
H11K C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
C122 N4 C121 166.5(14) . . ?
C117 N3 C118 169.6(14) . . ?
N4 C121 H12C 106.5 . . ?
N4 C121 H12D 106.5 . . ?
N4 C121 C120 123.4(11) . . ?
H12C C121 H12D 106.5 . . ?
C120 C121 H12C 106.5 . . ?
C120 C121 H12D 106.5 . . ?
N3 C118 H11N 107.8 . . ?
N3 C118 H11O 107.8 . . ?
N3 C118 C119 118.1(11) . . ?
H11N C118 H11O 107.1 . . ?
C119 C118 H11N 107.8 . . ?
C119 C118 H11O 107.8 . . ?
C118 C119 H11P 106.8 . . ?
C118 C119 H11Q 106.8 . . ?
C118 C119 C120 122.0(11) . . ?
H11P C119 H11Q 106.7 . . ?
C120 C119 H11P 106.8 . . ?
C120 C119 H11Q 106.8 . . ?
C121 C120 C119 120.9(11) . . ?
C121 C120 H12E 107.1 . . ?
C121 C120 H12F 107.1 . . ?
C119 C120 H12E 107.1 . . ?
C119 C120 H12F 107.1 . . ?
H12E C120 H12F 106.8 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 C51 C50 C49 -179.4(2) . . . . ?
O9 C48 C47 C46 178.4(3) . . . . ?
O2 C7 C6 C5 -178.4(3) . . . . ?
O1 C4 C3 C2 179.8(3) . . . . ?
O6 C29 C28 C27 178.6(3) . . . . ?
O8 C40 C39 C38 178.9(3) . . . . ?
O3 C15 C16 C17 -179.8(3) . . . . ?
O3 C15 C16 C23 3.0(4) . . . . ?
O3 C15 C14 C13 -180.0(3) . . . . ?
O7 C37 C36 C35 178.9(3) . . . . ?
O19 C112 C111 C110 -178.9(3) . . . . ?
O16 C87 C86 C85 -177.4(3) . . . . ?
O5 C26 C25 C24 -179.7(3) . . . . ?
O13 C79 C78 C77 -179.6(3) . . . . ?
O14 C76 C75 C74 -179.0(3) . . . . ?
O17 C101 C100 C99 -179.9(3) . . . . ?
O15 C90 C89 C88 -177.7(3) . . . . ?
O12 C65 C64 C63 -179.2(3) . . . . ?
O18 C98 C99 C100 177.2(3) . . . . ?
O18 C98 C99 C106 0.0(5) . . . . ?
O18 C98 C97 C96 -177.3(4) . . . . ?
C46 C51 C50 C49 -0.2(4) . . . . ?
O20 C109 C110 C111 179.8(3) . . . . ?
O20 C109 C110 C62 -0.3(5) . . . . ?
O20 C109 C108 C107 -178.8(3) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C49 C48 C47 C46 -1.2(4) . . . . ?
N2 C60 C59 C58 -41.0(10) . . . . ?
C2 C7 C6 C5 -0.3(5) . . . . ?
C48 O9 C54 C55 -173.5(3) . . . . ?
C48 C49 C1 C2 88.4(3) . . . . ?
C48 C49 C50 C51 -1.5(4) . . . . ?
C35 C40 C39 C38 1.0(4) . . . . ?
C7 O2 C8 C9 -174.8(4) . . . . ?
C7 C2 C3 C4 -2.5(4) . . . . ?
C7 C2 C1 C49 91.7(4) . . . . ?
C15 O3 C21 C22 -167.9(3) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C15 C16 C23 C24 97.7(4) . . . . ?
C16 C15 C14 C13 0.2(4) . . . . ?
C16 C17 C18 O4 -179.3(3) . . . . ?
C16 C17 C18 C13 0.7(5) . . . . ?
C38 C37 C36 C35 -0.2(5) . . . . ?
C4 O1 C10 C11 -175.5(4) . . . . ?
C4 C5 C12 C13 86.0(4) . . . . ?
C4 C5 C6 C7 -2.0(5) . . . . ?
C24 C29 C28 C27 -1.4(5) . . . . ?
C40 O8 C41 C42 -175.3(3) . . . . ?
C40 C35 C36 C37 -0.1(5) . . . . ?
C40 C35 C34 C27 87.3(4) . . . . ?
C29 O6 C30 C31 -170.2(3) . . . . ?
C29 C24 C25 C26 -2.1(5) . . . . ?
C29 C24 C23 C16 88.8(4) . . . . ?
C29 C28 C27 C26 -1.6(4) . . . . ?
C29 C28 C27 C34 175.9(3) . . . . ?
C28 C27 C26 O5 -178.4(3) . . . . ?
C28 C27 C26 C25 2.8(4) . . . . ?
C28 C27 C34 C35 -89.8(4) . . . . ?
C37 O7 C43 C44 88.2(4) . . . . ?
C37 C38 C39 C40 -1.3(4) . . . . ?
C37 C38 C45 C46 94.8(4) . . . . ?
C27 C26 C25 C24 -0.9(5) . . . . ?
C3 C2 C7 O2 -179.3(3) . . . . ?
C3 C2 C7 C6 2.5(4) . . . . ?
C3 C2 C1 C49 -85.8(3) . . . . ?
C17 C16 C23 C24 -79.5(4) . . . . ?
C51 O10 C52 C53 -172.0(3) . . . . ?
C51 C46 C47 C48 -0.5(4) . . . . ?
C51 C46 C45 C38 90.2(4) . . . . ?
C39 C38 C37 O7 -178.3(3) . . . . ?
C39 C38 C37 C36 0.9(5) . . . . ?
C39 C38 C45 C46 -87.3(4) . . . . ?
N1 C57 C58 C59 43.7(9) . . . . ?
C18 O4 C19 C20 176.0(3) . . . . ?
C18 C13 C12 C5 84.3(4) . . . . ?
C18 C13 C14 C15 0.0(4) . . . . ?
C12 C5 C4 O1 1.7(4) . . . . ?
C12 C5 C4 C3 -178.8(3) . . . . ?
C12 C5 C6 C7 178.7(3) . . . . ?
C12 C13 C18 O4 -2.4(4) . . . . ?
C12 C13 C18 C17 177.6(3) . . . . ?
C12 C13 C14 C15 -178.1(3) . . . . ?
C47 C46 C51 O10 -179.6(2) . . . . ?
C47 C46 C51 C50 1.2(4) . . . . ?
C47 C46 C45 C38 -89.9(4) . . . . ?
C26 O5 C32 C33 -164.9(5) . . . . ?
C26 C27 C34 C35 87.6(4) . . . . ?
C14 C13 C18 O4 179.6(3) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
C14 C13 C12 C5 -97.7(3) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C14 C15 C16 C23 -177.1(3) . . . . ?
C107 C112 C111 C110 0.7(5) . . . . ?
C6 C5 C4 O1 -177.6(3) . . . . ?
C6 C5 C4 C3 1.9(4) . . . . ?
C6 C5 C12 C13 -94.7(4) . . . . ?
C1 C49 C48 O9 6.2(4) . . . . ?
C1 C49 C48 C47 -174.2(2) . . . . ?
C1 C49 C50 C51 174.9(2) . . . . ?
C1 C2 C7 O2 3.1(4) . . . . ?
C1 C2 C7 C6 -175.1(3) . . . . ?
C1 C2 C3 C4 175.1(3) . . . . ?
C50 C49 C48 O9 -177.4(2) . . . . ?
C50 C49 C48 C47 2.2(4) . . . . ?
C50 C49 C1 C2 -87.9(3) . . . . ?
C88 C87 C86 C85 1.9(5) . . . . ?
C25 C24 C29 O6 -176.8(3) . . . . ?
C25 C24 C29 C28 3.3(4) . . . . ?
C25 C24 C23 C16 -88.9(4) . . . . ?
C45 C46 C51 O10 0.3(4) . . . . ?
C45 C46 C51 C50 -178.9(2) . . . . ?
C45 C46 C47 C48 179.6(3) . . . . ?
C45 C38 C37 O7 -0.4(4) . . . . ?
C45 C38 C37 C36 178.8(3) . . . . ?
C45 C38 C39 C40 -179.2(3) . . . . ?
C112 O19 C113 C114 -173.1(3) . . . . ?
C112 C107 C106 C99 93.1(4) . . . . ?
C112 C107 C108 C109 -1.6(5) . . . . ?
C85 C90 C89 C88 2.4(5) . . . . ?
C74 C79 C78 C77 -0.8(5) . . . . ?
C77 C76 C75 C74 0.7(5) . . . . ?
C79 O13 C80 C81 175.5(3) . . . . ?
C79 C74 C75 C76 -1.3(5) . . . . ?
C79 C74 C73 C66 90.4(4) . . . . ?
C23 C16 C17 C18 176.7(3) . . . . ?
C23 C24 C29 O6 5.4(4) . . . . ?
C23 C24 C29 C28 -174.5(3) . . . . ?
C23 C24 C25 C26 175.7(3) . . . . ?
C36 C35 C40 O8 -178.4(3) . . . . ?
C36 C35 C40 C39 -0.3(4) . . . . ?
C36 C35 C34 C27 -90.9(4) . . . . ?
C34 C35 C40 O8 3.3(4) . . . . ?
C34 C35 C40 C39 -178.6(3) . . . . ?
C34 C35 C36 C37 178.3(3) . . . . ?
C34 C27 C26 O5 4.1(4) . . . . ?
C34 C27 C26 C25 -174.8(3) . . . . ?
C98 O18 C104 C105 -74.5(5) . . . . ?
C98 C99 C100 C101 0.6(6) . . . . ?
C98 C99 C106 C107 87.6(4) . . . . ?
C66 C67 C68 O11 -179.2(3) . . . . ?
C66 C67 C68 C63 -0.3(5) . . . . ?
C66 C65 C64 C63 0.9(6) . . . . ?
C99 C98 C97 C96 -0.6(6) . . . . ?
C87 O16 C93 C94 175.6(3) . . . . ?
C87 C88 C89 C90 -1.3(5) . . . . ?
C87 C88 C95 C96 93.1(4) . . . . ?
C67 C66 C65 O12 179.8(3) . . . . ?
C67 C66 C65 C64 -0.3(5) . . . . ?
C67 C66 C73 C74 -85.2(4) . . . . ?
C90 O15 C91 C92 178.4(6) . . . . ?
C90 C85 C86 C87 -0.8(5) . . . . ?
C90 C85 C84 C77 87.6(4) . . . . ?
C76 O14 C82 C83 -179.8(3) . . . . ?
C76 C77 C78 C79 0.2(5) . . . . ?
C76 C77 C84 C85 84.8(4) . . . . ?
C96 C101 C100 C99 -1.1(5) . . . . ?
C109 O20 C115 C116 166.5(6) . . . . ?
C109 C110 C111 C112 -0.4(5) . . . . ?
C109 C110 C62 C63 86.4(5) . . . . ?
C101 O17 C102 C103 180.0(4) . . . . ?
C101 C96 C97 C98 0.1(6) . . . . ?
C101 C96 C95 C88 87.1(4) . . . . ?
C110 C109 C108 C107 1.9(6) . . . . ?
C41 O8 C40 C35 173.4(3) . . . . ?
C41 O8 C40 C39 -4.6(5) . . . . ?
C54 O9 C48 C49 171.8(3) . . . . ?
C54 O9 C48 C47 -7.8(4) . . . . ?
C65 O12 C71 C72 -179.7(6) . . . . ?
C65 C66 C67 C68 0.0(5) . . . . ?
C65 C66 C73 C74 91.9(4) . . . . ?
C30 O6 C29 C24 166.7(3) . . . . ?
C30 O6 C29 C28 -13.4(4) . . . . ?
C111 C110 C62 C63 -93.7(4) . . . . ?
C78 C77 C76 O14 179.6(3) . . . . ?
C78 C77 C76 C75 -0.1(5) . . . . ?
C78 C77 C84 C85 -93.1(4) . . . . ?
C68 O11 C69 C70 -176.5(3) . . . . ?
C68 C63 C64 C65 -1.1(5) . . . . ?
C68 C63 C62 C110 89.5(5) . . . . ?
C89 C88 C87 O16 178.5(3) . . . . ?
C89 C88 C87 C86 -0.9(5) . . . . ?
C89 C88 C95 C96 -85.4(4) . . . . ?
C19 O4 C18 C13 172.1(3) . . . . ?
C19 O4 C18 C17 -7.9(4) . . . . ?
C100 C99 C106 C107 -89.6(5) . . . . ?
C10 O1 C4 C5 168.3(3) . . . . ?
C10 O1 C4 C3 -11.3(5) . . . . ?
C86 C85 C90 O15 178.7(3) . . . . ?
C86 C85 C90 C89 -1.3(5) . . . . ?
C86 C85 C84 C77 -91.3(4) . . . . ?
C8 O2 C7 C2 170.2(3) . . . . ?
C8 O2 C7 C6 -11.6(5) . . . . ?
C75 C74 C79 O13 -179.8(3) . . . . ?
C75 C74 C79 C78 1.4(5) . . . . ?
C75 C74 C73 C66 -88.3(4) . . . . ?
C52 O10 C51 C46 162.8(3) . . . . ?
C52 O10 C51 C50 -18.0(4) . . . . ?
C106 C107 C112 O19 2.4(5) . . . . ?
C106 C107 C112 C111 -177.3(3) . . . . ?
C106 C107 C108 C109 175.9(3) . . . . ?
C106 C99 C100 C101 177.9(3) . . . . ?
C97 C98 C99 C100 0.2(6) . . . . ?
C97 C98 C99 C106 -177.0(3) . . . . ?
C97 C96 C101 O17 179.6(3) . . . . ?
C97 C96 C101 C100 0.7(5) . . . . ?
C97 C96 C95 C88 -90.1(4) . . . . ?
C84 C85 C90 O15 -0.2(5) . . . . ?
C84 C85 C90 C89 179.8(3) . . . . ?
C84 C85 C86 C87 178.1(3) . . . . ?
C84 C77 C76 O14 1.6(5) . . . . ?
C84 C77 C76 C75 -178.1(3) . . . . ?
C84 C77 C78 C79 178.1(3) . . . . ?
C95 C88 C87 O16 0.0(5) . . . . ?
C95 C88 C87 C86 -179.4(3) . . . . ?
C95 C88 C89 C90 177.3(3) . . . . ?
C95 C96 C101 O17 2.4(5) . . . . ?
C95 C96 C101 C100 -176.5(3) . . . . ?
C95 C96 C97 C98 177.4(3) . . . . ?
C64 C63 C68 O11 179.8(3) . . . . ?
C64 C63 C68 C67 0.8(5) . . . . ?
C64 C63 C62 C110 -90.4(5) . . . . ?
C43 O7 C37 C38 170.3(3) . . . . ?
C43 O7 C37 C36 -8.9(5) . . . . ?
C113 O19 C112 C107 178.1(3) . . . . ?
C113 O19 C112 C111 -2.2(5) . . . . ?
C21 O3 C15 C16 165.1(3) . . . . ?
C21 O3 C15 C14 -14.8(4) . . . . ?
C108 C107 C112 O19 180.0(3) . . . . ?
C108 C107 C112 C111 0.3(5) . . . . ?
C108 C107 C106 C99 -84.3(5) . . . . ?
C108 C109 C110 C111 -0.8(5) . . . . ?
C108 C109 C110 C62 179.1(3) . . . . ?
C73 C74 C79 O13 1.4(5) . . . . ?
C73 C74 C79 C78 -177.4(3) . . . . ?
C73 C74 C75 C76 177.5(3) . . . . ?
C73 C66 C67 C68 177.2(3) . . . . ?
C73 C66 C65 O12 2.6(5) . . . . ?
C73 C66 C65 C64 -177.5(3) . . . . ?
C82 O14 C76 C77 -172.5(3) . . . . ?
C82 O14 C76 C75 7.2(5) . . . . ?
C80 O13 C79 C74 -174.3(3) . . . . ?
C80 O13 C79 C78 4.5(5) . . . . ?
C69 O11 C68 C63 -178.6(3) . . . . ?
C69 O11 C68 C67 0.3(5) . . . . ?
C93 O16 C87 C88 -174.8(3) . . . . ?
C93 O16 C87 C86 4.5(5) . . . . ?
C102 O17 C101 C96 175.2(4) . . . . ?
C102 O17 C101 C100 -5.9(6) . . . . ?
C62 C63 C68 O11 -0.1(5) . . . . ?
C62 C63 C68 C67 -179.1(3) . . . . ?
C62 C63 C64 C65 178.8(3) . . . . ?
C62 C110 C111 C112 179.6(3) . . . . ?
C104 O18 C98 C99 175.1(4) . . . . ?
C104 O18 C98 C97 -8.1(6) . . . . ?
C60 C59 C58 C57 177.2(5) . . . . ?
C91 O15 C90 C85 -177.6(4) . . . . ?
C91 O15 C90 C89 2.4(6) . . . . ?
C115 O20 C109 C110 -175.0(5) . . . . ?
C115 O20 C109 C108 5.7(6) . . . . ?
C32 O5 C26 C27 156.2(5) . . . . ?
C32 O5 C26 C25 -25.0(6) . . . . ?
C71 O12 C65 C66 -178.4(5) . . . . ?
C71 O12 C65 C64 1.7(7) . . . . ?
N4 C121 C120 C119 -177.8(12) . . . . ?
C117 N3 C118 C119 164(7) . . . . ?
N3 C118 C119 C120 -176.1(12) . . . . ?
C118 C119 C120 C121 -167.0(15) . . . . ?
C122 N4 C121 C120 -152(5) . . . . ?
_shelx_res_file
;
TITL etp5a+c4dincdcm-meoh-150k_a.res in P-1
etp5a+c4dincdcm-meoh-150k.res
created by SHELXL-2018/3 at 16:10:33 on 15-Feb-2022
REM Old TITL EtP5A+C4diNC DCM-MeOH-150K in P-1
REM SHELXT solution in P-1
REM R1 0.279, Rweak 0.020, Alpha 0.055, Orientation as input
REM Formula found by SHELXT: C116 N11 O15
CELL 1.54184 13.2049 20.9781 21.1995 102.061 90.23 92.195
ZERR 4 0.0004 0.0005 0.0006 0.002 0.003 0.002
LATT 1
SFAC C H N O
UNIT 244 312 8 40
DFIX 1.1 C122 N4
DFIX 1.4 C121 N4
DFIX 1.1 N3 C117
DFIX 1.4 C118 N3
DFIX 1.5 C120 C119
DFIX 1.5 C119 C118
DFIX 1.5 C121 C120
RIGU 0.001 0.001 C118 C119 C120 C121
RIGU 0.001 0.001 C118 N3 C117
RIGU 0.001 0.001 C122 N4 C121
L.S. 10 0 0
PLAN 15
SIZE 0.075 0.22 0.331
TEMP -121(3)
CONF
BOND $H
LIST 6
MORE -1
fmap 2 53
acta
REM
REM
REM
WGHT 0.200000
FVAR 0.15812
O10 4 0.904176 0.187813 0.400033 11.00000 0.05378 0.05010 =
0.06159 0.00557 0.01905 -0.00208
O4 4 0.819621 -0.181986 0.311518 11.00000 0.05374 0.05171 =
0.06276 -0.00447 0.01359 0.00549
O9 4 0.489009 0.140780 0.395336 11.00000 0.05406 0.04331 =
0.06973 0.01136 0.01860 0.00433
O2 4 0.754177 0.000943 0.496293 11.00000 0.06519 0.03946 =
0.06872 -0.00501 0.00269 0.00254
O1 4 0.448790 -0.102893 0.321239 11.00000 0.05163 0.04145 =
0.06908 -0.00731 0.01127 0.00643
O6 4 0.988395 -0.147130 0.109226 11.00000 0.05162 0.04314 =
0.07619 0.00353 0.01562 0.00202
O8 4 1.044475 0.096838 0.174086 11.00000 0.05404 0.05121 =
0.06967 -0.00284 0.02275 0.00689
O3 4 0.581185 -0.197946 0.092875 11.00000 0.05597 0.05956 =
0.05813 0.00274 0.01454 -0.00467
O7 4 0.673028 0.212127 0.197987 11.00000 0.07489 0.06204 =
0.05722 -0.00209 0.01742 0.02591
O19 4 1.414627 0.389701 0.051406 11.00000 0.08486 0.04180 =
0.07304 -0.00373 0.01511 -0.01702
O16 4 1.349874 0.724834 0.349393 11.00000 0.06113 0.05427 =
0.07178 -0.00829 0.02095 -0.01068
O5 4 0.730784 0.014378 0.015667 11.00000 0.07589 0.05462 =
0.07146 -0.00288 -0.00150 0.01309
O11 4 1.158394 0.267686 0.168456 11.00000 0.09450 0.05019 =
0.06274 -0.00785 0.02920 0.00102
O13 4 0.887480 0.413580 0.279471 11.00000 0.07704 0.04746 =
0.08150 -0.00262 0.00399 -0.00807
O14 4 1.096923 0.607882 0.454471 11.00000 0.09340 0.03734 =
0.07917 -0.00619 0.01252 -0.01244
O17 4 1.298869 0.628930 0.095961 11.00000 0.08711 0.06048 =
0.06974 -0.00025 0.01776 0.00934
O15 4 0.987882 0.633434 0.224785 11.00000 0.07294 0.06928 =
0.08490 0.01078 0.01622 0.00713
O12 4 1.190162 0.370315 0.431493 11.00000 0.09679 0.07431 =
0.06589 -0.01018 0.00964 0.00758
O18 4 1.609686 0.557897 0.240068 11.00000 0.07733 0.06011 =
0.09132 -0.01853 0.00530 0.01154
C46 1 0.744385 0.197955 0.354165 11.00000 0.06044 0.02229 =
0.04930 -0.00640 0.02305 -0.00075
O20 4 1.498708 0.349735 0.295521 11.00000 0.08478 0.10932 =
0.09026 0.02216 0.00811 0.01793
C5 1 0.604699 -0.114440 0.370513 11.00000 0.05016 0.02911 =
0.05458 0.00030 0.02116 -0.00071
C49 1 0.649409 0.127636 0.438346 11.00000 0.06110 0.02390 =
0.04680 -0.00491 0.02050 0.00383
N2 3 0.937340 -0.013835 0.291219 11.00000 0.08678 0.04549 =
0.07119 0.00302 0.01450 0.00554
C2 1 0.599630 0.013802 0.444616 11.00000 0.05626 0.02831 =
0.05234 0.00115 0.02437 -0.00214
C48 1 0.592117 0.152314 0.393942 11.00000 0.05481 0.02884 =
0.05297 -0.00433 0.01931 -0.00020
C35 1 0.888738 0.113920 0.127571 11.00000 0.06101 0.03044 =
0.05311 0.00157 0.02278 0.00108
C13 1 0.657256 -0.185768 0.263728 11.00000 0.05003 0.02394 =
0.05971 -0.00368 0.01843 0.00103
C7 1 0.678733 -0.026061 0.452392 11.00000 0.05464 0.03210 =
0.05053 0.00075 0.01536 -0.00116
C15 1 0.638056 -0.194025 0.148311 11.00000 0.05291 0.02917 =
0.06022 -0.00318 0.01227 -0.00206
C16 1 0.743933 -0.194766 0.140767 11.00000 0.05650 0.03027 =
0.06010 -0.01127 0.01877 -0.00214
C38 1 0.827048 0.192215 0.244663 11.00000 0.06196 0.02550 =
0.04954 0.00214 0.01780 -0.00292
C4 1 0.523446 -0.075505 0.364135 11.00000 0.05185 0.03197 =
0.05244 -0.00029 0.01600 0.00008
C24 1 0.828329 -0.129030 0.068104 11.00000 0.05572 0.04231 =
0.04855 -0.01354 0.02287 -0.00486
C40 1 0.951769 0.124933 0.181986 11.00000 0.05538 0.03269 =
0.05584 0.00393 0.02045 0.00047
C29 1 0.925822 -0.104668 0.088035 11.00000 0.05711 0.03976 =
0.04869 -0.00529 0.01880 0.00697
C28 1 0.954467 -0.040408 0.085658 11.00000 0.04951 0.04005 =
0.05237 -0.00588 0.02069 -0.00077
AFIX 43
H28 2 1.020373 -0.023909 0.100209 11.00000 -1.20000
AFIX 0
C37 1 0.763930 0.181547 0.190198 11.00000 0.06465 0.03790 =
0.05284 0.00243 0.01791 0.00970
C27 1 0.889179 -0.000118 0.062613 11.00000 0.05880 0.04079 =
0.04422 -0.00509 0.02398 0.00440
C3 1 0.522434 -0.011821 0.401651 11.00000 0.05305 0.03123 =
0.05374 0.00116 0.01884 0.00329
AFIX 43
H3 2 0.466827 0.014422 0.397289 11.00000 -1.20000
AFIX 0
C17 1 0.804148 -0.191120 0.195708 11.00000 0.05180 0.03355 =
0.06274 -0.00912 0.02080 0.00153
AFIX 43
H17 2 0.875698 -0.191931 0.191414 11.00000 -1.20000
AFIX 0
C51 1 0.799809 0.174939 0.399253 11.00000 0.05295 0.02960 =
0.04954 -0.00551 0.01664 -0.00080
C39 1 0.920960 0.164266 0.239811 11.00000 0.05811 0.03077 =
0.05255 0.00190 0.01572 -0.00522
AFIX 43
H39 2 0.965072 0.171964 0.276357 11.00000 -1.20000
AFIX 0
N1 3 0.556798 0.015737 0.212991 11.00000 0.08845 0.06026 =
0.07935 0.01178 0.02651 0.01088
C18 1 0.762815 -0.186367 0.256148 11.00000 0.05431 0.02956 =
0.05930 -0.00597 0.01267 0.00073
C12 1 0.609540 -0.183160 0.329754 11.00000 0.05244 0.02864 =
0.05789 -0.00232 0.01748 0.00035
AFIX 23
H12A 2 0.539974 -0.202909 0.323444 11.00000 -1.20000
H12B 2 0.649172 -0.209814 0.353586 11.00000 -1.20000
AFIX 0
C47 1 0.639915 0.186686 0.351862 11.00000 0.06414 0.02820 =
0.05045 -0.00170 0.01781 0.00343
AFIX 43
H47 2 0.600491 0.202552 0.321292 11.00000 -1.20000
AFIX 0
C26 1 0.793363 -0.026154 0.039899 11.00000 0.05802 0.04841 =
0.05014 -0.00684 0.01547 0.00730
C14 1 0.597816 -0.189637 0.209418 11.00000 0.05727 0.02882 =
0.06061 -0.00297 0.01757 -0.00230
AFIX 43
H14 2 0.526283 -0.189289 0.213953 11.00000 -1.20000
AFIX 0
C107 1 1.509726 0.418435 0.148354 11.00000 0.06285 0.03407 =
0.07621 -0.01222 0.02052 0.00864
C6 1 0.680687 -0.089811 0.415169 11.00000 0.05633 0.02837 =
0.05510 0.00197 0.01496 0.00403
AFIX 43
H6 2 0.735134 -0.116518 0.420730 11.00000 -1.20000
AFIX 0
C1 1 0.599791 0.084572 0.480244 11.00000 0.05494 0.03143 =
0.04883 0.00020 0.02228 0.00237
AFIX 23
H1A 2 0.637724 0.089934 0.521516 11.00000 -1.20000
H1B 2 0.529373 0.097643 0.490016 11.00000 -1.20000
AFIX 0
C50 1 0.753254 0.139848 0.441212 11.00000 0.05577 0.02867 =
0.04836 -0.00425 0.01591 0.00140
AFIX 43
H50 2 0.793069 0.124317 0.471825 11.00000 -1.20000
AFIX 0
C88 1 1.252179 0.696874 0.253150 11.00000 0.06027 0.02711 =
0.08624 0.00268 0.01782 0.00198
C25 1 0.764643 -0.089877 0.043506 11.00000 0.05247 0.04800 =
0.05147 -0.01031 0.01139 0.00357
AFIX 43
H25 2 0.699089 -0.106698 0.028505 11.00000 -1.20000
AFIX 0
C45 1 0.795396 0.235347 0.307350 11.00000 0.06838 0.02429 =
0.05400 -0.00168 0.02243 -0.00163
AFIX 23
H45A 2 0.748017 0.267508 0.297519 11.00000 -1.20000
H45B 2 0.856053 0.259841 0.328790 11.00000 -1.20000
AFIX 0
C112 1 1.434710 0.378033 0.111899 11.00000 0.07233 0.03792 =
0.07194 -0.00815 0.02085 0.00332
C85 1 1.081230 0.665657 0.321027 11.00000 0.06941 0.03196 =
0.07669 0.00311 0.02703 0.01283
C63 1 1.258205 0.293406 0.264011 11.00000 0.08882 0.03159 =
0.06567 0.00427 0.02504 0.01537
C74 1 0.994443 0.444995 0.370352 11.00000 0.07447 0.03041 =
0.06291 -0.00368 0.02524 -0.00589
C77 1 0.989234 0.577319 0.363316 11.00000 0.05556 0.03847 =
0.08017 -0.00237 0.02577 -0.00057
C79 1 0.938496 0.463299 0.322837 11.00000 0.06302 0.04280 =
0.06765 -0.00648 0.02077 -0.01166
C23 1 0.792327 -0.196301 0.075723 11.00000 0.06203 0.03659 =
0.05931 -0.01021 0.01955 -0.00313
AFIX 23
H23A 2 0.850610 -0.225171 0.070992 11.00000 -1.20000
H23B 2 0.742474 -0.214746 0.041087 11.00000 -1.20000
AFIX 0
C36 1 0.795155 0.142588 0.132480 11.00000 0.06473 0.04174 =
0.04690 0.00260 0.01656 0.00507
AFIX 43
H36 2 0.751493 0.135506 0.095743 11.00000 -1.20000
AFIX 0
C34 1 0.919764 0.070168 0.064763 11.00000 0.06709 0.03769 =
0.05052 0.00118 0.02235 0.00596
AFIX 23
H34A 2 0.887504 0.084507 0.028123 11.00000 -1.20000
H34B 2 0.994157 0.074317 0.060116 11.00000 -1.20000
AFIX 0
C98 1 1.534737 0.578223 0.205136 11.00000 0.07035 0.03915 =
0.07322 -0.00609 0.01802 0.00782
C66 1 1.091458 0.343837 0.336410 11.00000 0.08006 0.02814 =
0.06514 -0.00139 0.01827 -0.00428
C99 1 1.508326 0.536766 0.145807 11.00000 0.06603 0.03523 =
0.07757 -0.00960 0.02961 0.00365
C87 1 1.257284 0.703838 0.319728 11.00000 0.05914 0.03435 =
0.07533 -0.00697 0.02316 0.00070
C67 1 1.080295 0.318468 0.270706 11.00000 0.08935 0.03237 =
0.05641 -0.00219 0.02231 -0.00749
AFIX 43
H67 2 1.016056 0.318338 0.250332 11.00000 -1.20000
AFIX 0
C90 1 1.076036 0.657512 0.254536 11.00000 0.05868 0.03443 =
0.08474 0.00481 0.01424 0.00629
C76 1 1.044682 0.558514 0.411511 11.00000 0.06901 0.03708 =
0.06978 -0.00721 0.02514 -0.00836
C96 1 1.403448 0.651219 0.189516 11.00000 0.06788 0.03298 =
0.07013 -0.00187 0.02448 -0.00552
C109 1 1.479591 0.359910 0.235367 11.00000 0.07250 0.05577 =
0.08030 0.00624 0.01572 0.02372
C101 1 1.377874 0.610253 0.130443 11.00000 0.06646 0.05477 =
0.06721 0.00642 0.02221 0.00141
C110 1 1.405634 0.320183 0.197985 11.00000 0.07932 0.04107 =
0.07997 -0.00240 0.02282 0.01892
C41 1 1.116866 0.111734 0.225721 11.00000 0.05743 0.04806 =
0.08731 -0.00080 0.00604 0.00147
AFIX 23
H41A 2 1.091693 0.095231 0.263477 11.00000 -1.20000
H41B 2 1.129701 0.159493 0.238863 11.00000 -1.20000
AFIX 0
C54 1 0.426483 0.172189 0.357251 11.00000 0.06000 0.04723 =
0.08116 0.01422 0.01578 0.00549
AFIX 23
H54A 2 0.438062 0.155273 0.310754 11.00000 -1.20000
H54B 2 0.441379 0.219869 0.367215 11.00000 -1.20000
AFIX 0
C65 1 1.184278 0.344099 0.365965 11.00000 0.09291 0.04159 =
0.05910 -0.00100 0.01902 0.00302
C30 1 1.093450 -0.129459 0.116536 11.00000 0.05448 0.05428 =
0.06759 0.00497 0.01116 0.00483
AFIX 23
H30A 2 1.105107 -0.092202 0.153409 11.00000 -1.20000
H30B 2 1.119650 -0.116785 0.077031 11.00000 -1.20000
AFIX 0
C111 1 1.383132 0.328569 0.136905 11.00000 0.07561 0.03045 =
0.07828 -0.01111 0.02086 0.00597
AFIX 43
H111 2 1.332835 0.301076 0.111460 11.00000 -1.20000
AFIX 0
C78 1 0.936286 0.529914 0.318938 11.00000 0.05437 0.05208 =
0.07231 -0.00076 0.01894 0.00164
AFIX 43
H78 2 0.898109 0.542079 0.285558 11.00000 -1.20000
AFIX 0
C68 1 1.163395 0.293063 0.234339 11.00000 0.09589 0.03131 =
0.06540 -0.00370 0.02513 -0.00414
C89 1 1.162457 0.674602 0.220761 11.00000 0.07162 0.03575 =
0.07786 0.00430 0.01673 0.01021
AFIX 43
H89 2 1.158415 0.670647 0.175347 11.00000 -1.20000
AFIX 0
C19 1 0.926030 -0.190813 0.305184 11.00000 0.05558 0.04131 =
0.06983 -0.00308 0.01460 0.00787
AFIX 23
H19A 2 0.956714 -0.159689 0.280802 11.00000 -1.20000
H19B 2 0.938784 -0.235686 0.281639 11.00000 -1.20000
AFIX 0
C100 1 1.430809 0.552683 0.109515 11.00000 0.07878 0.04281 =
0.06627 -0.00461 0.02437 -0.00150
AFIX 43
H100 2 1.412459 0.524469 0.069620 11.00000 -1.20000
AFIX 0
C10 1 0.356493 -0.069141 0.322768 11.00000 0.05441 0.04981 =
0.07239 -0.00490 0.00788 0.00822
AFIX 23
H10A 2 0.369153 -0.026459 0.310680 11.00000 -1.20000
H10B 2 0.327832 -0.061420 0.366667 11.00000 -1.20000
AFIX 0
C86 1 1.172276 0.689296 0.353284 11.00000 0.06305 0.03422 =
0.07788 -0.00194 0.02375 0.00134
AFIX 43
H86 2 1.175917 0.695488 0.398938 11.00000 -1.20000
AFIX 0
C8 1 0.826281 -0.039476 0.513125 11.00000 0.06547 0.05748 =
0.08016 -0.01223 0.00063 0.01400
AFIX 23
H8A 2 0.867483 -0.057626 0.475159 11.00000 -1.20000
H8B 2 0.792472 -0.076182 0.528592 11.00000 -1.20000
AFIX 0
C75 1 1.047599 0.493109 0.415857 11.00000 0.07466 0.04053 =
0.06399 -0.00419 0.02161 -0.00458
AFIX 43
H75 2 1.085429 0.481154 0.449497 11.00000 -1.20000
AFIX 0
C52 1 0.960172 0.181758 0.454984 11.00000 0.05379 0.06749 =
0.08282 0.02484 0.01773 0.01029
AFIX 23
H52A 2 0.960718 0.135475 0.458587 11.00000 -1.20000
H52B 2 0.929667 0.207232 0.494447 11.00000 -1.20000
AFIX 0
C106 1 1.561568 0.473108 0.122967 11.00000 0.06282 0.03960 =
0.08807 -0.01631 0.02357 -0.00081
AFIX 23
H10C 2 1.561182 0.461933 0.075224 11.00000 -1.20000
H10D 2 1.633025 0.478571 0.138084 11.00000 -1.20000
AFIX 0
C97 1 1.480754 0.634798 0.225794 11.00000 0.06682 0.03885 =
0.07347 -0.01243 0.02199 -0.00211
AFIX 43
H97 2 1.498115 0.662627 0.266077 11.00000 -1.20000
AFIX 0
C84 1 0.990483 0.648152 0.358813 11.00000 0.05614 0.04325 =
0.08339 -0.00017 0.02435 0.00202
AFIX 23
H84A 2 0.992982 0.675876 0.402787 11.00000 -1.20000
H84B 2 0.927312 0.656948 0.337381 11.00000 -1.20000
AFIX 0
C95 1 1.343645 0.711613 0.214984 11.00000 0.06753 0.04339 =
0.07177 0.00096 0.02730 -0.00085
AFIX 23
H95A 2 1.388459 0.744883 0.242879 11.00000 -1.20000
H95B 2 1.320903 0.730063 0.178231 11.00000 -1.20000
AFIX 0
C64 1 1.267412 0.318305 0.329396 11.00000 0.08812 0.04302 =
0.07631 0.00953 0.02142 0.01244
AFIX 43
H64 2 1.331231 0.318026 0.350163 11.00000 -1.20000
AFIX 0
C43 1 0.610935 0.212146 0.142273 11.00000 0.07811 0.05772 =
0.06736 0.00611 0.01418 0.02058
AFIX 23
H43A 2 0.654877 0.213224 0.104753 11.00000 -1.20000
H43B 2 0.570782 0.251877 0.150053 11.00000 -1.20000
AFIX 0
C113 1 1.340671 0.348352 0.011330 11.00000 0.07363 0.04080 =
0.08608 -0.00235 0.01430 -0.00983
AFIX 23
H11D 2 1.272452 0.354939 0.030210 11.00000 -1.20000
H11E 2 1.356786 0.301989 0.007352 11.00000 -1.20000
AFIX 0
C21 1 0.476143 -0.213142 0.096038 11.00000 0.05499 0.08244 =
0.06986 0.01368 0.01358 0.00264
AFIX 23
H21A 2 0.441771 -0.175451 0.121899 11.00000 -1.20000
H21B 2 0.465322 -0.250848 0.116915 11.00000 -1.20000
AFIX 0
C108 1 1.531736 0.408166 0.209140 11.00000 0.06794 0.05995 =
0.08219 -0.00895 0.01592 0.01746
AFIX 43
H108 2 1.583728 0.434474 0.234132 11.00000 -1.20000
AFIX 0
C73 1 1.002185 0.373864 0.374342 11.00000 0.08122 0.03585 =
0.06015 -0.00228 0.02468 -0.00694
AFIX 23
H73A 2 1.009979 0.370693 0.420037 11.00000 -1.20000
H73B 2 0.939002 0.349362 0.357100 11.00000 -1.20000
AFIX 0
C82 1 1.164250 0.590394 0.499703 11.00000 0.08578 0.05268 =
0.07107 -0.01524 0.02003 -0.00288
AFIX 23
H82A 2 1.218395 0.563434 0.477168 11.00000 -1.20000
H82B 2 1.127351 0.565173 0.527588 11.00000 -1.20000
AFIX 0
C20 1 0.971186 -0.179145 0.371382 11.00000 0.06411 0.05666 =
0.08234 -0.00871 0.00228 0.01702
AFIX 137
H20A 2 1.043951 -0.186727 0.368490 11.00000 -1.50000
H20B 2 0.938419 -0.209036 0.395631 11.00000 -1.50000
H20C 2 0.960867 -0.134003 0.393532 11.00000 -1.50000
AFIX 0
C80 1 0.836304 0.428915 0.226132 11.00000 0.07406 0.05871 =
0.08383 0.00448 0.01145 -0.00674
AFIX 23
H80A 2 0.883627 0.451471 0.201132 11.00000 -1.20000
H80B 2 0.780162 0.458055 0.241171 11.00000 -1.20000
AFIX 0
C69 1 1.061366 0.268713 0.137524 11.00000 0.09469 0.05847 =
0.06551 -0.00292 0.02451 -0.01254
AFIX 23
H69A 2 1.041209 0.314238 0.140714 11.00000 -1.20000
H69B 2 1.008930 0.245473 0.158414 11.00000 -1.20000
AFIX 0
C93 1 1.358478 0.726909 0.417226 11.00000 0.07706 0.06266 =
0.07317 -0.01159 0.02701 -0.00511
AFIX 23
H93A 2 1.339285 0.683597 0.426147 11.00000 -1.20000
H93B 2 1.311989 0.759099 0.441078 11.00000 -1.20000
AFIX 0
C102 1 1.275115 0.592150 0.034046 11.00000 0.10832 0.08537 =
0.07208 -0.00173 0.00572 0.02143
AFIX 23
H10E 2 1.257130 0.546514 0.036591 11.00000 -1.20000
H10F 2 1.334801 0.591923 0.005900 11.00000 -1.20000
AFIX 0
C57 1 0.646000 -0.010809 0.184313 11.00000 0.07142 0.08219 =
0.09293 -0.00655 0.01294 0.01109
AFIX 23
H57A 2 0.654161 0.003795 0.143070 11.00000 -1.20000
H57B 2 0.634968 -0.058816 0.173415 11.00000 -1.20000
AFIX 0
C31 1 1.146051 -0.188752 0.128433 11.00000 0.06859 0.06463 =
0.10467 0.00591 0.00317 0.01294
AFIX 137
H31A 2 1.124994 -0.226913 0.095192 11.00000 -1.50000
H31B 2 1.127616 -0.196496 0.171010 11.00000 -1.50000
H31C 2 1.219615 -0.181253 0.126801 11.00000 -1.50000
AFIX 0
C62 1 1.349280 0.266958 0.224916 11.00000 0.09613 0.04004 =
0.08738 0.00574 0.03006 0.01946
AFIX 23
H62A 2 1.326371 0.231202 0.188839 11.00000 -1.20000
H62B 2 1.395987 0.248764 0.252631 11.00000 -1.20000
AFIX 0
C55 1 0.318516 0.157127 0.374301 11.00000 0.05982 0.07986 =
0.11694 0.03382 0.01389 0.00601
AFIX 137
H55A 2 0.272138 0.179732 0.351049 11.00000 -1.50000
H55B 2 0.309410 0.171894 0.420852 11.00000 -1.50000
H55C 2 0.303935 0.109979 0.362064 11.00000 -1.50000
AFIX 0
C83 1 1.209391 0.654033 0.539879 11.00000 0.09423 0.06557 =
0.07789 -0.01078 0.01888 -0.02087
AFIX 137
H83A 2 1.255317 0.674705 0.513216 11.00000 -1.50000
H83B 2 1.247099 0.644914 0.576699 11.00000 -1.50000
H83C 2 1.154783 0.683402 0.555557 11.00000 -1.50000
AFIX 0
C81 1 0.795080 0.365502 0.184354 11.00000 0.07725 0.07215 =
0.09133 -0.00722 0.00651 -0.00234
AFIX 137
H81A 2 0.758659 0.374759 0.147116 11.00000 -1.50000
H81B 2 0.748628 0.343496 0.209615 11.00000 -1.50000
H81C 2 0.851307 0.337263 0.169328 11.00000 -1.50000
AFIX 0
C104 1 1.647837 0.598161 0.298209 11.00000 0.08150 0.06394 =
0.10136 -0.01975 0.00250 0.01316
AFIX 23
H10G 2 1.686509 0.571458 0.322499 11.00000 -1.20000
H10H 2 1.590382 0.616158 0.325171 11.00000 -1.20000
AFIX 0
C94 1 1.465659 0.745703 0.439247 11.00000 0.07818 0.07536 =
0.07079 -0.00567 0.02285 -0.00640
AFIX 137
H94A 2 1.511102 0.712899 0.416574 11.00000 -1.50000
H94B 2 1.471271 0.748183 0.485814 11.00000 -1.50000
H94C 2 1.484604 0.788301 0.429735 11.00000 -1.50000
AFIX 0
C22 1 0.433458 -0.229135 0.029041 11.00000 0.06446 0.11518 =
0.07654 0.02037 0.00392 0.00808
AFIX 137
H22A 2 0.468630 -0.266008 0.003584 11.00000 -1.50000
H22B 2 0.442699 -0.191151 0.009175 11.00000 -1.50000
H22C 2 0.361017 -0.240745 0.030373 11.00000 -1.50000
AFIX 0
C60 1 0.849370 0.012973 0.321034 11.00000 0.07102 0.12573 =
0.08940 0.01007 0.01057 0.02333
AFIX 23
H60A 2 0.862235 0.060757 0.333789 11.00000 -1.20000
H60B 2 0.840802 -0.003366 0.361328 11.00000 -1.20000
AFIX 0
C53 1 1.066632 0.207522 0.447131 11.00000 0.05767 0.11992 =
0.10214 0.04623 0.01243 0.00135
AFIX 137
H53A 2 1.097968 0.179670 0.410026 11.00000 -1.50000
H53B 2 1.106505 0.207475 0.486209 11.00000 -1.50000
H53C 2 1.064558 0.252152 0.440058 11.00000 -1.50000
AFIX 0
C91 1 0.979576 0.621660 0.155890 11.00000 0.07299 0.12358 =
0.09203 0.02414 0.00239 0.00805
AFIX 23
H91A 2 0.992254 0.663218 0.141569 11.00000 -1.20000
H91B 2 1.032094 0.591265 0.136753 11.00000 -1.20000
AFIX 0
C44 1 0.541135 0.153485 0.127302 11.00000 0.08474 0.07034 =
0.08567 0.00463 0.01618 0.00794
AFIX 137
H44A 2 0.496819 0.156390 0.090901 11.00000 -1.50000
H44B 2 0.499829 0.151167 0.165120 11.00000 -1.50000
H44C 2 0.580765 0.114245 0.116019 11.00000 -1.50000
AFIX 0
C114 1 1.343308 0.366260 -0.053836 11.00000 0.10903 0.07368 =
0.09278 0.01769 -0.00323 -0.02161
AFIX 137
H11F 2 1.296290 0.337051 -0.083372 11.00000 -1.50000
H11G 2 1.412142 0.361959 -0.070896 11.00000 -1.50000
H11H 2 1.323209 0.411426 -0.049654 11.00000 -1.50000
AFIX 0
C61 1 1.009678 -0.035204 0.267043 11.00000 0.09334 0.07637 =
0.09753 0.00859 0.03080 0.01993
C9 1 0.893404 0.000836 0.566025 11.00000 0.07741 0.08939 =
0.10423 -0.02996 -0.01356 0.02557
AFIX 137
H9A 2 0.928104 0.036226 0.549846 11.00000 -1.50000
H9B 2 0.943745 -0.026978 0.579420 11.00000 -1.50000
H9C 2 0.851770 0.019327 0.603018 11.00000 -1.50000
AFIX 0
C11 1 0.284206 -0.111195 0.275470 11.00000 0.06760 0.06838 =
0.12306 -0.02577 -0.01368 0.01822
AFIX 137
H11A 2 0.313978 -0.119210 0.232397 11.00000 -1.50000
H11B 2 0.220425 -0.088976 0.274615 11.00000 -1.50000
H11C 2 0.271020 -0.152857 0.288516 11.00000 -1.50000
AFIX 0
C42 1 1.211950 0.078975 0.201116 11.00000 0.05577 0.10110 =
0.14045 -0.01233 0.01223 0.01882
AFIX 137
H42A 2 1.236171 0.095966 0.163960 11.00000 -1.50000
H42B 2 1.197978 0.031825 0.187994 11.00000 -1.50000
H42C 2 1.263927 0.087696 0.235290 11.00000 -1.50000
AFIX 0
C70 1 1.072177 0.235547 0.068426 11.00000 0.11747 0.10974 =
0.06826 -0.01784 0.03106 -0.02533
AFIX 137
H70A 2 1.007627 0.235871 0.045545 11.00000 -1.50000
H70B 2 1.091077 0.190372 0.065925 11.00000 -1.50000
H70C 2 1.124917 0.258648 0.048499 11.00000 -1.50000
AFIX 0
C115 1 1.570874 0.394924 0.337886 11.00000 0.09662 0.18479 =
0.10869 0.07019 -0.02087 -0.01487
AFIX 23
H11I 2 1.640950 0.386803 0.322731 11.00000 -1.20000
H11J 2 1.556087 0.440579 0.336730 11.00000 -1.20000
AFIX 0
C32 1 0.654959 -0.011780 -0.027588 11.00000 0.13894 0.09281 =
0.10669 -0.01085 -0.03835 0.02239
AFIX 23
H32A 2 0.598757 -0.029662 -0.004886 11.00000 -1.20000
H32B 2 0.681166 -0.047834 -0.060500 11.00000 -1.20000
AFIX 0
C59 1 0.750098 0.001515 0.285271 11.00000 0.13940 0.11429 =
0.11028 -0.01737 0.07477 0.00656
AFIX 23
H59A 2 0.722442 -0.042069 0.288971 11.00000 -1.20000
H59B 2 0.702959 0.033935 0.308002 11.00000 -1.20000
AFIX 0
C71 1 1.281829 0.373925 0.464683 11.00000 0.11534 0.15354 =
0.07500 0.00152 0.00121 0.01221
AFIX 23
H71A 2 1.332315 0.400909 0.446394 11.00000 -1.20000
H71B 2 1.308165 0.329735 0.460795 11.00000 -1.20000
AFIX 0
C56 1 0.485424 0.037985 0.236710 11.00000 0.09833 0.10426 =
0.11176 0.03233 0.04094 0.03172
C105 1 1.714199 0.652414 0.285940 11.00000 0.07201 0.06166 =
0.19721 -0.00833 0.00636 0.00240
AFIX 137
H10I 2 1.771127 0.634780 0.259199 11.00000 -1.50000
H10J 2 1.740099 0.678504 0.327063 11.00000 -1.50000
H10K 2 1.675418 0.679967 0.263416 11.00000 -1.50000
AFIX 0
C58 1 0.747804 0.004220 0.221792 11.00000 0.13847 0.14902 =
0.08906 -0.01837 0.05744 0.01196
AFIX 23
H58A 2 0.797439 -0.026607 0.199381 11.00000 -1.20000
H58B 2 0.772148 0.048553 0.218274 11.00000 -1.20000
AFIX 0
C103 1 1.189093 0.620568 0.006363 11.00000 0.11540 0.13720 =
0.08684 0.00584 0.00060 0.02114
AFIX 137
H10L 2 1.166535 0.591392 -0.033992 11.00000 -1.50000
H10M 2 1.210545 0.663124 -0.002291 11.00000 -1.50000
H10N 2 1.133138 0.626037 0.037010 11.00000 -1.50000
AFIX 0
C33 1 0.617263 0.039700 -0.059298 11.00000 0.14898 0.11427 =
0.11882 0.00610 -0.04644 0.04545
AFIX 137
H33A 2 0.670320 0.052749 -0.086778 11.00000 -1.50000
H33B 2 0.599362 0.077592 -0.026302 11.00000 -1.50000
H33C 2 0.557245 0.022712 -0.085728 11.00000 -1.50000
AFIX 0
C72 1 1.263695 0.404676 0.535870 11.00000 0.13207 0.25637 =
0.07871 -0.01112 -0.00353 0.02108
AFIX 137
H72A 2 1.223653 0.443531 0.538701 11.00000 -1.50000
H72B 2 1.328985 0.417057 0.558049 11.00000 -1.50000
H72C 2 1.226876 0.373062 0.556282 11.00000 -1.50000
AFIX 0
C92 1 0.884991 0.595455 0.133700 11.00000 0.13605 0.26617 =
0.12035 0.03988 -0.02291 -0.00699
AFIX 137
H92A 2 0.889162 0.574078 0.088084 11.00000 -1.50000
H92B 2 0.836574 0.630358 0.138534 11.00000 -1.50000
H92C 2 0.862306 0.563385 0.158782 11.00000 -1.50000
AFIX 0
C116 1 1.561280 0.384667 0.403401 11.00000 0.13540 0.23320 =
0.14249 -0.00842 -0.01112 0.01669
AFIX 137
H11K 2 1.580172 0.340232 0.404700 11.00000 -1.50000
H11L 2 1.491002 0.390755 0.417344 11.00000 -1.50000
H11M 2 1.606202 0.416103 0.432302 11.00000 -1.50000
AFIX 0
N4 3 1.116185 0.453249 0.122578 11.00000 0.10700 0.08145 =
0.35261 0.07920 0.04078 0.01134
C117 1 1.430658 0.559516 0.407957 11.00000 0.16258 0.14308 =
0.30931 0.02272 0.08453 0.02278
N3 3 1.376395 0.533874 0.370118 11.00000 0.13387 0.09240 =
0.27985 0.02918 0.11379 0.02549
C121 1 1.194636 0.481816 0.164345 11.00000 0.18176 0.30379 =
0.32504 0.09678 0.02941 -0.08510
AFIX 23
H12C 2 1.197171 0.528871 0.163566 11.00000 -1.20000
H12D 2 1.258199 0.464077 0.144582 11.00000 -1.20000
AFIX 0
C118 1 1.300419 0.497433 0.331840 11.00000 0.32753 0.30362 =
0.34789 0.14640 -0.01086 -0.15680
AFIX 23
H11N 2 1.236478 0.502985 0.356251 11.00000 -1.20000
H11O 2 1.316751 0.450881 0.325612 11.00000 -1.20000
AFIX 0
C122 1 1.066414 0.429491 0.079582 11.00000 0.16906 0.17359 =
0.38332 0.06047 0.01001 -0.02413
C119 1 1.282195 0.510794 0.271351 11.00000 0.20328 0.09856 =
0.28709 0.03728 0.07504 0.01038
AFIX 23
H11P 2 1.345578 0.502624 0.246699 11.00000 -1.20000
H11Q 2 1.271641 0.558193 0.278039 11.00000 -1.20000
AFIX 0
C120 1 1.199424 0.477697 0.229165 11.00000 0.21025 0.08014 =
0.31186 0.05022 0.06361 0.00158
AFIX 23
H12E 2 1.200246 0.430801 0.230389 11.00000 -1.20000
H12F 2 1.135192 0.494068 0.249074 11.00000 -1.20000
AFIX 0
HKLF 4
REM etp5a+c4dincdcm-meoh-150k_a.res in P-1
REM wR2 = 0.3433, GooF = S = 1.293, Restrained GooF = 1.295 for all data
REM R1 = 0.1103 for 15041 Fo > 4sig(Fo) and 0.1333 for all 21044 data
REM 1335 parameters refined using 40 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 0.908, deepest hole -0.370, 1-sigma level 0.104
Q1 1 0.8182 -0.0043 0.2569 11.00000 0.05 0.91
Q2 1 1.5987 0.6000 0.2158 11.00000 0.05 0.84
Q3 1 0.6704 0.0028 0.2473 11.00000 0.05 0.83
Q4 1 1.1251 0.4738 0.1974 11.00000 0.05 0.68
Q5 1 0.8834 0.1991 0.3652 11.00000 0.05 0.66
Q6 1 1.3710 0.6563 0.1456 11.00000 0.05 0.62
Q7 1 1.5434 0.3854 0.2762 11.00000 0.05 0.62
Q8 1 0.7297 0.0080 -0.0447 11.00000 0.05 0.61
Q9 1 0.7140 -0.0369 0.2241 11.00000 0.05 0.60
Q10 1 0.7891 -0.2019 0.2846 11.00000 0.05 0.60
Q11 1 1.0583 0.6144 0.4053 11.00000 0.05 0.58
Q12 1 1.3147 0.7326 0.3030 11.00000 0.05 0.57
Q13 1 1.3508 0.5305 0.3075 11.00000 0.05 0.57
Q14 1 0.8815 0.3818 0.2364 11.00000 0.05 0.56
Q15 1 0.6224 -0.1877 0.1187 11.00000 0.05 0.55
;
_shelx_res_checksum 32169
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.910
_oxdiff_exptl_absorpt_empirical_full_min 0.576
#######################################################################
#
# 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_etp5a+c8dincdcm-meoh-150k
_database_code_depnum_ccdc_archive 'CCDC 2167170'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record
;
2022-04-18 deposited with the CCDC. 2022-05-31 downloaded from the CCDC.
;
_audit_creation_date 2022-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C55 H70 O10, C10 H16 N2'
_chemical_formula_sum 'C65 H86 N2 O10'
_chemical_formula_weight 1055.35
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 1 21/n 1'
_space_group_name_Hall '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 13.31350(9)
_cell_length_b 22.57704(13)
_cell_length_c 20.66232(13)
_cell_angle_alpha 90
_cell_angle_beta 102.1000(6)
_cell_angle_gamma 90
_cell_volume 6072.69(7)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 40119
_cell_measurement_temperature 150.01(10)
_cell_measurement_theta_max 68.3000
_cell_measurement_theta_min 2.8980
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 0.612
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.45567
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.154
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 2280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 5 0.0912
-3 5 5 0.0900
0 2 5 0.0708
0 -1 0 0.0905
-5 1 -5 0.0735
1 -4 -5 0.0475
0 5 -2 0.0563
-5 1 3 0.0878
0 -1 5 0.0767
4 5 2 0.0944
-1 0 0 0.0920
0 5 1 0.0668
4 -5 0 0.1142
2 1 -5 0.0805
-2 5 -5 0.0773
5 1 -4 0.0812
-4 1 5 0.0880
0 -5 4 0.0880
_exptl_crystal_size_max 0.221
_exptl_crystal_size_mid 0.161
_exptl_crystal_size_min 0.134
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0570
_diffrn_reflns_av_unetI/netI 0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 27
_diffrn_reflns_limit_k_min -27
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 61927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 68.535
_diffrn_reflns_theta_min 2.935
_diffrn_ambient_temperature 150.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -67.00 24.00 0.50 1.25 -- -40.91 82.00-119.00 182
2 \w 83.00 157.00 0.50 5.00 -- 96.59 82.00-119.00 148
3 \w 32.00 123.00 0.50 5.00 -- 96.59 -82.00 118.00 182
4 \w -53.00 23.00 0.50 1.25 -- -40.91 37.00-120.00 152
5 \w -109.00 -32.00 0.50 1.25 -- -40.91 -25.00 90.00 154
6 \w -114.00 -19.00 0.50 1.25 -- -40.91 -12.00 -90.00 190
7 \w -57.00 22.00 0.50 1.25 -- -40.91 50.00-180.00 158
8 \w -104.00 -21.00 0.50 1.25 -- -40.91 -63.00 30.00 166
9 \w -23.00 53.00 0.50 1.25 -- 40.91 -37.00 150.00 152
10 \w 25.00 104.00 0.50 1.25 -- 40.91 50.00 -30.00 158
11 \w -23.00 71.00 0.50 1.25 -- 40.91 -91.00 -90.00 188
12 \w 14.00 97.00 0.50 1.25 -- 40.91-138.00 30.00 166
13 \w -24.00 67.00 0.50 1.25 -- 40.91 -82.00 118.00 182
14 \w 84.00 157.00 0.50 5.00 -- 96.59 96.00-180.00 146
15 \w 87.00 157.00 0.50 5.00 -- 96.59 33.00 -60.00 140
16 \w 87.00 157.00 0.50 5.00 -- 96.59 33.00-180.00 140
17 \w 29.00 105.00 0.50 5.00 -- 96.59 -25.00 -90.00 152
18 \w 87.00 157.00 0.50 5.00 -- 96.59 33.00 150.00 140
19 \w 33.00 118.00 0.50 5.00 -- 96.59 -68.00 -30.00 170
20 \w 34.00 110.00 0.50 5.00 -- 96.59 -42.00 90.00 152
21 \w 31.00 106.00 0.50 5.00 -- 96.59 -33.00 0.00 150
22 \w 34.00 113.00 0.50 5.00 -- 96.59 -50.00-180.00 158
23 \w 78.00 157.00 0.50 5.00 -- 96.59 59.00 30.00 158
24 \w 33.00 118.00 0.50 5.00 -- 96.59 -68.00 120.00 170
25 \w 88.00 157.00 0.50 5.00 -- 96.59 25.00 -30.00 138
26 \w 83.00 157.00 0.50 5.00 -- 96.59 77.00-150.00 148
27 \w 75.00 157.00 0.50 5.00 -- 96.59 68.00-180.00 164
28 \w -104.00 -21.00 0.50 1.25 -- -40.91 -63.00 90.00 166
29 \w -104.00 -21.00 0.50 1.25 -- -40.91 -63.00 150.00 166
30 \w -104.00 -21.00 0.50 1.25 -- -40.91 -63.00 -90.00 166
31 \w -104.00 -21.00 0.50 1.25 -- -40.91 -63.00 -30.00 166
32 \w -97.00 -14.00 0.50 1.25 -- -40.91 138.00 -30.00 166
33 \w -104.00 -21.00 0.50 1.25 -- -40.91 -63.00-180.00 166
34 \w -104.00 -44.00 0.50 1.25 -- -40.91 -63.00 60.00 120
35 \w -104.00 -21.00 0.50 1.25 -- -40.91 -63.00-150.00 166
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source ?
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 9537
_reflns_number_total 11112
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max 0.357
_refine_diff_density_min -0.344
_refine_diff_density_rms 0.048
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.062
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 704
_refine_ls_number_reflns 11112
_refine_ls_number_restraints 3
_refine_ls_R_factor_all 0.0544
_refine_ls_R_factor_gt 0.0480
_refine_ls_restrained_S_all 1.073
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+1.7437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1285
_refine_ls_wR_factor_ref 0.1335
_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. Rigid body (RIGU) restrains
C10, C9
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C18(H18A,H18B), C20(H20A,H20B),
C22(H22A,H22B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C40(H40A,H40B),
C42(H42A,H42B), C44(H44A,H44B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,
H55B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B)
3.b Aromatic/amide H refined with riding coordinates:
C3(H3), C6(H6), C14(H14), C17(H17), C25(H25), C28(H28), C36(H36), C39(H39),
C47(H47), C50(H50)
3.c Idealised Me refined as rotating group:
C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C21(H21A,H21B,
H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C43(H43A,
H43B,H43C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.76835(8) 0.59628(5) 0.90200(6) 0.0333(3) Uani 1 1 d . . . . .
O2 O 0.47245(8) 0.42512(5) 0.81718(6) 0.0367(3) Uani 1 1 d . . . . .
O3 O 0.74106(8) 0.50934(5) 0.67144(5) 0.0360(3) Uani 1 1 d . . . . .
O4 O 0.32149(8) 0.50045(5) 0.57288(6) 0.0356(3) Uani 1 1 d . . . . .
O5 O 0.55842(8) 0.67885(4) 0.52362(5) 0.0285(2) Uani 1 1 d . . . . .
O6 O 0.17551(7) 0.70640(4) 0.58485(5) 0.0253(2) Uani 1 1 d . . . . .
O7 O 0.48959(8) 0.85109(5) 0.65652(5) 0.0259(2) Uani 1 1 d . . . . .
O8 O 0.23023(8) 0.78556(5) 0.82128(5) 0.0298(2) Uani 1 1 d . . . . .
O9 O 0.63639(8) 0.79535(4) 0.89296(5) 0.0264(2) Uani 1 1 d . . . . .
O10 O 0.39891(8) 0.61181(4) 0.95716(5) 0.0275(2) Uani 1 1 d . . . . .
N1 N 0.73424(14) 0.71268(8) 0.72146(8) 0.0517(4) Uani 1 1 d . . . . .
N2 N 0.12479(13) 0.48703(7) 0.82370(9) 0.0521(4) Uani 1 1 d . . . . .
C1 C 0.61374(10) 0.54947(6) 0.91045(6) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.69471(11) 0.55482(6) 0.87694(7) 0.0233(3) Uani 1 1 d . . . . .
C3 C 0.69788(12) 0.51948(6) 0.82260(7) 0.0269(3) Uani 1 1 d . . . . .
H3 H 0.750492 0.524806 0.799824 0.032 Uiso 1 1 calc R U . . .
C4 C 0.62377(11) 0.47606(6) 0.80136(7) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.54618(11) 0.46912(6) 0.83629(7) 0.0241(3) Uani 1 1 d . . . . .
C6 C 0.54075(11) 0.50629(6) 0.88913(7) 0.0222(3) Uani 1 1 d . . . . .
H6 H 0.486494 0.501969 0.910700 0.027 Uiso 1 1 calc R U . . .
C7 C 0.86271(13) 0.59497(8) 0.87935(10) 0.0435(4) Uani 1 1 d . . . . .
H7A H 0.852122 0.609313 0.834177 0.052 Uiso 1 1 calc R U . . .
H7B H 0.889133 0.554852 0.880735 0.052 Uiso 1 1 calc R U . . .
C8 C 0.93694(15) 0.63442(10) 0.92486(13) 0.0594(6) Uani 1 1 d . . . . .
H8A H 1.001233 0.635275 0.910805 0.089 Uiso 1 1 calc R U . . .
H8B H 0.947594 0.619363 0.969227 0.089 Uiso 1 1 calc R U . . .
H8C H 0.909347 0.673790 0.923576 0.089 Uiso 1 1 calc R U . . .
C9 C 0.47659(18) 0.37874(9) 0.86748(10) 0.0561(5) Uani 1 1 d . . . . .
H9A H 0.413571 0.355855 0.857509 0.067 Uiso 1 1 calc R U . . .
H9B H 0.480983 0.397172 0.910386 0.067 Uiso 1 1 calc R U . . .
C10 C 0.5656(2) 0.33818(9) 0.87081(11) 0.0666(6) Uani 1 1 d . . . . .
H10A H 0.561070 0.319311 0.828655 0.100 Uiso 1 1 calc R U . . .
H10B H 0.564839 0.308610 0.904091 0.100 Uiso 1 1 calc R U . . .
H10C H 0.628296 0.360436 0.881819 0.100 Uiso 1 1 calc R U . . .
C11 C 0.62775(13) 0.43901(7) 0.74071(7) 0.0299(3) Uani 1 1 d . . . . .
H11A H 0.591713 0.401956 0.742840 0.036 Uiso 1 1 calc R U . . .
H11B H 0.698662 0.429914 0.739838 0.036 Uiso 1 1 calc R U . . .
C12 C 0.57872(12) 0.47211(6) 0.67810(7) 0.0259(3) Uani 1 1 d . . . . .
C13 C 0.63662(12) 0.50898(7) 0.64617(7) 0.0266(3) Uani 1 1 d . . . . .
C14 C 0.58902(12) 0.54289(6) 0.59223(7) 0.0255(3) Uani 1 1 d . . . . .
H14 H 0.628565 0.567859 0.571867 0.031 Uiso 1 1 calc R U . . .
C15 C 0.48339(11) 0.54019(6) 0.56811(7) 0.0231(3) Uani 1 1 d . . . . .
C16 C 0.42583(12) 0.50197(6) 0.59904(7) 0.0256(3) Uani 1 1 d . . . . .
C17 C 0.47351(12) 0.46841(6) 0.65338(7) 0.0281(3) Uani 1 1 d . . . . .
H17 H 0.434217 0.443050 0.673474 0.034 Uiso 1 1 calc R U . . .
C18 C 0.80452(14) 0.54133(11) 0.63722(11) 0.0566(6) Uani 1 1 d . . . . .
H18A H 0.790381 0.583412 0.638551 0.068 Uiso 1 1 calc R U . . .
H18B H 0.792398 0.528860 0.591317 0.068 Uiso 1 1 calc R U . . .
C19 C 0.91442(17) 0.52859(17) 0.67139(16) 0.1028(12) Uani 1 1 d . . . . .
H19A H 0.925205 0.540824 0.716819 0.154 Uiso 1 1 calc R U . . .
H19B H 0.960236 0.549976 0.649652 0.154 Uiso 1 1 calc R U . . .
H19C H 0.927558 0.486897 0.669364 0.154 Uiso 1 1 calc R U . . .
C20 C 0.26047(14) 0.45882(8) 0.59763(11) 0.0464(5) Uani 1 1 d . . . . .
H20A H 0.266743 0.464279 0.644869 0.056 Uiso 1 1 calc R U . . .
H20B H 0.282210 0.418894 0.589915 0.056 Uiso 1 1 calc R U . . .
C21 C 0.15101(15) 0.46854(9) 0.56183(13) 0.0578(6) Uani 1 1 d . . . . .
H21A H 0.144276 0.458949 0.515852 0.087 Uiso 1 1 calc R U . . .
H21B H 0.132674 0.509263 0.566060 0.087 Uiso 1 1 calc R U . . .
H21C H 0.106304 0.443601 0.580744 0.087 Uiso 1 1 calc R U . . .
C22 C 0.43269(11) 0.57879(6) 0.51057(7) 0.0231(3) Uani 1 1 d . . . . .
H22A H 0.373127 0.558344 0.485306 0.028 Uiso 1 1 calc R U . . .
H22B H 0.480411 0.585229 0.481653 0.028 Uiso 1 1 calc R U . . .
C23 C 0.39947(11) 0.63815(6) 0.53313(6) 0.0202(3) Uani 1 1 d . . . . .
C24 C 0.46328(10) 0.68770(6) 0.53889(7) 0.0204(3) Uani 1 1 d . . . . .
C25 C 0.42986(10) 0.74205(6) 0.55783(6) 0.0199(3) Uani 1 1 d . . . . .
H25 H 0.472638 0.774897 0.560271 0.024 Uiso 1 1 calc R U . . .
C26 C 0.33325(10) 0.74824(6) 0.57327(6) 0.0185(3) Uani 1 1 d . . . . .
C27 C 0.27035(10) 0.69842(6) 0.56882(6) 0.0199(3) Uani 1 1 d . . . . .
C28 C 0.30338(11) 0.64443(6) 0.54868(7) 0.0213(3) Uani 1 1 d . . . . .
H28 H 0.260193 0.611704 0.545526 0.026 Uiso 1 1 calc R U . . .
C29 C 0.62942(11) 0.72679(7) 0.53380(8) 0.0272(3) Uani 1 1 d . . . . .
H29A H 0.638801 0.741313 0.578852 0.033 Uiso 1 1 calc R U . . .
H29B H 0.604283 0.759046 0.503751 0.033 Uiso 1 1 calc R U . . .
C30 C 0.72938(12) 0.70361(8) 0.52089(10) 0.0403(4) Uani 1 1 d . . . . .
H30A H 0.719258 0.689849 0.476027 0.060 Uiso 1 1 calc R U . . .
H30B H 0.753018 0.671449 0.550585 0.060 Uiso 1 1 calc R U . . .
H30C H 0.779620 0.734731 0.527828 0.060 Uiso 1 1 calc R U . . .
C31 C 0.10380(11) 0.65889(7) 0.56978(8) 0.0295(3) Uani 1 1 d . . . . .
H31A H 0.127928 0.624750 0.597144 0.035 Uiso 1 1 calc R U . . .
H31B H 0.095622 0.647521 0.523695 0.035 Uiso 1 1 calc R U . . .
C32 C 0.00334(13) 0.68018(8) 0.58323(11) 0.0442(4) Uani 1 1 d . . . . .
H32A H -0.018318 0.714940 0.557292 0.066 Uiso 1 1 calc R U . . .
H32B H 0.011592 0.689520 0.629374 0.066 Uiso 1 1 calc R U . . .
H32C H -0.047515 0.649688 0.571637 0.066 Uiso 1 1 calc R U . . .
C33 C 0.29898(10) 0.80757(6) 0.59548(6) 0.0202(3) Uani 1 1 d . . . . .
H33A H 0.329315 0.839196 0.574197 0.024 Uiso 1 1 calc R U . . .
H33B H 0.224877 0.810825 0.582031 0.024 Uiso 1 1 calc R U . . .
C34 C 0.33057(10) 0.81436(6) 0.66993(6) 0.0190(3) Uani 1 1 d . . . . .
C35 C 0.42776(11) 0.83583(6) 0.69951(7) 0.0204(3) Uani 1 1 d . . . . .
C36 C 0.45751(11) 0.83902(6) 0.76823(7) 0.0208(3) Uani 1 1 d . . . . .
H36 H 0.522472 0.853299 0.787358 0.025 Uiso 1 1 calc R U . . .
C37 C 0.39163(11) 0.82119(6) 0.80877(7) 0.0202(3) Uani 1 1 d . . . . .
C38 C 0.29377(11) 0.80138(6) 0.77915(7) 0.0216(3) Uani 1 1 d . . . . .
C39 C 0.26448(10) 0.79757(6) 0.71053(7) 0.0210(3) Uani 1 1 d . . . . .
H39 H 0.199347 0.783502 0.691467 0.025 Uiso 1 1 calc R U . . .
C40 C 0.58659(11) 0.87863(7) 0.68189(7) 0.0286(3) Uani 1 1 d . . . . .
H40A H 0.631734 0.851766 0.711089 0.034 Uiso 1 1 calc R U . . .
H40B H 0.577597 0.914167 0.706437 0.034 Uiso 1 1 calc R U . . .
C41 C 0.63095(14) 0.89375(8) 0.62255(8) 0.0401(4) Uani 1 1 d . . . . .
H41A H 0.586354 0.921159 0.594786 0.060 Uiso 1 1 calc R U . . .
H41B H 0.637278 0.858324 0.598018 0.060 Uiso 1 1 calc R U . . .
H41C H 0.697467 0.911407 0.637040 0.060 Uiso 1 1 calc R U . . .
C42 C 0.12594(13) 0.77187(10) 0.79200(8) 0.0453(5) Uani 1 1 d . . . . .
H42A H 0.122552 0.736650 0.764742 0.054 Uiso 1 1 calc R U . . .
H42B H 0.094525 0.804431 0.764390 0.054 Uiso 1 1 calc R U . . .
C43 C 0.07071(15) 0.76159(14) 0.84773(10) 0.0742(8) Uani 1 1 d . . . . .
H43A H 0.001639 0.748909 0.829869 0.111 Uiso 1 1 calc R U . . .
H43B H 0.069376 0.797745 0.872000 0.111 Uiso 1 1 calc R U . . .
H43C H 0.105966 0.731591 0.876795 0.111 Uiso 1 1 calc R U . . .
C44 C 0.42866(11) 0.81971(6) 0.88339(6) 0.0214(3) Uani 1 1 d . . . . .
H44A H 0.479504 0.850568 0.896684 0.026 Uiso 1 1 calc R U . . .
H44B H 0.371326 0.827656 0.904341 0.026 Uiso 1 1 calc R U . . .
C45 C 0.47542(10) 0.76016(6) 0.90671(6) 0.0195(3) Uani 1 1 d . . . . .
C46 C 0.57992(11) 0.74949(6) 0.91136(6) 0.0198(3) Uani 1 1 d . . . . .
C47 C 0.62174(10) 0.69468(6) 0.93298(6) 0.0202(3) Uani 1 1 d . . . . .
H47 H 0.691947 0.688620 0.937429 0.024 Uiso 1 1 calc R U . . .
C48 C 0.56092(10) 0.64881(6) 0.94806(6) 0.0194(3) Uani 1 1 d . . . . .
C49 C 0.45601(11) 0.65905(6) 0.94207(7) 0.0209(3) Uani 1 1 d . . . . .
C50 C 0.41445(11) 0.71450(6) 0.92228(6) 0.0213(3) Uani 1 1 d . . . . .
H50 H 0.344696 0.721062 0.919443 0.026 Uiso 1 1 calc R U . . .
C51 C 0.74262(11) 0.78491(7) 0.89375(7) 0.0248(3) Uani 1 1 d . . . . .
H51A H 0.750297 0.750400 0.867242 0.030 Uiso 1 1 calc R U . . .
H51B H 0.780150 0.778055 0.938675 0.030 Uiso 1 1 calc R U . . .
C52 C 0.78305(13) 0.83921(8) 0.86550(9) 0.0388(4) Uani 1 1 d . . . . .
H52A H 0.749175 0.843683 0.819947 0.058 Uiso 1 1 calc R U . . .
H52B H 0.855650 0.835102 0.868513 0.058 Uiso 1 1 calc R U . . .
H52C H 0.770099 0.873472 0.890028 0.058 Uiso 1 1 calc R U . . .
C53 C 0.29231(11) 0.62095(7) 0.95563(8) 0.0288(3) Uani 1 1 d . . . . .
H53A H 0.255712 0.629041 0.910764 0.035 Uiso 1 1 calc R U . . .
H53B H 0.283181 0.654359 0.983346 0.035 Uiso 1 1 calc R U . . .
C54 C 0.25191(12) 0.56513(8) 0.98107(9) 0.0362(4) Uani 1 1 d . . . . .
H54A H 0.265624 0.531989 0.955123 0.054 Uiso 1 1 calc R U . . .
H54B H 0.179161 0.568712 0.977780 0.054 Uiso 1 1 calc R U . . .
H54C H 0.285208 0.559138 1.026501 0.054 Uiso 1 1 calc R U . . .
C55 C 0.60800(11) 0.58884(6) 0.96886(7) 0.0210(3) Uani 1 1 d . . . . .
H55A H 0.676690 0.594507 0.995246 0.025 Uiso 1 1 calc R U . . .
H55B H 0.567426 0.569196 0.996388 0.025 Uiso 1 1 calc R U . . .
C56 C 0.8179(2) 0.70675(14) 0.71775(14) 0.0766(7) Uani 1 1 d . . . . .
C57 C 0.62809(14) 0.71925(8) 0.72686(9) 0.0421(4) Uani 1 1 d . . . . .
H57A H 0.591592 0.741883 0.689317 0.051 Uiso 1 1 calc R U . . .
H57B H 0.625590 0.741450 0.766678 0.051 Uiso 1 1 calc R U . . .
C58 C 0.57451(15) 0.66080(8) 0.72914(9) 0.0423(4) Uani 1 1 d . . . . .
H58A H 0.612209 0.637174 0.765434 0.051 Uiso 1 1 calc R U . . .
H58B H 0.573033 0.639311 0.688296 0.051 Uiso 1 1 calc R U . . .
C59 C 0.46596(14) 0.67030(7) 0.73831(8) 0.0367(4) Uani 1 1 d . . . . .
H59A H 0.468662 0.690360 0.780158 0.044 Uiso 1 1 calc R U . . .
H59B H 0.430607 0.696213 0.703428 0.044 Uiso 1 1 calc R U . . .
C60 C 0.40425(14) 0.61418(7) 0.73752(9) 0.0400(4) Uani 1 1 d . . . . .
H60A H 0.440483 0.587389 0.771144 0.048 Uiso 1 1 calc R U . . .
H60B H 0.398018 0.594972 0.694868 0.048 Uiso 1 1 calc R U . . .
C61 C 0.29815(14) 0.62581(8) 0.75003(9) 0.0413(4) Uani 1 1 d . . . . .
H61A H 0.264628 0.655133 0.718462 0.050 Uiso 1 1 calc R U . . .
H61B H 0.305136 0.642666 0.793930 0.050 Uiso 1 1 calc R U . . .
C62 C 0.22898(16) 0.57127(9) 0.74498(11) 0.0497(5) Uani 1 1 d . . . . .
H62A H 0.164985 0.582215 0.757196 0.060 Uiso 1 1 calc R U . . .
H62B H 0.212932 0.557765 0.699406 0.060 Uiso 1 1 calc R U . . .
C63 C 0.27796(15) 0.52100(8) 0.78893(11) 0.0491(5) Uani 1 1 d . . . . .
H63A H 0.336383 0.506457 0.772395 0.059 Uiso 1 1 calc R U . . .
H63B H 0.303699 0.536398 0.833125 0.059 Uiso 1 1 calc R U . . .
C64 C 0.20760(17) 0.46999(9) 0.79341(13) 0.0583(6) Uani 1 1 d . . . . .
H64A H 0.179973 0.454917 0.749306 0.070 Uiso 1 1 calc R U . . .
H64B H 0.246395 0.438399 0.819014 0.070 Uiso 1 1 calc R U . . .
C65 C 0.06034(18) 0.50302(12) 0.84814(14) 0.0688(7) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0292(6) 0.0254(5) 0.0507(7) -0.0092(5) 0.0208(5) -0.0055(4)
O2 0.0317(6) 0.0362(6) 0.0407(6) -0.0173(5) 0.0044(5) -0.0063(5)
O3 0.0314(6) 0.0443(7) 0.0332(6) 0.0099(5) 0.0087(5) 0.0072(5)
O4 0.0333(6) 0.0324(6) 0.0415(6) 0.0085(5) 0.0087(5) -0.0048(5)
O5 0.0223(5) 0.0247(5) 0.0426(6) -0.0051(4) 0.0157(4) 0.0005(4)
O6 0.0211(5) 0.0240(5) 0.0338(6) -0.0034(4) 0.0127(4) -0.0009(4)
O7 0.0275(5) 0.0314(5) 0.0205(5) -0.0029(4) 0.0087(4) -0.0102(4)
O8 0.0224(5) 0.0451(6) 0.0236(5) 0.0047(4) 0.0086(4) -0.0008(5)
O9 0.0241(5) 0.0214(5) 0.0341(6) 0.0070(4) 0.0068(4) -0.0024(4)
O10 0.0241(5) 0.0221(5) 0.0391(6) 0.0053(4) 0.0127(4) -0.0013(4)
N1 0.0499(10) 0.0594(11) 0.0459(9) 0.0018(8) 0.0107(8) -0.0021(8)
N2 0.0437(9) 0.0440(9) 0.0708(12) -0.0048(8) 0.0170(8) -0.0061(7)
C1 0.0240(7) 0.0165(6) 0.0190(6) 0.0029(5) 0.0051(5) 0.0041(5)
C2 0.0275(7) 0.0158(6) 0.0286(7) 0.0022(5) 0.0102(6) 0.0017(6)
C3 0.0355(8) 0.0202(7) 0.0296(8) 0.0043(6) 0.0174(6) 0.0061(6)
C4 0.0332(8) 0.0202(7) 0.0198(7) 0.0031(5) 0.0065(6) 0.0092(6)
C5 0.0271(7) 0.0221(7) 0.0218(7) -0.0019(5) 0.0023(6) 0.0011(6)
C6 0.0241(7) 0.0215(7) 0.0221(7) 0.0007(5) 0.0074(6) 0.0020(6)
C7 0.0322(9) 0.0386(10) 0.0675(13) -0.0079(9) 0.0281(9) -0.0043(7)
C8 0.0348(10) 0.0516(12) 0.0965(18) -0.0155(12) 0.0244(11) -0.0116(9)
C9 0.0813(14) 0.0518(11) 0.0452(11) -0.0235(9) 0.0356(10) -0.0441(9)
C10 0.1024(17) 0.0364(11) 0.0522(12) 0.0108(9) -0.0042(12) -0.0182(10)
C11 0.0458(9) 0.0228(7) 0.0233(7) 0.0005(6) 0.0122(7) 0.0105(7)
C12 0.0401(8) 0.0194(7) 0.0203(7) -0.0029(5) 0.0112(6) 0.0073(6)
C13 0.0326(8) 0.0257(7) 0.0228(7) -0.0031(6) 0.0091(6) 0.0075(6)
C14 0.0349(8) 0.0212(7) 0.0233(7) -0.0015(5) 0.0127(6) 0.0041(6)
C15 0.0335(8) 0.0173(7) 0.0204(7) -0.0042(5) 0.0101(6) 0.0050(6)
C16 0.0334(8) 0.0197(7) 0.0256(7) -0.0034(5) 0.0105(6) 0.0028(6)
C17 0.0424(9) 0.0205(7) 0.0249(7) -0.0016(6) 0.0149(6) 0.0010(6)
C18 0.0339(10) 0.0787(15) 0.0574(12) 0.0324(11) 0.0098(9) 0.0025(10)
C19 0.0338(12) 0.161(3) 0.112(2) 0.084(2) 0.0099(13) 0.0046(15)
C20 0.0448(10) 0.0308(9) 0.0674(13) 0.0089(8) 0.0204(9) -0.0055(8)
C21 0.0427(11) 0.0409(11) 0.0909(17) 0.0110(11) 0.0162(11) -0.0120(9)
C22 0.0309(7) 0.0195(7) 0.0205(7) -0.0021(5) 0.0086(6) 0.0020(6)
C23 0.0258(7) 0.0184(7) 0.0172(6) 0.0004(5) 0.0060(5) 0.0037(5)
C24 0.0197(7) 0.0225(7) 0.0204(7) 0.0007(5) 0.0073(5) 0.0020(5)
C25 0.0222(7) 0.0196(7) 0.0179(6) -0.0002(5) 0.0044(5) -0.0009(5)
C26 0.0205(6) 0.0197(7) 0.0149(6) 0.0010(5) 0.0029(5) 0.0031(5)
C27 0.0195(7) 0.0227(7) 0.0185(6) 0.0017(5) 0.0065(5) 0.0021(5)
C28 0.0245(7) 0.0190(7) 0.0213(7) 0.0001(5) 0.0065(5) -0.0017(5)
C29 0.0243(7) 0.0276(8) 0.0318(8) 0.0009(6) 0.0107(6) -0.0029(6)
C30 0.0263(8) 0.0404(10) 0.0578(11) 0.0073(8) 0.0170(8) 0.0019(7)
C31 0.0244(8) 0.0260(8) 0.0394(9) 0.0004(6) 0.0094(6) -0.0029(6)
C32 0.0272(8) 0.0418(10) 0.0679(13) -0.0005(9) 0.0195(8) -0.0007(7)
C33 0.0228(7) 0.0184(7) 0.0193(7) 0.0008(5) 0.0041(5) 0.0033(5)
C34 0.0233(7) 0.0139(6) 0.0202(7) 0.0003(5) 0.0055(5) 0.0050(5)
C35 0.0251(7) 0.0163(6) 0.0210(7) 0.0003(5) 0.0077(5) 0.0007(5)
C36 0.0236(7) 0.0169(6) 0.0219(7) -0.0007(5) 0.0044(5) -0.0001(5)
C37 0.0253(7) 0.0156(6) 0.0198(7) 0.0007(5) 0.0051(5) 0.0048(5)
C38 0.0241(7) 0.0214(7) 0.0212(7) 0.0032(5) 0.0090(5) 0.0049(5)
C39 0.0200(7) 0.0189(7) 0.0237(7) 0.0005(5) 0.0042(5) 0.0033(5)
C40 0.0275(8) 0.0306(8) 0.0277(8) -0.0033(6) 0.0058(6) -0.0086(6)
C41 0.0400(9) 0.0478(10) 0.0360(9) -0.0086(8) 0.0163(7) -0.0219(8)
C42 0.0262(8) 0.0804(14) 0.0299(9) 0.0048(9) 0.0073(7) -0.0096(9)
C43 0.0338(10) 0.151(3) 0.0411(11) 0.0086(14) 0.0150(9) -0.0250(13)
C44 0.0275(7) 0.0188(7) 0.0187(7) -0.0012(5) 0.0066(5) 0.0033(6)
C45 0.0257(7) 0.0192(7) 0.0141(6) -0.0016(5) 0.0050(5) 0.0018(5)
C46 0.0255(7) 0.0187(7) 0.0157(6) 0.0002(5) 0.0057(5) -0.0021(5)
C47 0.0211(7) 0.0216(7) 0.0184(6) -0.0010(5) 0.0051(5) 0.0008(5)
C48 0.0255(7) 0.0180(6) 0.0154(6) -0.0017(5) 0.0060(5) 0.0015(5)
C49 0.0255(7) 0.0188(7) 0.0201(7) 0.0002(5) 0.0090(5) -0.0013(5)
C50 0.0224(7) 0.0238(7) 0.0194(6) -0.0002(5) 0.0082(5) 0.0029(6)
C51 0.0223(7) 0.0291(8) 0.0234(7) 0.0020(6) 0.0053(6) -0.0035(6)
C52 0.0342(9) 0.0456(10) 0.0349(9) 0.0124(7) 0.0032(7) -0.0129(8)
C53 0.0231(7) 0.0311(8) 0.0341(8) 0.0047(6) 0.0100(6) 0.0002(6)
C54 0.0289(8) 0.0372(9) 0.0449(10) 0.0069(7) 0.0130(7) -0.0044(7)
C55 0.0257(7) 0.0189(7) 0.0186(6) 0.0012(5) 0.0056(5) 0.0012(5)
C56 0.0573(15) 0.097(2) 0.0791(18) 0.0086(15) 0.0221(13) 0.0013(14)
C57 0.0483(10) 0.0429(10) 0.0347(9) -0.0013(7) 0.0076(8) 0.0024(8)
C58 0.0549(11) 0.0327(9) 0.0413(10) 0.0038(7) 0.0148(8) 0.0106(8)
C59 0.0476(10) 0.0294(8) 0.0325(9) -0.0013(7) 0.0074(7) 0.0059(7)
C60 0.0532(11) 0.0295(9) 0.0394(9) 0.0026(7) 0.0146(8) 0.0064(8)
C61 0.0464(10) 0.0316(9) 0.0450(10) 0.0016(7) 0.0075(8) 0.0070(8)
C62 0.0467(11) 0.0426(11) 0.0575(12) 0.0026(9) 0.0057(9) 0.0032(9)
C63 0.0462(11) 0.0347(10) 0.0689(13) 0.0041(9) 0.0182(10) 0.0015(8)
C64 0.0551(12) 0.0354(10) 0.0927(17) -0.0025(10) 0.0342(12) -0.0006(9)
C65 0.0478(12) 0.0713(16) 0.0928(19) -0.0193(14) 0.0274(12) -0.0071(11)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.3757(18) . ?
O1 C7 1.4299(18) . ?
O2 C5 1.3942(18) . ?
O2 C9 1.468(2) . ?
O3 C13 1.3789(19) . ?
O3 C18 1.409(2) . ?
O4 C16 1.3814(19) . ?
O4 C20 1.407(2) . ?
O5 C24 1.3825(16) . ?
O5 C29 1.4232(17) . ?
O6 C27 1.3826(16) . ?
O6 C31 1.4263(17) . ?
O7 C35 1.3755(16) . ?
O7 C40 1.4302(17) . ?
O8 C38 1.3819(16) . ?
O8 C42 1.4272(19) . ?
O9 C46 1.3788(16) . ?
O9 C51 1.4306(17) . ?
O10 C49 1.3828(16) . ?
O10 C53 1.4279(17) . ?
N1 C56 1.140(3) . ?
N1 C57 1.448(2) . ?
N2 C64 1.430(3) . ?
N2 C65 1.142(3) . ?
C1 C2 1.4032(19) . ?
C1 C6 1.3817(19) . ?
C1 C55 1.5135(18) . ?
C2 C3 1.385(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(2) . ?
C4 C5 1.387(2) . ?
C4 C11 1.5169(19) . ?
C5 C6 1.3910(19) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.505(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.488(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.518(2) . ?
C12 C13 1.391(2) . ?
C12 C17 1.389(2) . ?
C13 C14 1.391(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(2) . ?
C15 C16 1.395(2) . ?
C15 C22 1.5141(19) . ?
C16 C17 1.392(2) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.513(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.506(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.5150(18) . ?
C23 C24 1.3946(19) . ?
C23 C28 1.3901(19) . ?
C24 C25 1.3892(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.3956(18) . ?
C26 C27 1.3938(19) . ?
C26 C33 1.5169(18) . ?
C27 C28 1.3889(19) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.505(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.501(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.5149(18) . ?
C34 C35 1.3968(19) . ?
C34 C39 1.3896(19) . ?
C35 C36 1.3937(19) . ?
C36 H36 0.9300 . ?
C36 C37 1.3933(19) . ?
C37 C38 1.392(2) . ?
C37 C44 1.5174(18) . ?
C38 C39 1.3921(19) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.507(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.508(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.5171(18) . ?
C45 C46 1.3952(19) . ?
C45 C50 1.3909(19) . ?
C46 C47 1.3916(19) . ?
C47 H47 0.9300 . ?
C47 C48 1.3897(19) . ?
C48 C49 1.3953(19) . ?
C48 C55 1.5159(18) . ?
C49 C50 1.3950(19) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.505(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.507(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.506(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.512(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.508(2) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.511(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.528(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.513(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.500(3) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C7 117.94(12) . . ?
C5 O2 C9 112.83(12) . . ?
C13 O3 C18 118.43(13) . . ?
C16 O4 C20 118.97(13) . . ?
C24 O5 C29 117.93(11) . . ?
C27 O6 C31 116.93(11) . . ?
C35 O7 C40 119.27(11) . . ?
C38 O8 C42 117.29(11) . . ?
C46 O9 C51 117.91(11) . . ?
C49 O10 C53 118.32(11) . . ?
C56 N1 C57 179.0(2) . . ?
C65 N2 C64 177.1(2) . . ?
C2 C1 C55 121.01(12) . . ?
C6 C1 C2 117.72(12) . . ?
C6 C1 C55 121.26(12) . . ?
O1 C2 C1 115.69(12) . . ?
O1 C2 C3 123.82(13) . . ?
C3 C2 C1 120.49(13) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.34(13) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C11 120.17(13) . . ?
C5 C4 C3 118.06(13) . . ?
C5 C4 C11 121.75(14) . . ?
C4 C5 O2 119.34(13) . . ?
C4 C5 C6 120.47(13) . . ?
C6 C5 O2 120.19(13) . . ?
C1 C6 C5 121.81(13) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
O1 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
O1 C7 C8 106.88(15) . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 109.1 . . ?
O2 C9 H9B 109.1 . . ?
O2 C9 C10 112.53(16) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.6 . . ?
C4 C11 H11B 109.6 . . ?
C4 C11 C12 110.45(11) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C13 C12 C11 121.11(14) . . ?
C17 C12 C11 120.28(14) . . ?
C17 C12 C13 118.54(13) . . ?
O3 C13 C12 116.03(13) . . ?
O3 C13 C14 123.66(14) . . ?
C14 C13 C12 120.31(14) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.30(14) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 118.31(13) . . ?
C14 C15 C22 120.45(13) . . ?
C16 C15 C22 121.24(13) . . ?
O4 C16 C15 116.12(13) . . ?
O4 C16 C17 123.58(13) . . ?
C17 C16 C15 120.31(14) . . ?
C12 C17 C16 121.19(14) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
O3 C18 H18A 110.3 . . ?
O3 C18 H18B 110.3 . . ?
O3 C18 C19 106.94(16) . . ?
H18A C18 H18B 108.6 . . ?
C19 C18 H18A 110.3 . . ?
C19 C18 H18B 110.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 110.3 . . ?
O4 C20 H20B 110.3 . . ?
O4 C20 C21 107.29(15) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.2 . . ?
C15 C22 H22B 109.2 . . ?
C15 C22 C23 112.23(11) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C24 C23 C22 121.59(12) . . ?
C28 C23 C22 120.23(12) . . ?
C28 C23 C24 118.18(12) . . ?
O5 C24 C23 115.82(12) . . ?
O5 C24 C25 123.69(12) . . ?
C25 C24 C23 120.48(12) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.19(12) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C33 120.51(12) . . ?
C27 C26 C25 118.28(12) . . ?
C27 C26 C33 121.19(12) . . ?
O6 C27 C26 116.44(11) . . ?
O6 C27 C28 123.26(12) . . ?
C28 C27 C26 120.30(12) . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.55(13) . . ?
C27 C28 H28 119.2 . . ?
O5 C29 H29A 110.3 . . ?
O5 C29 H29B 110.3 . . ?
O5 C29 C30 107.10(12) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 H31A 110.2 . . ?
O6 C31 H31B 110.2 . . ?
O6 C31 C32 107.49(13) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.4 . . ?
C26 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C26 111.06(10) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C35 C34 C33 120.93(12) . . ?
C39 C34 C33 120.61(12) . . ?
C39 C34 C35 118.43(12) . . ?
O7 C35 C34 115.41(12) . . ?
O7 C35 C36 124.35(12) . . ?
C36 C35 C34 120.21(12) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.15(13) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C44 120.38(12) . . ?
C38 C37 C36 118.53(12) . . ?
C38 C37 C44 120.97(12) . . ?
O8 C38 C37 116.50(12) . . ?
O8 C38 C39 123.22(13) . . ?
C37 C38 C39 120.27(13) . . ?
C34 C39 C38 121.36(13) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
O7 C40 H40A 110.5 . . ?
O7 C40 H40B 110.5 . . ?
O7 C40 C41 106.14(12) . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 H40A 110.5 . . ?
C41 C40 H40B 110.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O8 C42 H42A 110.3 . . ?
O8 C42 H42B 110.3 . . ?
O8 C42 C43 107.24(14) . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C44 H44A 109.3 . . ?
C37 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C37 111.50(11) . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C46 C45 C44 120.78(12) . . ?
C50 C45 C44 120.65(12) . . ?
C50 C45 C46 118.56(12) . . ?
O9 C46 C45 116.41(12) . . ?
O9 C46 C47 123.47(12) . . ?
C47 C46 C45 120.11(12) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.47(13) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C49 118.43(12) . . ?
C47 C48 C55 120.23(12) . . ?
C49 C48 C55 121.32(12) . . ?
O10 C49 C48 116.08(12) . . ?
O10 C49 C50 123.73(12) . . ?
C50 C49 C48 120.19(12) . . ?
C45 C50 C49 121.20(13) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
O9 C51 H51A 110.3 . . ?
O9 C51 H51B 110.3 . . ?
O9 C51 C52 107.13(12) . . ?
H51A C51 H51B 108.5 . . ?
C52 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C53 H53A 110.3 . . ?
O10 C53 H53B 110.3 . . ?
O10 C53 C54 107.29(12) . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 H53A 110.3 . . ?
C54 C53 H53B 110.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 C55 C48 112.68(11) . . ?
C1 C55 H55A 109.1 . . ?
C1 C55 H55B 109.1 . . ?
C48 C55 H55A 109.1 . . ?
C48 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
N1 C57 H57A 109.0 . . ?
N1 C57 H57B 109.0 . . ?
N1 C57 C58 112.90(15) . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 C59 110.55(14) . . ?
H58A C58 H58B 108.1 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C58 C59 H59A 108.7 . . ?
C58 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 C58 114.34(14) . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C59 C60 H60A 109.2 . . ?
C59 C60 H60B 109.2 . . ?
C59 C60 C61 112.25(14) . . ?
H60A C60 H60B 107.9 . . ?
C61 C60 H60A 109.2 . . ?
C61 C60 H60B 109.2 . . ?
C60 C61 H61A 108.6 . . ?
C60 C61 H61B 108.6 . . ?
C60 C61 C62 114.82(15) . . ?
H61A C61 H61B 107.5 . . ?
C62 C61 H61A 108.6 . . ?
C62 C61 H61B 108.6 . . ?
C61 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C63 C62 C61 112.68(16) . . ?
C63 C62 H62A 109.1 . . ?
C63 C62 H62B 109.1 . . ?
C62 C63 H63A 108.6 . . ?
C62 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C64 C63 C62 114.63(18) . . ?
C64 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
N2 C64 C63 111.68(17) . . ?
N2 C64 H64A 109.3 . . ?
N2 C64 H64B 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 176.71(13) . . . . ?
O2 C5 C6 C1 178.46(13) . . . . ?
O3 C13 C14 C15 179.05(13) . . . . ?
O4 C16 C17 C12 -179.32(13) . . . . ?
O5 C24 C25 C26 -179.41(12) . . . . ?
O6 C27 C28 C23 -179.84(12) . . . . ?
O7 C35 C36 C37 -178.15(12) . . . . ?
O8 C38 C39 C34 179.53(12) . . . . ?
O9 C46 C47 C48 -176.93(12) . . . . ?
O10 C49 C50 C45 -178.98(12) . . . . ?
N1 C57 C58 C59 177.08(14) . . . . ?
C1 C2 C3 C4 -2.8(2) . . . . ?
C2 O1 C7 C8 -167.31(15) . . . . ?
C2 C1 C6 C5 -0.1(2) . . . . ?
C2 C1 C55 C48 82.68(16) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C2 C3 C4 C11 178.53(13) . . . . ?
C3 C4 C5 O2 -178.46(12) . . . . ?
C3 C4 C5 C6 2.7(2) . . . . ?
C3 C4 C11 C12 -82.63(17) . . . . ?
C4 C5 C6 C1 -2.7(2) . . . . ?
C4 C11 C12 C13 90.01(17) . . . . ?
C4 C11 C12 C17 -86.73(17) . . . . ?
C5 O2 C9 C10 -74.34(18) . . . . ?
C5 C4 C11 C12 95.83(16) . . . . ?
C6 C1 C2 O1 -176.76(12) . . . . ?
C6 C1 C2 C3 2.8(2) . . . . ?
C6 C1 C55 C48 -98.63(15) . . . . ?
C7 O1 C2 C1 166.82(14) . . . . ?
C7 O1 C2 C3 -12.7(2) . . . . ?
C9 O2 C5 C4 114.80(16) . . . . ?
C9 O2 C5 C6 -66.32(18) . . . . ?
C11 C4 C5 O2 3.0(2) . . . . ?
C11 C4 C5 C6 -175.82(13) . . . . ?
C11 C12 C13 O3 5.4(2) . . . . ?
C11 C12 C13 C14 -174.44(13) . . . . ?
C11 C12 C17 C16 174.96(13) . . . . ?
C12 C13 C14 C15 -1.1(2) . . . . ?
C13 O3 C18 C19 -174.0(2) . . . . ?
C13 C12 C17 C16 -1.9(2) . . . . ?
C13 C14 C15 C16 -0.6(2) . . . . ?
C13 C14 C15 C22 178.22(13) . . . . ?
C14 C15 C16 O4 -179.39(12) . . . . ?
C14 C15 C16 C17 1.1(2) . . . . ?
C14 C15 C22 C23 -89.83(15) . . . . ?
C15 C16 C17 C12 0.1(2) . . . . ?
C15 C22 C23 C24 92.41(16) . . . . ?
C15 C22 C23 C28 -87.64(16) . . . . ?
C16 O4 C20 C21 178.33(15) . . . . ?
C16 C15 C22 C23 89.00(16) . . . . ?
C17 C12 C13 O3 -177.81(12) . . . . ?
C17 C12 C13 C14 2.4(2) . . . . ?
C18 O3 C13 C12 173.90(16) . . . . ?
C18 O3 C13 C14 -6.3(2) . . . . ?
C20 O4 C16 C15 173.99(14) . . . . ?
C20 O4 C16 C17 -6.6(2) . . . . ?
C22 C15 C16 O4 1.76(19) . . . . ?
C22 C15 C16 C17 -177.71(12) . . . . ?
C22 C23 C24 O5 -0.81(19) . . . . ?
C22 C23 C24 C25 178.12(12) . . . . ?
C22 C23 C28 C27 -179.30(12) . . . . ?
C23 C24 C25 C26 1.7(2) . . . . ?
C24 O5 C29 C30 173.75(12) . . . . ?
C24 C23 C28 C27 0.7(2) . . . . ?
C24 C25 C26 C27 -0.41(19) . . . . ?
C24 C25 C26 C33 178.50(12) . . . . ?
C25 C26 C27 O6 179.69(11) . . . . ?
C25 C26 C27 C28 -0.77(19) . . . . ?
C25 C26 C33 C34 -89.05(15) . . . . ?
C26 C27 C28 C23 0.7(2) . . . . ?
C26 C33 C34 C35 86.01(15) . . . . ?
C26 C33 C34 C39 -91.96(15) . . . . ?
C27 O6 C31 C32 -172.93(13) . . . . ?
C27 C26 C33 C34 89.84(15) . . . . ?
C28 C23 C24 O5 179.23(11) . . . . ?
C28 C23 C24 C25 -1.8(2) . . . . ?
C29 O5 C24 C23 -175.07(12) . . . . ?
C29 O5 C24 C25 6.0(2) . . . . ?
C31 O6 C27 C26 169.56(12) . . . . ?
C31 O6 C27 C28 -9.96(19) . . . . ?
C33 C26 C27 O6 0.78(18) . . . . ?
C33 C26 C27 C28 -179.68(12) . . . . ?
C33 C34 C35 O7 1.38(18) . . . . ?
C33 C34 C35 C36 -176.79(12) . . . . ?
C33 C34 C39 C38 177.51(12) . . . . ?
C34 C35 C36 C37 -0.2(2) . . . . ?
C35 O7 C40 C41 -175.75(13) . . . . ?
C35 C34 C39 C38 -0.5(2) . . . . ?
C35 C36 C37 C38 -1.6(2) . . . . ?
C35 C36 C37 C44 174.44(12) . . . . ?
C36 C37 C38 O8 -178.44(11) . . . . ?
C36 C37 C38 C39 2.3(2) . . . . ?
C36 C37 C44 C45 -89.54(15) . . . . ?
C37 C38 C39 C34 -1.3(2) . . . . ?
C37 C44 C45 C46 89.51(15) . . . . ?
C37 C44 C45 C50 -88.81(15) . . . . ?
C38 O8 C42 C43 -174.94(17) . . . . ?
C38 C37 C44 C45 86.43(15) . . . . ?
C39 C34 C35 O7 179.39(11) . . . . ?
C39 C34 C35 C36 1.23(19) . . . . ?
C40 O7 C35 C34 174.19(12) . . . . ?
C40 O7 C35 C36 -7.7(2) . . . . ?
C42 O8 C38 C37 172.78(14) . . . . ?
C42 O8 C38 C39 -8.0(2) . . . . ?
C44 C37 C38 O8 5.52(19) . . . . ?
C44 C37 C38 C39 -173.71(12) . . . . ?
C44 C45 C46 O9 -0.79(18) . . . . ?
C44 C45 C46 C47 179.85(12) . . . . ?
C44 C45 C50 C49 178.26(12) . . . . ?
C45 C46 C47 C48 2.4(2) . . . . ?
C46 O9 C51 C52 174.52(12) . . . . ?
C46 C45 C50 C49 -0.1(2) . . . . ?
C46 C47 C48 C49 -1.0(2) . . . . ?
C46 C47 C48 C55 177.55(12) . . . . ?
C47 C48 C49 O10 179.50(11) . . . . ?
C47 C48 C49 C50 -0.91(19) . . . . ?
C47 C48 C55 C1 -85.37(15) . . . . ?
C48 C49 C50 C45 1.5(2) . . . . ?
C49 O10 C53 C54 -173.87(12) . . . . ?
C49 C48 C55 C1 93.13(15) . . . . ?
C50 C45 C46 O9 177.56(11) . . . . ?
C50 C45 C46 C47 -1.79(19) . . . . ?
C51 O9 C46 C45 -176.74(11) . . . . ?
C51 O9 C46 C47 2.59(19) . . . . ?
C53 O10 C49 C48 176.36(12) . . . . ?
C53 O10 C49 C50 -3.2(2) . . . . ?
C55 C1 C2 O1 1.97(19) . . . . ?
C55 C1 C2 C3 -178.50(13) . . . . ?
C55 C1 C6 C5 -178.81(12) . . . . ?
C55 C48 C49 O10 0.98(18) . . . . ?
C55 C48 C49 C50 -179.43(12) . . . . ?
C57 C58 C59 C60 176.89(15) . . . . ?
C58 C59 C60 C61 177.34(15) . . . . ?
C59 C60 C61 C62 175.84(15) . . . . ?
C60 C61 C62 C63 54.2(2) . . . . ?
C61 C62 C63 C64 171.40(18) . . . . ?
C62 C63 C64 N2 -64.2(3) . . . . ?
_shelx_res_file
;
TITL etp5a+c8dincdcm-meoh-150k_a.res in P2(1)/n
etp5a+c8dincdcm-meoh-150k.res
created by SHELXL-2018/3 at 16:29:46 on 15-Feb-2022
REM Old TITL EtP5A+C8diNC DCM-MeOH-150K in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.162, Rweak 0.005, Alpha 0.022, Orientation as input
REM Formula found by SHELXT: C65 N2 O10
CELL 1.54184 13.3135 22.577037 20.662325 90 102.1 90
ZERR 4 0.000087 0.000128 0.000128 0 0.0006 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 260 344 8 40
RIGU 0.001 0.001 C10 C9
L.S. 5
PLAN 10
CONF
BOND $H
LIST 6
MORE -1
fmap 2 53
acta
REM
REM
REM
WGHT 0.068100 1.743700
FVAR 1.01755
O1 4 0.768348 0.596276 0.902003 11.00000 0.02921 0.02537 =
0.05066 -0.00917 0.02080 -0.00549
O2 4 0.472454 0.425122 0.817179 11.00000 0.03167 0.03618 =
0.04072 -0.01733 0.00442 -0.00626
O3 4 0.741056 0.509343 0.671440 11.00000 0.03142 0.04433 =
0.03318 0.00993 0.00865 0.00721
O4 4 0.321487 0.500451 0.572885 11.00000 0.03326 0.03243 =
0.04149 0.00849 0.00868 -0.00478
O5 4 0.558418 0.678854 0.523615 11.00000 0.02226 0.02467 =
0.04256 -0.00509 0.01571 0.00046
O6 4 0.175514 0.706397 0.584847 11.00000 0.02112 0.02400 =
0.03379 -0.00342 0.01266 -0.00086
O7 4 0.489589 0.851085 0.656520 11.00000 0.02754 0.03145 =
0.02046 -0.00287 0.00869 -0.01024
O8 4 0.230225 0.785560 0.821282 11.00000 0.02244 0.04507 =
0.02357 0.00465 0.00863 -0.00078
O9 4 0.636389 0.795347 0.892963 11.00000 0.02412 0.02139 =
0.03414 0.00702 0.00682 -0.00241
O10 4 0.398910 0.611809 0.957164 11.00000 0.02410 0.02206 =
0.03912 0.00527 0.01270 -0.00128
N1 3 0.734244 0.712682 0.721461 11.00000 0.04993 0.05943 =
0.04590 0.00177 0.01070 -0.00205
N2 3 0.124787 0.487026 0.823701 11.00000 0.04373 0.04405 =
0.07082 -0.00478 0.01698 -0.00608
C1 1 0.613739 0.549467 0.910453 11.00000 0.02399 0.01653 =
0.01895 0.00287 0.00510 0.00405
C2 1 0.694708 0.554822 0.876941 11.00000 0.02753 0.01575 =
0.02856 0.00215 0.01022 0.00169
C3 1 0.697878 0.519478 0.822604 11.00000 0.03545 0.02018 =
0.02957 0.00433 0.01740 0.00609
AFIX 43
H3 2 0.750492 0.524806 0.799824 11.00000 -1.20000
AFIX 0
C4 1 0.623768 0.476061 0.801363 11.00000 0.03323 0.02023 =
0.01980 0.00307 0.00649 0.00919
C5 1 0.546182 0.469120 0.836288 11.00000 0.02709 0.02211 =
0.02176 -0.00186 0.00231 0.00110
C6 1 0.540749 0.506294 0.889130 11.00000 0.02413 0.02155 =
0.02213 0.00072 0.00743 0.00196
AFIX 43
H6 2 0.486494 0.501969 0.910700 11.00000 -1.20000
AFIX 0
C7 1 0.862709 0.594974 0.879354 11.00000 0.03223 0.03859 =
0.06754 -0.00786 0.02811 -0.00427
AFIX 23
H7A 2 0.852122 0.609313 0.834177 11.00000 -1.20000
H7B 2 0.889133 0.554852 0.880735 11.00000 -1.20000
AFIX 0
C8 1 0.936939 0.634421 0.924859 11.00000 0.03481 0.05159 =
0.09655 -0.01547 0.02441 -0.01160
AFIX 137
H8A 2 1.001233 0.635275 0.910805 11.00000 -1.50000
H8B 2 0.947594 0.619363 0.969227 11.00000 -1.50000
H8C 2 0.909347 0.673790 0.923576 11.00000 -1.50000
AFIX 0
C9 1 0.476594 0.378738 0.867479 11.00000 0.08127 0.05180 =
0.04516 -0.02354 0.03565 -0.04410
AFIX 23
H9A 2 0.413571 0.355855 0.857509 11.00000 -1.20000
H9B 2 0.480983 0.397172 0.910386 11.00000 -1.20000
AFIX 0
C10 1 0.565591 0.338177 0.870806 11.00000 0.10241 0.03638 =
0.05219 0.01084 -0.00419 -0.01824
AFIX 137
H10A 2 0.561070 0.319311 0.828655 11.00000 -1.50000
H10B 2 0.564839 0.308610 0.904091 11.00000 -1.50000
H10C 2 0.628296 0.360436 0.881819 11.00000 -1.50000
AFIX 0
C11 1 0.627752 0.439012 0.740710 11.00000 0.04583 0.02281 =
0.02327 0.00047 0.01224 0.01049
AFIX 23
H11A 2 0.591713 0.401956 0.742840 11.00000 -1.20000
H11B 2 0.698662 0.429914 0.739838 11.00000 -1.20000
AFIX 0
C12 1 0.578716 0.472112 0.678104 11.00000 0.04013 0.01936 =
0.02028 -0.00285 0.01120 0.00732
C13 1 0.636622 0.508984 0.646170 11.00000 0.03265 0.02569 =
0.02280 -0.00306 0.00912 0.00748
C14 1 0.589018 0.542888 0.592227 11.00000 0.03486 0.02120 =
0.02333 -0.00148 0.01267 0.00411
AFIX 43
H14 2 0.628565 0.567859 0.571867 11.00000 -1.20000
AFIX 0
C15 1 0.483389 0.540188 0.568114 11.00000 0.03351 0.01729 =
0.02044 -0.00418 0.01009 0.00497
C16 1 0.425826 0.501971 0.599040 11.00000 0.03340 0.01968 =
0.02558 -0.00340 0.01055 0.00281
C17 1 0.473509 0.468406 0.653376 11.00000 0.04240 0.02046 =
0.02491 -0.00160 0.01486 0.00101
AFIX 43
H17 2 0.434217 0.443050 0.673474 11.00000 -1.20000
AFIX 0
C18 1 0.804521 0.541333 0.637224 11.00000 0.03389 0.07870 =
0.05737 0.03237 0.00980 0.00254
AFIX 23
H18A 2 0.790381 0.583412 0.638551 11.00000 -1.20000
H18B 2 0.792398 0.528860 0.591317 11.00000 -1.20000
AFIX 0
C19 1 0.914421 0.528593 0.671386 11.00000 0.03375 0.16069 =
0.11150 0.08357 0.00987 0.00463
AFIX 137
H19A 2 0.925205 0.540824 0.716819 11.00000 -1.50000
H19B 2 0.960236 0.549976 0.649652 11.00000 -1.50000
H19C 2 0.927558 0.486897 0.669364 11.00000 -1.50000
AFIX 0
C20 1 0.260465 0.458816 0.597625 11.00000 0.04476 0.03079 =
0.06739 0.00892 0.02037 -0.00552
AFIX 23
H20A 2 0.266743 0.464279 0.644869 11.00000 -1.20000
H20B 2 0.282210 0.418894 0.589915 11.00000 -1.20000
AFIX 0
C21 1 0.151014 0.468538 0.561827 11.00000 0.04267 0.04087 =
0.09092 0.01100 0.01624 -0.01197
AFIX 137
H21A 2 0.144276 0.458949 0.515852 11.00000 -1.50000
H21B 2 0.132674 0.509263 0.566060 11.00000 -1.50000
H21C 2 0.106304 0.443601 0.580744 11.00000 -1.50000
AFIX 0
C22 1 0.432689 0.578794 0.510569 11.00000 0.03088 0.01950 =
0.02045 -0.00209 0.00861 0.00197
AFIX 23
H22A 2 0.373127 0.558344 0.485306 11.00000 -1.20000
H22B 2 0.480411 0.585229 0.481653 11.00000 -1.20000
AFIX 0
C23 1 0.399471 0.638152 0.533130 11.00000 0.02579 0.01836 =
0.01716 0.00042 0.00598 0.00370
C24 1 0.463281 0.687698 0.538891 11.00000 0.01968 0.02248 =
0.02044 0.00068 0.00731 0.00205
C25 1 0.429861 0.742047 0.557834 11.00000 0.02223 0.01964 =
0.01785 -0.00023 0.00438 -0.00088
AFIX 43
H25 2 0.472638 0.774897 0.560271 11.00000 -1.20000
AFIX 0
C26 1 0.333252 0.748239 0.573273 11.00000 0.02054 0.01969 =
0.01489 0.00098 0.00293 0.00310
C27 1 0.270347 0.698419 0.568815 11.00000 0.01954 0.02267 =
0.01846 0.00166 0.00645 0.00214
C28 1 0.303379 0.644427 0.548679 11.00000 0.02446 0.01901 =
0.02129 0.00008 0.00648 -0.00171
AFIX 43
H28 2 0.260193 0.611704 0.545526 11.00000 -1.20000
AFIX 0
C29 1 0.629421 0.726786 0.533801 11.00000 0.02425 0.02763 =
0.03176 0.00085 0.01075 -0.00295
AFIX 23
H29A 2 0.638801 0.741313 0.578852 11.00000 -1.20000
H29B 2 0.604283 0.759046 0.503751 11.00000 -1.20000
AFIX 0
C30 1 0.729378 0.703606 0.520892 11.00000 0.02633 0.04040 =
0.05781 0.00734 0.01702 0.00192
AFIX 137
H30A 2 0.719258 0.689849 0.476027 11.00000 -1.50000
H30B 2 0.753018 0.671449 0.550585 11.00000 -1.50000
H30C 2 0.779620 0.734731 0.527828 11.00000 -1.50000
AFIX 0
C31 1 0.103798 0.658890 0.569777 11.00000 0.02438 0.02601 =
0.03940 0.00044 0.00941 -0.00290
AFIX 23
H31A 2 0.127928 0.624750 0.597144 11.00000 -1.20000
H31B 2 0.095622 0.647521 0.523695 11.00000 -1.20000
AFIX 0
C32 1 0.003337 0.680178 0.583232 11.00000 0.02719 0.04185 =
0.06786 -0.00049 0.01945 -0.00069
AFIX 137
H32A 2 -0.018318 0.714940 0.557292 11.00000 -1.50000
H32B 2 0.011592 0.689520 0.629374 11.00000 -1.50000
H32C 2 -0.047515 0.649688 0.571637 11.00000 -1.50000
AFIX 0
C33 1 0.298976 0.807571 0.595484 11.00000 0.02279 0.01836 =
0.01928 0.00078 0.00408 0.00326
AFIX 23
H33A 2 0.329315 0.839196 0.574197 11.00000 -1.20000
H33B 2 0.224877 0.810825 0.582031 11.00000 -1.20000
AFIX 0
C34 1 0.330571 0.814358 0.669926 11.00000 0.02335 0.01385 =
0.02017 0.00035 0.00550 0.00499
C35 1 0.427757 0.835826 0.699512 11.00000 0.02509 0.01634 =
0.02105 0.00029 0.00774 0.00074
C36 1 0.457508 0.839018 0.768231 11.00000 0.02356 0.01689 =
0.02185 -0.00075 0.00439 -0.00015
AFIX 43
H36 2 0.522472 0.853299 0.787358 11.00000 -1.20000
AFIX 0
C37 1 0.391626 0.821187 0.808772 11.00000 0.02531 0.01558 =
0.01983 0.00070 0.00509 0.00483
C38 1 0.293765 0.801382 0.779150 11.00000 0.02410 0.02142 =
0.02121 0.00322 0.00895 0.00489
C39 1 0.264484 0.797572 0.710530 11.00000 0.02002 0.01891 =
0.02374 0.00045 0.00416 0.00326
AFIX 43
H39 2 0.199347 0.783502 0.691467 11.00000 -1.20000
AFIX 0
C40 1 0.586594 0.878627 0.681890 11.00000 0.02755 0.03062 =
0.02768 -0.00335 0.00584 -0.00856
AFIX 23
H40A 2 0.631734 0.851766 0.711089 11.00000 -1.20000
H40B 2 0.577597 0.914167 0.706437 11.00000 -1.20000
AFIX 0
C41 1 0.630951 0.893753 0.622545 11.00000 0.04002 0.04784 =
0.03600 -0.00858 0.01631 -0.02188
AFIX 137
H41A 2 0.586354 0.921159 0.594786 11.00000 -1.50000
H41B 2 0.637278 0.858324 0.598018 11.00000 -1.50000
H41C 2 0.697467 0.911407 0.637040 11.00000 -1.50000
AFIX 0
C42 1 0.125945 0.771869 0.792004 11.00000 0.02618 0.08043 =
0.02992 0.00482 0.00731 -0.00957
AFIX 23
H42A 2 0.122552 0.736650 0.764742 11.00000 -1.20000
H42B 2 0.094525 0.804431 0.764390 11.00000 -1.20000
AFIX 0
C43 1 0.070711 0.761595 0.847732 11.00000 0.03382 0.15064 =
0.04112 0.00863 0.01496 -0.02496
AFIX 137
H43A 2 0.001639 0.748909 0.829869 11.00000 -1.50000
H43B 2 0.069376 0.797745 0.872000 11.00000 -1.50000
H43C 2 0.105966 0.731591 0.876795 11.00000 -1.50000
AFIX 0
C44 1 0.428664 0.819715 0.883386 11.00000 0.02754 0.01880 =
0.01866 -0.00115 0.00663 0.00331
AFIX 23
H44A 2 0.479504 0.850568 0.896684 11.00000 -1.20000
H44B 2 0.371326 0.827656 0.904341 11.00000 -1.20000
AFIX 0
C45 1 0.475422 0.760163 0.906708 11.00000 0.02570 0.01918 =
0.01411 -0.00162 0.00500 0.00175
C46 1 0.579916 0.749495 0.911358 11.00000 0.02550 0.01873 =
0.01575 0.00019 0.00575 -0.00207
C47 1 0.621737 0.694684 0.932977 11.00000 0.02107 0.02164 =
0.01844 -0.00104 0.00511 0.00083
AFIX 43
H47 2 0.691947 0.688620 0.937429 11.00000 -1.20000
AFIX 0
C48 1 0.560920 0.648811 0.948060 11.00000 0.02546 0.01802 =
0.01540 -0.00168 0.00605 0.00155
C49 1 0.456013 0.659048 0.942069 11.00000 0.02554 0.01881 =
0.02009 0.00022 0.00899 -0.00134
C50 1 0.414447 0.714503 0.922278 11.00000 0.02239 0.02378 =
0.01942 -0.00024 0.00822 0.00289
AFIX 43
H50 2 0.344696 0.721062 0.919443 11.00000 -1.20000
AFIX 0
C51 1 0.742622 0.784911 0.893747 11.00000 0.02227 0.02909 =
0.02340 0.00198 0.00532 -0.00352
AFIX 23
H51A 2 0.750297 0.750400 0.867242 11.00000 -1.20000
H51B 2 0.780150 0.778055 0.938675 11.00000 -1.20000
AFIX 0
C52 1 0.783046 0.839206 0.865502 11.00000 0.03422 0.04560 =
0.03487 0.01240 0.00315 -0.01291
AFIX 137
H52A 2 0.749175 0.843683 0.819947 11.00000 -1.50000
H52B 2 0.855650 0.835102 0.868513 11.00000 -1.50000
H52C 2 0.770099 0.873472 0.890028 11.00000 -1.50000
AFIX 0
C53 1 0.292312 0.620947 0.955631 11.00000 0.02306 0.03113 =
0.03405 0.00472 0.01004 0.00015
AFIX 23
H53A 2 0.255712 0.629041 0.910764 11.00000 -1.20000
H53B 2 0.283181 0.654359 0.983346 11.00000 -1.20000
AFIX 0
C54 1 0.251908 0.565129 0.981068 11.00000 0.02888 0.03721 =
0.04491 0.00691 0.01296 -0.00443
AFIX 137
H54A 2 0.265624 0.531989 0.955123 11.00000 -1.50000
H54B 2 0.179161 0.568712 0.977780 11.00000 -1.50000
H54C 2 0.285208 0.559138 1.026501 11.00000 -1.50000
AFIX 0
C55 1 0.608003 0.588836 0.968857 11.00000 0.02575 0.01894 =
0.01864 0.00124 0.00555 0.00119
AFIX 23
H55A 2 0.676690 0.594507 0.995246 11.00000 -1.20000
H55B 2 0.567426 0.569196 0.996388 11.00000 -1.20000
AFIX 0
C56 1 0.817897 0.706754 0.717749 11.00000 0.05734 0.09659 =
0.07915 0.00856 0.02207 0.00126
C57 1 0.628088 0.719247 0.726856 11.00000 0.04828 0.04291 =
0.03466 -0.00126 0.00759 0.00245
AFIX 23
H57A 2 0.591592 0.741883 0.689317 11.00000 -1.20000
H57B 2 0.625590 0.741450 0.766678 11.00000 -1.20000
AFIX 0
C58 1 0.574514 0.660796 0.729139 11.00000 0.05487 0.03269 =
0.04131 0.00377 0.01476 0.01062
AFIX 23
H58A 2 0.612209 0.637174 0.765434 11.00000 -1.20000
H58B 2 0.573033 0.639311 0.688296 11.00000 -1.20000
AFIX 0
C59 1 0.465957 0.670305 0.738310 11.00000 0.04763 0.02942 =
0.03249 -0.00130 0.00742 0.00592
AFIX 23
H59A 2 0.468662 0.690360 0.780158 11.00000 -1.20000
H59B 2 0.430607 0.696213 0.703428 11.00000 -1.20000
AFIX 0
C60 1 0.404247 0.614182 0.737517 11.00000 0.05324 0.02945 =
0.03937 0.00260 0.01457 0.00642
AFIX 23
H60A 2 0.440483 0.587389 0.771144 11.00000 -1.20000
H60B 2 0.398018 0.594972 0.694868 11.00000 -1.20000
AFIX 0
C61 1 0.298152 0.625809 0.750030 11.00000 0.04637 0.03163 =
0.04499 0.00155 0.00750 0.00695
AFIX 23
H61A 2 0.264628 0.655133 0.718462 11.00000 -1.20000
H61B 2 0.305136 0.642666 0.793930 11.00000 -1.20000
AFIX 0
C62 1 0.228980 0.571266 0.744978 11.00000 0.04674 0.04256 =
0.05746 0.00262 0.00566 0.00316
AFIX 23
H62A 2 0.164985 0.582215 0.757196 11.00000 -1.20000
H62B 2 0.212932 0.557765 0.699406 11.00000 -1.20000
AFIX 0
C63 1 0.277965 0.521004 0.788930 11.00000 0.04622 0.03475 =
0.06885 0.00415 0.01815 0.00155
AFIX 23
H63A 2 0.336383 0.506457 0.772395 11.00000 -1.20000
H63B 2 0.303699 0.536398 0.833125 11.00000 -1.20000
AFIX 0
C64 1 0.207599 0.469991 0.793406 11.00000 0.05507 0.03544 =
0.09271 -0.00253 0.03422 -0.00057
AFIX 23
H64A 2 0.179973 0.454917 0.749306 11.00000 -1.20000
H64B 2 0.246395 0.438399 0.819014 11.00000 -1.20000
AFIX 0
C65 1 0.060340 0.503023 0.848144 11.00000 0.04781 0.07127 =
0.09280 -0.01925 0.02743 -0.00712
HKLF 4
REM etp5a+c8dincdcm-meoh-150k_a.res in P2(1)/n
REM wR2 = 0.1335, GooF = S = 1.062, Restrained GooF = 1.073 for all data
REM R1 = 0.0480 for 9537 Fo > 4sig(Fo) and 0.0544 for all 11112 data
REM 704 parameters refined using 3 restraints
END
WGHT 0.0681 1.7435
REM Highest difference peak 0.357, deepest hole -0.344, 1-sigma level 0.048
Q1 1 0.4109 0.3991 0.8456 11.00000 0.05 0.36
Q2 1 0.2268 0.5156 0.7370 11.00000 0.05 0.26
Q3 1 0.2721 0.5812 0.8008 11.00000 0.05 0.26
Q4 1 0.2718 0.4406 0.5587 11.00000 0.05 0.22
Q5 1 0.3765 0.8231 0.6815 11.00000 0.05 0.21
Q6 1 0.6797 0.6516 0.7007 11.00000 0.05 0.18
Q7 1 0.4936 0.3432 0.8866 11.00000 0.05 0.17
Q8 1 0.4074 0.8222 0.8369 11.00000 0.05 0.16
Q9 1 0.3578 0.8040 0.8001 11.00000 0.05 0.16
Q10 1 0.4436 0.4578 0.7909 11.00000 0.05 0.16
;
_shelx_res_checksum 73132
_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
;
#######################################################################
#
# 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_etp5a+c10dinc+fib-2-1-2-150k
_database_code_depnum_ccdc_archive 'CCDC 2167173'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record
;
2022-04-18 deposited with the CCDC. 2022-05-31 downloaded from the CCDC.
;
_audit_creation_date 2022-02-16
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number 2016/4
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C55 H70 O10, C12 H20 N2'
_chemical_formula_sum 'C67 H90 N2 O10'
_chemical_formula_weight 1083.40
_chemical_melting_point ?
_chemical_oxdiff_formula C67H90N2O10
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 1 21/n 1'
_space_group_name_Hall '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 13.23130(10)
_cell_length_b 22.6354(2)
_cell_length_c 20.6987(2)
_cell_angle_alpha 90
_cell_angle_beta 100.5510(10)
_cell_angle_gamma 90
_cell_volume 6094.36(9)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 30344
_cell_measurement_temperature 150.00(10)
_cell_measurement_theta_max 68.4010
_cell_measurement_theta_min 2.8950
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 0.621
_exptl_absorpt_correction_T_max 0.912
_exptl_absorpt_correction_T_min 0.821
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.181
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 2344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -2 2 0.1080
4 -5 -4 0.1051
5 -5 -2 0.1290
0 -1 0 0.0872
1 -1 5 0.1744
-1 1 -5 0.1764
5 2 -4 0.1370
0 -1 5 0.1667
0 1 0 0.0802
_exptl_crystal_size_max 0.384
_exptl_crystal_size_mid 0.303
_exptl_crystal_size_min 0.167
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9964 -1.9997 2.0051 -0.0414 0.0366 -0.5966
3.9978 -5.0008 -4.0052 -0.4375 -0.1263 0.4147
4.9986 -5.0021 -2.0068 -0.4217 0.0497 0.5255
0.0003 -1.0003 -0.0002 -0.0662 0.0123 -0.0102
1.0029 -1.0030 4.9974 -0.0080 0.4115 0.0950
-1.0029 1.0030 -4.9974 0.0080 -0.4115 -0.0950
4.9952 2.0007 -4.0047 0.0131 -0.1853 0.6003
0.0033 -1.0027 4.9986 0.0046 0.3841 -0.0195
-0.0003 1.0003 0.0002 0.0662 -0.0123 0.0102
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0466
_diffrn_reflns_av_unetI/netI 0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 26
_diffrn_reflns_limit_k_min -27
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 48466
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 68.552
_diffrn_reflns_theta_min 2.920
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 150.00(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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 -83.00 1.00 0.50 0.36 -- -40.91 116.00-146.00 168
2 \w -105.00 -53.00 0.50 0.36 -- -40.91-162.00 -24.00 104
3 \w -111.00 -27.00 0.50 0.36 -- -40.91 162.00 2.00 168
4 \w 54.00 105.00 0.50 0.36 -- 40.91 162.00 2.00 102
5 \w -1.00 84.00 0.50 0.36 -- 40.91-116.00 125.00 170
6 \w 27.00 112.00 0.50 0.36 -- 40.91-162.00 -24.00 170
7 \w 32.00 108.00 0.50 1.44 -- 96.59-116.00 125.00 152
8 \w 53.00 156.00 0.50 1.44 -- 96.59 162.00 2.00 206
9 \w 81.00 157.00 0.50 1.44 -- 96.59 116.00-146.00 152
10 \w 32.00 136.00 0.50 1.44 -- 96.59-162.00 -24.00 208
11 \w -97.00 -14.00 0.50 0.36 -- -40.91 138.00 90.00 166
12 \w -50.00 27.00 0.50 0.36 -- -40.91 25.00 0.00 154
13 \w -104.00 -25.00 0.50 0.36 -- -40.91 -50.00 0.00 158
14 \w -104.00 -25.00 0.50 0.36 -- -40.91 -50.00 -90.00 158
15 \w -57.00 22.00 0.50 0.36 -- -40.91 50.00-180.00 158
16 \w 29.00 105.00 0.50 0.36 -- 40.91 37.00-150.00 152
17 \w -23.00 53.00 0.50 0.36 -- 40.91 -37.00 0.00 152
18 \w 26.00 51.00 0.50 0.36 -- 40.91 -37.00-120.00 50
19 \w -13.00 15.00 0.50 0.36 -- 40.91 -37.00-120.00 56
20 \w 48.00 74.00 0.50 0.36 -- 40.91-138.00-180.00 52
21 \w 34.00 123.00 0.50 1.44 -- 96.59-144.00 -60.00 178
22 \w 38.00 91.00 0.50 1.44 -- 96.59 -96.00 -60.00 106
23 \w 76.00 107.00 0.50 1.44 -- 96.59-117.00-180.00 62
24 \w 77.00 103.00 0.50 1.44 -- 96.59 -33.00-120.00 52
25 \w 88.00 155.00 0.50 1.44 -- 96.59 25.00 30.00 134
26 \w 72.00 98.00 0.50 1.44 -- 96.59 -96.00-180.00 52
27 \w 27.00 86.00 0.50 1.44 -- 96.59 -96.00 120.00 118
28 \w 116.00 157.00 0.50 1.44 -- 96.59 96.00-180.00 82
29 \w 85.00 111.00 0.50 1.44 -- 96.59 96.00-180.00 52
30 \w 33.00 108.00 0.50 1.44 -- 96.59 -59.00 -60.00 150
31 \w 77.00 157.00 0.50 1.44 -- 96.59 68.00-150.00 160
32 \w 39.00 109.00 0.50 1.44 -- 96.59 -59.00 90.00 140
33 \w 36.00 110.00 0.50 1.44 -- 96.59 -17.00 60.00 148
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0124866000
_diffrn_orient_matrix_UB_12 0.0661331000
_diffrn_orient_matrix_UB_13 0.0141867000
_diffrn_orient_matrix_UB_21 0.0274582000
_diffrn_orient_matrix_UB_22 -0.0123337000
_diffrn_orient_matrix_UB_23 0.0743534000
_diffrn_orient_matrix_UB_31 0.1145465000
_diffrn_orient_matrix_UB_32 0.0101909000
_diffrn_orient_matrix_UB_33 -0.0019402000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\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 9586
_reflns_number_total 11105
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max 0.708
_refine_diff_density_min -0.490
_refine_diff_density_rms 0.059
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.054
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 722
_refine_ls_number_reflns 11105
_refine_ls_number_restraints 55
_refine_ls_R_factor_all 0.0668
_refine_ls_R_factor_gt 0.0602
_refine_ls_restrained_S_all 1.071
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0942P)^2^+3.4113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1686
_refine_ls_wR_factor_ref 0.1750
_refine_special_details ?
_olex2_refinement_description
;
1. Restrained distances
C57-N1
1.42 with sigma of 0.02
N2-C67
1.15 with sigma of 0.02
N2-C66
1.42 with sigma of 0.02
N1-C56
1.15 with sigma of 0.02
2. Rigid body (RIGU) restrains
C57, N1, C56
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
C67, N2, C66
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
C59, C58, C57
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
C66, C65, C64
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
C59, C60, C61, C62
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C19(H19A,H19B), C20(H20A,H20B),
C22(H22A,H22B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C41(H41A,H41B),
C42(H42A,H42B), C44(H44A,H44B), C52(H52A,H52B), C53(H53A,H53B), C55(H55A,
H55B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
C66(H66A,H66B)
3.b Aromatic/amide H refined with riding coordinates:
C3(H3), C6(H6), C14(H14), C17(H17), C25(H25), C28(H28), C36(H36), C39(H39),
C47(H47), C50(H50)
3.c Idealised Me refined as rotating group:
C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C21(H21A,H21B,
H21C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C43(H43A,
H43B,H43C), C51(H51A,H51B,H51C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.49068(10) 0.65223(7) 0.33873(6) 0.0334(3) Uani 1 1 d . . . . .
O2 O 0.76120(10) 0.70906(7) 0.17328(6) 0.0345(3) Uani 1 1 d . . . . .
O3 O 0.35287(10) 0.70315(6) 0.10416(7) 0.0333(3) Uani 1 1 d . . . . .
O4 O 0.59525(10) 0.88514(6) 0.03957(7) 0.0324(3) Uani 1 1 d . . . . .
O5 O 0.22262(10) 0.90952(6) 0.09841(7) 0.0370(3) Uani 1 1 d . . . . .
O6 O 0.55020(10) 1.05639(6) 0.19534(6) 0.0324(3) Uani 1 1 d . . . . .
O7 O 0.26641(10) 0.99226(7) 0.33377(7) 0.0389(3) Uani 1 1 d . . . . .
O8 O 0.68615(11) 0.99668(7) 0.42648(7) 0.0394(3) Uani 1 1 d . . . . .
O9 O 0.43858(10) 0.82373(6) 0.48020(7) 0.0355(3) Uani 1 1 d . . . . .
O10 O 0.81700(10) 0.78723(6) 0.40872(7) 0.0324(3) Uani 1 1 d . . . . .
N1 N 0.2119(2) 0.78510(15) 0.28413(13) 0.0758(7) Uani 1 1 d D . . . .
N2 N 0.92682(19) 1.02204(11) 0.11756(17) 0.0740(7) Uani 1 1 d D . . . .
C1 C 0.65415(14) 0.68453(8) 0.32486(8) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.55550(14) 0.66626(8) 0.29592(9) 0.0264(4) Uani 1 1 d . . . . .
C3 C 0.52733(14) 0.66287(8) 0.22780(9) 0.0272(4) Uani 1 1 d . . . . .
H3 H 0.461433 0.650360 0.209286 0.033 Uiso 1 1 calc R U . . .
C4 C 0.59609(14) 0.67788(8) 0.18688(8) 0.0259(4) Uani 1 1 d . . . . .
C5 C 0.69517(14) 0.69548(8) 0.21567(9) 0.0266(4) Uani 1 1 d . . . . .
C6 C 0.72295(14) 0.69901(8) 0.28398(9) 0.0267(4) Uani 1 1 d . . . . .
H6 H 0.788937 0.711331 0.302549 0.032 Uiso 1 1 calc R U . . .
C7 C 0.33535(17) 0.62241(11) 0.36937(11) 0.0454(5) Uani 1 1 d . . . . .
H7A H 0.265592 0.610601 0.353304 0.068 Uiso 1 1 calc R U . . .
H7B H 0.335885 0.658213 0.394304 0.068 Uiso 1 1 calc R U . . .
H7C H 0.370311 0.591853 0.396948 0.068 Uiso 1 1 calc R U . . .
C8 C 0.38911(15) 0.63273(10) 0.31220(10) 0.0352(4) Uani 1 1 d . . . . .
H8A H 0.391356 0.596482 0.287510 0.042 Uiso 1 1 calc R U . . .
H8B H 0.352998 0.662481 0.283020 0.042 Uiso 1 1 calc R U . . .
C9 C 0.86616(15) 0.72030(12) 0.20165(11) 0.0439(5) Uani 1 1 d . . . . .
H9A H 0.895542 0.686517 0.227243 0.053 Uiso 1 1 calc R U . . .
H9B H 0.871198 0.754448 0.230370 0.053 Uiso 1 1 calc R U . . .
C10 C 0.92259(19) 0.73156(17) 0.14590(13) 0.0681(9) Uani 1 1 d . . . . .
H10A H 0.919227 0.696954 0.118784 0.102 Uiso 1 1 calc R U . . .
H10B H 0.993172 0.740707 0.163322 0.102 Uiso 1 1 calc R U . . .
H10C H 0.891341 0.764202 0.120083 0.102 Uiso 1 1 calc R U . . .
C11 C 0.56099(14) 0.67830(8) 0.11288(8) 0.0269(4) Uani 1 1 d . . . . .
H11A H 0.619095 0.669888 0.091783 0.032 Uiso 1 1 calc R U . . .
H11B H 0.510085 0.647545 0.100477 0.032 Uiso 1 1 calc R U . . .
C12 C 0.51510(14) 0.73758(8) 0.08926(8) 0.0255(4) Uani 1 1 d . . . . .
C13 C 0.41026(14) 0.74879(8) 0.08591(8) 0.0262(4) Uani 1 1 d . . . . .
C14 C 0.36956(14) 0.80384(8) 0.06556(8) 0.0263(4) Uani 1 1 d . . . . .
H14 H 0.299404 0.810395 0.062207 0.032 Uiso 1 1 calc R U . . .
C15 C 0.43197(14) 0.84924(8) 0.05015(8) 0.0251(4) Uani 1 1 d . . . . .
C16 C 0.53697(14) 0.83833(8) 0.05453(8) 0.0263(4) Uani 1 1 d . . . . .
C17 C 0.57712(14) 0.78274(8) 0.07311(8) 0.0269(4) Uani 1 1 d . . . . .
H17 H 0.646789 0.775697 0.074744 0.032 Uiso 1 1 calc R U . . .
C18 C 0.20550(17) 0.65949(11) 0.13259(11) 0.0425(5) Uani 1 1 d . . . . .
H18A H 0.221343 0.625660 0.108298 0.064 Uiso 1 1 calc R U . . .
H18B H 0.132308 0.662884 0.128675 0.064 Uiso 1 1 calc R U . . .
H18C H 0.236404 0.654959 0.178032 0.064 Uiso 1 1 calc R U . . .
C19 C 0.24684(14) 0.71413(9) 0.10564(9) 0.0307(4) Uani 1 1 d . . . . .
H19A H 0.209406 0.722335 0.061735 0.037 Uiso 1 1 calc R U . . .
H19B H 0.240015 0.747835 0.133465 0.037 Uiso 1 1 calc R U . . .
C20 C 0.69931(14) 0.87423(9) 0.03392(10) 0.0336(4) Uani 1 1 d . . . . .
H20A H 0.702787 0.842810 0.002541 0.040 Uiso 1 1 calc R U . . .
H20B H 0.739124 0.862562 0.076094 0.040 Uiso 1 1 calc R U . . .
C21 C 0.74088(16) 0.93091(10) 0.01086(11) 0.0397(5) Uani 1 1 d . . . . .
H21A H 0.704368 0.940304 -0.032388 0.060 Uiso 1 1 calc R U . . .
H21B H 0.812650 0.926218 0.009756 0.060 Uiso 1 1 calc R U . . .
H21C H 0.732087 0.962297 0.040529 0.060 Uiso 1 1 calc R U . . .
C22 C 0.38699(14) 0.90977(8) 0.03143(8) 0.0269(4) Uani 1 1 d . . . . .
H22A H 0.427360 0.929081 0.002895 0.032 Uiso 1 1 calc R U . . .
H22B H 0.317433 0.905279 0.007122 0.032 Uiso 1 1 calc R U . . .
C23 C 0.38528(14) 0.94831(8) 0.09108(8) 0.0257(4) Uani 1 1 d . . . . .
C24 C 0.30175(14) 0.94737(8) 0.12396(9) 0.0281(4) Uani 1 1 d . . . . .
C25 C 0.30111(14) 0.98317(8) 0.17833(9) 0.0296(4) Uani 1 1 d . . . . .
H25 H 0.244924 0.982089 0.199512 0.036 Uiso 1 1 calc R U . . .
C26 C 0.38323(14) 1.02076(8) 0.20177(9) 0.0283(4) Uani 1 1 d . . . . .
C27 C 0.46669(14) 1.02117(8) 0.16938(9) 0.0266(4) Uani 1 1 d . . . . .
C28 C 0.46743(14) 0.98504(8) 0.11506(8) 0.0265(4) Uani 1 1 d . . . . .
H28 H 0.524220 0.985558 0.094415 0.032 Uiso 1 1 calc R U . . .
C29 C 0.05368(19) 0.87235(14) 0.08255(16) 0.0641(8) Uani 1 1 d . . . . .
H29A H 0.043135 0.884700 0.037442 0.096 Uiso 1 1 calc R U . . .
H29B H -0.010432 0.873821 0.097967 0.096 Uiso 1 1 calc R U . . .
H29C H 0.079694 0.832660 0.086104 0.096 Uiso 1 1 calc R U . . .
C30 C 0.13006(17) 0.91296(12) 0.12359(14) 0.0506(6) Uani 1 1 d . . . . .
H30A H 0.104330 0.953183 0.120795 0.061 Uiso 1 1 calc R U . . .
H30B H 0.141868 0.900735 0.169271 0.061 Uiso 1 1 calc R U . . .
C31 C 0.58939(16) 1.09330(10) 0.14934(10) 0.0384(5) Uani 1 1 d . . . . .
H31A H 0.603741 1.069189 0.113342 0.046 Uiso 1 1 calc R U . . .
H31B H 0.653570 1.110962 0.170865 0.046 Uiso 1 1 calc R U . . .
C32 C 0.51604(19) 1.14107(11) 0.12251(11) 0.0487(6) Uani 1 1 d . . . . .
H32A H 0.546824 1.165857 0.093826 0.073 Uiso 1 1 calc R U . . .
H32B H 0.499847 1.164305 0.158055 0.073 Uiso 1 1 calc R U . . .
H32C H 0.454227 1.123816 0.098365 0.073 Uiso 1 1 calc R U . . .
C33 C 0.38254(16) 1.05878(9) 0.26182(9) 0.0317(4) Uani 1 1 d . . . . .
H33A H 0.312285 1.069340 0.264244 0.038 Uiso 1 1 calc R U . . .
H33B H 0.420340 1.094947 0.258010 0.038 Uiso 1 1 calc R U . . .
C34 C 0.43083(15) 1.02646(8) 0.32418(9) 0.0292(4) Uani 1 1 d . . . . .
C35 C 0.37105(14) 0.99130(9) 0.35782(9) 0.0304(4) Uani 1 1 d . . . . .
C36 C 0.41694(14) 0.95789(8) 0.41158(9) 0.0296(4) Uani 1 1 d . . . . .
H36 H 0.376206 0.934068 0.432979 0.035 Uiso 1 1 calc R U . . .
C37 C 0.52249(14) 0.95939(8) 0.43395(9) 0.0278(4) Uani 1 1 d . . . . .
C38 C 0.58208(14) 0.99604(9) 0.40159(9) 0.0301(4) Uani 1 1 d . . . . .
C39 C 0.53598(15) 1.02902(8) 0.34724(9) 0.0309(4) Uani 1 1 d . . . . .
H39 H 0.576481 1.053192 0.326053 0.037 Uiso 1 1 calc R U . . .
C40 C 0.0923(2) 0.97551(18) 0.33709(17) 0.0804(11) Uani 1 1 d . . . . .
H40A H 0.081717 0.963700 0.291801 0.121 Uiso 1 1 calc R U . . .
H40B H 0.080503 1.017206 0.339742 0.121 Uiso 1 1 calc R U . . .
H40C H 0.045425 0.954508 0.359072 0.121 Uiso 1 1 calc R U . . .
C41 C 0.20143(17) 0.96151(13) 0.36957(13) 0.0518(6) Uani 1 1 d . . . . .
H41A H 0.213937 0.974342 0.415051 0.062 Uiso 1 1 calc R U . . .
H41B H 0.213903 0.919329 0.368413 0.062 Uiso 1 1 calc R U . . .
C42 C 0.74961(17) 1.03410(11) 0.39621(12) 0.0456(5) Uani 1 1 d . . . . .
H42A H 0.729185 1.075007 0.399274 0.055 Uiso 1 1 calc R U . . .
H42B H 0.743917 1.023931 0.350162 0.055 Uiso 1 1 calc R U . . .
C43 C 0.85853(18) 1.02526(12) 0.43204(15) 0.0569(7) Uani 1 1 d . . . . .
H43A H 0.904518 1.047846 0.410853 0.085 Uiso 1 1 calc R U . . .
H43B H 0.876113 0.984152 0.431319 0.085 Uiso 1 1 calc R U . . .
H43C H 0.864264 1.038171 0.476742 0.085 Uiso 1 1 calc R U . . .
C44 C 0.57142(14) 0.92068(8) 0.49086(9) 0.0288(4) Uani 1 1 d . . . . .
H44A H 0.632577 0.940016 0.514522 0.035 Uiso 1 1 calc R U . . .
H44B H 0.523777 0.915766 0.520933 0.035 Uiso 1 1 calc R U . . .
C45 C 0.60022(14) 0.86057(8) 0.46781(8) 0.0267(4) Uani 1 1 d . . . . .
C46 C 0.53260(13) 0.81291(8) 0.46260(8) 0.0268(4) Uani 1 1 d . . . . .
C47 C 0.56108(13) 0.75812(8) 0.44136(8) 0.0266(4) Uani 1 1 d . . . . .
H47 H 0.515507 0.726585 0.439034 0.032 Uiso 1 1 calc R U . . .
C48 C 0.65667(13) 0.74955(8) 0.42347(8) 0.0251(4) Uani 1 1 d . . . . .
C49 C 0.72376(13) 0.79776(8) 0.42773(8) 0.0267(4) Uani 1 1 d . . . . .
C50 C 0.69582(14) 0.85186(8) 0.45015(8) 0.0270(4) Uani 1 1 d . . . . .
H50 H 0.741983 0.883180 0.453515 0.032 Uiso 1 1 calc R U . . .
C51 C 0.26290(17) 0.80459(12) 0.47974(13) 0.0507(6) Uani 1 1 d . . . . .
H51A H 0.243783 0.838571 0.452492 0.076 Uiso 1 1 calc R U . . .
H51B H 0.272441 0.815959 0.525132 0.076 Uiso 1 1 calc R U . . .
H51C H 0.209560 0.775379 0.470810 0.076 Uiso 1 1 calc R U . . .
C52 C 0.36147(15) 0.77928(10) 0.46530(10) 0.0360(4) Uani 1 1 d . . . . .
H52A H 0.380911 0.744461 0.492002 0.043 Uiso 1 1 calc R U . . .
H52B H 0.353013 0.768107 0.419384 0.043 Uiso 1 1 calc R U . . .
C53 C 0.89171(15) 0.83330(10) 0.41996(11) 0.0373(5) Uani 1 1 d . . . . .
H53A H 0.906686 0.843605 0.466212 0.045 Uiso 1 1 calc R U . . .
H53B H 0.866359 0.868213 0.394983 0.045 Uiso 1 1 calc R U . . .
C54 C 0.98685(18) 0.81050(12) 0.39822(16) 0.0599(7) Uani 1 1 d . . . . .
H54A H 0.971521 0.801607 0.352117 0.090 Uiso 1 1 calc R U . . .
H54B H 1.010000 0.775336 0.422395 0.090 Uiso 1 1 calc R U . . .
H54C H 1.039781 0.840010 0.406285 0.090 Uiso 1 1 calc R U . . .
C55 C 0.68520(14) 0.68999(8) 0.39898(8) 0.0265(4) Uani 1 1 d . . . . .
H55A H 0.651602 0.659160 0.419816 0.032 Uiso 1 1 calc R U . . .
H55B H 0.758876 0.684336 0.411376 0.032 Uiso 1 1 calc R U . . .
C56 C 0.1517(3) 0.7493(2) 0.2843(2) 0.1015(13) Uani 1 1 d D . . . .
C57 C 0.2798(2) 0.82142(16) 0.28968(17) 0.0719(8) Uani 1 1 d D . . . .
H57A H 0.296623 0.832437 0.335682 0.086 Uiso 1 1 calc R U . . .
H57B H 0.252079 0.856339 0.265584 0.086 Uiso 1 1 calc R U . . .
C58 C 0.3792(3) 0.80596(16) 0.26754(17) 0.0740(8) Uani 1 1 d . . . . .
H58A H 0.409705 0.771887 0.292119 0.089 Uiso 1 1 calc R U . . .
H58B H 0.364429 0.795181 0.221418 0.089 Uiso 1 1 calc R U . . .
C59 C 0.4526(2) 0.85415(13) 0.27659(14) 0.0596(6) Uani 1 1 d . . . . .
H59A H 0.468877 0.864293 0.322867 0.072 Uiso 1 1 calc R U . . .
H59B H 0.421706 0.888533 0.252865 0.072 Uiso 1 1 calc R U . . .
C60 C 0.5493(2) 0.83906(13) 0.25320(14) 0.0599(6) Uani 1 1 d . . . . .
H60A H 0.531891 0.828194 0.207172 0.072 Uiso 1 1 calc R U . . .
H60B H 0.579314 0.804575 0.277160 0.072 Uiso 1 1 calc R U . . .
C61 C 0.6299(2) 0.88725(12) 0.26034(13) 0.0571(6) Uani 1 1 d . . . . .
H61A H 0.599831 0.921868 0.236653 0.069 Uiso 1 1 calc R U . . .
H61B H 0.647879 0.897891 0.306408 0.069 Uiso 1 1 calc R U . . .
C62 C 0.7249(3) 0.87197(13) 0.23652(18) 0.0703(8) Uani 1 1 d . . . . .
H62A H 0.706157 0.860539 0.190717 0.084 Uiso 1 1 calc R U . . .
H62B H 0.754807 0.837559 0.260666 0.084 Uiso 1 1 calc R U . . .
C63 C 0.8086(2) 0.92005(14) 0.24184(17) 0.0660(7) Uani 1 1 d . . . . .
H63A H 0.832393 0.929335 0.287866 0.079 Uiso 1 1 calc R U . . .
H63B H 0.866610 0.904412 0.224633 0.079 Uiso 1 1 calc R U . . .
C64 C 0.7736(2) 0.97487(13) 0.20641(15) 0.0616(7) Uani 1 1 d . . . . .
H64A H 0.716770 0.991128 0.224317 0.074 Uiso 1 1 calc R U . . .
H64B H 0.748450 0.965555 0.160547 0.074 Uiso 1 1 calc R U . . .
C65 C 0.8557(2) 1.02024(14) 0.2107(2) 0.0780(9) Uani 1 1 d . . . . .
H65A H 0.824713 1.057084 0.193144 0.094 Uiso 1 1 calc R U . . .
H65B H 0.884830 1.026736 0.256632 0.094 Uiso 1 1 calc R U . . .
C66 C 0.9382(2) 1.00556(15) 0.17618(19) 0.0766(9) Uani 1 1 d D . . . .
H66A H 1.001295 1.022787 0.200018 0.092 Uiso 1 1 calc R U . . .
H66B H 0.947016 0.963002 0.177361 0.092 Uiso 1 1 calc R U . . .
C67 C 0.9270(3) 1.03562(15) 0.0657(2) 0.0800(9) Uani 1 1 d D . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0310(7) 0.0460(8) 0.0223(6) -0.0005(6) 0.0029(5) -0.0116(6)
O2 0.0259(7) 0.0501(8) 0.0275(6) 0.0032(6) 0.0048(5) 0.0000(6)
O3 0.0264(7) 0.0303(7) 0.0411(7) 0.0090(6) 0.0005(5) -0.0027(5)
O4 0.0304(7) 0.0287(7) 0.0395(7) 0.0034(6) 0.0104(6) -0.0018(5)
O5 0.0282(7) 0.0380(8) 0.0449(8) -0.0073(6) 0.0069(6) -0.0058(6)
O6 0.0335(7) 0.0354(7) 0.0263(6) -0.0019(5) 0.0001(5) -0.0065(6)
O7 0.0294(7) 0.0488(9) 0.0380(8) 0.0086(7) 0.0047(6) 0.0044(6)
O8 0.0323(7) 0.0437(8) 0.0406(8) 0.0074(6) 0.0029(6) -0.0043(6)
O9 0.0273(7) 0.0360(8) 0.0447(8) -0.0033(6) 0.0103(6) 0.0001(6)
O10 0.0248(6) 0.0331(7) 0.0397(7) -0.0042(6) 0.0073(5) -0.0015(5)
N1 0.0562(13) 0.109(2) 0.0627(14) -0.0129(15) 0.0130(12) -0.0095(12)
N2 0.0526(13) 0.0506(14) 0.1137(17) 0.0162(14) 0.0020(14) -0.0116(11)
C1 0.0283(9) 0.0210(8) 0.0240(8) 0.0000(7) 0.0004(7) 0.0038(7)
C2 0.0285(9) 0.0251(9) 0.0249(9) 0.0016(7) 0.0035(7) -0.0002(7)
C3 0.0275(9) 0.0268(9) 0.0250(9) -0.0004(7) -0.0007(7) -0.0002(7)
C4 0.0290(9) 0.0235(9) 0.0241(9) 0.0005(7) 0.0016(7) 0.0046(7)
C5 0.0266(9) 0.0268(9) 0.0264(9) 0.0025(7) 0.0047(7) 0.0045(7)
C6 0.0245(9) 0.0267(9) 0.0270(9) -0.0002(7) -0.0003(7) 0.0034(7)
C7 0.0418(12) 0.0576(14) 0.0383(11) -0.0069(10) 0.0114(9) -0.0181(11)
C8 0.0315(10) 0.0429(11) 0.0304(10) -0.0043(8) 0.0035(8) -0.0108(9)
C9 0.0273(10) 0.0693(16) 0.0348(11) 0.0018(10) 0.0044(8) -0.0040(10)
C10 0.0347(12) 0.127(3) 0.0443(13) 0.0016(16) 0.0111(10) -0.0178(15)
C11 0.0309(9) 0.0254(9) 0.0233(8) -0.0009(7) 0.0025(7) 0.0023(7)
C12 0.0298(9) 0.0267(9) 0.0187(8) -0.0013(7) 0.0014(6) 0.0013(7)
C13 0.0283(9) 0.0265(9) 0.0223(8) 0.0002(7) 0.0005(7) -0.0034(7)
C14 0.0250(9) 0.0295(9) 0.0230(8) -0.0010(7) 0.0004(7) -0.0003(7)
C15 0.0296(9) 0.0260(9) 0.0184(8) -0.0014(7) 0.0005(6) 0.0000(7)
C16 0.0296(9) 0.0274(9) 0.0220(8) -0.0012(7) 0.0045(7) -0.0022(7)
C17 0.0268(9) 0.0304(9) 0.0236(8) -0.0010(7) 0.0049(7) 0.0015(7)
C18 0.0375(11) 0.0502(13) 0.0374(11) 0.0086(10) 0.0003(9) -0.0132(10)
C19 0.0274(9) 0.0368(10) 0.0264(9) 0.0010(8) 0.0011(7) -0.0046(8)
C20 0.0277(9) 0.0379(11) 0.0351(10) 0.0034(8) 0.0055(8) -0.0007(8)
C21 0.0350(10) 0.0421(12) 0.0434(11) 0.0021(9) 0.0107(9) -0.0059(9)
C22 0.0295(9) 0.0271(9) 0.0226(8) 0.0010(7) 0.0012(7) 0.0002(7)
C23 0.0283(9) 0.0237(9) 0.0233(8) 0.0035(7) 0.0000(7) 0.0025(7)
C24 0.0266(9) 0.0252(9) 0.0314(9) 0.0028(7) 0.0021(7) 0.0011(7)
C25 0.0289(9) 0.0299(10) 0.0309(9) 0.0028(8) 0.0078(7) 0.0041(7)
C26 0.0336(9) 0.0253(9) 0.0251(9) 0.0027(7) 0.0030(7) 0.0061(7)
C27 0.0293(9) 0.0243(9) 0.0242(8) 0.0025(7) -0.0005(7) 0.0004(7)
C28 0.0270(9) 0.0270(9) 0.0250(8) 0.0034(7) 0.0035(7) 0.0010(7)
C29 0.0348(12) 0.0710(18) 0.086(2) -0.0083(16) 0.0101(12) -0.0171(12)
C30 0.0321(11) 0.0550(14) 0.0676(15) -0.0083(12) 0.0167(11) -0.0070(10)
C31 0.0421(11) 0.0387(11) 0.0349(10) -0.0064(9) 0.0085(9) -0.0148(9)
C32 0.0596(14) 0.0428(13) 0.0384(11) 0.0060(10) -0.0048(10) -0.0146(11)
C33 0.0397(10) 0.0280(9) 0.0270(9) -0.0009(8) 0.0053(8) 0.0067(8)
C34 0.0362(10) 0.0264(9) 0.0247(9) -0.0033(7) 0.0050(7) 0.0049(8)
C35 0.0312(10) 0.0310(10) 0.0285(9) -0.0029(8) 0.0045(7) 0.0049(8)
C36 0.0337(10) 0.0286(9) 0.0274(9) -0.0010(7) 0.0082(7) 0.0038(8)
C37 0.0334(9) 0.0256(9) 0.0244(8) -0.0034(7) 0.0055(7) 0.0034(7)
C38 0.0322(10) 0.0292(9) 0.0281(9) -0.0036(7) 0.0034(7) 0.0023(8)
C39 0.0394(10) 0.0271(9) 0.0273(9) -0.0011(7) 0.0094(8) 0.0004(8)
C40 0.0347(13) 0.117(3) 0.089(2) 0.042(2) 0.0116(14) 0.0044(15)
C41 0.0350(11) 0.0688(17) 0.0519(14) 0.0172(12) 0.0087(10) 0.0008(11)
C42 0.0414(12) 0.0422(12) 0.0541(13) 0.0045(10) 0.0112(10) -0.0063(10)
C43 0.0388(12) 0.0509(15) 0.0801(18) 0.0082(13) 0.0086(12) -0.0083(11)
C44 0.0336(9) 0.0283(10) 0.0237(8) -0.0020(7) 0.0031(7) 0.0013(8)
C45 0.0295(9) 0.0280(9) 0.0209(8) 0.0008(7) 0.0001(7) 0.0026(7)
C46 0.0244(9) 0.0319(10) 0.0232(8) 0.0021(7) 0.0018(7) 0.0021(7)
C47 0.0258(9) 0.0290(9) 0.0231(8) 0.0003(7) -0.0004(7) -0.0028(7)
C48 0.0259(8) 0.0283(9) 0.0191(8) 0.0011(7) -0.0016(6) 0.0017(7)
C49 0.0242(9) 0.0315(9) 0.0228(8) 0.0013(7) 0.0005(7) 0.0011(7)
C50 0.0266(9) 0.0282(9) 0.0245(8) -0.0002(7) 0.0004(7) -0.0028(7)
C51 0.0303(11) 0.0558(15) 0.0675(16) 0.0170(12) 0.0130(10) 0.0032(10)
C52 0.0283(10) 0.0414(11) 0.0383(10) 0.0044(9) 0.0057(8) -0.0035(8)
C53 0.0283(10) 0.0356(11) 0.0469(12) 0.0008(9) 0.0043(8) -0.0044(8)
C54 0.0304(12) 0.0531(15) 0.099(2) -0.0038(14) 0.0191(13) -0.0048(10)
C55 0.0275(9) 0.0268(9) 0.0234(8) 0.0003(7) -0.0004(7) 0.0010(7)
C56 0.066(2) 0.127(3) 0.119(3) -0.028(3) 0.037(2) -0.0283(19)
C57 0.0644(15) 0.0782(19) 0.0740(19) -0.0073(16) 0.0150(14) -0.0023(12)
C58 0.0777(18) 0.0773(19) 0.0724(19) -0.0222(16) 0.0282(16) -0.0094(14)
C59 0.0662(14) 0.0550(15) 0.0564(15) 0.0001(12) 0.0080(12) 0.0092(11)
C60 0.0715(15) 0.0551(15) 0.0545(14) -0.0032(12) 0.0150(12) 0.0097(11)
C61 0.0714(14) 0.0437(13) 0.0517(14) 0.0057(11) -0.0006(11) 0.0081(11)
C62 0.0850(18) 0.0455(15) 0.084(2) -0.0022(14) 0.0244(16) 0.0005(14)
C63 0.0551(16) 0.0617(18) 0.080(2) -0.0005(15) 0.0102(14) 0.0064(13)
C64 0.0578(15) 0.0645(17) 0.0637(16) 0.0018(14) 0.0142(13) -0.0043(12)
C65 0.0536(15) 0.0583(17) 0.125(3) 0.0028(18) 0.0239(16) 0.0027(12)
C66 0.0423(14) 0.0654(18) 0.127(2) 0.0463(18) 0.0274(15) 0.0171(13)
C67 0.078(2) 0.0576(18) 0.0942(18) 0.0050(16) -0.0114(17) -0.0207(16)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.378(2) . ?
O1 C8 1.425(2) . ?
O2 C5 1.381(2) . ?
O2 C9 1.428(2) . ?
O3 C13 1.375(2) . ?
O3 C19 1.431(2) . ?
O4 C16 1.379(2) . ?
O4 C20 1.424(2) . ?
O5 C24 1.381(2) . ?
O5 C30 1.418(3) . ?
O6 C27 1.388(2) . ?
O6 C31 1.433(2) . ?
O7 C35 1.383(2) . ?
O7 C41 1.416(3) . ?
O8 C38 1.379(2) . ?
O8 C42 1.417(3) . ?
O9 C46 1.381(2) . ?
O9 C52 1.426(2) . ?
O10 C49 1.383(2) . ?
O10 C53 1.426(2) . ?
N1 C56 1.136(5) . ?
N1 C57 1.208(4) . ?
N2 C66 1.252(4) . ?
N2 C67 1.116(4) . ?
C1 C2 1.395(3) . ?
C1 C6 1.391(3) . ?
C1 C55 1.519(2) . ?
C2 C3 1.393(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(3) . ?
C4 C5 1.395(3) . ?
C4 C11 1.517(2) . ?
C5 C6 1.396(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C8 1.506(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.506(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.516(2) . ?
C12 C13 1.399(3) . ?
C12 C17 1.389(3) . ?
C13 C14 1.392(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(3) . ?
C15 C16 1.398(3) . ?
C15 C22 1.516(2) . ?
C16 C17 1.392(3) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C19 1.501(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.507(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.515(2) . ?
C23 C24 1.400(3) . ?
C23 C28 1.386(3) . ?
C24 C25 1.388(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(3) . ?
C26 C27 1.393(3) . ?
C26 C33 1.513(3) . ?
C27 C28 1.392(3) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30 1.508(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.491(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.519(3) . ?
C34 C35 1.395(3) . ?
C34 C39 1.387(3) . ?
C35 C36 1.390(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(3) . ?
C37 C38 1.397(3) . ?
C37 C44 1.515(3) . ?
C38 C39 1.394(3) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C41 1.510(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.508(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.514(3) . ?
C45 C46 1.393(3) . ?
C45 C50 1.394(3) . ?
C46 C47 1.391(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.395(3) . ?
C48 C49 1.399(3) . ?
C48 C55 1.512(3) . ?
C49 C50 1.384(3) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 C52 1.504(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.503(3) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.511(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.450(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.487(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.514(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.473(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.543(4) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.472(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.485(4) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.449(4) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C8 118.51(14) . . ?
C5 O2 C9 117.32(15) . . ?
C13 O3 C19 117.92(14) . . ?
C16 O4 C20 118.29(15) . . ?
C24 O5 C30 118.06(16) . . ?
C27 O6 C31 115.88(14) . . ?
C35 O7 C41 117.88(16) . . ?
C38 O8 C42 118.23(16) . . ?
C46 O9 C52 117.48(15) . . ?
C49 O10 C53 117.09(15) . . ?
C56 N1 C57 174.0(4) . . ?
C67 N2 C66 172.9(4) . . ?
C2 C1 C55 121.10(16) . . ?
C6 C1 C2 118.27(16) . . ?
C6 C1 C55 120.61(16) . . ?
O1 C2 C1 115.82(15) . . ?
O1 C2 C3 123.73(16) . . ?
C3 C2 C1 120.45(17) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.21(17) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.49(16) . . ?
C3 C4 C11 120.13(16) . . ?
C5 C4 C11 121.29(16) . . ?
O2 C5 C4 116.51(16) . . ?
O2 C5 C6 123.40(16) . . ?
C4 C5 C6 120.09(16) . . ?
C1 C6 C5 121.48(17) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
O1 C8 C7 107.03(16) . . ?
O1 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
O2 C9 H9A 110.3 . . ?
O2 C9 H9B 110.3 . . ?
O2 C9 C10 107.23(18) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.4 . . ?
C4 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C4 111.20(14) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C13 C12 C11 120.74(16) . . ?
C17 C12 C11 120.62(16) . . ?
C17 C12 C13 118.58(17) . . ?
O3 C13 C12 116.25(16) . . ?
O3 C13 C14 123.59(16) . . ?
C14 C13 C12 120.16(17) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.18(17) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 118.63(17) . . ?
C14 C15 C22 120.30(16) . . ?
C16 C15 C22 121.04(16) . . ?
O4 C16 C15 116.09(16) . . ?
O4 C16 C17 123.77(16) . . ?
C17 C16 C15 120.14(17) . . ?
C12 C17 C16 121.27(17) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
O3 C19 C18 106.88(16) . . ?
O3 C19 H19A 110.3 . . ?
O3 C19 H19B 110.3 . . ?
C18 C19 H19A 110.3 . . ?
C18 C19 H19B 110.3 . . ?
H19A C19 H19B 108.6 . . ?
O4 C20 H20A 110.3 . . ?
O4 C20 H20B 110.3 . . ?
O4 C20 C21 107.02(16) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.2 . . ?
C15 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C15 112.08(14) . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C24 C23 C22 121.20(16) . . ?
C28 C23 C22 120.62(16) . . ?
C28 C23 C24 118.17(16) . . ?
O5 C24 C23 115.71(16) . . ?
O5 C24 C25 123.77(17) . . ?
C25 C24 C23 120.51(17) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.20(17) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C33 120.74(17) . . ?
C27 C26 C25 118.17(17) . . ?
C27 C26 C33 121.07(17) . . ?
O6 C27 C26 117.53(16) . . ?
O6 C27 C28 121.83(16) . . ?
C28 C27 C26 120.56(17) . . ?
C23 C28 C27 121.37(17) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
O5 C30 C29 107.1(2) . . ?
O5 C30 H30A 110.3 . . ?
O5 C30 H30B 110.3 . . ?
C29 C30 H30A 110.3 . . ?
C29 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
O6 C31 H31A 109.1 . . ?
O6 C31 H31B 109.1 . . ?
O6 C31 C32 112.35(18) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.4 . . ?
C26 C33 H33B 109.4 . . ?
C26 C33 C34 111.05(15) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C35 C34 C33 120.68(17) . . ?
C39 C34 C33 120.77(17) . . ?
C39 C34 C35 118.49(17) . . ?
O7 C35 C34 115.67(17) . . ?
O7 C35 C36 123.96(18) . . ?
C36 C35 C34 120.37(18) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.25(18) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 118.42(17) . . ?
C36 C37 C44 120.36(17) . . ?
C38 C37 C44 121.19(17) . . ?
O8 C38 C37 116.08(17) . . ?
O8 C38 C39 123.73(18) . . ?
C39 C38 C37 120.19(18) . . ?
C34 C39 C38 121.22(18) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
O7 C41 C40 106.6(2) . . ?
O7 C41 H41A 110.4 . . ?
O7 C41 H41B 110.4 . . ?
C40 C41 H41A 110.4 . . ?
C40 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
O8 C42 H42A 110.3 . . ?
O8 C42 H42B 110.3 . . ?
O8 C42 C43 107.07(19) . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C44 H44A 109.3 . . ?
C37 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 C37 111.79(14) . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C46 C45 C44 121.70(16) . . ?
C46 C45 C50 118.11(17) . . ?
C50 C45 C44 120.19(17) . . ?
O9 C46 C45 116.05(16) . . ?
O9 C46 C47 123.44(17) . . ?
C47 C46 C45 120.51(16) . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.29(17) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C49 118.05(17) . . ?
C47 C48 C55 120.48(16) . . ?
C49 C48 C55 121.47(16) . . ?
O10 C49 C48 115.87(16) . . ?
O10 C49 C50 123.73(17) . . ?
C50 C49 C48 120.41(16) . . ?
C45 C50 H50 119.2 . . ?
C49 C50 C45 121.62(17) . . ?
C49 C50 H50 119.2 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
O9 C52 C51 107.50(18) . . ?
O9 C52 H52A 110.2 . . ?
O9 C52 H52B 110.2 . . ?
C51 C52 H52A 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
O10 C53 H53A 110.3 . . ?
O10 C53 H53B 110.3 . . ?
O10 C53 C54 107.07(18) . . ?
H53A C53 H53B 108.6 . . ?
C54 C53 H53A 110.3 . . ?
C54 C53 H53B 110.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 C55 H55A 109.2 . . ?
C1 C55 H55B 109.2 . . ?
C48 C55 C1 111.91(14) . . ?
C48 C55 H55A 109.2 . . ?
C48 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
N1 C57 H57A 107.5 . . ?
N1 C57 H57B 107.5 . . ?
N1 C57 C58 119.2(3) . . ?
H57A C57 H57B 107.0 . . ?
C58 C57 H57A 107.5 . . ?
C58 C57 H57B 107.5 . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 C57 112.7(3) . . ?
C59 C58 H58A 109.0 . . ?
C59 C58 H58B 109.0 . . ?
C58 C59 H59A 109.1 . . ?
C58 C59 H59B 109.1 . . ?
C58 C59 C60 112.4(3) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C59 C60 H60A 108.3 . . ?
C59 C60 H60B 108.3 . . ?
C59 C60 C61 115.8(2) . . ?
H60A C60 H60B 107.4 . . ?
C61 C60 H60A 108.3 . . ?
C61 C60 H60B 108.3 . . ?
C60 C61 H61A 108.5 . . ?
C60 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C62 C61 C60 115.3(2) . . ?
C62 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
C61 C62 H62A 108.0 . . ?
C61 C62 H62B 108.0 . . ?
C61 C62 C63 117.1(3) . . ?
H62A C62 H62B 107.3 . . ?
C63 C62 H62A 108.0 . . ?
C63 C62 H62B 108.0 . . ?
C62 C63 H63A 108.8 . . ?
C62 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 C62 113.7(2) . . ?
C64 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
C63 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
C63 C64 C65 113.2(3) . . ?
H64A C64 H64B 107.8 . . ?
C65 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
C64 C65 H65A 108.5 . . ?
C64 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?
C66 C65 C64 114.9(3) . . ?
C66 C65 H65A 108.5 . . ?
C66 C65 H65B 108.5 . . ?
N2 C66 C65 116.2(3) . . ?
N2 C66 H66A 108.2 . . ?
N2 C66 H66B 108.2 . . ?
C65 C66 H66A 108.2 . . ?
C65 C66 H66B 108.2 . . ?
H66A C66 H66B 107.4 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 179.73(17) . . . . ?
O2 C5 C6 C1 -179.57(17) . . . . ?
O3 C13 C14 C15 177.39(16) . . . . ?
O4 C16 C17 C12 178.34(16) . . . . ?
O5 C24 C25 C26 -179.74(17) . . . . ?
O6 C27 C28 C23 177.43(16) . . . . ?
O7 C35 C36 C37 -179.14(17) . . . . ?
O8 C38 C39 C34 179.73(17) . . . . ?
O9 C46 C47 C48 179.34(16) . . . . ?
O10 C49 C50 C45 178.99(16) . . . . ?
N1 C57 C58 C59 179.3(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 O1 C8 C7 -178.38(17) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C2 C1 C55 C48 -86.0(2) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C2 C3 C4 C11 -175.32(17) . . . . ?
C3 C4 C5 O2 179.03(16) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C3 C4 C11 C12 87.4(2) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C4 C11 C12 C13 -88.8(2) . . . . ?
C4 C11 C12 C17 88.4(2) . . . . ?
C5 O2 C9 C10 177.9(2) . . . . ?
C5 C4 C11 C12 -89.0(2) . . . . ?
C6 C1 C2 O1 179.73(16) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C1 C55 C48 92.5(2) . . . . ?
C8 O1 C2 C1 -179.43(17) . . . . ?
C8 O1 C2 C3 0.4(3) . . . . ?
C9 O2 C5 C4 -172.71(18) . . . . ?
C9 O2 C5 C6 7.7(3) . . . . ?
C11 C4 C5 O2 -4.5(3) . . . . ?
C11 C4 C5 C6 175.06(16) . . . . ?
C11 C12 C13 O3 -0.9(2) . . . . ?
C11 C12 C13 C14 178.53(15) . . . . ?
C11 C12 C17 C16 -176.73(15) . . . . ?
C12 C13 C14 C15 -2.0(3) . . . . ?
C13 O3 C19 C18 -175.07(15) . . . . ?
C13 C12 C17 C16 0.6(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C13 C14 C15 C22 -176.89(15) . . . . ?
C14 C15 C16 O4 -179.13(15) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C14 C15 C22 C23 86.5(2) . . . . ?
C15 C16 C17 C12 -1.7(3) . . . . ?
C15 C22 C23 C24 -88.2(2) . . . . ?
C15 C22 C23 C28 91.0(2) . . . . ?
C16 O4 C20 C21 174.43(15) . . . . ?
C16 C15 C22 C23 -91.3(2) . . . . ?
C17 C12 C13 O3 -178.23(15) . . . . ?
C17 C12 C13 C14 1.2(3) . . . . ?
C19 O3 C13 C12 175.89(15) . . . . ?
C19 O3 C13 C14 -3.5(3) . . . . ?
C20 O4 C16 C15 -171.02(15) . . . . ?
C20 O4 C16 C17 9.0(3) . . . . ?
C22 C15 C16 O4 -1.3(2) . . . . ?
C22 C15 C16 C17 178.68(15) . . . . ?
C22 C23 C24 O5 -0.1(2) . . . . ?
C22 C23 C24 C25 -179.66(17) . . . . ?
C22 C23 C28 C27 179.34(16) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 O5 C30 C29 173.8(2) . . . . ?
C24 C23 C28 C27 -1.4(3) . . . . ?
C24 C25 C26 C27 -0.5(3) . . . . ?
C24 C25 C26 C33 -178.90(17) . . . . ?
C25 C26 C27 O6 -176.62(16) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C25 C26 C33 C34 89.9(2) . . . . ?
C26 C27 C28 C23 0.8(3) . . . . ?
C26 C33 C34 C35 -89.4(2) . . . . ?
C26 C33 C34 C39 87.6(2) . . . . ?
C27 O6 C31 C32 68.0(2) . . . . ?
C27 C26 C33 C34 -88.5(2) . . . . ?
C28 C23 C24 O5 -179.30(16) . . . . ?
C28 C23 C24 C25 1.1(3) . . . . ?
C30 O5 C24 C23 -171.01(18) . . . . ?
C30 O5 C24 C25 8.6(3) . . . . ?
C31 O6 C27 C26 -132.31(18) . . . . ?
C31 O6 C27 C28 51.0(2) . . . . ?
C33 C26 C27 O6 1.8(3) . . . . ?
C33 C26 C27 C28 178.58(16) . . . . ?
C33 C34 C35 O7 -5.1(3) . . . . ?
C33 C34 C35 C36 174.49(17) . . . . ?
C33 C34 C39 C38 -175.17(17) . . . . ?
C34 C35 C36 C37 1.3(3) . . . . ?
C35 O7 C41 C40 173.8(2) . . . . ?
C35 C34 C39 C38 1.9(3) . . . . ?
C35 C36 C37 C38 0.8(3) . . . . ?
C35 C36 C37 C44 -177.45(17) . . . . ?
C36 C37 C38 O8 178.89(16) . . . . ?
C36 C37 C38 C39 -1.5(3) . . . . ?
C36 C37 C44 C45 88.6(2) . . . . ?
C37 C38 C39 C34 0.1(3) . . . . ?
C37 C44 C45 C46 -91.1(2) . . . . ?
C37 C44 C45 C50 87.9(2) . . . . ?
C38 O8 C42 C43 -178.98(19) . . . . ?
C38 C37 C44 C45 -89.5(2) . . . . ?
C39 C34 C35 O7 177.80(16) . . . . ?
C39 C34 C35 C36 -2.6(3) . . . . ?
C41 O7 C35 C34 -174.52(19) . . . . ?
C41 O7 C35 C36 5.9(3) . . . . ?
C42 O8 C38 C37 -178.71(18) . . . . ?
C42 O8 C38 C39 1.7(3) . . . . ?
C44 C37 C38 O8 -2.9(3) . . . . ?
C44 C37 C38 C39 176.74(17) . . . . ?
C44 C45 C46 O9 -0.5(2) . . . . ?
C44 C45 C46 C47 -179.92(16) . . . . ?
C44 C45 C50 C49 -178.79(16) . . . . ?
C45 C46 C47 C48 -1.3(3) . . . . ?
C46 O9 C52 C51 -171.80(17) . . . . ?
C46 C45 C50 C49 0.3(3) . . . . ?
C46 C47 C48 C49 0.3(3) . . . . ?
C46 C47 C48 C55 -178.56(15) . . . . ?
C47 C48 C49 O10 -179.25(15) . . . . ?
C47 C48 C49 C50 1.0(3) . . . . ?
C47 C48 C55 C1 90.0(2) . . . . ?
C48 C49 C50 C45 -1.3(3) . . . . ?
C49 O10 C53 C54 177.52(18) . . . . ?
C49 C48 C55 C1 -88.8(2) . . . . ?
C50 C45 C46 O9 -179.57(15) . . . . ?
C50 C45 C46 C47 1.0(3) . . . . ?
C52 O9 C46 C45 169.83(16) . . . . ?
C52 O9 C46 C47 -10.8(3) . . . . ?
C53 O10 C49 C48 -172.63(16) . . . . ?
C53 O10 C49 C50 7.1(3) . . . . ?
C55 C1 C2 O1 -1.7(3) . . . . ?
C55 C1 C2 C3 178.40(16) . . . . ?
C55 C1 C6 C5 -178.64(16) . . . . ?
C55 C48 C49 O10 -0.4(2) . . . . ?
C55 C48 C49 C50 179.85(16) . . . . ?
C57 C58 C59 C60 -178.6(3) . . . . ?
C58 C59 C60 C61 179.5(3) . . . . ?
C59 C60 C61 C62 -179.5(3) . . . . ?
C60 C61 C62 C63 179.1(3) . . . . ?
C61 C62 C63 C64 -58.6(4) . . . . ?
C62 C63 C64 C65 -178.7(3) . . . . ?
C63 C64 C65 C66 68.2(4) . . . . ?
C64 C65 C66 N2 90.4(4) . . . . ?
_shelx_res_file
;
TITL etp5a+c10dinc+fib-2-1-2-150k_a.res in P2(1)/n
etp5a+c10dinc+fib-2-1-2-150k.res created by SHELXL-2016/4 at 10:48:07 on 04-Jun-2021
REM Old TITL EtP5A+C10diNC+FIB-2-1-2-150K in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.157, Rweak 0.006, Alpha 0.027, Orientation as input
REM Formula found by SHELXT: N2 C67 O10
CELL 1.54184 13.2313 22.6354 20.6987 90 100.551 90
ZERR 4 0.0001 0.0002 0.0002 0 0.001 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O
UNIT 268 360 8 40
DFIX 1.42 C57 N1
DFIX 1.15 N2 C67
DFIX 1.42 N2 C66
DFIX 1.15 N1 C56
RIGU 0.001 0.001 C57 N1 C56
RIGU 0.001 0.001 C67 N2 C66
RIGU 0.001 0.001 C59 C58 C57
RIGU 0.001 0.001 C66 C65 C64
RIGU 0.001 0.001 C59 C60 C61 C62
L.S. 4 0 0
PLAN 10
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
REM
REM
REM
WGHT 0.094200 3.411300
FVAR 2.36410
O1 4 0.490679 0.652225 0.338728 11.00000 0.03101 0.04601 =
0.02232 -0.00054 0.00293 -0.01164
O2 4 0.761200 0.709057 0.173283 11.00000 0.02588 0.05012 =
0.02748 0.00320 0.00480 -0.00002
O3 4 0.352873 0.703148 0.104159 11.00000 0.02641 0.03033 =
0.04105 0.00902 0.00049 -0.00267
O4 4 0.595254 0.885143 0.039570 11.00000 0.03044 0.02871 =
0.03952 0.00341 0.01041 -0.00185
O5 4 0.222623 0.909524 0.098407 11.00000 0.02819 0.03803 =
0.04491 -0.00727 0.00688 -0.00580
O6 4 0.550195 1.056390 0.195344 11.00000 0.03353 0.03544 =
0.02634 -0.00194 0.00012 -0.00649
O7 4 0.266409 0.992262 0.333774 11.00000 0.02942 0.04884 =
0.03802 0.00858 0.00467 0.00437
O8 4 0.686153 0.996678 0.426480 11.00000 0.03233 0.04373 =
0.04056 0.00742 0.00290 -0.00434
O9 4 0.438584 0.823731 0.480199 11.00000 0.02733 0.03604 =
0.04466 -0.00333 0.01025 0.00007
O10 4 0.816999 0.787227 0.408717 11.00000 0.02485 0.03312 =
0.03971 -0.00425 0.00728 -0.00152
N1 3 0.211918 0.785101 0.284133 11.00000 0.05623 0.10939 =
0.06266 -0.01289 0.01295 -0.00953
N2 3 0.926819 1.022044 0.117555 11.00000 0.05264 0.05056 =
0.11375 0.01618 0.00203 -0.01162
C1 1 0.654148 0.684529 0.324856 11.00000 0.02825 0.02097 =
0.02398 0.00000 0.00043 0.00377
C2 1 0.555499 0.666262 0.295915 11.00000 0.02854 0.02512 =
0.02490 0.00161 0.00351 -0.00025
C3 1 0.527330 0.662870 0.227802 11.00000 0.02754 0.02683 =
0.02500 -0.00035 -0.00073 -0.00018
AFIX 43
H3 2 0.461433 0.650360 0.209286 11.00000 -1.20000
AFIX 0
C4 1 0.596087 0.677879 0.186884 11.00000 0.02896 0.02348 =
0.02410 0.00052 0.00155 0.00456
C5 1 0.695172 0.695478 0.215673 11.00000 0.02661 0.02684 =
0.02637 0.00252 0.00470 0.00453
C6 1 0.722948 0.699014 0.283978 11.00000 0.02452 0.02668 =
0.02705 -0.00024 -0.00026 0.00339
AFIX 43
H6 2 0.788937 0.711331 0.302549 11.00000 -1.20000
AFIX 0
C7 1 0.335350 0.622414 0.369374 11.00000 0.04183 0.05764 =
0.03833 -0.00692 0.01142 -0.01813
AFIX 137
H7A 2 0.265592 0.610601 0.353304 11.00000 -1.50000
H7B 2 0.335885 0.658213 0.394304 11.00000 -1.50000
H7C 2 0.370311 0.591853 0.396948 11.00000 -1.50000
AFIX 0
C8 1 0.389113 0.632732 0.312200 11.00000 0.03147 0.04288 =
0.03045 -0.00426 0.00346 -0.01084
AFIX 23
H8A 2 0.391356 0.596482 0.287510 11.00000 -1.20000
H8B 2 0.352998 0.662481 0.283020 11.00000 -1.20000
AFIX 0
C9 1 0.866162 0.720296 0.201651 11.00000 0.02728 0.06927 =
0.03477 0.00177 0.00440 -0.00396
AFIX 23
H9A 2 0.895542 0.686517 0.227243 11.00000 -1.20000
H9B 2 0.871198 0.754448 0.230370 11.00000 -1.20000
AFIX 0
C10 1 0.922593 0.731561 0.145904 11.00000 0.03466 0.12668 =
0.04428 0.00160 0.01110 -0.01779
AFIX 137
H10A 2 0.919227 0.696954 0.118784 11.00000 -1.50000
H10B 2 0.993172 0.740707 0.163322 11.00000 -1.50000
H10C 2 0.891341 0.764202 0.120083 11.00000 -1.50000
AFIX 0
C11 1 0.560993 0.678299 0.112880 11.00000 0.03095 0.02540 =
0.02328 -0.00086 0.00246 0.00235
AFIX 23
H11A 2 0.619095 0.669888 0.091783 11.00000 -1.20000
H11B 2 0.510085 0.647545 0.100477 11.00000 -1.20000
AFIX 0
C12 1 0.515103 0.737578 0.089255 11.00000 0.02980 0.02673 =
0.01867 -0.00134 0.00140 0.00135
C13 1 0.410257 0.748790 0.085907 11.00000 0.02831 0.02650 =
0.02229 0.00022 0.00054 -0.00337
C14 1 0.369559 0.803838 0.065562 11.00000 0.02496 0.02949 =
0.02296 -0.00101 0.00043 -0.00028
AFIX 43
H14 2 0.299404 0.810395 0.062207 11.00000 -1.20000
AFIX 0
C15 1 0.431970 0.849243 0.050148 11.00000 0.02960 0.02597 =
0.01837 -0.00138 0.00054 0.00003
C16 1 0.536967 0.838326 0.054526 11.00000 0.02963 0.02737 =
0.02198 -0.00115 0.00455 -0.00220
C17 1 0.577118 0.782735 0.073109 11.00000 0.02681 0.03039 =
0.02364 -0.00104 0.00489 0.00154
AFIX 43
H17 2 0.646789 0.775697 0.074744 11.00000 -1.20000
AFIX 0
C18 1 0.205501 0.659486 0.132589 11.00000 0.03754 0.05015 =
0.03740 0.00860 0.00033 -0.01323
AFIX 137
H18A 2 0.221343 0.625660 0.108298 11.00000 -1.50000
H18B 2 0.132308 0.662884 0.128675 11.00000 -1.50000
H18C 2 0.236404 0.654959 0.178032 11.00000 -1.50000
AFIX 0
C19 1 0.246841 0.714131 0.105641 11.00000 0.02744 0.03681 =
0.02642 0.00099 0.00111 -0.00458
AFIX 23
H19A 2 0.209406 0.722335 0.061735 11.00000 -1.20000
H19B 2 0.240015 0.747835 0.133465 11.00000 -1.20000
AFIX 0
C20 1 0.699306 0.874233 0.033922 11.00000 0.02775 0.03787 =
0.03510 0.00345 0.00550 -0.00070
AFIX 23
H20A 2 0.702787 0.842810 0.002541 11.00000 -1.20000
H20B 2 0.739124 0.862562 0.076094 11.00000 -1.20000
AFIX 0
C21 1 0.740877 0.930908 0.010861 11.00000 0.03496 0.04206 =
0.04336 0.00214 0.01070 -0.00594
AFIX 137
H21A 2 0.704368 0.940304 -0.032388 11.00000 -1.50000
H21B 2 0.812650 0.926218 0.009756 11.00000 -1.50000
H21C 2 0.732087 0.962297 0.040529 11.00000 -1.50000
AFIX 0
C22 1 0.386988 0.909769 0.031433 11.00000 0.02954 0.02711 =
0.02264 0.00097 0.00125 0.00017
AFIX 23
H22A 2 0.427360 0.929081 0.002895 11.00000 -1.20000
H22B 2 0.317433 0.905279 0.007122 11.00000 -1.20000
AFIX 0
C23 1 0.385285 0.948309 0.091083 11.00000 0.02831 0.02370 =
0.02329 0.00346 -0.00003 0.00255
C24 1 0.301750 0.947374 0.123955 11.00000 0.02659 0.02519 =
0.03138 0.00275 0.00214 0.00105
C25 1 0.301109 0.983175 0.178328 11.00000 0.02885 0.02995 =
0.03094 0.00282 0.00778 0.00406
AFIX 43
H25 2 0.244924 0.982089 0.199512 11.00000 -1.20000
AFIX 0
C26 1 0.383226 1.020759 0.201774 11.00000 0.03363 0.02531 =
0.02514 0.00274 0.00301 0.00614
C27 1 0.466694 1.021168 0.169377 11.00000 0.02928 0.02431 =
0.02424 0.00249 -0.00047 0.00039
C28 1 0.467431 0.985043 0.115058 11.00000 0.02699 0.02700 =
0.02504 0.00344 0.00350 0.00099
AFIX 43
H28 2 0.524220 0.985558 0.094415 11.00000 -1.20000
AFIX 0
C29 1 0.053675 0.872346 0.082548 11.00000 0.03478 0.07098 =
0.08610 -0.00831 0.01013 -0.01712
AFIX 137
H29A 2 0.043135 0.884700 0.037442 11.00000 -1.50000
H29B 2 -0.010432 0.873821 0.097967 11.00000 -1.50000
H29C 2 0.079694 0.832660 0.086104 11.00000 -1.50000
AFIX 0
C30 1 0.130063 0.912963 0.123592 11.00000 0.03214 0.05496 =
0.06762 -0.00827 0.01673 -0.00702
AFIX 23
H30A 2 0.104330 0.953183 0.120795 11.00000 -1.20000
H30B 2 0.141868 0.900735 0.169271 11.00000 -1.20000
AFIX 0
C31 1 0.589389 1.093305 0.149335 11.00000 0.04210 0.03875 =
0.03492 -0.00642 0.00851 -0.01477
AFIX 23
H31A 2 0.603741 1.069189 0.113342 11.00000 -1.20000
H31B 2 0.653570 1.110962 0.170865 11.00000 -1.20000
AFIX 0
C32 1 0.516045 1.141071 0.122508 11.00000 0.05959 0.04280 =
0.03841 0.00597 -0.00484 -0.01461
AFIX 137
H32A 2 0.546824 1.165857 0.093826 11.00000 -1.50000
H32B 2 0.499847 1.164305 0.158055 11.00000 -1.50000
H32C 2 0.454227 1.123816 0.098365 11.00000 -1.50000
AFIX 0
C33 1 0.382542 1.058781 0.261817 11.00000 0.03969 0.02802 =
0.02704 -0.00091 0.00529 0.00668
AFIX 23
H33A 2 0.312285 1.069340 0.264244 11.00000 -1.20000
H33B 2 0.420340 1.094947 0.258010 11.00000 -1.20000
AFIX 0
C34 1 0.430834 1.026455 0.324182 11.00000 0.03624 0.02636 =
0.02474 -0.00331 0.00496 0.00485
C35 1 0.371046 0.991303 0.357823 11.00000 0.03117 0.03104 =
0.02854 -0.00289 0.00451 0.00494
C36 1 0.416942 0.957888 0.411578 11.00000 0.03372 0.02862 =
0.02736 -0.00101 0.00817 0.00375
AFIX 43
H36 2 0.376206 0.934068 0.432979 11.00000 -1.20000
AFIX 0
C37 1 0.522488 0.959392 0.433947 11.00000 0.03342 0.02564 =
0.02444 -0.00336 0.00553 0.00339
C38 1 0.582075 0.996044 0.401586 11.00000 0.03217 0.02922 =
0.02813 -0.00360 0.00344 0.00232
C39 1 0.535977 1.029022 0.347240 11.00000 0.03943 0.02709 =
0.02734 -0.00111 0.00938 0.00040
AFIX 43
H39 2 0.576481 1.053192 0.326053 11.00000 -1.20000
AFIX 0
C40 1 0.092332 0.975506 0.337088 11.00000 0.03473 0.11742 =
0.08910 0.04247 0.01160 0.00440
AFIX 137
H40A 2 0.081717 0.963700 0.291801 11.00000 -1.50000
H40B 2 0.080503 1.017206 0.339742 11.00000 -1.50000
H40C 2 0.045425 0.954508 0.359072 11.00000 -1.50000
AFIX 0
C41 1 0.201431 0.961511 0.369570 11.00000 0.03501 0.06878 =
0.05187 0.01720 0.00866 0.00081
AFIX 23
H41A 2 0.213937 0.974342 0.415051 11.00000 -1.20000
H41B 2 0.213903 0.919329 0.368413 11.00000 -1.20000
AFIX 0
C42 1 0.749614 1.034096 0.396213 11.00000 0.04139 0.04218 =
0.05414 0.00448 0.01121 -0.00628
AFIX 23
H42A 2 0.729185 1.075007 0.399274 11.00000 -1.20000
H42B 2 0.743917 1.023931 0.350162 11.00000 -1.20000
AFIX 0
C43 1 0.858526 1.025263 0.432038 11.00000 0.03879 0.05089 =
0.08010 0.00825 0.00859 -0.00830
AFIX 137
H43A 2 0.904518 1.047846 0.410853 11.00000 -1.50000
H43B 2 0.876113 0.984152 0.431319 11.00000 -1.50000
H43C 2 0.864264 1.038171 0.476742 11.00000 -1.50000
AFIX 0
C44 1 0.571424 0.920683 0.490864 11.00000 0.03355 0.02833 =
0.02374 -0.00199 0.00307 0.00126
AFIX 23
H44A 2 0.632577 0.940016 0.514522 11.00000 -1.20000
H44B 2 0.523777 0.915766 0.520933 11.00000 -1.20000
AFIX 0
C45 1 0.600220 0.860570 0.467809 11.00000 0.02951 0.02799 =
0.02088 0.00082 0.00013 0.00256
C46 1 0.532604 0.812910 0.462600 11.00000 0.02441 0.03189 =
0.02324 0.00213 0.00181 0.00211
C47 1 0.561081 0.758122 0.441358 11.00000 0.02584 0.02896 =
0.02313 0.00032 -0.00039 -0.00279
AFIX 43
H47 2 0.515507 0.726585 0.439034 11.00000 -1.20000
AFIX 0
C48 1 0.656670 0.749546 0.423467 11.00000 0.02587 0.02826 =
0.01907 0.00109 -0.00160 0.00169
C49 1 0.723758 0.797762 0.427732 11.00000 0.02423 0.03152 =
0.02283 0.00130 0.00048 0.00112
C50 1 0.695824 0.851860 0.450149 11.00000 0.02661 0.02818 =
0.02446 -0.00017 0.00044 -0.00277
AFIX 43
H50 2 0.741983 0.883180 0.453515 11.00000 -1.20000
AFIX 0
C51 1 0.262904 0.804585 0.479739 11.00000 0.03028 0.05584 =
0.06752 0.01702 0.01299 0.00319
AFIX 137
H51A 2 0.243783 0.838571 0.452492 11.00000 -1.50000
H51B 2 0.272441 0.815959 0.525132 11.00000 -1.50000
H51C 2 0.209560 0.775379 0.470810 11.00000 -1.50000
AFIX 0
C52 1 0.361466 0.779285 0.465301 11.00000 0.02829 0.04141 =
0.03826 0.00438 0.00570 -0.00349
AFIX 23
H52A 2 0.380911 0.744461 0.492002 11.00000 -1.20000
H52B 2 0.353013 0.768107 0.419384 11.00000 -1.20000
AFIX 0
C53 1 0.891715 0.833297 0.419956 11.00000 0.02835 0.03558 =
0.04690 0.00079 0.00426 -0.00443
AFIX 23
H53A 2 0.906686 0.843605 0.466212 11.00000 -1.20000
H53B 2 0.866359 0.868213 0.394983 11.00000 -1.20000
AFIX 0
C54 1 0.986852 0.810503 0.398224 11.00000 0.03042 0.05309 =
0.09886 -0.00376 0.01914 -0.00476
AFIX 137
H54A 2 0.971521 0.801607 0.352117 11.00000 -1.50000
H54B 2 1.010000 0.775336 0.422395 11.00000 -1.50000
H54C 2 1.039781 0.840010 0.406285 11.00000 -1.50000
AFIX 0
C55 1 0.685201 0.689990 0.398977 11.00000 0.02751 0.02679 =
0.02340 0.00030 -0.00036 0.00096
AFIX 23
H55A 2 0.651602 0.659160 0.419816 11.00000 -1.20000
H55B 2 0.758876 0.684336 0.411376 11.00000 -1.20000
AFIX 0
C56 1 0.151736 0.749345 0.284334 11.00000 0.06577 0.12728 =
0.11934 -0.02834 0.03744 -0.02829
C57 1 0.279806 0.821423 0.289675 11.00000 0.06442 0.07820 =
0.07402 -0.00729 0.01499 -0.00229
AFIX 23
H57A 2 0.296623 0.832437 0.335682 11.00000 -1.20000
H57B 2 0.252079 0.856339 0.265584 11.00000 -1.20000
AFIX 0
C58 1 0.379246 0.805959 0.267542 11.00000 0.07769 0.07732 =
0.07239 -0.02225 0.02822 -0.00936
AFIX 23
H58A 2 0.409705 0.771887 0.292119 11.00000 -1.20000
H58B 2 0.364429 0.795181 0.221418 11.00000 -1.20000
AFIX 0
C59 1 0.452646 0.854150 0.276594 11.00000 0.06618 0.05499 =
0.05641 0.00010 0.00797 0.00919
AFIX 23
H59A 2 0.468877 0.864293 0.322867 11.00000 -1.20000
H59B 2 0.421706 0.888533 0.252865 11.00000 -1.20000
AFIX 0
C60 1 0.549274 0.839058 0.253203 11.00000 0.07150 0.05508 =
0.05445 -0.00322 0.01496 0.00967
AFIX 23
H60A 2 0.531891 0.828194 0.207172 11.00000 -1.20000
H60B 2 0.579314 0.804575 0.277160 11.00000 -1.20000
AFIX 0
C61 1 0.629881 0.887254 0.260337 11.00000 0.07143 0.04369 =
0.05168 0.00569 -0.00060 0.00809
AFIX 23
H61A 2 0.599831 0.921868 0.236653 11.00000 -1.20000
H61B 2 0.647879 0.897891 0.306408 11.00000 -1.20000
AFIX 0
C62 1 0.724857 0.871965 0.236517 11.00000 0.08503 0.04552 =
0.08372 -0.00223 0.02440 0.00050
AFIX 23
H62A 2 0.706157 0.860539 0.190717 11.00000 -1.20000
H62B 2 0.754807 0.837559 0.260666 11.00000 -1.20000
AFIX 0
C63 1 0.808625 0.920051 0.241841 11.00000 0.05514 0.06166 =
0.08034 -0.00049 0.01024 0.00639
AFIX 23
H63A 2 0.832393 0.929335 0.287866 11.00000 -1.20000
H63B 2 0.866610 0.904412 0.224633 11.00000 -1.20000
AFIX 0
C64 1 0.773630 0.974868 0.206413 11.00000 0.05777 0.06455 =
0.06370 0.00183 0.01418 -0.00427
AFIX 23
H64A 2 0.716770 0.991128 0.224317 11.00000 -1.20000
H64B 2 0.748450 0.965555 0.160547 11.00000 -1.20000
AFIX 0
C65 1 0.855695 1.020236 0.210673 11.00000 0.05357 0.05825 =
0.12514 0.00278 0.02388 0.00271
AFIX 23
H65A 2 0.824713 1.057084 0.193144 11.00000 -1.20000
H65B 2 0.884830 1.026736 0.256632 11.00000 -1.20000
AFIX 0
C66 1 0.938236 1.005557 0.176183 11.00000 0.04233 0.06537 =
0.12666 0.04634 0.02743 0.01714
AFIX 23
H66A 2 1.001295 1.022787 0.200018 11.00000 -1.20000
H66B 2 0.947016 0.963002 0.177361 11.00000 -1.20000
AFIX 0
C67 1 0.926972 1.035618 0.065745 11.00000 0.07788 0.05762 =
0.09424 0.00499 -0.01141 -0.02068
HKLF 4
REM etp5a+c10dinc+fib-2-1-2-150k_a.res in P2(1)/n
REM R1 = 0.0602 for 9586 Fo > 4sig(Fo) and 0.0668 for all 11105 data
REM 722 parameters refined using 55 restraints
END
WGHT 0.0943 3.4029
REM Highest difference peak 0.708, deepest hole -0.490, 1-sigma level 0.059
Q1 1 0.7170 0.9377 0.2497 11.00000 0.05 0.71
Q2 1 0.3253 0.8457 0.2595 11.00000 0.05 0.62
Q3 1 0.5489 0.8813 0.2638 11.00000 0.05 0.60
Q4 1 0.1216 0.7975 0.2590 11.00000 0.05 0.53
Q5 1 0.2167 0.8347 0.2870 11.00000 0.05 0.53
Q6 1 0.4837 0.8181 0.2426 11.00000 0.05 0.40
Q7 1 0.8966 1.0412 0.0739 11.00000 0.05 0.40
Q8 1 0.9394 1.0196 0.0623 11.00000 0.05 0.35
Q9 1 0.8171 0.9404 0.2024 11.00000 0.05 0.34
Q10 1 0.6476 0.8821 0.2201 11.00000 0.05 0.34
;
_shelx_res_checksum 37575
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.257
_oxdiff_exptl_absorpt_empirical_full_min 0.700
#######################################################################
#
# 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_etp5a+i-nc-150k
_database_code_depnum_ccdc_archive 'CCDC 2167172'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record
;
2022-04-18 deposited with the CCDC. 2022-05-31 downloaded from the CCDC.
;
_audit_creation_date 2022-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number 2014/7
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C7 H4 I N, C55 H70 O10, C H Cl3'
_chemical_formula_sum 'C63 H75 Cl3 I N O10'
_chemical_formula_weight 1239.49
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 1 21/c 1'
_space_group_name_Hall '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 11.60810(10)
_cell_length_b 21.52620(10)
_cell_length_c 27.6794(3)
_cell_angle_alpha 90
_cell_angle_beta 120.0360(10)
_cell_angle_gamma 90
_cell_volume 5987.67(10)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 29588
_cell_measurement_temperature 150.00(10)
_cell_measurement_theta_max 68.4550
_cell_measurement_theta_min 2.7350
_shelx_estimated_absorpt_T_max ?
_shelx_estimated_absorpt_T_min ?
_exptl_absorpt_coefficient_mu 5.902
_exptl_absorpt_correction_T_max 0.459
_exptl_absorpt_correction_T_min 0.207
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.375
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 2576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 -5 0.1400
5 -2 -6 0.1918
-5 1 7 0.1999
0 -4 -5 0.1304
0 1 1 0.0927
1 0 4 0.1483
-1 0 -4 0.1703
-1 5 -2 0.2033
5 2 -9 0.1747
-5 -3 10 0.2254
-5 -3 2 0.2126
0 -5 4 0.1726
2 5 0 0.1760
0 -3 5 0.1483
-4 2 9 0.1806
3 -1 -8 0.1852
0 3 -5 0.1441
_exptl_crystal_size_max 0.414
_exptl_crystal_size_mid 0.318
_exptl_crystal_size_min 0.238
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0620
_diffrn_reflns_av_unetI/netI 0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 25
_diffrn_reflns_limit_k_min -25
_diffrn_reflns_limit_l_max 33
_diffrn_reflns_limit_l_min -33
_diffrn_reflns_number 48172
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 68.551
_diffrn_reflns_theta_min 2.759
_diffrn_ambient_temperature 150.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w 19.00 105.00 0.50 0.20 -- 40.91 69.00 70.00 172
2 \w -23.00 63.00 0.50 0.20 -- 40.91 -69.00 -62.00 172
3 \w 75.00 157.00 0.50 0.77 -- 96.90 69.00 70.00 164
4 \w 33.00 119.00 0.50 0.77 -- 96.90 -69.00 -62.00 172
5 \w -53.00 23.00 0.50 0.20 -- -40.91 37.00-150.00 152
6 \w -105.00 -29.00 0.50 0.20 -- -40.91 -37.00-180.00 152
7 \w -105.00 -19.00 0.50 0.20 -- -40.91 -69.00 -62.00 172
8 \w -63.00 23.00 0.50 0.20 -- -40.91 69.00 70.00 172
9 \w -53.00 23.00 0.50 0.20 -- -40.91 37.00 60.00 152
10 \w -50.00 27.00 0.50 0.20 -- -40.91 25.00 -30.00 154
11 \w 29.00 105.00 0.50 0.20 -- 40.91 37.00 30.00 152
12 \w -13.00 77.00 0.50 0.20 -- 40.91-104.00 120.00 180
13 \w -13.00 77.00 0.50 0.20 -- 40.91-104.00 -60.00 180
14 \w 29.00 105.00 0.50 0.20 -- 40.91 37.00-120.00 152
15 \w 88.00 157.00 0.50 0.77 -- 96.90 33.00 120.00 138
16 \w 32.00 106.00 0.50 0.77 -- 96.90 -33.00 90.00 148
17 \w 34.00 110.00 0.50 0.77 -- 96.90 -42.00 -60.00 152
18 \w 34.00 113.00 0.50 0.77 -- 96.90 -50.00 30.00 158
19 \w 88.00 157.00 0.50 0.77 -- 96.90 25.00 150.00 138
20 \w 88.00 157.00 0.50 0.77 -- 96.90 33.00-180.00 138
21 \w 83.00 157.00 0.50 0.77 -- 96.90 77.00-180.00 148
22 \w 83.00 157.00 0.50 0.77 -- 96.90 77.00 0.00 148
23 \w 88.00 157.00 0.50 0.77 -- 96.90 33.00 0.00 138
24 \w 34.00 113.00 0.50 0.77 -- 96.90 -50.00-180.00 158
25 \w 32.00 109.00 0.50 0.77 -- 96.90-117.00 -30.00 154
26 \w 76.00 151.00 0.50 0.77 -- 96.90 68.00-150.00 150
27 \w 62.00 113.00 0.50 0.77 -- 96.90 -68.00 90.00 102
28 \w 96.00 149.00 0.50 0.77 -- 96.90 77.00 30.00 106
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source ?
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 10067
_reflns_number_total 10951
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max 2.183
_refine_diff_density_min -0.703
_refine_diff_density_rms 0.068
_refine_ls_extinction_coef 0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref 1.039
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 774
_refine_ls_number_reflns 10951
_refine_ls_number_restraints 263
_refine_ls_R_factor_all 0.0494
_refine_ls_R_factor_gt 0.0465
_refine_ls_restrained_S_all 1.091
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+6.5669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1222
_refine_ls_wR_factor_ref 0.1245
_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. Restrained distances
O8-C43A \\sim O8-C43B
with sigma of 0.02
I1-C60 \\sim I1A-C60A
with sigma of 0.02
C43A-C44A \\sim C43B-C44B
with sigma of 0.02
C57-C59 \\sim C57A-C59A
with sigma of 0.04
N1-C57 \\sim N1A-C57A
with sigma of 0.02
O8-C44A \\sim O8-C44B
with sigma of 0.04
Cl2A-Cl1 \\sim Cl2B-Cl1A
with sigma of 0.04
C60-C59 \\sim C60A-C59A
with sigma of 0.02
Cl3A-C63 \\sim Cl3B-C63A
with sigma of 0.02
Cl2A-Cl3A \\sim Cl2B-Cl3B
with sigma of 0.04
C60-C61 \\sim C60A-C61A
with sigma of 0.02
Cl3A-Cl1 \\sim Cl3B-Cl1A
with sigma of 0.04
Cl1-C63 \\sim Cl1A-C63A
with sigma of 0.02
C62-C58 \\sim C62A-C58A
with sigma of 0.04
Cl2A-C63 \\sim Cl2B-C63A
with sigma of 0.02
C60-C58 \\sim C60A-C58A
with sigma of 0.04
C59-C58 \\sim C59A-C58A
with sigma of 0.02
C57-C61 \\sim C57A-C61A
with sigma of 0.04
C61-C62 \\sim C61A-C62A
with sigma of 0.02
C59-C61 \\sim C59A-C61A
with sigma of 0.04
I1-C59 \\sim I1A-C59A
with sigma of 0.04
I1-C61 \\sim I1A-C61A
with sigma of 0.04
N1-C62 \\sim N1A-C62A
with sigma of 0.04
C57-C56 \\sim C57A-C56A
with sigma of 0.04
N1-C58 \\sim N1A-C58A
with sigma of 0.04
C57-C62 \\sim C57A-C62A
with sigma of 0.02
C57-C58 \\sim C57A-C58A
with sigma of 0.02
C60-C62 \\sim C60A-C62A
with sigma of 0.04
I1A-C56A \\sim I1-C56
with sigma of 0.001
N1-C56 \\sim N1A-C56A
with sigma of 0.001
N1A-C57A \\sim N1-C57
with sigma of 0.001
C56-C57 \\sim C57A-C56A
with sigma of 0.001
3. Restrained planarity
C57A, N1A, C56A, C58A
with sigma of 0.1
C59A, I1A, C60A, C61A, C58A, C62A, C57A, N1A, C56A
with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C62A \\sim I1A \\sim C60A \\sim C59A \\sim C61A \\sim C58A \\sim C57A \\sim N1A
\\sim C56A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C61) \\sim Ueq, Uanis(I1) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(N1) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C57) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C63A) \\sim Ueq, Uanis(Cl2B) \\sim Ueq, Uanis(Cl3B) \\sim Ueq,
Uanis(Cl1A) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(Cl2A) \\sim Ueq, Uanis(Cl3A)
\\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Rigid body (RIGU) restrains
Cl1
with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
Cl1, Cl3A, Cl2A
with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
C63
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
Cl3A, Cl2A
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
Cl3A, C63, Cl2A, Cl1
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
Cl1, C63
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
O8, C43B, C44B
with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
O8, C43A, C44A
with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
Cl2A, C63, Cl3A, Cl1
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
C63A, Cl2B, Cl3B, Cl1A
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
C60, I1, C61, C59, C62, C58, C57, N1, C56
with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
Sof(I1A)=Sof(C57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(H59A)=Sof(C60A)=
Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62A)=Sof(N1A)=Sof(C56A)=1-FVAR(1)
Sof(I1)=Sof(N1)=Sof(C57)=Sof(C62)=Sof(H62)=Sof(C61)=Sof(H61)=Sof(C60)=
Sof(C59)=Sof(H59)=Sof(C58)=Sof(H58)=Sof(C56)=FVAR(1)
Sof(C63A)=Sof(H63A)=Sof(Cl2B)=Sof(Cl3B)=Sof(Cl1A)=1-FVAR(2)
Sof(Cl2A)=Sof(Cl3A)=Sof(Cl1)=Sof(C63)=Sof(H63)=FVAR(2)
Fixed Sof: C43A(0.6) H43A(0.6) H43B(0.6) C44A(0.6) H44A(0.6) H44B(0.6)
H44C(0.6) C43B(0.4) H43C(0.4) H43D(0.4) C44B(0.4) H44D(0.4) H44E(0.4) H44F(0.4)
Fixed Uiso: I1A(0.06) C57A(0.06) C58A(0.06) C59A(0.06) C60A(0.06) C61A(0.06)
C62A(0.06) N1A(0.06) C56A(0.06)
7.a Ternary CH refined with riding coordinates:
C63(H63), C63A(H63A)
7.b Secondary CH2 refined with riding coordinates:
C52(H52A,H52B), C23(H23A,H23B), C12(H12A,H12B), C34(H34A,H34B), C10(H10A,
H10B), C19(H19A,H19B), C1(H1A,H1B), C45(H45A,H45B), C30(H30A,H30B), C32(H32A,
H32B), C54(H54A,H54B), C21(H21A,H21B), C8(H8A,H8B), C41(H41A,H41B), C43A(H43A,
H43B), C43B(H43C,H43D)
7.c Aromatic/amide H refined with riding coordinates:
C14(H14), C25(H25), C28(H28), C17(H17), C47(H47), C6(H6), C39(H39), C3(H3),
C50(H50), C36(H36), C62(H62), C61(H61), C59(H59), C58(H58), C58A(H58A),
C59A(H59A), C61A(H61A), C62A(H62A)
7.d Fitted hexagon refined as free rotating group:
C57(C62,C61,C60,C59,C58), C57A(C58A,C59A,C60A,C61A,C62A)
7.e Idealised Me refined as rotating group:
C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C11(H11A,H11B,H11C), C33(H33A,H33B,
H33C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C9(H9A,
H9B,H9C), C42(H42A,H42B,H42C), C44A(H44A,H44B,H44C), C44B(H44D,H44E,H44F)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.16187(2) 0.79683(2) 0.31842(2) 0.04776(11) Uani 0.9628(11) 1 d D U P A
1
O5 O 0.08717(16) 0.98245(9) 0.35172(7) 0.0241(4) Uani 1 1 d . . . . .
O4 O 0.60445(16) 0.95279(8) 0.43937(7) 0.0227(4) Uani 1 1 d . . . . .
O9 O -0.11327(17) 0.65796(9) 0.18202(7) 0.0260(4) Uani 1 1 d . . . . .
O3 O 0.31381(18) 0.82725(8) 0.51755(8) 0.0235(4) Uani 1 1 d . . . . .
O6 O 0.36140(17) 0.96465(9) 0.23650(7) 0.0245(4) Uani 1 1 d . . . . .
O2 O 0.67467(17) 0.72787(9) 0.47551(8) 0.0266(4) Uani 1 1 d . . . . .
O7 O -0.14754(18) 0.88977(9) 0.14896(8) 0.0301(4) Uani 1 1 d . . . . .
O10 O 0.42859(17) 0.61475(9) 0.28844(8) 0.0281(4) Uani 1 1 d . . . . .
O1 O 0.17254(19) 0.63201(10) 0.40261(9) 0.0370(5) Uani 1 1 d . . . . .
O8 O 0.2292(2) 0.75388(10) 0.12843(11) 0.0452(6) Uani 1 1 d D U . . .
C16 C 0.4153(2) 0.94687(11) 0.44953(9) 0.0164(5) Uani 1 1 d . . . . .
C14 C 0.5782(2) 0.86468(11) 0.48850(9) 0.0173(5) Uani 1 1 d . . . . .
H14 H 0.6602 0.8473 0.4953 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5354(2) 0.92034(11) 0.45977(9) 0.0172(5) Uani 1 1 d . . . . .
C13 C 0.5035(2) 0.83364(11) 0.50765(9) 0.0163(5) Uani 1 1 d . . . . .
C18 C 0.3864(2) 0.86146(11) 0.49970(9) 0.0170(5) Uani 1 1 d . . . . .
C25 C 0.3584(2) 0.98378(11) 0.32281(9) 0.0177(5) Uani 1 1 d . . . . .
H25 H 0.4521 0.9898 0.3427 0.021 Uiso 1 1 calc R U . . .
C29 C 0.1507(2) 0.97887(11) 0.32130(10) 0.0178(5) Uani 1 1 d . . . . .
C26 C 0.2950(2) 0.97059(11) 0.26590(10) 0.0180(5) Uani 1 1 d . . . . .
C28 C 0.0865(2) 0.96772(11) 0.26392(10) 0.0181(5) Uani 1 1 d . . . . .
H28 H -0.0075 0.9629 0.2438 0.022 Uiso 1 1 calc R U . . .
N1 N 0.3676(4) 0.80263(15) 0.31831(15) 0.0466(9) Uani 0.9628(11) 1 d D U P A 1
C27 C 0.1566(2) 0.96356(10) 0.23552(9) 0.0172(5) Uani 1 1 d . . . . .
C24 C 0.2887(2) 0.98837(10) 0.35119(9) 0.0165(5) Uani 1 1 d . . . . .
C51 C 0.0208(2) 0.64538(11) 0.20952(10) 0.0203(5) Uani 1 1 d . . . . .
C49 C 0.2279(2) 0.61256(11) 0.29014(10) 0.0196(5) Uani 1 1 d . . . . .
C38 C 0.0274(2) 0.75803(11) 0.12853(9) 0.0200(5) Uani 1 1 d . . . . .
C17 C 0.3442(2) 0.91747(11) 0.47109(9) 0.0174(5) Uani 1 1 d . . . . .
H17 H 0.2648 0.9361 0.4662 0.021 Uiso 1 1 calc R U . . .
C46 C 0.0871(2) 0.65804(11) 0.18007(10) 0.0208(5) Uani 1 1 d . . . . .
C40 C -0.0542(2) 0.85491(12) 0.14475(10) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.3645(2) 0.63595(11) 0.39494(10) 0.0195(5) Uani 1 1 d . . . . .
C4 C 0.5503(2) 0.70270(11) 0.45614(10) 0.0199(5) Uani 1 1 d . . . . .
C52 C -0.1865(2) 0.64219(12) 0.20917(10) 0.0236(5) Uani 1 1 d . . . . .
H52A H -0.1522 0.6655 0.2446 0.028 Uiso 1 1 calc R U . . .
H52B H -0.1788 0.5972 0.2176 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3603(2) 1.00432(11) 0.41327(9) 0.0179(5) Uani 1 1 d . . . . .
H23A H 0.4343 1.0334 0.4218 0.021 Uiso 1 1 calc R U . . .
H23B H 0.2975 1.0255 0.4222 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5438(2) 0.76876(11) 0.53124(9) 0.0187(5) Uani 1 1 d . . . . .
H12A H 0.5127 0.7607 0.5581 0.022 Uiso 1 1 calc R U . . .
H12B H 0.6421 0.7652 0.5515 0.022 Uiso 1 1 calc R U . . .
C34 C 0.0848(2) 0.95354(11) 0.17258(10) 0.0199(5) Uani 1 1 d . . . . .
H34A H -0.0024 0.9749 0.1555 0.024 Uiso 1 1 calc R U . . .
H34B H 0.1376 0.9730 0.1575 0.024 Uiso 1 1 calc R U . . .
C10 C 0.7404(3) 0.71636(13) 0.44470(11) 0.0255(5) Uani 1 1 d . . . . .
H10A H 0.6886 0.7342 0.4067 0.031 Uiso 1 1 calc R U . . .
H10B H 0.7496 0.6711 0.4413 0.031 Uiso 1 1 calc R U . . .
C47 C 0.2227(3) 0.64756(12) 0.20616(10) 0.0226(5) Uani 1 1 d . . . . .
H47 H 0.2686 0.6555 0.1864 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2182(3) 0.85875(13) 0.52699(11) 0.0261(5) Uani 1 1 d . . . . .
H19A H 0.1620 0.8276 0.5319 0.031 Uiso 1 1 calc R U . . .
H19B H 0.1596 0.8842 0.4938 0.031 Uiso 1 1 calc R U . . .
C35 C 0.0624(2) 0.88579(11) 0.15562(9) 0.0200(5) Uani 1 1 d . . . . .
C5 C 0.4839(2) 0.72096(11) 0.48449(10) 0.0191(5) Uani 1 1 d . . . . .
C6 C 0.3582(3) 0.69743(12) 0.46648(12) 0.0246(5) Uani 1 1 d . . . . .
H6 H 0.3116 0.7100 0.4849 0.029 Uiso 1 1 calc R U . . .
C37 C 0.1399(3) 0.78955(12) 0.13580(11) 0.0248(5) Uani 1 1 d . . . . .
C39 C -0.0697(2) 0.79211(11) 0.13179(10) 0.0199(5) Uani 1 1 d . . . . .
H39 H -0.1493 0.7719 0.1249 0.024 Uiso 1 1 calc R U . . .
C1 C 0.3041(2) 0.58702(11) 0.34922(10) 0.0203(5) Uani 1 1 d . . . . .
H1A H 0.3764 0.5599 0.3523 0.024 Uiso 1 1 calc R U . . .
H1B H 0.2430 0.5608 0.3557 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2978(3) 0.65583(12) 0.42214(12) 0.0254(5) Uani 1 1 d . . . . .
C3 C 0.4901(2) 0.66058(11) 0.41202(10) 0.0199(5) Uani 1 1 d . . . . .
H3 H 0.5359 0.6484 0.3931 0.024 Uiso 1 1 calc R U . . .
C50 C 0.0912(2) 0.62230(11) 0.26383(10) 0.0214(5) Uani 1 1 d . . . . .
H50 H 0.0450 0.6131 0.2832 0.026 Uiso 1 1 calc R U . . .
C45 C 0.0157(3) 0.68791(12) 0.12247(10) 0.0216(5) Uani 1 1 d . . . . .
H45A H 0.0559 0.6734 0.1003 0.026 Uiso 1 1 calc R U . . .
H45B H -0.0792 0.6757 0.1027 0.026 Uiso 1 1 calc R U . . .
C48 C 0.2938(2) 0.62552(11) 0.26096(11) 0.0221(5) Uani 1 1 d . . . . .
C30 C -0.0546(2) 0.97897(13) 0.32221(11) 0.0234(5) Uani 1 1 d . . . . .
H30A H -0.0847 0.9386 0.3028 0.028 Uiso 1 1 calc R U . . .
H30B H -0.0931 1.0126 0.2942 0.028 Uiso 1 1 calc R U . . .
C36 C 0.1575(2) 0.85202(12) 0.14991(10) 0.0236(5) Uani 1 1 d . . . . .
H36 H 0.2362 0.8723 0.1558 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5029(2) 0.96404(14) 0.26746(11) 0.0274(6) Uani 1 1 d . . . . .
H32A H 0.5349 0.9301 0.2953 0.033 Uiso 1 1 calc R U . . .
H32B H 0.5369 1.0040 0.2873 0.033 Uiso 1 1 calc R U . . .
C53 C -0.3298(3) 0.65948(16) 0.16921(12) 0.0334(6) Uani 1 1 d . . . . .
H53A H -0.3605 0.6381 0.1336 0.050 Uiso 1 1 calc R U . . .
H53B H -0.3365 0.7045 0.1631 0.050 Uiso 1 1 calc R U . . .
H53C H -0.3852 0.6471 0.1851 0.050 Uiso 1 1 calc R U . . .
C54 C 0.5019(3) 0.63826(15) 0.26384(12) 0.0313(6) Uani 1 1 d . . . . .
H54A H 0.4885 0.6837 0.2581 0.038 Uiso 1 1 calc R U . . .
H54B H 0.4717 0.6183 0.2272 0.038 Uiso 1 1 calc R U . . .
C21 C 0.7146(2) 0.92345(13) 0.43904(11) 0.0263(6) Uani 1 1 d . . . . .
H21A H 0.7235 0.9401 0.4077 0.032 Uiso 1 1 calc R U . . .
H21B H 0.6976 0.8783 0.4330 0.032 Uiso 1 1 calc R U . . .
C57 C 0.25805(16) 0.80185(10) 0.31790(8) 0.0309(5) Uani 0.9628(11) 1 d DG U P A
1
C62 C 0.25645(16) 0.81534(11) 0.36666(7) 0.0432(7) Uani 0.9628(11) 1 d DG U P A
1
H62 H 0.3369 0.8255 0.3998 0.052 Uiso 0.9628(11) 1 calc R U P A 1
C61 C 0.1371(2) 0.81405(11) 0.36700(6) 0.0433(7) Uani 0.9628(11) 1 d DG U P A 1
H61 H 0.1360 0.8233 0.4003 0.052 Uiso 0.9628(11) 1 calc R U P A 1
C60 C 0.01941(16) 0.79926(10) 0.31856(8) 0.0335(6) Uani 0.9628(11) 1 d DG U P A
1
C59 C 0.02101(17) 0.78576(10) 0.26979(6) 0.0402(7) Uani 0.9628(11) 1 d DG U P A
1
H59 H -0.0594 0.7756 0.2367 0.048 Uiso 0.9628(11) 1 calc R U P A 1
C58 C 0.1403(2) 0.78705(10) 0.26946(6) 0.0400(7) Uani 0.9628(11) 1 d DG U P A 1
H58 H 0.1414 0.7778 0.2361 0.048 Uiso 0.9628(11) 1 calc R U P A 1
C55 C 0.6464(3) 0.62406(16) 0.30306(12) 0.0347(7) Uani 1 1 d . . . . .
H55A H 0.7000 0.6408 0.2877 0.052 Uiso 1 1 calc R U . . .
H55B H 0.6588 0.5790 0.3076 0.052 Uiso 1 1 calc R U . . .
H55C H 0.6745 0.6432 0.3394 0.052 Uiso 1 1 calc R U . . .
C11 C 0.8753(3) 0.74638(14) 0.47576(12) 0.0319(6) Uani 1 1 d . . . . .
H11A H 0.9203 0.7424 0.4539 0.048 Uiso 1 1 calc R U . . .
H11B H 0.9284 0.7259 0.5120 0.048 Uiso 1 1 calc R U . . .
H11C H 0.8651 0.7905 0.4816 0.048 Uiso 1 1 calc R U . . .
C33 C 0.5509(3) 0.95416(17) 0.22669(13) 0.0373(7) Uani 1 1 d . . . . .
H33A H 0.5215 0.9888 0.2002 0.056 Uiso 1 1 calc R U . . .
H33B H 0.5141 0.9152 0.2064 0.056 Uiso 1 1 calc R U . . .
H33C H 0.6483 0.9520 0.2469 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2829(3) 0.89986(14) 0.57752(14) 0.0368(7) Uani 1 1 d . . . . .
H20A H 0.3335 0.9326 0.5718 0.055 Uiso 1 1 calc R U . . .
H20B H 0.3431 0.8751 0.6103 0.055 Uiso 1 1 calc R U . . .
H20C H 0.2143 0.9188 0.5835 0.055 Uiso 1 1 calc R U . . .
C8 C 0.1033(3) 0.64844(15) 0.43073(16) 0.0396(7) Uani 1 1 d . . . . .
H8A H 0.0803 0.6932 0.4255 0.048 Uiso 1 1 calc R U . . .
H8B H 0.1591 0.6401 0.4712 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8435(3) 0.93413(15) 0.49347(14) 0.0377(7) Uani 1 1 d . . . . .
H22A H 0.9168 0.9135 0.4919 0.056 Uiso 1 1 calc R U . . .
H22B H 0.8354 0.9170 0.5245 0.056 Uiso 1 1 calc R U . . .
H22C H 0.8615 0.9788 0.4992 0.056 Uiso 1 1 calc R U . . .
C41 C -0.2803(3) 0.86595(14) 0.12216(16) 0.0408(8) Uani 1 1 d . . . . .
H41A H -0.2865 0.8305 0.1435 0.049 Uiso 1 1 calc R U . . .
H41B H -0.3072 0.8516 0.0840 0.049 Uiso 1 1 calc R U . . .
C31 C -0.0971(3) 0.98584(17) 0.36525(12) 0.0367(7) Uani 1 1 d . . . . .
H31A H -0.1945 0.9856 0.3467 0.055 Uiso 1 1 calc R U . . .
H31B H -0.0631 1.0252 0.3853 0.055 Uiso 1 1 calc R U . . .
H31C H -0.0613 0.9512 0.3918 0.055 Uiso 1 1 calc R U . . .
C9 C -0.0209(3) 0.60967(18) 0.40619(18) 0.0514(9) Uani 1 1 d . . . . .
H9A H -0.0730 0.6168 0.3659 0.077 Uiso 1 1 calc R U . . .
H9B H -0.0739 0.6212 0.4234 0.077 Uiso 1 1 calc R U . . .
H9C H 0.0033 0.5656 0.4133 0.077 Uiso 1 1 calc R U . . .
C56 C 0.4788(4) 0.80393(19) 0.31761(17) 0.0511(9) Uani 0.9628(11) 1 d D U P A 1
C42 C -0.3678(4) 0.91797(18) 0.1201(2) 0.0579(11) Uani 1 1 d . . . . .
H42A H -0.3636 0.9520 0.0975 0.087 Uiso 1 1 calc R U . . .
H42B H -0.3376 0.9329 0.1580 0.087 Uiso 1 1 calc R U . . .
H42C H -0.4597 0.9031 0.1034 0.087 Uiso 1 1 calc R U . . .
C43A C 0.3289(6) 0.7866(3) 0.1188(3) 0.0422(13) Uani 0.6 1 d D U P B 1
H43A H 0.3461 0.7629 0.0924 0.051 Uiso 0.6 1 calc R U P B 1
H43B H 0.2965 0.8286 0.1032 0.051 Uiso 0.6 1 calc R U P B 1
C44A C 0.4508(7) 0.7909(3) 0.1738(3) 0.0548(15) Uani 0.6 1 d D U P B 1
H44A H 0.5173 0.8159 0.1706 0.082 Uiso 0.6 1 calc R U P B 1
H44B H 0.4862 0.7492 0.1870 0.082 Uiso 0.6 1 calc R U P B 1
H44C H 0.4300 0.8107 0.2004 0.082 Uiso 0.6 1 calc R U P B 1
C43B C 0.3614(10) 0.7780(5) 0.1503(5) 0.048(2) Uani 0.4 1 d D U P B 2
H43C H 0.4277 0.7441 0.1619 0.057 Uiso 0.4 1 calc R U P B 2
H43D H 0.3859 0.8060 0.1824 0.057 Uiso 0.4 1 calc R U P B 2
C44B C 0.3504(13) 0.8132(5) 0.1009(5) 0.070(3) Uani 0.4 1 d D U P B 2
H44D H 0.3156 0.7855 0.0684 0.105 Uiso 0.4 1 calc R U P B 2
H44E H 0.4385 0.8284 0.1098 0.105 Uiso 0.4 1 calc R U P B 2
H44F H 0.2899 0.8485 0.0923 0.105 Uiso 0.4 1 calc R U P B 2
Cl2A Cl 0.3030(3) 1.01001(13) 0.08085(7) 0.0635(8) Uani 0.633(7) 1 d D U P C 1
Cl3A Cl 0.1647(4) 1.07022(13) -0.02600(11) 0.0763(9) Uani 0.633(7) 1 d D U P C
1
Cl1 Cl 0.3385(2) 0.96802(11) -0.00930(9) 0.0615(7) Uani 0.633(7) 1 d D U P C 1
C63 C 0.3138(8) 1.0318(3) 0.0224(2) 0.0554(13) Uani 0.633(7) 1 d D U P C 1
H63 H 0.3902 1.0610 0.0344 0.066 Uiso 0.633(7) 1 calc R U P C 1
I1A I 0.4058(10) 0.80425(15) 0.3170(4) 0.060 Uiso 0.0372(11) 1 d D U P A 2
C57A C -0.0232(14) 0.80271(12) 0.3100(11) 0.060 Uiso 0.0372(11) 1 d DG U P A 2
C58A C -0.014(2) 0.8035(11) 0.2618(11) 0.060 Uiso 0.0372(11) 1 d DG U P A 2
H58A H -0.0924 0.8038 0.2262 0.072 Uiso 0.0372(11) 1 calc R U P A 2
C59A C 0.110(3) 0.8040(10) 0.2658(14) 0.060 Uiso 0.0372(11) 1 d DG U P A 2
H59A H 0.1166 0.8045 0.2329 0.072 Uiso 0.0372(11) 1 calc R U P A 2
C60A C 0.2251(19) 0.80354(15) 0.3179(16) 0.060 Uiso 0.0372(11) 1 d DG U P A 2
C61A C 0.2158(15) 0.8027(11) 0.3660(13) 0.060 Uiso 0.0372(11) 1 d DG U P A 2
H61A H 0.2943 0.8024 0.4016 0.072 Uiso 0.0372(11) 1 calc R U P A 2
C62A C 0.092(2) 0.8023(11) 0.3621(11) 0.060 Uiso 0.0372(11) 1 d DG U P A 2
H62A H 0.0853 0.8017 0.3950 0.072 Uiso 0.0372(11) 1 calc R U P A 2
N1A N -0.1346(12) 0.80232(15) 0.3080(9) 0.060 Uiso 0.0372(11) 1 d D U P A 2
C56A C -0.2423(13) 0.80184(18) 0.3116(11) 0.060 Uiso 0.0372(11) 1 d D U P A 2
C63A C 0.2652(16) 1.0315(8) 0.0266(6) 0.101(3) Uani 0.367(7) 1 d D U P C 2
H63A H 0.3278 1.0652 0.0498 0.121 Uiso 0.367(7) 1 calc R U P C 2
Cl2B Cl 0.3299(10) 0.9907(6) -0.0063(4) 0.163(3) Uani 0.367(7) 1 d D U P C 2
Cl3B Cl 0.1073(8) 1.0634(3) -0.0213(2) 0.0901(18) Uani 0.367(7) 1 d D U P C 2
Cl1A Cl 0.2330(9) 0.9817(4) 0.0685(3) 0.104(2) Uani 0.367(7) 1 d D U P C 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
I1 0.05485(17) 0.03536(14) 0.04590(15) -0.00184(9) 0.01985(12) -0.01275(9)
O5 0.0121(8) 0.0369(10) 0.0181(8) -0.0014(7) 0.0038(7) -0.0015(7)
O4 0.0155(8) 0.0250(9) 0.0260(9) 0.0087(7) 0.0092(7) 0.0026(7)
O9 0.0152(8) 0.0338(10) 0.0235(9) 0.0060(7) 0.0058(7) 0.0008(7)
O3 0.0254(9) 0.0209(9) 0.0304(9) 0.0008(7) 0.0185(8) -0.0004(7)
O6 0.0150(8) 0.0382(11) 0.0164(8) -0.0020(7) 0.0048(7) -0.0020(7)
O2 0.0167(9) 0.0343(10) 0.0264(9) -0.0115(8) 0.0090(7) -0.0055(7)
O7 0.0199(9) 0.0248(10) 0.0422(11) -0.0100(8) 0.0131(8) -0.0038(7)
O10 0.0157(9) 0.0364(11) 0.0285(10) 0.0062(8) 0.0084(8) 0.0027(7)
O1 0.0218(10) 0.0373(11) 0.0522(13) -0.0213(10) 0.0188(9) -0.0125(8)
O8 0.0357(12) 0.0282(11) 0.0846(17) -0.0130(11) 0.0399(12) -0.0059(9)
C16 0.0135(11) 0.0176(11) 0.0109(10) -0.0023(9) 0.0008(9) -0.0012(9)
C14 0.0119(11) 0.0200(12) 0.0140(10) -0.0021(9) 0.0020(9) 0.0013(9)
C15 0.0130(11) 0.0209(12) 0.0116(10) -0.0005(9) 0.0015(9) -0.0019(9)
C13 0.0142(11) 0.0163(11) 0.0109(10) -0.0031(8) 0.0007(9) -0.0013(9)
C18 0.0159(11) 0.0177(11) 0.0132(10) -0.0033(9) 0.0042(9) -0.0031(9)
C25 0.0111(11) 0.0186(12) 0.0163(11) 0.0024(9) 0.0015(9) -0.0005(9)
C29 0.0157(11) 0.0158(11) 0.0177(11) 0.0021(9) 0.0052(9) 0.0005(9)
C26 0.0148(11) 0.0168(11) 0.0179(11) 0.0008(9) 0.0048(9) -0.0013(9)
C28 0.0109(11) 0.0161(11) 0.0184(11) -0.0002(9) 0.0007(9) -0.0020(9)
N1 0.0447(13) 0.0489(19) 0.0385(16) -0.0008(12) 0.0152(11) 0.0006(10)
C27 0.0168(11) 0.0120(11) 0.0149(11) -0.0006(8) 0.0020(9) -0.0017(8)
C24 0.0146(11) 0.0128(11) 0.0140(11) 0.0017(8) 0.0010(9) 0.0013(8)
C51 0.0155(11) 0.0186(12) 0.0210(12) -0.0028(9) 0.0047(10) -0.0013(9)
C49 0.0188(12) 0.0131(11) 0.0208(12) -0.0028(9) 0.0054(10) -0.0019(9)
C38 0.0198(12) 0.0217(12) 0.0098(10) -0.0011(9) 0.0009(9) -0.0020(9)
C17 0.0115(11) 0.0216(12) 0.0140(10) -0.0036(9) 0.0027(9) 0.0011(9)
C46 0.0207(12) 0.0165(12) 0.0190(12) -0.0039(9) 0.0053(10) -0.0025(9)
C40 0.0157(11) 0.0233(12) 0.0170(11) -0.0037(9) 0.0030(9) -0.0012(9)
C2 0.0177(11) 0.0127(11) 0.0199(11) 0.0012(9) 0.0032(10) 0.0007(9)
C4 0.0155(12) 0.0167(12) 0.0187(12) 0.0013(9) 0.0022(10) 0.0003(9)
C52 0.0180(12) 0.0262(13) 0.0215(12) 0.0021(10) 0.0061(10) -0.0015(10)
C23 0.0134(11) 0.0197(12) 0.0129(11) 0.0001(9) 0.0008(9) 0.0013(9)
C12 0.0163(11) 0.0186(12) 0.0159(11) 0.0013(9) 0.0041(9) 0.0018(9)
C34 0.0179(12) 0.0193(12) 0.0149(11) 0.0005(9) 0.0025(9) -0.0017(9)
C10 0.0206(13) 0.0284(13) 0.0238(13) -0.0038(10) 0.0085(11) -0.0011(10)
C47 0.0204(12) 0.0241(13) 0.0219(12) -0.0018(10) 0.0096(10) -0.0006(10)
C19 0.0190(12) 0.0280(14) 0.0335(14) 0.0081(11) 0.0148(11) 0.0027(10)
C35 0.0175(12) 0.0214(12) 0.0118(10) -0.0013(9) 0.0004(9) -0.0023(9)
C5 0.0173(12) 0.0142(11) 0.0198(11) 0.0018(9) 0.0047(10) 0.0025(9)
C6 0.0202(13) 0.0215(13) 0.0334(14) -0.0062(10) 0.0145(11) -0.0020(10)
C37 0.0204(13) 0.0257(13) 0.0244(13) -0.0026(10) 0.0082(11) -0.0007(10)
C39 0.0133(11) 0.0228(13) 0.0150(11) -0.0020(9) 0.0006(9) -0.0037(9)
C1 0.0174(11) 0.0147(11) 0.0220(12) -0.0003(9) 0.0049(10) -0.0003(9)
C7 0.0179(12) 0.0199(12) 0.0334(14) -0.0037(10) 0.0092(11) -0.0037(10)
C3 0.0178(12) 0.0165(11) 0.0204(12) 0.0015(9) 0.0057(10) 0.0034(9)
C50 0.0179(12) 0.0196(12) 0.0231(12) -0.0007(9) 0.0075(10) -0.0035(9)
C45 0.0218(12) 0.0204(12) 0.0167(11) -0.0030(9) 0.0051(10) -0.0024(10)
C48 0.0168(12) 0.0189(12) 0.0253(13) -0.0017(10) 0.0065(10) 0.0007(9)
C30 0.0135(11) 0.0282(13) 0.0238(12) -0.0001(10) 0.0059(10) -0.0017(10)
C36 0.0161(12) 0.0262(13) 0.0233(12) -0.0035(10) 0.0060(10) -0.0052(10)
C32 0.0148(12) 0.0373(15) 0.0250(13) -0.0021(11) 0.0061(10) 0.0006(11)
C53 0.0179(13) 0.0467(18) 0.0297(14) 0.0078(13) 0.0076(11) 0.0028(12)
C54 0.0214(13) 0.0414(16) 0.0294(14) 0.0005(12) 0.0115(12) -0.0024(12)
C21 0.0196(13) 0.0325(14) 0.0300(14) 0.0071(11) 0.0148(11) 0.0041(11)
C57 0.0371(8) 0.0218(9) 0.0241(8) -0.0005(7) 0.0081(7) -0.0001(7)
C62 0.0442(13) 0.0487(18) 0.0237(11) -0.0095(11) 0.0073(10) -0.0060(12)
C61 0.0465(12) 0.0482(18) 0.0243(12) -0.0115(11) 0.0095(10) -0.0073(11)
C60 0.0446(12) 0.0208(13) 0.0228(10) 0.0008(9) 0.0076(9) -0.0058(10)
C59 0.0473(13) 0.0380(16) 0.0214(11) -0.0040(10) 0.0068(10) -0.0108(11)
C58 0.0475(12) 0.0384(16) 0.0214(11) -0.0035(10) 0.0077(9) -0.0080(10)
C55 0.0194(13) 0.0489(18) 0.0336(15) -0.0042(13) 0.0116(12) -0.0039(12)
C11 0.0203(13) 0.0401(16) 0.0326(14) -0.0099(12) 0.0113(12) -0.0052(12)
C33 0.0238(14) 0.056(2) 0.0317(15) -0.0063(14) 0.0136(12) -0.0019(13)
C20 0.0505(19) 0.0313(15) 0.0459(17) -0.0026(13) 0.0370(16) -0.0002(13)
C8 0.0263(15) 0.0316(16) 0.066(2) -0.0154(15) 0.0273(15) -0.0070(12)
C22 0.0155(13) 0.0375(16) 0.0475(18) 0.0110(13) 0.0065(13) 0.0007(11)
C41 0.0233(14) 0.0293(16) 0.068(2) -0.0056(14) 0.0217(15) -0.0042(12)
C31 0.0198(13) 0.059(2) 0.0301(15) -0.0011(14) 0.0116(12) -0.0025(13)
C9 0.0281(16) 0.054(2) 0.077(3) -0.0240(19) 0.0295(17) -0.0151(15)
C56 0.0454(16) 0.054(2) 0.051(2) 0.0042(17) 0.0222(15) 0.0043(14)
C42 0.0373(19) 0.043(2) 0.105(3) -0.010(2) 0.044(2) 0.0003(15)
C43A 0.043(3) 0.027(3) 0.069(4) -0.005(3) 0.037(3) 0.000(2)
C44A 0.048(3) 0.042(3) 0.077(4) 0.005(3) 0.033(3) -0.004(2)
C43B 0.034(4) 0.045(5) 0.083(6) -0.018(4) 0.044(4) -0.014(3)
C44B 0.116(8) 0.031(4) 0.115(7) -0.022(4) 0.097(6) -0.019(5)
Cl2A 0.0748(15) 0.0697(13) 0.0322(7) 0.0088(7) 0.0166(8) 0.0233(10)
Cl3A 0.105(2) 0.0540(10) 0.0307(9) 0.0040(7) 0.0042(11) 0.0158(12)
Cl1 0.0611(12) 0.0617(12) 0.0640(11) -0.0285(8) 0.0331(9) -0.0232(8)
C63 0.087(3) 0.037(2) 0.0235(17) -0.0088(14) 0.0132(17) -0.0029(19)
C63A 0.104(4) 0.128(5) 0.066(4) 0.045(3) 0.039(3) 0.041(3)
Cl2B 0.210(6) 0.165(6) 0.174(5) 0.038(5) 0.141(5) 0.054(5)
Cl3B 0.114(4) 0.094(3) 0.0383(16) 0.0139(16) 0.020(2) 0.038(3)
Cl1A 0.131(5) 0.121(4) 0.073(3) 0.045(3) 0.059(3) 0.052(4)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C60 2.1029(16) . ?
O5 C29 1.371(3) . ?
O5 C30 1.427(3) . ?
O4 C15 1.380(3) . ?
O4 C21 1.431(3) . ?
O9 C51 1.374(3) . ?
O9 C52 1.429(3) . ?
O3 C18 1.384(3) . ?
O3 C19 1.432(3) . ?
O6 C26 1.379(3) . ?
O6 C32 1.423(3) . ?
O2 C4 1.374(3) . ?
O2 C10 1.422(3) . ?
O7 C40 1.370(3) . ?
O7 C41 1.429(3) . ?
O10 C48 1.374(3) . ?
O10 C54 1.422(3) . ?
O1 C7 1.372(3) . ?
O1 C8 1.415(4) . ?
O8 C37 1.385(3) . ?
O8 C43A 1.488(7) . ?
O8 C43B 1.436(9) . ?
C16 C15 1.398(3) . ?
C16 C17 1.390(3) . ?
C16 C23 1.518(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C14 C13 1.392(3) . ?
C13 C18 1.398(3) . ?
C13 C12 1.513(3) . ?
C18 C17 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(3) . ?
C25 C24 1.385(3) . ?
C29 C28 1.397(3) . ?
C29 C24 1.402(3) . ?
C26 C27 1.399(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.389(3) . ?
N1 C57 1.266(5) . ?
N1 C56 1.302(7) . ?
C27 C34 1.524(3) . ?
C24 C23 1.527(3) . ?
C51 C46 1.399(4) . ?
C51 C50 1.395(4) . ?
C49 C1 1.520(3) . ?
C49 C50 1.391(3) . ?
C49 C48 1.391(4) . ?
C38 C37 1.395(4) . ?
C38 C39 1.385(4) . ?
C38 C45 1.517(3) . ?
C17 H17 0.9500 . ?
C46 C47 1.384(4) . ?
C46 C45 1.523(3) . ?
C40 C35 1.398(4) . ?
C40 C39 1.387(4) . ?
C2 C1 1.521(3) . ?
C2 C7 1.391(4) . ?
C2 C3 1.392(3) . ?
C4 C5 1.404(4) . ?
C4 C3 1.396(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.512(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C5 1.522(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.514(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.504(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.501(4) . ?
C35 C36 1.396(4) . ?
C5 C6 1.381(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C37 C36 1.387(4) . ?
C39 H39 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 H3 0.9500 . ?
C50 H50 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.508(4) . ?
C36 H36 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.503(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.504(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.518(4) . ?
C57 C62 1.3900 . ?
C57 C58 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 H58 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.502(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.494(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.474(9) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.512(13) . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
Cl2A C63 1.748(6) . ?
Cl3A C63 1.776(7) . ?
Cl1 C63 1.728(6) . ?
C63 H63 1.0000 . ?
I1A C60A 2.110(4) . ?
C57A C58A 1.3900 . ?
C57A C62A 1.3900 . ?
C57A N1A 1.267(5) . ?
C58A H58A 0.9500 . ?
C58A C59A 1.3900 . ?
C59A H59A 0.9500 . ?
C59A C60A 1.3900 . ?
C60A C61A 1.3900 . ?
C61A H61A 0.9500 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9500 . ?
N1A C56A 1.303(7) . ?
C63A H63A 1.0000 . ?
C63A Cl2B 1.687(14) . ?
C63A Cl3B 1.776(13) . ?
C63A Cl1A 1.751(14) . ?
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
C29 O5 C30 117.78(19) . . ?
C15 O4 C21 118.93(19) . . ?
C51 O9 C52 117.95(19) . . ?
C18 O3 C19 118.66(19) . . ?
C26 O6 C32 117.61(19) . . ?
C4 O2 C10 118.10(19) . . ?
C40 O7 C41 116.9(2) . . ?
C48 O10 C54 117.6(2) . . ?
C7 O1 C8 118.1(2) . . ?
C37 O8 C43A 118.0(3) . . ?
C37 O8 C43B 117.3(5) . . ?
C15 C16 C23 120.9(2) . . ?
C17 C16 C15 118.2(2) . . ?
C17 C16 C23 120.8(2) . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C13 121.4(2) . . ?
C13 C14 H14 119.3 . . ?
O4 C15 C16 115.8(2) . . ?
O4 C15 C14 123.9(2) . . ?
C14 C15 C16 120.3(2) . . ?
C14 C13 C18 118.4(2) . . ?
C14 C13 C12 119.4(2) . . ?
C18 C13 C12 122.0(2) . . ?
O3 C18 C13 115.7(2) . . ?
O3 C18 C17 124.1(2) . . ?
C17 C18 C13 119.9(2) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(2) . . ?
O5 C29 C28 124.3(2) . . ?
O5 C29 C24 115.9(2) . . ?
C28 C29 C24 119.8(2) . . ?
O6 C26 C25 123.4(2) . . ?
O6 C26 C27 116.6(2) . . ?
C25 C26 C27 119.9(2) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 C29 121.6(2) . . ?
C27 C28 H28 119.2 . . ?
C57 N1 C56 178.7(4) . . ?
C26 C27 C34 120.6(2) . . ?
C28 C27 C26 118.3(2) . . ?
C28 C27 C34 121.1(2) . . ?
C25 C24 C29 118.3(2) . . ?
C25 C24 C23 120.7(2) . . ?
C29 C24 C23 121.0(2) . . ?
O9 C51 C46 116.1(2) . . ?
O9 C51 C50 123.9(2) . . ?
C50 C51 C46 120.1(2) . . ?
C50 C49 C1 121.0(2) . . ?
C48 C49 C1 120.3(2) . . ?
C48 C49 C50 118.7(2) . . ?
C37 C38 C45 121.7(2) . . ?
C39 C38 C37 117.8(2) . . ?
C39 C38 C45 120.2(2) . . ?
C16 C17 C18 121.6(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C51 C46 C45 121.5(2) . . ?
C47 C46 C51 118.6(2) . . ?
C47 C46 C45 119.7(2) . . ?
O7 C40 C35 116.3(2) . . ?
O7 C40 C39 123.3(2) . . ?
C39 C40 C35 120.4(2) . . ?
C7 C2 C1 120.9(2) . . ?
C7 C2 C3 118.1(2) . . ?
C3 C2 C1 121.0(2) . . ?
O2 C4 C5 115.8(2) . . ?
O2 C4 C3 124.5(2) . . ?
C3 C4 C5 119.7(2) . . ?
O9 C52 H52A 110.4 . . ?
O9 C52 H52B 110.4 . . ?
O9 C52 C53 106.4(2) . . ?
H52A C52 H52B 108.6 . . ?
C53 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
C16 C23 C24 111.90(19) . . ?
C16 C23 H23A 109.2 . . ?
C16 C23 H23B 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C13 C12 C5 110.25(19) . . ?
H12A C12 H12B 108.1 . . ?
C5 C12 H12A 109.6 . . ?
C5 C12 H12B 109.6 . . ?
C27 C34 H34A 108.8 . . ?
C27 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C27 113.68(19) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
O2 C10 H10A 110.2 . . ?
O2 C10 H10B 110.2 . . ?
O2 C10 C11 107.5(2) . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.4(2) . . ?
C48 C47 H47 119.3 . . ?
O3 C19 H19A 109.2 . . ?
O3 C19 H19B 109.2 . . ?
O3 C19 C20 112.1(2) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C40 C35 C34 121.5(2) . . ?
C36 C35 C40 117.6(2) . . ?
C36 C35 C34 120.9(2) . . ?
C4 C5 C12 121.3(2) . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 C12 120.4(2) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(2) . . ?
C7 C6 H6 119.0 . . ?
O8 C37 C38 115.2(2) . . ?
O8 C37 C36 124.3(2) . . ?
C36 C37 C38 120.5(2) . . ?
C38 C39 C40 121.9(2) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C49 C1 C2 115.0(2) . . ?
C49 C1 H1A 108.5 . . ?
C49 C1 H1B 108.5 . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
O1 C7 C2 116.1(2) . . ?
O1 C7 C6 123.7(2) . . ?
C2 C7 C6 120.2(2) . . ?
C2 C3 C4 121.7(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C51 C50 H50 119.4 . . ?
C49 C50 C51 121.2(2) . . ?
C49 C50 H50 119.4 . . ?
C38 C45 C46 109.43(19) . . ?
C38 C45 H45A 109.8 . . ?
C38 C45 H45B 109.8 . . ?
C46 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
O10 C48 C49 116.7(2) . . ?
O10 C48 C47 123.2(2) . . ?
C49 C48 C47 120.1(2) . . ?
O5 C30 H30A 110.4 . . ?
O5 C30 H30B 110.4 . . ?
O5 C30 C31 106.4(2) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(2) . . ?
C37 C36 H36 119.2 . . ?
O6 C32 H32A 110.2 . . ?
O6 C32 H32B 110.2 . . ?
O6 C32 C33 107.4(2) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O10 C54 H54A 110.2 . . ?
O10 C54 H54B 110.2 . . ?
O10 C54 C55 107.5(2) . . ?
H54A C54 H54B 108.5 . . ?
C55 C54 H54A 110.2 . . ?
C55 C54 H54B 110.2 . . ?
O4 C21 H21A 109.3 . . ?
O4 C21 H21B 109.3 . . ?
O4 C21 C22 111.5(2) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
N1 C57 C62 119.3(2) . . ?
N1 C57 C58 120.6(2) . . ?
C62 C57 C58 120.0 . . ?
C57 C62 H62 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 I1 120.48(10) . . ?
C61 C60 C59 120.0 . . ?
C59 C60 I1 119.52(10) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
O1 C8 C9 107.0(3) . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C41 H41A 110.4 . . ?
O7 C41 H41B 110.4 . . ?
O7 C41 C42 106.7(3) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43A H43A 110.5 . . ?
O8 C43A H43B 110.5 . . ?
H43A C43A H43B 108.7 . . ?
C44A C43A O8 106.0(6) . . ?
C44A C43A H43A 110.5 . . ?
C44A C43A H43B 110.5 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O8 C43B H43C 111.3 . . ?
O8 C43B H43D 111.3 . . ?
O8 C43B C44B 102.2(9) . . ?
H43C C43B H43D 109.2 . . ?
C44B C43B H43C 111.3 . . ?
C44B C43B H43D 111.3 . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
Cl2A C63 Cl3A 109.2(4) . . ?
Cl2A C63 H63 108.9 . . ?
Cl3A C63 H63 108.9 . . ?
Cl1 C63 Cl2A 111.4(3) . . ?
Cl1 C63 Cl3A 109.5(3) . . ?
Cl1 C63 H63 108.9 . . ?
C58A C57A C62A 120.0 . . ?
N1A C57A C58A 121.8(14) . . ?
N1A C57A C62A 118.2(14) . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C59A C60A I1A 115.5(17) . . ?
C61A C60A I1A 124.5(17) . . ?
C61A C60A C59A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C57A C62A H62A 120.0 . . ?
C61A C62A C57A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C57A N1A C56A 174.0(14) . . ?
Cl2B C63A H63A 110.3 . . ?
Cl2B C63A Cl3B 111.7(9) . . ?
Cl2B C63A Cl1A 109.8(10) . . ?
Cl3B C63A H63A 110.3 . . ?
Cl1A C63A H63A 110.3 . . ?
Cl1A C63A Cl3B 104.4(8) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C60 C59 C58 -179.82(14) . . . . ?
O5 C29 C28 C27 -178.9(2) . . . . ?
O5 C29 C24 C25 178.4(2) . . . . ?
O5 C29 C24 C23 -2.4(3) . . . . ?
O9 C51 C46 C47 178.6(2) . . . . ?
O9 C51 C46 C45 3.8(3) . . . . ?
O9 C51 C50 C49 -177.7(2) . . . . ?
O3 C18 C17 C16 -173.8(2) . . . . ?
O6 C26 C27 C28 178.5(2) . . . . ?
O6 C26 C27 C34 -3.3(3) . . . . ?
O2 C4 C5 C12 3.7(3) . . . . ?
O2 C4 C5 C6 179.5(2) . . . . ?
O2 C4 C3 C2 178.9(2) . . . . ?
O7 C40 C35 C34 1.6(3) . . . . ?
O7 C40 C35 C36 -178.0(2) . . . . ?
O7 C40 C39 C38 -179.2(2) . . . . ?
O8 C37 C36 C35 178.7(3) . . . . ?
C14 C13 C18 O3 177.47(19) . . . . ?
C14 C13 C18 C17 2.8(3) . . . . ?
C14 C13 C12 C5 -85.7(3) . . . . ?
C15 O4 C21 C22 -88.5(3) . . . . ?
C15 C16 C17 C18 -3.3(3) . . . . ?
C15 C16 C23 C24 80.7(3) . . . . ?
C15 C14 C13 C18 -3.1(3) . . . . ?
C15 C14 C13 C12 171.1(2) . . . . ?
C13 C14 C15 O4 -179.3(2) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C13 C18 C17 C16 0.4(3) . . . . ?
C13 C12 C5 C4 88.2(3) . . . . ?
C13 C12 C5 C6 -87.5(3) . . . . ?
C18 O3 C19 C20 -70.4(3) . . . . ?
C18 C13 C12 C5 88.4(3) . . . . ?
C25 C26 C27 C28 -2.4(3) . . . . ?
C25 C26 C27 C34 175.8(2) . . . . ?
C25 C24 C23 C16 -86.8(3) . . . . ?
C29 O5 C30 C31 -178.5(2) . . . . ?
C29 C28 C27 C26 0.3(3) . . . . ?
C29 C28 C27 C34 -177.9(2) . . . . ?
C29 C24 C23 C16 94.1(3) . . . . ?
C26 O6 C32 C33 177.4(2) . . . . ?
C26 C25 C24 C29 0.5(4) . . . . ?
C26 C25 C24 C23 -178.6(2) . . . . ?
C26 C27 C34 C35 93.9(3) . . . . ?
C28 C29 C24 C25 -2.6(3) . . . . ?
C28 C29 C24 C23 176.5(2) . . . . ?
C28 C27 C34 C35 -87.9(3) . . . . ?
N1 C57 C62 C61 -179.3(2) . . . . ?
N1 C57 C58 C59 179.3(3) . . . . ?
C27 C34 C35 C40 91.5(3) . . . . ?
C27 C34 C35 C36 -89.0(3) . . . . ?
C24 C25 C26 O6 -178.9(2) . . . . ?
C24 C25 C26 C27 2.1(4) . . . . ?
C24 C29 C28 C27 2.3(4) . . . . ?
C51 O9 C52 C53 -178.6(2) . . . . ?
C51 C46 C47 C48 -0.8(4) . . . . ?
C51 C46 C45 C38 90.0(3) . . . . ?
C38 C37 C36 C35 -2.0(4) . . . . ?
C17 C16 C15 O4 -177.44(19) . . . . ?
C17 C16 C15 C14 2.9(3) . . . . ?
C17 C16 C23 C24 -96.1(3) . . . . ?
C46 C51 C50 C49 1.3(4) . . . . ?
C46 C47 C48 O10 -179.7(2) . . . . ?
C46 C47 C48 C49 1.2(4) . . . . ?
C40 O7 C41 C42 -166.1(3) . . . . ?
C40 C35 C36 C37 -2.1(4) . . . . ?
C4 O2 C10 C11 -177.6(2) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C52 O9 C51 C46 176.2(2) . . . . ?
C52 O9 C51 C50 -4.8(4) . . . . ?
C23 C16 C15 O4 5.8(3) . . . . ?
C23 C16 C15 C14 -173.9(2) . . . . ?
C23 C16 C17 C18 173.5(2) . . . . ?
C12 C13 C18 O3 3.4(3) . . . . ?
C12 C13 C18 C17 -171.3(2) . . . . ?
C12 C5 C6 C7 177.0(2) . . . . ?
C34 C35 C36 C37 178.3(2) . . . . ?
C10 O2 C4 C5 -173.3(2) . . . . ?
C10 O2 C4 C3 7.9(4) . . . . ?
C47 C46 C45 C38 -84.7(3) . . . . ?
C19 O3 C18 C13 160.9(2) . . . . ?
C19 O3 C18 C17 -24.6(3) . . . . ?
C35 C40 C39 C38 -0.7(4) . . . . ?
C5 C4 C3 C2 0.2(4) . . . . ?
C5 C6 C7 O1 -179.2(3) . . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C37 O8 C43A C44A 95.8(5) . . . . ?
C37 O8 C43B C44B -91.8(7) . . . . ?
C37 C38 C39 C40 -3.4(4) . . . . ?
C37 C38 C45 C46 82.9(3) . . . . ?
C39 C38 C37 O8 -175.9(2) . . . . ?
C39 C38 C37 C36 4.7(4) . . . . ?
C39 C38 C45 C46 -91.5(3) . . . . ?
C39 C40 C35 C34 -177.0(2) . . . . ?
C39 C40 C35 C36 3.4(4) . . . . ?
C1 C49 C50 C51 -179.6(2) . . . . ?
C1 C49 C48 O10 -0.7(3) . . . . ?
C1 C49 C48 C47 178.4(2) . . . . ?
C1 C2 C7 O1 -4.3(4) . . . . ?
C1 C2 C7 C6 175.6(2) . . . . ?
C1 C2 C3 C4 -176.1(2) . . . . ?
C7 O1 C8 C9 -172.3(3) . . . . ?
C7 C2 C1 C49 95.4(3) . . . . ?
C7 C2 C3 C4 1.8(4) . . . . ?
C3 C2 C1 C49 -86.8(3) . . . . ?
C3 C2 C7 O1 177.8(2) . . . . ?
C3 C2 C7 C6 -2.4(4) . . . . ?
C3 C4 C5 C12 -177.5(2) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C50 C51 C46 C47 -0.4(4) . . . . ?
C50 C51 C46 C45 -175.2(2) . . . . ?
C50 C49 C1 C2 -93.3(3) . . . . ?
C50 C49 C48 O10 -179.5(2) . . . . ?
C50 C49 C48 C47 -0.3(4) . . . . ?
C45 C38 C37 O8 9.6(4) . . . . ?
C45 C38 C37 C36 -169.9(2) . . . . ?
C45 C38 C39 C40 171.2(2) . . . . ?
C45 C46 C47 C48 174.1(2) . . . . ?
C48 O10 C54 C55 176.6(2) . . . . ?
C48 C49 C1 C2 88.0(3) . . . . ?
C48 C49 C50 C51 -0.8(4) . . . . ?
C30 O5 C29 C28 -4.7(3) . . . . ?
C30 O5 C29 C24 174.2(2) . . . . ?
C32 O6 C26 C25 8.4(3) . . . . ?
C32 O6 C26 C27 -172.5(2) . . . . ?
C54 O10 C48 C49 -168.5(2) . . . . ?
C54 O10 C48 C47 12.4(4) . . . . ?
C21 O4 C15 C16 -168.6(2) . . . . ?
C21 O4 C15 C14 11.0(3) . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C62 C61 C60 I1 179.82(14) . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C8 O1 C7 C2 176.9(3) . . . . ?
C8 O1 C7 C6 -3.0(4) . . . . ?
C41 O7 C40 C35 161.3(3) . . . . ?
C41 O7 C40 C39 -20.1(4) . . . . ?
C43A O8 C37 C38 162.2(4) . . . . ?
C43A O8 C37 C36 -18.4(5) . . . . ?
C43B O8 C37 C38 -162.8(6) . . . . ?
C43B O8 C37 C36 16.6(7) . . . . ?
I1A C60A C61A C62A 180.0 . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C58A C57A C62A C61A 0.0 . . . . ?
C58A C59A C60A I1A 180.0 . . . . ?
C58A C59A C60A C61A 0.0 . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C57A 0.0 . . . . ?
C62A C57A C58A C59A 0.0 . . . . ?
N1A C57A C58A C59A 180.0 . . . . ?
N1A C57A C62A C61A 180.0 . . . . ?
_shelx_res_file
;
etp5a+i-nc-150k.res created by SHELXL-2014/7
TITL etp5a+i-nc-150k_a.res in P2(1)/c
REM Old TITL EtP5A+I-NC-150K in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.190, Rweak 0.015, Alpha 0.065, Orientation as input
REM Formula found by SHELXT: C61 N3 O13 I
CELL 1.54184 11.6081 21.5262 27.6794 90 120.036 90
ZERR 4 0.0001 0.0001 0.0003 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl I N O
UNIT 252 300 12 4 4 40
SADI O8 C43A O8 C43B
RIGU 0.002 0.002 Cl1
RIGU 0.002 0.002 Cl1 Cl3A Cl2A
SADI I1 C60 I1A C60A
SADI C43A C44A C43B C44B
RIGU 0.001 0.001 C63
SADI 0.04 C57 C59 C57A C59A
RIGU 0.001 0.001 Cl3A Cl2A
SADI N1 C57 N1A C57A
RIGU 0.001 0.001 Cl3A C63 Cl2A Cl1
RIGU 0.001 0.001 Cl1 C63
SADI 0.04 O8 C44A O8 C44B
RIGU 0.002 0.002 O8 C43B C44B
SADI 0.04 Cl2A Cl1 Cl2B Cl1A
SADI C60 C59 C60A C59A
SADI Cl3A C63 Cl3B C63A
SADI 0.04 Cl2A Cl3A Cl2B Cl3B
RIGU 0.002 0.002 O8 C43A C44A
SADI C60 C61 C60A C61A
SADI 0.04 Cl3A Cl1 Cl3B Cl1A
SADI Cl1 C63 Cl1A C63A
SADI 0.04 C62 C58 C62A C58A
SADI Cl2A C63 Cl2B C63A
SADI 0.04 C60 C58 C60A C58A
RIGU 0.001 0.001 Cl2A C63 Cl3A Cl1
RIGU 0.001 0.001 C63A Cl2B Cl3B Cl1A
SADI C59 C58 C59A C58A
SADI 0.04 C57 C61 C57A C61A
SADI C61 C62 C61A C62A
SADI 0.04 C59 C61 C59A C61A
SADI 0.04 I1 C59 I1A C59A
SADI 0.04 I1 C61 I1A C61A
SADI 0.04 N1 C62 N1A C62A
SADI 0.04 C57 C56 C57A C56A
SADI 0.04 N1 C58 N1A C58A
SADI C57 C62 C57A C62A
SADI C57 C58 C57A C58A
SADI 0.04 C60 C62 C60A C62A
SADI 0.001 I1A C56A I1 C56
SADI 0.001 N1 C56 N1A C56A
SADI 0.001 N1A C57A N1 C57
RIGU 0.001 0.001 C60 I1 C61 C59 C62 C58 C57 N1 C56
SADI 0.001 C56 C57 C57A C56A
ISOR 0.005 0.01 C61 I1 C60 C59 C62 H61 H59 C58 H62 C57 H58 N1 C56
FLAT C57A N1A C56A C58A
FLAT 0.001 C59A I1A C60A C61A C58A C62A C57A N1A C56A
SIMU 0.01 0.02 2 C62A I1A C60A C59A C61A C58A C57A N1A C56A
ISOR 0.001 0.002 C57
ISOR 0.01 0.02 C63A Cl2B Cl3B Cl1A C63 Cl2A Cl3A Cl1
L.S. 20
PLAN 12
TEMP -123.15(10)
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
REM
REM
REM
WGHT 0.061200 6.566900
EXTI 0.000148
FVAR 0.16344 0.96275 0.63266
PART 1
I1 4 -0.161868 0.796830 0.318415 21.00000 0.05485 0.03536 =
0.04590 -0.00184 0.01985 -0.01275
PART 0
O5 6 0.087171 0.982446 0.351721 11.00000 0.01212 0.03692 =
0.01813 -0.00144 0.00379 -0.00149
O4 6 0.604448 0.952793 0.439373 11.00000 0.01551 0.02497 =
0.02598 0.00872 0.00920 0.00259
O9 6 -0.113273 0.657959 0.182020 11.00000 0.01524 0.03385 =
0.02352 0.00598 0.00575 0.00082
O3 6 0.313808 0.827248 0.517553 11.00000 0.02538 0.02086 =
0.03040 0.00082 0.01854 -0.00039
O6 6 0.361404 0.964653 0.236500 11.00000 0.01497 0.03824 =
0.01636 -0.00200 0.00482 -0.00197
O2 6 0.674667 0.727868 0.475514 11.00000 0.01671 0.03430 =
0.02644 -0.01149 0.00900 -0.00550
O7 6 -0.147541 0.889773 0.148961 11.00000 0.01989 0.02482 =
0.04220 -0.00998 0.01309 -0.00383
O10 6 0.428591 0.614747 0.288442 11.00000 0.01570 0.03644 =
0.02853 0.00616 0.00835 0.00270
O1 6 0.172537 0.632008 0.402607 11.00000 0.02179 0.03734 =
0.05220 -0.02133 0.01882 -0.01248
O8 6 0.229236 0.753880 0.128432 11.00000 0.03573 0.02821 =
0.08458 -0.01297 0.03987 -0.00585
C16 1 0.415256 0.946872 0.449531 11.00000 0.01346 0.01759 =
0.01093 -0.00227 0.00076 -0.00117
C14 1 0.578188 0.864678 0.488503 11.00000 0.01191 0.02004 =
0.01395 -0.00214 0.00197 0.00135
AFIX 43
H14 2 0.660222 0.847333 0.495284 11.00000 -1.20000
AFIX 0
C15 1 0.535351 0.920341 0.459768 11.00000 0.01302 0.02089 =
0.01162 -0.00052 0.00153 -0.00192
C13 1 0.503533 0.833637 0.507645 11.00000 0.01416 0.01626 =
0.01095 -0.00313 0.00067 -0.00129
C18 1 0.386426 0.861465 0.499696 11.00000 0.01591 0.01770 =
0.01324 -0.00326 0.00425 -0.00314
C25 1 0.358421 0.983784 0.322807 11.00000 0.01111 0.01857 =
0.01634 0.00240 0.00155 -0.00051
AFIX 43
H25 2 0.452071 0.989798 0.342676 11.00000 -1.20000
AFIX 0
C29 1 0.150679 0.978872 0.321298 11.00000 0.01567 0.01577 =
0.01767 0.00214 0.00519 0.00049
C26 1 0.295008 0.970588 0.265901 11.00000 0.01480 0.01682 =
0.01795 0.00078 0.00478 -0.00127
C28 1 0.086494 0.967720 0.263924 11.00000 0.01088 0.01611 =
0.01840 -0.00022 0.00070 -0.00196
AFIX 43
H28 2 -0.007458 0.962856 0.243821 11.00000 -1.20000
AFIX 0
PART 1
N1 5 0.367558 0.802627 0.318306 21.00000 0.04474 0.04891 =
0.03852 -0.00079 0.01522 0.00058
PART 0
C27 1 0.156632 0.963563 0.235519 11.00000 0.01677 0.01196 =
0.01485 -0.00056 0.00203 -0.00169
C24 1 0.288722 0.988374 0.351194 11.00000 0.01460 0.01279 =
0.01401 0.00174 0.00099 0.00127
C51 1 0.020799 0.645375 0.209518 11.00000 0.01546 0.01863 =
0.02096 -0.00285 0.00467 -0.00135
C49 1 0.227904 0.612560 0.290141 11.00000 0.01876 0.01314 =
0.02077 -0.00283 0.00542 -0.00190
C38 1 0.027384 0.758026 0.128529 11.00000 0.01984 0.02169 =
0.00983 -0.00106 0.00090 -0.00197
C17 1 0.344165 0.917466 0.471089 11.00000 0.01153 0.02158 =
0.01404 -0.00357 0.00269 0.00110
AFIX 43
H17 2 0.264779 0.936082 0.466158 11.00000 -1.20000
AFIX 0
C46 1 0.087056 0.658036 0.180072 11.00000 0.02069 0.01652 =
0.01896 -0.00393 0.00529 -0.00249
C40 1 -0.054162 0.854909 0.144753 11.00000 0.01569 0.02330 =
0.01700 -0.00365 0.00304 -0.00121
C2 1 0.364546 0.635947 0.394941 11.00000 0.01767 0.01273 =
0.01989 0.00124 0.00321 0.00074
C4 1 0.550350 0.702701 0.456142 11.00000 0.01554 0.01675 =
0.01873 0.00132 0.00218 0.00034
C52 1 -0.186488 0.642191 0.209165 11.00000 0.01802 0.02619 =
0.02152 0.00209 0.00606 -0.00150
AFIX 23
H52A 2 -0.152172 0.665530 0.244558 11.00000 -1.20000
H52B 2 -0.178832 0.597183 0.217579 11.00000 -1.20000
AFIX 0
C23 1 0.360327 1.004323 0.413266 11.00000 0.01340 0.01969 =
0.01287 0.00012 0.00076 0.00134
AFIX 23
H23A 2 0.434272 1.033359 0.421815 11.00000 -1.20000
H23B 2 0.297516 1.025536 0.422150 11.00000 -1.20000
AFIX 0
C12 1 0.543849 0.768757 0.531236 11.00000 0.01634 0.01856 =
0.01590 0.00132 0.00412 0.00179
AFIX 23
H12A 2 0.512726 0.760677 0.558051 11.00000 -1.20000
H12B 2 0.642061 0.765189 0.551472 11.00000 -1.20000
AFIX 0
C34 1 0.084832 0.953541 0.172578 11.00000 0.01785 0.01934 =
0.01486 0.00051 0.00252 -0.00168
AFIX 23
H34A 2 -0.002368 0.974880 0.155535 11.00000 -1.20000
H34B 2 0.137580 0.972955 0.157487 11.00000 -1.20000
AFIX 0
C10 1 0.740359 0.716357 0.444699 11.00000 0.02062 0.02844 =
0.02385 -0.00379 0.00847 -0.00110
AFIX 23
H10A 2 0.688551 0.734189 0.406747 11.00000 -1.20000
H10B 2 0.749629 0.671095 0.441272 11.00000 -1.20000
AFIX 0
C47 1 0.222748 0.647564 0.206157 11.00000 0.02041 0.02408 =
0.02192 -0.00185 0.00964 -0.00055
AFIX 43
H47 2 0.268581 0.655523 0.186405 11.00000 -1.20000
AFIX 0
C19 1 0.218154 0.858749 0.526992 11.00000 0.01897 0.02799 =
0.03354 0.00809 0.01479 0.00272
AFIX 23
H19A 2 0.161963 0.827645 0.531868 11.00000 -1.20000
H19B 2 0.159585 0.884212 0.493842 11.00000 -1.20000
AFIX 0
C35 1 0.062355 0.885794 0.155616 11.00000 0.01749 0.02140 =
0.01181 -0.00128 0.00042 -0.00235
C5 1 0.483913 0.720964 0.484494 11.00000 0.01730 0.01415 =
0.01977 0.00184 0.00469 0.00253
C6 1 0.358208 0.697425 0.466479 11.00000 0.02023 0.02150 =
0.03338 -0.00623 0.01450 -0.00199
AFIX 43
H6 2 0.311559 0.709992 0.484893 11.00000 -1.20000
AFIX 0
C37 1 0.139944 0.789550 0.135800 11.00000 0.02041 0.02568 =
0.02437 -0.00262 0.00819 -0.00074
C39 1 -0.069720 0.792112 0.131786 11.00000 0.01330 0.02284 =
0.01505 -0.00198 0.00063 -0.00372
AFIX 43
H39 2 -0.149254 0.771898 0.124941 11.00000 -1.20000
AFIX 0
C1 1 0.304065 0.587018 0.349223 11.00000 0.01739 0.01471 =
0.02204 -0.00030 0.00489 -0.00026
AFIX 23
H1A 2 0.376365 0.559912 0.352323 11.00000 -1.20000
H1B 2 0.243027 0.560811 0.355717 11.00000 -1.20000
AFIX 0
C7 1 0.297754 0.655827 0.422138 11.00000 0.01790 0.01990 =
0.03337 -0.00366 0.00916 -0.00366
C3 1 0.490059 0.660584 0.412017 11.00000 0.01777 0.01645 =
0.02040 0.00148 0.00565 0.00336
AFIX 43
H3 2 0.535865 0.648409 0.393141 11.00000 -1.20000
AFIX 0
C50 1 0.091215 0.622296 0.263829 11.00000 0.01794 0.01960 =
0.02309 -0.00068 0.00749 -0.00347
AFIX 43
H50 2 0.045019 0.613059 0.283202 11.00000 -1.20000
AFIX 0
C45 1 0.015729 0.687910 0.122471 11.00000 0.02175 0.02036 =
0.01666 -0.00302 0.00511 -0.00241
AFIX 23
H45A 2 0.055941 0.673413 0.100269 11.00000 -1.20000
H45B 2 -0.079243 0.675689 0.102671 11.00000 -1.20000
AFIX 0
C48 1 0.293813 0.625520 0.260965 11.00000 0.01681 0.01888 =
0.02525 -0.00173 0.00652 0.00065
C30 1 -0.054590 0.978970 0.322212 11.00000 0.01346 0.02822 =
0.02382 -0.00013 0.00592 -0.00166
AFIX 23
H30A 2 -0.084684 0.938552 0.302786 11.00000 -1.20000
H30B 2 -0.093111 1.012646 0.294182 11.00000 -1.20000
AFIX 0
C36 1 0.157517 0.852019 0.149909 11.00000 0.01610 0.02622 =
0.02334 -0.00349 0.00597 -0.00520
AFIX 43
H36 2 0.236217 0.872321 0.155834 11.00000 -1.20000
AFIX 0
C32 1 0.502916 0.964043 0.267460 11.00000 0.01482 0.03732 =
0.02498 -0.00214 0.00609 0.00057
AFIX 23
H32A 2 0.534901 0.930116 0.295346 11.00000 -1.20000
H32B 2 0.536930 1.003973 0.287344 11.00000 -1.20000
AFIX 0
C53 1 -0.329791 0.659479 0.169214 11.00000 0.01793 0.04671 =
0.02970 0.00776 0.00763 0.00280
AFIX 137
H53A 2 -0.360527 0.638071 0.133576 11.00000 -1.50000
H53B 2 -0.336549 0.704489 0.163083 11.00000 -1.50000
H53C 2 -0.385161 0.647079 0.185095 11.00000 -1.50000
AFIX 0
C54 1 0.501855 0.638262 0.263844 11.00000 0.02145 0.04141 =
0.02943 0.00045 0.01151 -0.00241
AFIX 23
H54A 2 0.488452 0.683665 0.258058 11.00000 -1.20000
H54B 2 0.471695 0.618261 0.227225 11.00000 -1.20000
AFIX 0
C21 1 0.714628 0.923447 0.439041 11.00000 0.01959 0.03252 =
0.03001 0.00708 0.01478 0.00407
AFIX 23
H21A 2 0.723547 0.940132 0.407741 11.00000 -1.20000
H21B 2 0.697558 0.878262 0.433004 11.00000 -1.20000
AFIX 66
PART 1
C57 1 0.258049 0.801845 0.317895 21.00000 0.03707 0.02183 =
0.02414 -0.00050 0.00806 -0.00011
C62 1 0.256445 0.815345 0.366663 21.00000 0.04423 0.04869 =
0.02373 -0.00949 0.00727 -0.00600
AFIX 43
H62 2 0.336900 0.825456 0.399767 21.00000 -1.20000
AFIX 65
C61 1 0.137125 0.814050 0.366995 21.00000 0.04652 0.04815 =
0.02431 -0.01145 0.00952 -0.00733
AFIX 43
H61 2 0.136029 0.823276 0.400326 21.00000 -1.20000
AFIX 65
C60 1 0.019407 0.799255 0.318560 21.00000 0.04456 0.02079 =
0.02278 0.00084 0.00764 -0.00578
C59 1 0.021009 0.785756 0.269792 21.00000 0.04734 0.03796 =
0.02140 -0.00399 0.00680 -0.01077
AFIX 43
H59 2 -0.059446 0.775644 0.236688 21.00000 -1.20000
AFIX 65
C58 1 0.140329 0.787051 0.269458 21.00000 0.04753 0.03838 =
0.02137 -0.00345 0.00770 -0.00797
AFIX 43
H58 2 0.141424 0.777824 0.236128 21.00000 -1.20000
AFIX 0
PART 0
C55 1 0.646365 0.624058 0.303065 11.00000 0.01943 0.04892 =
0.03363 -0.00418 0.01163 -0.00388
AFIX 137
H55A 2 0.699967 0.640767 0.287746 11.00000 -1.50000
H55B 2 0.658820 0.578970 0.307569 11.00000 -1.50000
H55C 2 0.674450 0.643183 0.339429 11.00000 -1.50000
AFIX 0
C11 1 0.875298 0.746383 0.475761 11.00000 0.02027 0.04007 =
0.03262 -0.00992 0.01130 -0.00519
AFIX 137
H11A 2 0.920264 0.742366 0.453939 11.00000 -1.50000
H11B 2 0.928443 0.725872 0.511954 11.00000 -1.50000
H11C 2 0.865107 0.790473 0.481630 11.00000 -1.50000
AFIX 0
C33 1 0.550878 0.954163 0.226688 11.00000 0.02379 0.05591 =
0.03174 -0.00628 0.01362 -0.00194
AFIX 137
H33A 2 0.521503 0.988824 0.200193 11.00000 -1.50000
H33B 2 0.514126 0.915228 0.206377 11.00000 -1.50000
H33C 2 0.648285 0.951995 0.246901 11.00000 -1.50000
AFIX 0
C20 1 0.282880 0.899861 0.577520 11.00000 0.05053 0.03128 =
0.04589 -0.00256 0.03698 -0.00018
AFIX 137
H20A 2 0.333538 0.932561 0.571765 11.00000 -1.50000
H20B 2 0.343076 0.875070 0.610261 11.00000 -1.50000
H20C 2 0.214298 0.918803 0.583534 11.00000 -1.50000
AFIX 0
C8 1 0.103304 0.648438 0.430728 11.00000 0.02629 0.03160 =
0.06643 -0.01542 0.02726 -0.00698
AFIX 23
H8A 2 0.080346 0.693159 0.425460 11.00000 -1.20000
H8B 2 0.159087 0.640104 0.471196 11.00000 -1.20000
AFIX 0
C22 1 0.843498 0.934126 0.493474 11.00000 0.01552 0.03749 =
0.04753 0.01100 0.00647 0.00074
AFIX 137
H22A 2 0.916785 0.913467 0.491904 11.00000 -1.50000
H22B 2 0.835443 0.917004 0.524458 11.00000 -1.50000
H22C 2 0.861462 0.978802 0.499200 11.00000 -1.50000
AFIX 0
C41 1 -0.280279 0.865953 0.122158 11.00000 0.02326 0.02931 =
0.06822 -0.00558 0.02165 -0.00421
AFIX 23
H41A 2 -0.286511 0.830527 0.143545 11.00000 -1.20000
H41B 2 -0.307187 0.851570 0.083972 11.00000 -1.20000
AFIX 0
C31 1 -0.097084 0.985841 0.365250 11.00000 0.01981 0.05883 =
0.03013 -0.00106 0.01161 -0.00251
AFIX 137
H31A 2 -0.194463 0.985570 0.346704 11.00000 -1.50000
H31B 2 -0.063131 1.025171 0.385263 11.00000 -1.50000
H31C 2 -0.061285 0.951249 0.391762 11.00000 -1.50000
AFIX 0
C9 1 -0.020866 0.609667 0.406192 11.00000 0.02813 0.05367 =
0.07675 -0.02396 0.02950 -0.01507
AFIX 137
H9A 2 -0.073001 0.616832 0.365850 11.00000 -1.50000
H9B 2 -0.073907 0.621229 0.423375 11.00000 -1.50000
H9C 2 0.003283 0.565640 0.413339 11.00000 -1.50000
AFIX 0
PART 1
C56 1 0.478849 0.803926 0.317610 21.00000 0.04543 0.05365 =
0.05143 0.00417 0.02217 0.00432
PART 0
C42 1 -0.367822 0.917965 0.120086 11.00000 0.03733 0.04299 =
0.10514 -0.01016 0.04447 0.00026
AFIX 137
H42A 2 -0.363561 0.951956 0.097478 11.00000 -1.50000
H42B 2 -0.337599 0.932926 0.158018 11.00000 -1.50000
H42C 2 -0.459744 0.903138 0.103402 11.00000 -1.50000
AFIX 0
PART 1
C43A 1 0.328859 0.786615 0.118785 10.60000 0.04298 0.02703 =
0.06888 -0.00463 0.03725 0.00007
AFIX 23
H43A 2 0.346077 0.762938 0.092381 10.60000 -1.20000
H43B 2 0.296533 0.828563 0.103207 10.60000 -1.20000
AFIX 0
C44A 1 0.450794 0.790944 0.173801 10.60000 0.04809 0.04175 =
0.07705 0.00490 0.03316 -0.00378
AFIX 137
H44A 2 0.517297 0.815856 0.170579 10.60000 -1.50000
H44B 2 0.486189 0.749171 0.186977 10.60000 -1.50000
H44C 2 0.429953 0.810683 0.200421 10.60000 -1.50000
AFIX 0
PART 2
C43B 1 0.361433 0.777992 0.150270 10.40000 0.03412 0.04546 =
0.08314 -0.01830 0.04412 -0.01441
AFIX 23
H43C 2 0.427735 0.744103 0.161900 10.40000 -1.20000
H43D 2 0.385904 0.805951 0.182379 10.40000 -1.20000
AFIX 0
C44B 1 0.350379 0.813198 0.100859 10.40000 0.11628 0.03074 =
0.11509 -0.02181 0.09734 -0.01904
AFIX 137
H44D 2 0.315621 0.785528 0.068438 10.40000 -1.50000
H44E 2 0.438472 0.828383 0.109803 10.40000 -1.50000
H44F 2 0.289879 0.848503 0.092306 10.40000 -1.50000
AFIX 0
PART 1
CL2A 3 0.302959 1.010015 0.080847 31.00000 0.07484 0.06970 =
0.03220 0.00879 0.01660 0.02331
CL3A 3 0.164703 1.070219 -0.026000 31.00000 0.10451 0.05399 =
0.03067 0.00398 0.00417 0.01583
CL1 3 0.338511 0.968017 -0.009303 31.00000 0.06110 0.06173 =
0.06402 -0.02845 0.03314 -0.02317
C63 1 0.313787 1.031756 0.022391 31.00000 0.08678 0.03670 =
0.02349 -0.00876 0.01321 -0.00287
AFIX 13
H63 2 0.390214 1.061049 0.034394 31.00000 -1.20000
AFIX 0
PART 2
I1A 4 0.405793 0.804247 0.316960 -21.00000 10.06000
AFIX 66
C57A 1 -0.023233 0.802713 0.309974 -21.00000 10.06000
C58A 1 -0.013926 0.803542 0.261828 -21.00000 10.06000
AFIX 43
H58A 2 -0.092429 0.803826 0.226228 -21.00000 -1.20000
AFIX 65
C59A 1 0.110243 0.803954 0.265769 -21.00000 10.06000
AFIX 43
H59A 2 0.116603 0.804521 0.232864 -21.00000 -1.20000
AFIX 65
C60A 1 0.225105 0.803538 0.317857 -21.00000 10.06000
C61A 1 0.215800 0.802709 0.366003 -21.00000 10.06000
AFIX 43
H61A 2 0.294304 0.802425 0.401603 -21.00000 -1.20000
AFIX 65
C62A 1 0.091632 0.802297 0.362063 -21.00000 10.06000
AFIX 43
H62A 2 0.085273 0.801730 0.394969 -21.00000 -1.20000
AFIX 0
N1A 5 -0.134628 0.802318 0.308005 -21.00000 10.06000
C56A 1 -0.242299 0.801843 0.311627 -21.00000 10.06000
C63A 1 0.265174 1.031468 0.026573 -31.00000 0.10401 0.12785 =
0.06574 0.04511 0.03896 0.04073
AFIX 13
H63A 2 0.327848 1.065162 0.049772 -31.00000 -1.20000
AFIX 0
CL2B 3 0.329922 0.990690 -0.006252 -31.00000 0.20981 0.16543 =
0.17409 0.03801 0.14144 0.05433
CL3B 3 0.107333 1.063351 -0.021343 -31.00000 0.11362 0.09433 =
0.03829 0.01390 0.01991 0.03776
CL1A 3 0.233037 0.981677 0.068486 -31.00000 0.13072 0.12136 =
0.07263 0.04479 0.05947 0.05237
HKLF 4
REM etp5a+i-nc-150k_a.res in P2(1)/c
REM R1 = 0.0465 for 10067 Fo > 4sig(Fo) and 0.0494 for all 10951 data
REM 774 parameters refined using 263 restraints
END
WGHT 0.0612 6.5666
REM Highest difference peak 2.183, deepest hole -0.703, 1-sigma level 0.068
Q1 1 -0.0571 0.7984 0.3186 11.00000 0.05 0.86
Q2 1 -0.1163 0.7603 0.3397 11.00000 0.05 0.62
Q3 1 0.3727 1.0375 0.0248 11.00000 0.05 0.52
Q4 1 -0.1224 0.8366 0.3412 11.00000 0.05 0.48
Q5 1 0.2810 0.8191 0.0781 11.00000 0.05 0.44
Q6 1 0.2043 0.9968 0.0011 11.00000 0.05 0.40
Q7 1 0.2674 1.0441 0.0152 11.00000 0.05 0.40
Q8 1 0.4312 0.7580 0.1391 11.00000 0.05 0.38
Q9 1 0.1303 0.9610 0.0424 11.00000 0.05 0.37
Q10 1 -0.2322 0.7597 0.2792 11.00000 0.05 0.37
Q11 1 0.5734 0.8002 0.3202 11.00000 0.05 0.35
Q12 1 -0.2331 0.8375 0.2812 11.00000 0.05 0.35
;
_shelx_res_checksum 13424
_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
- Detector area scaling
;
#######################################################################
#
# 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_etp5a-c10dinc-dcm-meoh-150k
_database_code_depnum_ccdc_archive 'CCDC 2167171'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Walailak University
Thailand
;
_audit_update_record
;
2022-04-18 deposited with the CCDC. 2022-05-31 downloaded from the CCDC.
;
_audit_creation_date 2022-02-16
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number 2018/3
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety '2(C55 H70 O10), C12 H20 N2, 2[H2O]'
_chemical_formula_sum 'C122 H164 N2 O22'
_chemical_formula_weight 2010.54
_chemical_melting_point ?
_chemical_oxdiff_formula C67H90O10N2
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 13.02310(10)
_cell_length_b 14.51270(10)
_cell_length_c 15.24250(10)
_cell_angle_alpha 89.0960(10)
_cell_angle_beta 86.1870(10)
_cell_angle_gamma 83.0700(10)
_cell_volume 2853.37(4)
_cell_formula_units_Z 1
_cell_measurement_reflns_used 35242
_cell_measurement_temperature 149.9(2)
_cell_measurement_theta_max 68.3440
_cell_measurement_theta_min 2.8930
_shelx_estimated_absorpt_T_max 0.923
_shelx_estimated_absorpt_T_min 0.818
_exptl_absorpt_coefficient_mu 0.635
_exptl_absorpt_correction_T_max 0.942
_exptl_absorpt_correction_T_min 0.871
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.170
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 1086
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -5 2 0.1249
-5 -3 4 0.1242
-5 3 5 0.1311
0 1 0 0.1501
4 5 -3 0.1335
2 -5 -2 0.1882
2 -3 5 0.0936
0 -3 -5 0.1571
-1 0 -5 0.1101
-2 2 -5 0.0996
-1 5 4 0.1160
1 0 5 0.0786
2 1 5 0.0720
5 1 5 0.0500
1 5 3 0.1184
-5 1 -4 0.0539
3 2 -5 0.1236
3 1 -5 0.1170
3 0 5 0.0501
4 -1 5 0.0517
5 2 -1 0.1041
5 0 -1 0.1219
_exptl_crystal_size_max 0.33
_exptl_crystal_size_mid 0.25
_exptl_crystal_size_min 0.128
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0019 -4.9989 2.0050 -0.0292 0.4813 -0.3593
-5.0011 -2.9941 4.0011 0.0414 0.7803 0.0253
-4.9989 3.0096 4.9935 -0.0113 0.6130 0.6502
0.0004 1.0004 -0.0012 0.0040 -0.0381 0.0999
4.0018 4.9966 -3.0041 -0.0381 -0.7110 0.2446
1.9982 -5.0055 -1.9928 -0.0106 -0.1005 -0.6397
1.9985 -2.9973 5.0032 -0.5386 0.2516 -0.2613
-0.0008 -3.0066 -4.9952 0.3709 -0.1917 -0.4273
-0.9997 -0.0046 -4.9992 0.4548 -0.2216 -0.0830
-1.9989 1.9969 -5.0020 0.5346 -0.2135 0.1614
-0.9983 5.0070 3.9927 -0.2145 0.1386 0.6461
0.9997 0.0046 4.9992 -0.4548 0.2216 0.0830
2.0000 1.0045 4.9983 -0.5227 0.0993 0.1383
4.9998 1.0026 4.9993 -0.7385 -0.1535 0.0045
1.0016 5.0048 2.9936 -0.2817 -0.0911 0.5314
-4.9992 0.9993 -4.0020 0.6698 0.1385 0.2208
3.0009 1.9938 -5.0003 0.1751 -0.6348 -0.0615
3.0005 0.9934 -4.9991 0.1711 -0.5967 -0.1614
2.9996 0.0034 4.9999 -0.5986 0.0531 -0.0062
3.9992 -0.9976 5.0014 -0.6745 0.0069 -0.1507
5.0005 1.9968 -1.0005 -0.2751 -0.5586 -0.0487
4.9998 -0.0041 -0.9981 -0.2830 -0.4825 -0.2485
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0440
_diffrn_reflns_av_unetI/netI 0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 57277
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 68.588
_diffrn_reflns_theta_min 2.906
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 149.9(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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 -9.00 78.00 0.50 0.40 -- 40.91-106.00 -88.00 174
2 \w 29.00 107.00 0.50 1.60 -- 96.59-106.00 -88.00 156
3 \w 83.00 157.00 0.50 1.60 -- 96.59 106.00 11.00 148
4 \w -109.00 -32.00 0.50 0.40 -- -40.91 -25.00 -60.00 154
5 \w -53.00 23.00 0.50 0.40 -- -40.91 37.00 -90.00 152
6 \w -104.00 -25.00 0.50 0.40 -- -40.91 -50.00-120.00 158
7 \w -109.00 -32.00 0.50 0.40 -- -40.91 -25.00-150.00 154
8 \w -104.00 -25.00 0.50 0.40 -- -40.91 -50.00 30.00 158
9 \w -105.00 -19.00 0.50 0.40 -- -40.91 -69.00 145.73 172
10 \w -57.00 22.00 0.50 0.40 -- -40.91 50.00-180.00 158
11 \w -105.00 -29.00 0.50 0.40 -- -40.91 -37.00 60.00 152
12 \w -97.00 -14.00 0.50 0.40 -- -40.91 138.00 90.00 166
13 \w -78.00 9.00 0.50 0.40 -- -40.91 106.00 11.00 174
14 \w 15.00 42.00 0.50 0.40 -- 40.91 81.00 69.45 54
15 \w 15.00 42.00 0.50 0.40 -- 40.91 82.00 -65.17 54
16 \w -13.00 77.00 0.50 0.40 -- 40.91-104.00 -30.00 180
17 \w 15.00 42.00 0.50 0.40 -- 40.91 82.00 177.69 54
18 \w 15.00 42.00 0.50 0.40 -- 40.91 82.00 82.14 54
19 \w 16.00 42.00 0.50 0.40 -- 40.91 78.00 -46.87 52
20 \w 16.00 42.00 0.50 0.40 -- 40.91 78.00-127.73 52
21 \w 15.00 42.00 0.50 0.40 -- 40.91 82.00 20.98 54
22 \w 29.00 105.00 0.50 0.40 -- 40.91 37.00 -90.00 152
23 \w 29.00 105.00 0.50 0.40 -- 40.91 37.00 0.00 152
24 \w 15.00 42.00 0.50 0.40 -- 40.91 82.00 -19.33 54
25 \w 33.00 126.00 0.50 1.60 -- 96.59-144.00 60.00 186
26 \w 88.00 157.00 0.50 1.60 -- 96.59 25.00 -90.00 138
27 \w 33.00 126.00 0.50 1.60 -- 96.59-144.00 90.00 186
28 \w 27.00 105.00 0.50 1.60 -- 96.59 -96.00 60.00 156
29 \w 32.00 109.00 0.50 1.60 -- 96.59-117.00 60.00 154
30 \w 34.00 110.00 0.50 1.60 -- 96.59 -42.00 150.00 152
31 \w 31.00 106.00 0.50 1.60 -- 96.59 -33.00-120.00 150
32 \w 29.00 105.00 0.50 1.60 -- 96.59 -25.00 150.00 152
33 \w 84.00 157.00 0.50 1.60 -- 96.59 96.00 -30.00 146
34 \w 34.00 110.00 0.50 1.60 -- 96.59 -42.00 30.00 152
35 \w 83.00 157.00 0.50 1.60 -- 96.59 17.00 30.00 148
36 \w 87.00 157.00 0.50 1.60 -- 96.59 33.00-180.00 140
37 \w 88.00 157.00 0.50 1.60 -- 96.59 25.00 150.00 138
38 \w 32.00 109.00 0.50 1.60 -- 96.59-117.00 150.00 154
39 \w 88.00 157.00 0.50 1.60 -- 96.59 25.00 -60.00 138
40 \w 31.00 124.00 0.50 1.60 -- 96.59 -86.00-150.00 186
41 \w 32.00 109.00 0.50 1.60 -- 96.59-117.00-150.00 154
42 \w 32.00 109.00 0.50 1.60 -- 96.59-117.00-120.00 154
43 \w 26.00 110.00 0.50 1.60 -- 96.59 -17.00-150.00 168
44 \w 34.00 113.00 0.50 1.60 -- 96.59 -50.00 120.00 158
45 \w 33.00 118.00 0.50 1.60 -- 96.59 -68.00 60.00 170
46 \w 26.00 110.00 0.50 1.60 -- 96.59 -17.00 -30.00 168
47 \w 34.00 113.00 0.50 1.60 -- 96.59 -50.00 -30.00 158
48 \w 33.00 126.00 0.50 1.60 -- 96.59-144.00-150.00 186
49 \w 33.00 115.00 0.50 1.60 -- 96.59 -59.00-120.00 164
50 \w 32.00 109.00 0.50 1.60 -- 96.59-117.00 0.00 154
51 \w -105.00 -18.00 0.50 0.40 -- -40.91 -71.00 69.75 174
52 \w -50.00 27.00 0.50 0.40 -- -40.91 25.00-180.00 154
53 \w -66.00 24.00 0.50 0.40 -- -40.91 77.00 -60.00 180
54 \w -63.00 32.00 0.50 0.40 -- -40.91 12.00 -60.00 190
55 \w -104.00 -25.00 0.50 0.40 -- -40.91 -50.00-180.00 158
56 \w -105.00 -18.00 0.50 0.40 -- -40.91 -72.00 29.52 174
57 \w -105.00 -20.00 0.50 0.40 -- -40.91 -66.00 -38.71 170
58 \w -104.00 -21.00 0.50 0.40 -- -40.91 -63.00-150.00 166
59 \w 15.00 42.00 0.50 0.40 -- 40.91 82.00 162.04 54
60 \w 16.00 42.00 0.50 0.40 -- 40.91 79.00-159.71 52
61 \w 15.00 42.00 0.50 0.40 -- 40.91 82.00 12.48 54
62 \w 15.00 42.00 0.50 0.40 -- 40.91 81.00 130.55 54
63 \w 16.00 42.00 0.50 0.40 -- 40.91 78.00 -76.84 52
64 \w 15.00 42.00 0.50 0.40 -- 40.91 82.00 -77.19 54
65 \w 15.00 42.00 0.50 0.40 -- 40.91 77.00 158.19 54
66 \w -22.00 57.00 0.50 0.40 -- 40.91 -50.00 -30.00 158
67 \w 15.00 42.00 0.50 0.40 -- 40.91 81.00 -33.24 54
68 \w 29.00 105.00 0.50 0.40 -- 40.91 37.00-180.00 152
69 \w 21.00 105.00 0.50 0.40 -- 40.91 63.00 120.00 168
70 \w 15.00 42.00 0.50 0.40 -- 40.91 82.00-114.95 54
71 \w 16.00 42.00 0.50 0.40 -- 40.91 76.00 46.86 52
72 \w 16.00 42.00 0.50 0.40 -- 40.91 80.00-109.07 52
73 \w 16.00 42.00 0.50 0.40 -- 40.91 78.00-146.72 52
74 \w -23.00 53.00 0.50 0.40 -- 40.91 -37.00 60.00 152
75 \w 74.00 157.00 0.50 1.60 -- 96.59 71.00 95.33 166
76 \w 75.00 157.00 0.50 1.60 -- 96.59 68.00 30.00 164
77 \w 78.00 157.00 0.50 1.60 -- 96.59 59.00-150.00 158
78 \w 77.00 157.00 0.50 1.60 -- 96.59 62.00 -42.33 160
79 \w 84.00 157.00 0.50 1.60 -- 96.59 42.00 90.00 146
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0718924000
_diffrn_orient_matrix_UB_12 0.0039129000
_diffrn_orient_matrix_UB_13 -0.0765948000
_diffrn_orient_matrix_UB_21 -0.0843115000
_diffrn_orient_matrix_UB_22 -0.0379534000
_diffrn_orient_matrix_UB_23 0.0612259000
_diffrn_orient_matrix_UB_31 -0.0445404000
_diffrn_orient_matrix_UB_32 0.0998990000
_diffrn_orient_matrix_UB_33 0.0254117000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\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 9031
_reflns_number_total 10461
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 66.97
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max 0.199
_refine_diff_density_min -0.220
_refine_diff_density_rms 0.036
_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 659
_refine_ls_number_reflns 10461
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0467
_refine_ls_R_factor_gt 0.0413
_refine_ls_restrained_S_all 1.051
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.5184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1108
_refine_ls_wR_factor_ref 0.1150
_refine_special_details ?
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B), C18(H18A,H18B), C20(H20A,H20B),
C22(H22A,H22B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B), C40(H40A,H40B),
C42(H42A,H42B), C44(H44A,H44B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,
H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
C60(H60A,H60B)
1.b Aromatic/amide H refined with riding coordinates:
C3(H3), C6(H6), C14(H14), C17(H17), C25(H25), C28(H28), C36(H36), C39(H39),
C47(H47), C50(H50)
1.c Idealised Me refined as rotating group:
C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C21(H21A,H21B,
H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C43(H43A,
H43B,H43C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.06861(7) 0.37365(6) 0.13136(5) 0.0346(2) Uani 1 1 d . . . . .
O2 O 0.91132(6) 0.41526(6) 0.47650(5) 0.03150(19) Uani 1 1 d . . . . .
O3 O 1.06784(6) 0.09896(6) 0.34108(6) 0.0331(2) Uani 1 1 d . . . . .
O4 O 0.75396(7) 0.14164(6) 0.60505(6) 0.0401(2) Uani 1 1 d . . . . .
O5 O 0.77093(9) -0.10758(7) 0.34369(7) 0.0534(3) Uani 1 1 d . . . . .
O6 O 0.43580(7) 0.15716(7) 0.42203(6) 0.0413(2) Uani 1 1 d . . . . .
O7 O 0.56812(8) 0.04951(6) 0.10294(6) 0.0453(2) Uani 1 1 d . . . . .
O8 O 0.41140(8) 0.40925(6) 0.19506(7) 0.0456(2) Uani 1 1 d . . . . .
O9 O 0.74941(7) 0.31398(6) -0.01543(6) 0.0409(2) Uani 1 1 d . . . . .
O10 O 0.71428(7) 0.60103(6) 0.22352(6) 0.0407(2) Uani 1 1 d . . . . .
C1 C 0.95748(9) 0.45817(8) 0.23781(8) 0.0272(2) Uani 1 1 d . . . . .
C2 C 1.02966(9) 0.38121(8) 0.21773(8) 0.0283(2) Uani 1 1 d . . . . .
C3 C 1.06034(9) 0.31776(8) 0.28337(8) 0.0283(2) Uani 1 1 d . . . . .
H3 H 1.108616 0.266781 0.269046 0.034 Uiso 1 1 calc R U . . .
C4 C 1.02021(9) 0.32922(8) 0.36964(8) 0.0262(2) Uani 1 1 d . . . . .
C5 C 0.94832(9) 0.40661(8) 0.38987(8) 0.0269(2) Uani 1 1 d . . . . .
C6 C 0.91803(9) 0.47013(8) 0.32443(8) 0.0277(2) Uani 1 1 d . . . . .
H6 H 0.870473 0.521561 0.338908 0.033 Uiso 1 1 calc R U . . .
C7 C 1.11819(12) 0.28536(9) 0.10215(9) 0.0407(3) Uani 1 1 d . . . . .
H7A H 1.072810 0.237816 0.114659 0.049 Uiso 1 1 calc R U . . .
H7B H 1.181574 0.268762 0.131736 0.049 Uiso 1 1 calc R U . . .
C8 C 1.14195(14) 0.29404(11) 0.00432(10) 0.0548(4) Uani 1 1 d . . . . .
H8A H 1.079127 0.314167 -0.023671 0.082 Uiso 1 1 calc R U . . .
H8B H 1.171695 0.234882 -0.018711 0.082 Uiso 1 1 calc R U . . .
H8C H 1.190154 0.338600 -0.006888 0.082 Uiso 1 1 calc R U . . .
C9 C 0.84720(10) 0.49887(8) 0.50138(8) 0.0319(3) Uani 1 1 d . . . . .
H9A H 0.786083 0.506831 0.467679 0.038 Uiso 1 1 calc R U . . .
H9B H 0.884925 0.552053 0.490614 0.038 Uiso 1 1 calc R U . . .
C10 C 0.81668(11) 0.49030(9) 0.59767(9) 0.0381(3) Uani 1 1 d . . . . .
H10A H 0.779373 0.437507 0.607400 0.057 Uiso 1 1 calc R U . . .
H10B H 0.773361 0.545456 0.616929 0.057 Uiso 1 1 calc R U . . .
H10C H 0.877793 0.482451 0.630229 0.057 Uiso 1 1 calc R U . . .
C11 C 1.05466(9) 0.25910(8) 0.44019(8) 0.0276(2) Uani 1 1 d . . . . .
H11A H 1.122890 0.228210 0.422234 0.033 Uiso 1 1 calc R U . . .
H11B H 1.060277 0.291785 0.494360 0.033 Uiso 1 1 calc R U . . .
C12 C 0.98096(9) 0.18653(8) 0.45757(8) 0.0266(2) Uani 1 1 d . . . . .
C13 C 0.98913(9) 0.10714(8) 0.40603(8) 0.0274(2) Uani 1 1 d . . . . .
C14 C 0.92099(9) 0.04096(8) 0.42300(8) 0.0291(3) Uani 1 1 d . . . . .
H14 H 0.927991 -0.012283 0.388899 0.035 Uiso 1 1 calc R U . . .
C15 C 0.84291(9) 0.05299(8) 0.48981(8) 0.0295(3) Uani 1 1 d . . . . .
C16 C 0.83365(9) 0.13299(8) 0.54010(8) 0.0307(3) Uani 1 1 d . . . . .
C17 C 0.90306(9) 0.19837(8) 0.52463(8) 0.0297(3) Uani 1 1 d . . . . .
H17 H 0.897091 0.250770 0.559801 0.036 Uiso 1 1 calc R U . . .
C18 C 1.07263(10) 0.02446(9) 0.28023(9) 0.0353(3) Uani 1 1 d . . . . .
H18A H 1.009223 0.028574 0.249661 0.042 Uiso 1 1 calc R U . . .
H18B H 1.081347 -0.034747 0.310928 0.042 Uiso 1 1 calc R U . . .
C19 C 1.16327(12) 0.03277(11) 0.21637(11) 0.0509(4) Uani 1 1 d . . . . .
H19A H 1.165865 -0.013599 0.171795 0.076 Uiso 1 1 calc R U . . .
H19B H 1.226004 0.023959 0.246753 0.076 Uiso 1 1 calc R U . . .
H19C H 1.156158 0.093306 0.189542 0.076 Uiso 1 1 calc R U . . .
C20 C 0.73092(11) 0.22749(10) 0.64860(10) 0.0434(3) Uani 1 1 d . . . . .
H20A H 0.717112 0.277426 0.606373 0.052 Uiso 1 1 calc R U . . .
H20B H 0.788813 0.240035 0.681596 0.052 Uiso 1 1 calc R U . . .
C21 C 0.63643(12) 0.22005(13) 0.70971(12) 0.0597(4) Uani 1 1 d . . . . .
H21A H 0.579487 0.208696 0.676129 0.090 Uiso 1 1 calc R U . . .
H21B H 0.618807 0.276961 0.741487 0.090 Uiso 1 1 calc R U . . .
H21C H 0.650779 0.169746 0.750442 0.090 Uiso 1 1 calc R U . . .
C22 C 0.76682(10) -0.01797(8) 0.50390(9) 0.0337(3) Uani 1 1 d . . . . .
H22A H 0.802469 -0.079832 0.493471 0.040 Uiso 1 1 calc R U . . .
H22B H 0.737644 -0.015354 0.564168 0.040 Uiso 1 1 calc R U . . .
C23 C 0.68078(10) 0.00201(8) 0.44149(8) 0.0329(3) Uani 1 1 d . . . . .
C24 C 0.68670(10) -0.04125(9) 0.36039(9) 0.0377(3) Uani 1 1 d . . . . .
C25 C 0.60888(11) -0.01891(9) 0.30234(9) 0.0393(3) Uani 1 1 d . . . . .
H25 H 0.613171 -0.049040 0.248585 0.047 Uiso 1 1 calc R U . . .
C26 C 0.52531(10) 0.04730(9) 0.32320(9) 0.0353(3) Uani 1 1 d . . . . .
C27 C 0.51994(9) 0.09144(9) 0.40426(9) 0.0339(3) Uani 1 1 d . . . . .
C28 C 0.59676(9) 0.06774(9) 0.46278(9) 0.0334(3) Uani 1 1 d . . . . .
H28 H 0.591586 0.096571 0.517216 0.040 Uiso 1 1 calc R U . . .
C29 C 0.80049(13) -0.13390(12) 0.25709(11) 0.0561(4) Uani 1 1 d . . . . .
H29A H 0.814934 -0.080056 0.221994 0.067 Uiso 1 1 calc R U . . .
H29B H 0.745061 -0.161308 0.231664 0.067 Uiso 1 1 calc R U . . .
C30 C 0.89565(15) -0.20304(13) 0.25784(14) 0.0702(5) Uani 1 1 d . . . . .
H30A H 0.916827 -0.222491 0.198805 0.105 Uiso 1 1 calc R U . . .
H30B H 0.880738 -0.255903 0.292926 0.105 Uiso 1 1 calc R U . . .
H30C H 0.950371 -0.175029 0.282260 0.105 Uiso 1 1 calc R U . . .
C31 C 0.43035(10) 0.20657(9) 0.50240(9) 0.0394(3) Uani 1 1 d . . . . .
H31A H 0.492277 0.236859 0.506535 0.047 Uiso 1 1 calc R U . . .
H31B H 0.424938 0.164236 0.551925 0.047 Uiso 1 1 calc R U . . .
C32 C 0.33630(12) 0.27752(12) 0.50342(12) 0.0562(4) Uani 1 1 d . . . . .
H32A H 0.340491 0.316713 0.452294 0.084 Uiso 1 1 calc R U . . .
H32B H 0.333133 0.314582 0.555367 0.084 Uiso 1 1 calc R U . . .
H32C H 0.275142 0.246646 0.503252 0.084 Uiso 1 1 calc R U . . .
C33 C 0.44200(11) 0.07271(10) 0.25873(9) 0.0395(3) Uani 1 1 d . . . . .
H33A H 0.436452 0.019359 0.222568 0.047 Uiso 1 1 calc R U . . .
H33B H 0.375769 0.088608 0.291207 0.047 Uiso 1 1 calc R U . . .
C34 C 0.46568(10) 0.15380(9) 0.19993(9) 0.0364(3) Uani 1 1 d . . . . .
C35 C 0.53189(11) 0.14023(9) 0.12381(9) 0.0375(3) Uani 1 1 d . . . . .
C36 C 0.55754(11) 0.21532(9) 0.07294(9) 0.0384(3) Uani 1 1 d . . . . .
H36 H 0.602124 0.205128 0.022886 0.046 Uiso 1 1 calc R U . . .
C37 C 0.51743(10) 0.30577(9) 0.09583(9) 0.0361(3) Uani 1 1 d . . . . .
C38 C 0.45042(10) 0.31922(9) 0.17022(9) 0.0365(3) Uani 1 1 d . . . . .
C39 C 0.42493(10) 0.24401(9) 0.22148(9) 0.0371(3) Uani 1 1 d . . . . .
H39 H 0.379722 0.254417 0.271121 0.045 Uiso 1 1 calc R U . . .
C40 C 0.63485(13) 0.03408(10) 0.02527(10) 0.0516(4) Uani 1 1 d . . . . .
H40A H 0.695610 0.066105 0.029016 0.062 Uiso 1 1 calc R U . . .
H40B H 0.598986 0.057548 -0.025769 0.062 Uiso 1 1 calc R U . . .
C41 C 0.66647(16) -0.06882(11) 0.01705(12) 0.0608(4) Uani 1 1 d . . . . .
H41A H 0.707681 -0.081304 -0.036985 0.091 Uiso 1 1 calc R U . . .
H41B H 0.605666 -0.100225 0.017204 0.091 Uiso 1 1 calc R U . . .
H41C H 0.706239 -0.090564 0.065686 0.091 Uiso 1 1 calc R U . . .
C42 C 0.30680(12) 0.43535(11) 0.17517(11) 0.0528(4) Uani 1 1 d . . . . .
H42A H 0.261013 0.402785 0.213971 0.063 Uiso 1 1 calc R U . . .
H42B H 0.297401 0.418848 0.115057 0.063 Uiso 1 1 calc R U . . .
C43 C 0.28115(16) 0.53737(12) 0.18678(12) 0.0680(5) Uani 1 1 d . . . . .
H43A H 0.319422 0.569288 0.142393 0.102 Uiso 1 1 calc R U . . .
H43B H 0.299252 0.554341 0.243868 0.102 Uiso 1 1 calc R U . . .
H43C H 0.208228 0.554284 0.181547 0.102 Uiso 1 1 calc R U . . .
C44 C 0.54856(10) 0.38718(9) 0.04114(9) 0.0384(3) Uani 1 1 d . . . . .
H44A H 0.491241 0.436601 0.043296 0.046 Uiso 1 1 calc R U . . .
H44B H 0.562364 0.368014 -0.019603 0.046 Uiso 1 1 calc R U . . .
C45 C 0.64381(10) 0.42428(8) 0.07255(8) 0.0334(3) Uani 1 1 d . . . . .
C46 C 0.74334(10) 0.38577(8) 0.04314(8) 0.0331(3) Uani 1 1 d . . . . .
C47 C 0.82984(10) 0.42038(8) 0.07267(8) 0.0322(3) Uani 1 1 d . . . . .
H47 H 0.895691 0.394550 0.052078 0.039 Uiso 1 1 calc R U . . .
C48 C 0.81971(9) 0.49282(8) 0.13235(8) 0.0287(3) Uani 1 1 d . . . . .
C49 C 0.72081(10) 0.53086(8) 0.16222(8) 0.0315(3) Uani 1 1 d . . . . .
C50 C 0.63414(10) 0.49660(8) 0.13176(9) 0.0345(3) Uani 1 1 d . . . . .
H50 H 0.568292 0.523040 0.151751 0.041 Uiso 1 1 calc R U . . .
C51 C 0.85000(12) 0.27429(10) -0.04726(10) 0.0465(3) Uani 1 1 d . . . . .
H51A H 0.889696 0.249166 0.001123 0.056 Uiso 1 1 calc R U . . .
H51B H 0.886858 0.320953 -0.077524 0.056 Uiso 1 1 calc R U . . .
C52 C 0.83530(16) 0.19835(14) -0.10951(13) 0.0703(5) Uani 1 1 d . . . . .
H52A H 0.798672 0.224530 -0.158389 0.105 Uiso 1 1 calc R U . . .
H52B H 0.796098 0.154119 -0.079438 0.105 Uiso 1 1 calc R U . . .
H52C H 0.901760 0.167909 -0.130459 0.105 Uiso 1 1 calc R U . . .
C53 C 0.62013(11) 0.66289(9) 0.23243(10) 0.0414(3) Uani 1 1 d . . . . .
H53A H 0.623067 0.703573 0.281848 0.050 Uiso 1 1 calc R U . . .
H53B H 0.562582 0.627051 0.245056 0.050 Uiso 1 1 calc R U . . .
C54 C 0.60072(11) 0.72109(10) 0.15093(10) 0.0442(3) Uani 1 1 d . . . . .
H54A H 0.587891 0.681867 0.103721 0.066 Uiso 1 1 calc R U . . .
H54B H 0.660405 0.752007 0.134712 0.066 Uiso 1 1 calc R U . . .
H54C H 0.541524 0.766433 0.162504 0.066 Uiso 1 1 calc R U . . .
C55 C 0.91659(9) 0.52422(8) 0.16670(8) 0.0294(3) Uani 1 1 d . . . . .
H55A H 0.969258 0.526051 0.118827 0.035 Uiso 1 1 calc R U . . .
H55B H 0.900530 0.586304 0.190412 0.035 Uiso 1 1 calc R U . . .
N1 N 0.80021(10) 0.18387(9) 0.22430(8) 0.0470(3) Uani 1 1 d . . . . .
C56 C 0.76604(13) 0.22281(11) 0.30789(10) 0.0494(4) Uani 1 1 d . . . . .
H56A H 0.825997 0.238420 0.336405 0.059 Uiso 1 1 calc R U . . .
H56B H 0.736003 0.175838 0.343762 0.059 Uiso 1 1 calc R U . . .
C57 C 0.68853(11) 0.30734(10) 0.30583(9) 0.0413(3) Uani 1 1 d . . . . .
H57A H 0.627585 0.292454 0.278328 0.050 Uiso 1 1 calc R U . . .
H57B H 0.717873 0.355221 0.270692 0.050 Uiso 1 1 calc R U . . .
C58 C 0.65730(10) 0.34360(9) 0.39725(9) 0.0385(3) Uani 1 1 d . . . . .
H58A H 0.718617 0.360079 0.423087 0.046 Uiso 1 1 calc R U . . .
H58B H 0.632371 0.293715 0.432596 0.046 Uiso 1 1 calc R U . . .
C59 C 0.57482(11) 0.42693(10) 0.40318(10) 0.0449(3) Uani 1 1 d . . . . .
H59A H 0.600731 0.478010 0.370291 0.054 Uiso 1 1 calc R U . . .
H59B H 0.514240 0.411621 0.375391 0.054 Uiso 1 1 calc R U . . .
C60 C 0.54214(10) 0.45888(10) 0.49613(10) 0.0422(3) Uani 1 1 d . . . . .
H60A H 0.602649 0.475198 0.523355 0.051 Uiso 1 1 calc R U . . .
H60B H 0.517909 0.407184 0.529232 0.051 Uiso 1 1 calc R U . . .
C61 C 0.82794(19) 0.15002(16) 0.15842(13) 0.0846(7) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0409(5) 0.0299(4) 0.0305(4) 0.0020(3) 0.0026(4) 0.0030(4)
O2 0.0353(5) 0.0283(4) 0.0300(4) -0.0008(3) -0.0004(3) -0.0009(3)
O3 0.0334(4) 0.0292(4) 0.0374(5) -0.0057(4) 0.0005(4) -0.0083(3)
O4 0.0384(5) 0.0367(5) 0.0446(5) -0.0001(4) 0.0078(4) -0.0087(4)
O5 0.0601(7) 0.0484(6) 0.0485(6) -0.0018(5) -0.0091(5) 0.0095(5)
O6 0.0331(5) 0.0459(5) 0.0457(5) 0.0051(4) -0.0106(4) -0.0039(4)
O7 0.0611(6) 0.0321(5) 0.0435(5) 0.0070(4) -0.0045(5) -0.0095(4)
O8 0.0449(5) 0.0339(5) 0.0594(6) 0.0030(4) -0.0124(5) -0.0065(4)
O9 0.0474(5) 0.0371(5) 0.0406(5) -0.0064(4) -0.0098(4) -0.0099(4)
O10 0.0368(5) 0.0364(5) 0.0479(5) -0.0101(4) -0.0065(4) 0.0023(4)
C1 0.0269(6) 0.0230(5) 0.0332(6) 0.0005(5) -0.0051(5) -0.0071(4)
C2 0.0291(6) 0.0268(6) 0.0298(6) -0.0008(5) -0.0020(5) -0.0063(5)
C3 0.0270(6) 0.0236(6) 0.0344(6) -0.0006(5) -0.0029(5) -0.0033(4)
C4 0.0248(5) 0.0240(6) 0.0314(6) 0.0001(5) -0.0058(4) -0.0077(4)
C5 0.0265(6) 0.0257(6) 0.0298(6) -0.0012(5) -0.0036(5) -0.0079(4)
C6 0.0262(6) 0.0230(6) 0.0346(6) -0.0025(5) -0.0047(5) -0.0042(4)
C7 0.0503(8) 0.0319(7) 0.0365(7) -0.0006(5) 0.0038(6) 0.0054(6)
C8 0.0719(11) 0.0480(9) 0.0376(8) 0.0010(6) 0.0100(7) 0.0137(8)
C9 0.0334(6) 0.0268(6) 0.0358(7) -0.0050(5) -0.0023(5) -0.0039(5)
C10 0.0416(7) 0.0366(7) 0.0366(7) -0.0064(5) -0.0010(6) -0.0064(6)
C11 0.0267(6) 0.0256(6) 0.0315(6) 0.0007(5) -0.0069(5) -0.0048(4)
C12 0.0269(6) 0.0245(6) 0.0295(6) 0.0042(5) -0.0092(5) -0.0043(4)
C13 0.0262(6) 0.0253(6) 0.0311(6) 0.0031(5) -0.0068(5) -0.0022(4)
C14 0.0312(6) 0.0220(6) 0.0352(6) 0.0025(5) -0.0098(5) -0.0031(5)
C15 0.0288(6) 0.0256(6) 0.0351(6) 0.0086(5) -0.0096(5) -0.0047(5)
C16 0.0291(6) 0.0305(6) 0.0328(6) 0.0057(5) -0.0036(5) -0.0038(5)
C17 0.0320(6) 0.0261(6) 0.0317(6) 0.0014(5) -0.0063(5) -0.0040(5)
C18 0.0381(7) 0.0287(6) 0.0398(7) -0.0064(5) -0.0057(5) -0.0049(5)
C19 0.0532(9) 0.0424(8) 0.0569(9) -0.0173(7) 0.0106(7) -0.0114(7)
C20 0.0407(7) 0.0414(8) 0.0474(8) -0.0045(6) 0.0038(6) -0.0053(6)
C21 0.0434(9) 0.0663(11) 0.0678(11) -0.0141(9) 0.0140(8) -0.0082(8)
C22 0.0341(6) 0.0280(6) 0.0406(7) 0.0092(5) -0.0083(5) -0.0084(5)
C23 0.0337(6) 0.0278(6) 0.0398(7) 0.0110(5) -0.0070(5) -0.0132(5)
C24 0.0403(7) 0.0302(6) 0.0437(7) 0.0071(5) -0.0069(6) -0.0078(5)
C25 0.0490(8) 0.0343(7) 0.0378(7) 0.0065(5) -0.0094(6) -0.0144(6)
C26 0.0368(7) 0.0334(7) 0.0391(7) 0.0126(5) -0.0094(5) -0.0162(5)
C27 0.0303(6) 0.0323(6) 0.0413(7) 0.0110(5) -0.0066(5) -0.0118(5)
C28 0.0328(6) 0.0324(6) 0.0376(7) 0.0079(5) -0.0062(5) -0.0130(5)
C29 0.0584(10) 0.0563(10) 0.0548(9) -0.0146(8) -0.0089(8) -0.0075(8)
C30 0.0687(12) 0.0617(11) 0.0792(13) -0.0282(10) -0.0062(10) 0.0009(9)
C31 0.0327(7) 0.0404(7) 0.0476(8) 0.0042(6) -0.0076(6) -0.0119(6)
C32 0.0401(8) 0.0594(10) 0.0691(11) -0.0063(8) -0.0132(7) 0.0003(7)
C33 0.0399(7) 0.0398(7) 0.0431(7) 0.0100(6) -0.0138(6) -0.0176(6)
C34 0.0370(7) 0.0368(7) 0.0394(7) 0.0088(6) -0.0154(5) -0.0143(5)
C35 0.0440(7) 0.0306(7) 0.0407(7) 0.0059(5) -0.0143(6) -0.0102(5)
C36 0.0428(7) 0.0373(7) 0.0374(7) 0.0076(6) -0.0099(6) -0.0107(6)
C37 0.0369(7) 0.0349(7) 0.0401(7) 0.0098(5) -0.0174(6) -0.0124(5)
C38 0.0342(7) 0.0330(7) 0.0453(7) 0.0052(6) -0.0156(6) -0.0094(5)
C39 0.0334(7) 0.0405(7) 0.0403(7) 0.0066(6) -0.0116(5) -0.0116(5)
C40 0.0651(10) 0.0414(8) 0.0472(9) 0.0075(7) -0.0015(7) -0.0050(7)
C41 0.0815(12) 0.0428(9) 0.0559(10) 0.0041(7) -0.0034(9) -0.0004(8)
C42 0.0428(8) 0.0552(9) 0.0581(10) 0.0050(7) -0.0009(7) 0.0019(7)
C43 0.0781(12) 0.0579(10) 0.0583(10) 0.0151(8) 0.0192(9) 0.0169(9)
C44 0.0405(7) 0.0350(7) 0.0432(7) 0.0126(6) -0.0175(6) -0.0117(6)
C45 0.0368(7) 0.0281(6) 0.0375(7) 0.0114(5) -0.0124(5) -0.0088(5)
C46 0.0431(7) 0.0268(6) 0.0312(6) 0.0037(5) -0.0100(5) -0.0074(5)
C47 0.0343(6) 0.0285(6) 0.0342(6) 0.0029(5) -0.0065(5) -0.0032(5)
C48 0.0331(6) 0.0231(6) 0.0309(6) 0.0061(5) -0.0071(5) -0.0048(5)
C49 0.0352(6) 0.0254(6) 0.0342(6) 0.0038(5) -0.0059(5) -0.0027(5)
C50 0.0317(6) 0.0293(6) 0.0427(7) 0.0079(5) -0.0074(5) -0.0030(5)
C51 0.0547(9) 0.0434(8) 0.0428(8) -0.0092(6) -0.0015(6) -0.0116(7)
C52 0.0806(13) 0.0693(12) 0.0641(11) -0.0309(9) 0.0112(9) -0.0262(10)
C53 0.0375(7) 0.0356(7) 0.0488(8) -0.0026(6) 0.0054(6) 0.0007(6)
C54 0.0436(8) 0.0333(7) 0.0538(9) 0.0022(6) 0.0028(6) -0.0011(6)
C55 0.0319(6) 0.0230(6) 0.0337(6) 0.0017(5) -0.0039(5) -0.0045(5)
N1 0.0505(7) 0.0445(7) 0.0439(7) -0.0003(6) -0.0056(6) 0.0049(6)
C56 0.0571(9) 0.0479(8) 0.0404(8) 0.0003(6) -0.0078(7) 0.0083(7)
C57 0.0408(7) 0.0399(7) 0.0426(8) 0.0023(6) -0.0103(6) 0.0009(6)
C58 0.0362(7) 0.0359(7) 0.0443(8) 0.0025(6) -0.0046(6) -0.0074(5)
C59 0.0394(7) 0.0443(8) 0.0506(8) -0.0026(6) -0.0081(6) -0.0006(6)
C60 0.0344(7) 0.0400(8) 0.0527(9) -0.0031(6) -0.0052(6) -0.0048(6)
C61 0.1046(17) 0.0842(14) 0.0545(12) -0.0066(10) -0.0037(11) 0.0310(13)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.3803(14) . ?
O1 C7 1.4272(15) . ?
O2 C5 1.3776(14) . ?
O2 C9 1.4287(14) . ?
O3 C13 1.3727(14) . ?
O3 C18 1.4286(14) . ?
O4 C16 1.3817(15) . ?
O4 C20 1.4116(16) . ?
O5 C24 1.3822(17) . ?
O5 C29 1.3962(19) . ?
O6 C27 1.3785(16) . ?
O6 C31 1.4227(17) . ?
O7 C35 1.3786(16) . ?
O7 C40 1.4254(18) . ?
O8 C38 1.3923(16) . ?
O8 C42 1.4204(18) . ?
O9 C46 1.3743(15) . ?
O9 C51 1.4232(18) . ?
O10 C49 1.3842(15) . ?
O10 C53 1.4297(16) . ?
C1 C2 1.3941(17) . ?
C1 C6 1.3903(17) . ?
C1 C55 1.5159(16) . ?
C2 C3 1.3943(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.3873(17) . ?
C4 C5 1.3970(16) . ?
C4 C11 1.5207(16) . ?
C5 C6 1.3913(17) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5091(19) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5022(18) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5172(15) . ?
C12 C13 1.3943(16) . ?
C12 C17 1.3889(17) . ?
C13 C14 1.3944(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.3879(17) . ?
C15 C16 1.3900(17) . ?
C15 C22 1.5165(16) . ?
C16 C17 1.3945(17) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.4944(19) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.507(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.5163(17) . ?
C23 C24 1.3886(19) . ?
C23 C28 1.3869(18) . ?
C24 C25 1.3950(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(2) . ?
C26 C27 1.3944(19) . ?
C26 C33 1.5208(17) . ?
C27 C28 1.3930(18) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.498(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.501(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.5169(18) . ?
C34 C35 1.401(2) . ?
C34 C39 1.3879(19) . ?
C35 C36 1.3882(18) . ?
C36 H36 0.9300 . ?
C36 C37 1.3937(19) . ?
C37 C38 1.385(2) . ?
C37 C44 1.5149(17) . ?
C38 C39 1.3921(18) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.505(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.489(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.5185(17) . ?
C45 C46 1.3962(19) . ?
C45 C50 1.3838(18) . ?
C46 C47 1.3910(17) . ?
C47 H47 0.9300 . ?
C47 C48 1.3895(17) . ?
C48 C49 1.3890(17) . ?
C48 C55 1.5192(16) . ?
C49 C50 1.3961(17) . ?
C50 H50 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.503(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.509(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
N1 C56 1.4239(19) . ?
N1 C61 1.142(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.4930(19) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.510(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.5171(19) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.515(2) . ?
C60 C60 1.521(3) 2_666 ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C7 117.94(9) . . ?
C5 O2 C9 117.63(9) . . ?
C13 O3 C18 118.21(9) . . ?
C16 O4 C20 118.13(10) . . ?
C24 O5 C29 119.47(12) . . ?
C27 O6 C31 118.03(10) . . ?
C35 O7 C40 117.28(10) . . ?
C38 O8 C42 114.07(11) . . ?
C46 O9 C51 117.47(10) . . ?
C49 O10 C53 117.83(10) . . ?
C2 C1 C55 121.41(11) . . ?
C6 C1 C2 118.44(11) . . ?
C6 C1 C55 120.02(10) . . ?
O1 C2 C1 116.30(10) . . ?
O1 C2 C3 123.39(11) . . ?
C1 C2 C3 120.31(11) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.25(11) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.45(10) . . ?
C3 C4 C11 120.38(10) . . ?
C5 C4 C11 121.16(10) . . ?
O2 C5 C4 116.27(10) . . ?
O2 C5 C6 123.44(10) . . ?
C6 C5 C4 120.29(11) . . ?
C1 C6 C5 121.26(11) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O1 C7 H7A 110.4 . . ?
O1 C7 H7B 110.4 . . ?
O1 C7 C8 106.73(11) . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 110.3 . . ?
O2 C9 H9B 110.3 . . ?
O2 C9 C10 107.01(10) . . ?
H9A C9 H9B 108.6 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.0 . . ?
C4 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C4 113.07(9) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C13 C12 C11 120.81(11) . . ?
C17 C12 C11 120.62(10) . . ?
C17 C12 C13 118.57(10) . . ?
O3 C13 C12 115.98(10) . . ?
O3 C13 C14 123.89(11) . . ?
C12 C13 C14 120.11(11) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.28(11) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 118.54(11) . . ?
C14 C15 C22 120.06(11) . . ?
C16 C15 C22 121.33(11) . . ?
O4 C16 C15 115.98(10) . . ?
O4 C16 C17 123.64(11) . . ?
C15 C16 C17 120.37(11) . . ?
C12 C17 C16 121.10(11) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
O3 C18 H18A 110.3 . . ?
O3 C18 H18B 110.3 . . ?
O3 C18 C19 107.18(10) . . ?
H18A C18 H18B 108.5 . . ?
C19 C18 H18A 110.3 . . ?
C19 C18 H18B 110.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 110.4 . . ?
O4 C20 H20B 110.4 . . ?
O4 C20 C21 106.84(12) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.4 . . ?
C21 C20 H20B 110.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.7 . . ?
C15 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 C15 109.70(10) . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C24 C23 C22 121.06(12) . . ?
C28 C23 C22 120.23(12) . . ?
C28 C23 C24 118.63(12) . . ?
O5 C24 C23 115.99(12) . . ?
O5 C24 C25 123.82(13) . . ?
C23 C24 C25 120.16(13) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.28(13) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 118.55(12) . . ?
C25 C26 C33 120.95(13) . . ?
C27 C26 C33 120.50(12) . . ?
O6 C27 C26 116.56(11) . . ?
O6 C27 C28 123.40(12) . . ?
C28 C27 C26 120.04(12) . . ?
C23 C28 C27 121.32(13) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
O5 C29 H29A 110.1 . . ?
O5 C29 H29B 110.1 . . ?
O5 C29 C30 108.22(14) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 H31A 110.2 . . ?
O6 C31 H31B 110.2 . . ?
O6 C31 C32 107.71(11) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.2 . . ?
C26 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C26 111.91(10) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C35 C34 C33 121.04(12) . . ?
C39 C34 C33 120.92(13) . . ?
C39 C34 C35 118.01(12) . . ?
O7 C35 C34 116.36(11) . . ?
O7 C35 C36 123.00(13) . . ?
C36 C35 C34 120.64(13) . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.92(13) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C44 120.31(13) . . ?
C38 C37 C36 118.53(12) . . ?
C38 C37 C44 121.15(12) . . ?
C37 C38 O8 119.25(11) . . ?
C37 C38 C39 120.61(13) . . ?
C39 C38 O8 120.10(13) . . ?
C34 C39 C38 121.27(13) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
O7 C40 H40A 110.1 . . ?
O7 C40 H40B 110.1 . . ?
O7 C40 C41 107.96(12) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.1 . . ?
C41 C40 H40B 110.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O8 C42 H42A 109.9 . . ?
O8 C42 H42B 109.9 . . ?
O8 C42 C43 109.00(14) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C44 H44A 109.0 . . ?
C37 C44 H44B 109.0 . . ?
C37 C44 C45 112.73(10) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C46 C45 C44 120.91(12) . . ?
C50 C45 C44 120.80(12) . . ?
C50 C45 C46 118.29(11) . . ?
O9 C46 C45 116.38(11) . . ?
O9 C46 C47 123.39(12) . . ?
C47 C46 C45 120.23(12) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.25(12) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C55 119.17(11) . . ?
C49 C48 C47 118.66(11) . . ?
C49 C48 C55 122.08(11) . . ?
O10 C49 C48 116.78(11) . . ?
O10 C49 C50 123.26(11) . . ?
C48 C49 C50 119.95(11) . . ?
C45 C50 C49 121.61(12) . . ?
C45 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
O9 C51 H51A 110.3 . . ?
O9 C51 H51B 110.3 . . ?
O9 C51 C52 106.96(13) . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C53 H53A 109.1 . . ?
O10 C53 H53B 109.1 . . ?
O10 C53 C54 112.64(11) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 C55 C48 110.20(9) . . ?
C1 C55 H55A 109.6 . . ?
C1 C55 H55B 109.6 . . ?
C48 C55 H55A 109.6 . . ?
C48 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C61 N1 C56 177.92(17) . . ?
N1 C56 H56A 108.5 . . ?
N1 C56 H56B 108.5 . . ?
N1 C56 C57 115.28(12) . . ?
H56A C56 H56B 107.5 . . ?
C57 C56 H56A 108.5 . . ?
C57 C56 H56B 108.5 . . ?
C56 C57 H57A 109.4 . . ?
C56 C57 H57B 109.3 . . ?
C56 C57 C58 111.39(11) . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 H57A 109.4 . . ?
C58 C57 H57B 109.3 . . ?
C57 C58 H58A 108.3 . . ?
C57 C58 H58B 108.3 . . ?
C57 C58 C59 115.80(12) . . ?
H58A C58 H58B 107.4 . . ?
C59 C58 H58A 108.3 . . ?
C59 C58 H58B 108.3 . . ?
C58 C59 H59A 108.7 . . ?
C58 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 C58 114.34(12) . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C59 C60 C60 115.31(16) . 2_666 ?
C59 C60 H60A 108.4 . . ?
C59 C60 H60B 108.4 . . ?
C60 C60 H60A 108.4 2_666 . ?
C60 C60 H60B 108.4 2_666 . ?
H60A C60 H60B 107.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 178.88(10) . . . . ?
O2 C5 C6 C1 -179.85(10) . . . . ?
O3 C13 C14 C15 179.86(10) . . . . ?
O4 C16 C17 C12 -179.17(11) . . . . ?
O5 C24 C25 C26 179.00(12) . . . . ?
O6 C27 C28 C23 -179.12(11) . . . . ?
O7 C35 C36 C37 178.80(12) . . . . ?
O8 C38 C39 C34 -177.69(11) . . . . ?
O9 C46 C47 C48 -179.65(11) . . . . ?
O10 C49 C50 C45 -177.86(11) . . . . ?
C1 C2 C3 C4 0.08(17) . . . . ?
C2 O1 C7 C8 173.72(11) . . . . ?
C2 C1 C6 C5 -0.80(17) . . . . ?
C2 C1 C55 C48 90.43(13) . . . . ?
C2 C3 C4 C5 -0.44(16) . . . . ?
C2 C3 C4 C11 179.93(10) . . . . ?
C3 C4 C5 O2 -179.55(9) . . . . ?
C3 C4 C5 C6 0.18(16) . . . . ?
C3 C4 C11 C12 -96.55(13) . . . . ?
C4 C5 C6 C1 0.45(17) . . . . ?
C4 C11 C12 C13 84.92(13) . . . . ?
C4 C11 C12 C17 -94.32(13) . . . . ?
C5 O2 C9 C10 179.37(9) . . . . ?
C5 C4 C11 C12 83.83(13) . . . . ?
C6 C1 C2 O1 -178.35(9) . . . . ?
C6 C1 C2 C3 0.53(17) . . . . ?
C6 C1 C55 C48 -85.30(13) . . . . ?
C7 O1 C2 C1 -162.36(11) . . . . ?
C7 O1 C2 C3 18.79(17) . . . . ?
C9 O2 C5 C4 172.86(9) . . . . ?
C9 O2 C5 C6 -6.86(16) . . . . ?
C11 C4 C5 O2 0.07(15) . . . . ?
C11 C4 C5 C6 179.80(10) . . . . ?
C11 C12 C13 O3 1.06(15) . . . . ?
C11 C12 C13 C14 179.82(10) . . . . ?
C11 C12 C17 C16 178.75(10) . . . . ?
C12 C13 C14 C15 1.20(17) . . . . ?
C13 O3 C18 C19 178.96(11) . . . . ?
C13 C12 C17 C16 -0.51(17) . . . . ?
C13 C14 C15 C16 -0.01(17) . . . . ?
C13 C14 C15 C22 177.09(10) . . . . ?
C14 C15 C16 O4 179.39(10) . . . . ?
C14 C15 C16 C17 -1.43(17) . . . . ?
C14 C15 C22 C23 -83.20(14) . . . . ?
C15 C16 C17 C12 1.71(18) . . . . ?
C15 C22 C23 C24 93.53(14) . . . . ?
C15 C22 C23 C28 -83.21(14) . . . . ?
C16 O4 C20 C21 175.33(12) . . . . ?
C16 C15 C22 C23 93.81(14) . . . . ?
C17 C12 C13 O3 -179.69(10) . . . . ?
C17 C12 C13 C14 -0.93(16) . . . . ?
C18 O3 C13 C12 -173.13(10) . . . . ?
C18 O3 C13 C14 8.16(16) . . . . ?
C20 O4 C16 C15 -170.22(11) . . . . ?
C20 O4 C16 C17 10.63(18) . . . . ?
C22 C15 C16 O4 2.33(16) . . . . ?
C22 C15 C16 C17 -178.49(11) . . . . ?
C22 C23 C24 O5 4.61(17) . . . . ?
C22 C23 C24 C25 -177.21(11) . . . . ?
C22 C23 C28 C27 176.02(11) . . . . ?
C23 C24 C25 C26 0.97(19) . . . . ?
C24 O5 C29 C30 177.65(13) . . . . ?
C24 C23 C28 C27 -0.79(18) . . . . ?
C24 C25 C26 C27 -0.29(19) . . . . ?
C24 C25 C26 C33 178.69(11) . . . . ?
C25 C26 C27 O6 179.65(10) . . . . ?
C25 C26 C27 C28 -0.91(18) . . . . ?
C25 C26 C33 C34 -91.76(15) . . . . ?
C26 C27 C28 C23 1.48(18) . . . . ?
C26 C33 C34 C35 83.56(15) . . . . ?
C26 C33 C34 C39 -94.40(15) . . . . ?
C27 O6 C31 C32 176.37(11) . . . . ?
C27 C26 C33 C34 87.20(15) . . . . ?
C28 C23 C24 O5 -178.60(11) . . . . ?
C28 C23 C24 C25 -0.42(18) . . . . ?
C29 O5 C24 C23 -160.77(13) . . . . ?
C29 O5 C24 C25 21.1(2) . . . . ?
C31 O6 C27 C26 -177.17(10) . . . . ?
C31 O6 C27 C28 3.41(17) . . . . ?
C33 C26 C27 O6 0.66(17) . . . . ?
C33 C26 C27 C28 -179.90(11) . . . . ?
C33 C34 C35 O7 4.06(18) . . . . ?
C33 C34 C35 C36 -176.51(12) . . . . ?
C33 C34 C39 C38 176.75(11) . . . . ?
C34 C35 C36 C37 -0.60(19) . . . . ?
C35 O7 C40 C41 178.62(12) . . . . ?
C35 C34 C39 C38 -1.26(18) . . . . ?
C35 C36 C37 C38 -0.58(19) . . . . ?
C35 C36 C37 C44 178.24(11) . . . . ?
C36 C37 C38 O8 178.64(11) . . . . ?
C36 C37 C38 C39 0.83(18) . . . . ?
C36 C37 C44 C45 -90.01(15) . . . . ?
C37 C38 C39 C34 0.11(19) . . . . ?
C37 C44 C45 C46 86.28(15) . . . . ?
C37 C44 C45 C50 -93.10(15) . . . . ?
C38 O8 C42 C43 -168.06(13) . . . . ?
C38 C37 C44 C45 88.78(15) . . . . ?
C39 C34 C35 O7 -177.93(11) . . . . ?
C39 C34 C35 C36 1.50(19) . . . . ?
C40 O7 C35 C34 179.43(12) . . . . ?
C40 O7 C35 C36 0.01(19) . . . . ?
C42 O8 C38 C37 103.86(14) . . . . ?
C42 O8 C38 C39 -78.31(15) . . . . ?
C44 C37 C38 O8 -0.17(17) . . . . ?
C44 C37 C38 C39 -177.98(11) . . . . ?
C44 C45 C46 O9 0.46(17) . . . . ?
C44 C45 C46 C47 -179.86(11) . . . . ?
C44 C45 C50 C49 179.19(11) . . . . ?
C45 C46 C47 C48 0.69(18) . . . . ?
C46 O9 C51 C52 -179.93(12) . . . . ?
C46 C45 C50 C49 -0.21(18) . . . . ?
C46 C47 C48 C49 -0.23(18) . . . . ?
C46 C47 C48 C55 176.37(11) . . . . ?
C47 C48 C49 O10 178.18(10) . . . . ?
C47 C48 C49 C50 -0.43(17) . . . . ?
C47 C48 C55 C1 -78.75(13) . . . . ?
C48 C49 C50 C45 0.66(18) . . . . ?
C49 O10 C53 C54 -65.38(15) . . . . ?
C49 C48 C55 C1 97.73(13) . . . . ?
C50 C45 C46 O9 179.86(10) . . . . ?
C50 C45 C46 C47 -0.46(18) . . . . ?
C51 O9 C46 C45 179.23(11) . . . . ?
C51 O9 C46 C47 -0.44(18) . . . . ?
C53 O10 C49 C48 158.30(11) . . . . ?
C53 O10 C49 C50 -23.14(17) . . . . ?
C55 C1 C2 O1 5.85(16) . . . . ?
C55 C1 C2 C3 -175.26(10) . . . . ?
C55 C1 C6 C5 175.06(10) . . . . ?
C55 C48 C49 O10 1.68(17) . . . . ?
C55 C48 C49 C50 -176.93(11) . . . . ?
N1 C56 C57 C58 -179.86(13) . . . . ?
C56 C57 C58 C59 -177.22(12) . . . . ?
C57 C58 C59 C60 177.53(12) . . . . ?
C58 C59 C60 C60 -178.78(14) . . . 2_666 ?
_smtbx_masks_special_details ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 94.2 19.1 '2 H2O'
2 -0.075 0.344 0.721 15.6 0.7 ?
3 0.075 0.656 0.279 15.6 0.7 ?
_smtbx_masks_void_probe_radius 1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_file
;
TITL etp5a-c10dinc-dcm-meoh-150k_a.res in P-1
etp5a-c10dinc-dcm-meoh-150k.res
created by SHELXL-2018/3 at 15:06:01 on 04-Mar-2021
REM Old TITL etp5a-c10dinc-dcm-meoh-150k_a.res in P-1
REM SHELXT solution in P-1
REM R1 0.168, Rweak 0.006, Alpha 0.035, Orientation as input
REM Formula found by SHELXT: C122 N5 O18
CELL 1.54184 13.0231 14.5127 15.2425 89.096 86.187 83.07
ZERR 1 0.0001 0.0001 0.0001 0.001 0.001 0.001
LATT 1
SFAC C H N O
UNIT 122 164 2 22
L.S. 10 0 0
PLAN 15
SIZE 0.128 0.25 0.33
CONF
BOND $H
list 4
MORE -1
ABIN
fmap 2 53
acta
REM
REM
REM
WGHT 0.057400 0.518400
FVAR 0.39408
O1 4 1.068610 0.373652 0.131356 11.00000 0.04089 0.02989 =
0.03049 0.00196 0.00261 0.00303
O2 4 0.911316 0.415262 0.476499 11.00000 0.03530 0.02831 =
0.02997 -0.00084 -0.00042 -0.00093
O3 4 1.067843 0.098960 0.341081 11.00000 0.03342 0.02923 =
0.03742 -0.00574 0.00053 -0.00829
O4 4 0.753960 0.141637 0.605050 11.00000 0.03839 0.03673 =
0.04464 -0.00013 0.00783 -0.00869
O5 4 0.770930 -0.107576 0.343688 11.00000 0.06005 0.04843 =
0.04855 -0.00179 -0.00909 0.00953
O6 4 0.435799 0.157157 0.422030 11.00000 0.03313 0.04594 =
0.04567 0.00513 -0.01061 -0.00389
O7 4 0.568121 0.049513 0.102944 11.00000 0.06114 0.03208 =
0.04348 0.00699 -0.00455 -0.00954
O8 4 0.411395 0.409248 0.195058 11.00000 0.04493 0.03393 =
0.05940 0.00296 -0.01241 -0.00646
O9 4 0.749407 0.313983 -0.015433 11.00000 0.04741 0.03713 =
0.04061 -0.00645 -0.00983 -0.00985
O10 4 0.714278 0.601027 0.223524 11.00000 0.03683 0.03638 =
0.04793 -0.01011 -0.00646 0.00233
C1 1 0.957481 0.458169 0.237806 11.00000 0.02686 0.02302 =
0.03322 0.00049 -0.00511 -0.00708
C2 1 1.029658 0.381215 0.217733 11.00000 0.02908 0.02685 =
0.02981 -0.00079 -0.00196 -0.00634
C3 1 1.060336 0.317757 0.283371 11.00000 0.02702 0.02365 =
0.03441 -0.00058 -0.00292 -0.00332
AFIX 43
H3 2 1.108616 0.266781 0.269046 11.00000 -1.20000
AFIX 0
C4 1 1.020205 0.329220 0.369641 11.00000 0.02479 0.02398 =
0.03145 0.00014 -0.00581 -0.00768
C5 1 0.948323 0.406610 0.389866 11.00000 0.02649 0.02571 =
0.02981 -0.00122 -0.00362 -0.00786
C6 1 0.918025 0.470125 0.324428 11.00000 0.02619 0.02300 =
0.03460 -0.00254 -0.00475 -0.00416
AFIX 43
H6 2 0.870473 0.521561 0.338908 11.00000 -1.20000
AFIX 0
C7 1 1.118186 0.285361 0.102154 11.00000 0.05029 0.03191 =
0.03652 -0.00056 0.00381 0.00543
AFIX 23
H7A 2 1.072810 0.237816 0.114659 11.00000 -1.20000
H7B 2 1.181574 0.268762 0.131736 11.00000 -1.20000
AFIX 0
C8 1 1.141952 0.294042 0.004322 11.00000 0.07188 0.04796 =
0.03764 0.00102 0.00997 0.01370
AFIX 137
H8A 2 1.079127 0.314167 -0.023671 11.00000 -1.50000
H8B 2 1.171695 0.234882 -0.018711 11.00000 -1.50000
H8C 2 1.190154 0.338600 -0.006888 11.00000 -1.50000
AFIX 0
C9 1 0.847197 0.498867 0.501375 11.00000 0.03337 0.02680 =
0.03580 -0.00495 -0.00227 -0.00389
AFIX 23
H9A 2 0.786083 0.506831 0.467679 11.00000 -1.20000
H9B 2 0.884925 0.552053 0.490614 11.00000 -1.20000
AFIX 0
C10 1 0.816677 0.490297 0.597672 11.00000 0.04156 0.03659 =
0.03663 -0.00641 -0.00097 -0.00639
AFIX 137
H10A 2 0.779373 0.437507 0.607400 11.00000 -1.50000
H10B 2 0.773361 0.545456 0.616929 11.00000 -1.50000
H10C 2 0.877793 0.482451 0.630229 11.00000 -1.50000
AFIX 0
C11 1 1.054657 0.259103 0.440188 11.00000 0.02675 0.02559 =
0.03153 0.00069 -0.00694 -0.00482
AFIX 23
H11A 2 1.122890 0.228210 0.422234 11.00000 -1.20000
H11B 2 1.060277 0.291785 0.494360 11.00000 -1.20000
AFIX 0
C12 1 0.980962 0.186530 0.457574 11.00000 0.02688 0.02447 =
0.02954 0.00423 -0.00918 -0.00432
C13 1 0.989132 0.107137 0.406028 11.00000 0.02624 0.02530 =
0.03106 0.00312 -0.00684 -0.00216
C14 1 0.920987 0.040956 0.423004 11.00000 0.03120 0.02198 =
0.03518 0.00248 -0.00977 -0.00307
AFIX 43
H14 2 0.927991 -0.012283 0.388899 11.00000 -1.20000
AFIX 0
C15 1 0.842911 0.052987 0.489809 11.00000 0.02879 0.02561 =
0.03505 0.00858 -0.00963 -0.00468
C16 1 0.833654 0.132986 0.540096 11.00000 0.02905 0.03045 =
0.03280 0.00569 -0.00360 -0.00384
C17 1 0.903063 0.198366 0.524629 11.00000 0.03198 0.02614 =
0.03171 0.00140 -0.00629 -0.00403
AFIX 43
H17 2 0.897091 0.250770 0.559801 11.00000 -1.20000
AFIX 0
C18 1 1.072629 0.024456 0.280229 11.00000 0.03815 0.02873 =
0.03977 -0.00636 -0.00574 -0.00490
AFIX 23
H18A 2 1.009223 0.028574 0.249661 11.00000 -1.20000
H18B 2 1.081347 -0.034747 0.310928 11.00000 -1.20000
AFIX 0
C19 1 1.163267 0.032774 0.216371 11.00000 0.05317 0.04244 =
0.05695 -0.01733 0.01062 -0.01136
AFIX 137
H19A 2 1.165865 -0.013599 0.171795 11.00000 -1.50000
H19B 2 1.226004 0.023959 0.246753 11.00000 -1.50000
H19C 2 1.156158 0.093306 0.189542 11.00000 -1.50000
AFIX 0
C20 1 0.730925 0.227494 0.648596 11.00000 0.04073 0.04139 =
0.04741 -0.00455 0.00384 -0.00530
AFIX 23
H20A 2 0.717112 0.277426 0.606373 11.00000 -1.20000
H20B 2 0.788813 0.240035 0.681596 11.00000 -1.20000
AFIX 0
C21 1 0.636427 0.220049 0.709707 11.00000 0.04336 0.06631 =
0.06778 -0.01414 0.01404 -0.00815
AFIX 137
H21A 2 0.579487 0.208696 0.676129 11.00000 -1.50000
H21B 2 0.618807 0.276961 0.741487 11.00000 -1.50000
H21C 2 0.650779 0.169746 0.750442 11.00000 -1.50000
AFIX 0
C22 1 0.766816 -0.017972 0.503898 11.00000 0.03412 0.02796 =
0.04062 0.00919 -0.00826 -0.00837
AFIX 23
H22A 2 0.802469 -0.079832 0.493471 11.00000 -1.20000
H22B 2 0.737644 -0.015354 0.564168 11.00000 -1.20000
AFIX 0
C23 1 0.680783 0.002006 0.441486 11.00000 0.03370 0.02781 =
0.03983 0.01096 -0.00699 -0.01320
C24 1 0.686695 -0.041250 0.360390 11.00000 0.04025 0.03024 =
0.04374 0.00711 -0.00686 -0.00779
C25 1 0.608878 -0.018910 0.302337 11.00000 0.04895 0.03431 =
0.03777 0.00647 -0.00944 -0.01444
AFIX 43
H25 2 0.613171 -0.049040 0.248585 11.00000 -1.20000
AFIX 0
C26 1 0.525313 0.047298 0.323202 11.00000 0.03681 0.03335 =
0.03912 0.01263 -0.00938 -0.01616
C27 1 0.519944 0.091437 0.404260 11.00000 0.03034 0.03231 =
0.04125 0.01103 -0.00656 -0.01178
C28 1 0.596755 0.067737 0.462778 11.00000 0.03277 0.03235 =
0.03763 0.00793 -0.00624 -0.01300
AFIX 43
H28 2 0.591586 0.096571 0.517216 11.00000 -1.20000
AFIX 0
C29 1 0.800491 -0.133895 0.257087 11.00000 0.05843 0.05631 =
0.05483 -0.01459 -0.00886 -0.00753
AFIX 23
H29A 2 0.814934 -0.080056 0.221994 11.00000 -1.20000
H29B 2 0.745061 -0.161308 0.231664 11.00000 -1.20000
AFIX 0
C30 1 0.895652 -0.203038 0.257837 11.00000 0.06873 0.06170 =
0.07924 -0.02815 -0.00622 0.00088
AFIX 137
H30A 2 0.916827 -0.222491 0.198805 11.00000 -1.50000
H30B 2 0.880738 -0.255903 0.292926 11.00000 -1.50000
H30C 2 0.950371 -0.175029 0.282260 11.00000 -1.50000
AFIX 0
C31 1 0.430346 0.206568 0.502404 11.00000 0.03268 0.04036 =
0.04757 0.00415 -0.00758 -0.01187
AFIX 23
H31A 2 0.492277 0.236859 0.506535 11.00000 -1.20000
H31B 2 0.424938 0.164236 0.551925 11.00000 -1.20000
AFIX 0
C32 1 0.336299 0.277524 0.503421 11.00000 0.04014 0.05940 =
0.06907 -0.00628 -0.01318 0.00027
AFIX 137
H32A 2 0.340491 0.316713 0.452294 11.00000 -1.50000
H32B 2 0.333133 0.314582 0.555367 11.00000 -1.50000
H32C 2 0.275142 0.246646 0.503252 11.00000 -1.50000
AFIX 0
C33 1 0.441996 0.072712 0.258734 11.00000 0.03993 0.03975 =
0.04311 0.01001 -0.01381 -0.01764
AFIX 23
H33A 2 0.436452 0.019359 0.222568 11.00000 -1.20000
H33B 2 0.375769 0.088608 0.291207 11.00000 -1.20000
AFIX 0
C34 1 0.465683 0.153798 0.199926 11.00000 0.03698 0.03683 =
0.03937 0.00884 -0.01536 -0.01426
C35 1 0.531885 0.140233 0.123805 11.00000 0.04400 0.03058 =
0.04068 0.00594 -0.01427 -0.01023
C36 1 0.557544 0.215320 0.072938 11.00000 0.04276 0.03731 =
0.03740 0.00761 -0.00988 -0.01067
AFIX 43
H36 2 0.602124 0.205128 0.022886 11.00000 -1.20000
AFIX 0
C37 1 0.517427 0.305766 0.095832 11.00000 0.03695 0.03486 =
0.04007 0.00975 -0.01742 -0.01237
C38 1 0.450420 0.319217 0.170220 11.00000 0.03417 0.03301 =
0.04534 0.00522 -0.01557 -0.00939
C39 1 0.424930 0.244011 0.221478 11.00000 0.03341 0.04047 =
0.04027 0.00660 -0.01164 -0.01156
AFIX 43
H39 2 0.379722 0.254417 0.271121 11.00000 -1.20000
AFIX 0
C40 1 0.634852 0.034083 0.025268 11.00000 0.06510 0.04145 =
0.04723 0.00754 -0.00149 -0.00499
AFIX 23
H40A 2 0.695610 0.066105 0.029016 11.00000 -1.20000
H40B 2 0.598986 0.057548 -0.025769 11.00000 -1.20000
AFIX 0
C41 1 0.666474 -0.068823 0.017049 11.00000 0.08155 0.04275 =
0.05595 0.00411 -0.00342 -0.00041
AFIX 137
H41A 2 0.707681 -0.081304 -0.036985 11.00000 -1.50000
H41B 2 0.605666 -0.100225 0.017204 11.00000 -1.50000
H41C 2 0.706239 -0.090564 0.065686 11.00000 -1.50000
AFIX 0
C42 1 0.306798 0.435350 0.175174 11.00000 0.04275 0.05517 =
0.05805 0.00498 -0.00091 0.00194
AFIX 23
H42A 2 0.261013 0.402785 0.213971 11.00000 -1.20000
H42B 2 0.297401 0.418848 0.115057 11.00000 -1.20000
AFIX 0
C43 1 0.281148 0.537374 0.186776 11.00000 0.07815 0.05787 =
0.05828 0.01510 0.01918 0.01691
AFIX 137
H43A 2 0.319422 0.569288 0.142393 11.00000 -1.50000
H43B 2 0.299252 0.554341 0.243868 11.00000 -1.50000
H43C 2 0.208228 0.554284 0.181547 11.00000 -1.50000
AFIX 0
C44 1 0.548559 0.387184 0.041141 11.00000 0.04046 0.03495 =
0.04319 0.01264 -0.01748 -0.01173
AFIX 23
H44A 2 0.491241 0.436601 0.043296 11.00000 -1.20000
H44B 2 0.562364 0.368014 -0.019603 11.00000 -1.20000
AFIX 0
C45 1 0.643807 0.424277 0.072553 11.00000 0.03682 0.02805 =
0.03752 0.01142 -0.01241 -0.00878
C46 1 0.743344 0.385767 0.043141 11.00000 0.04308 0.02677 =
0.03121 0.00370 -0.01001 -0.00739
C47 1 0.829836 0.420380 0.072669 11.00000 0.03426 0.02845 =
0.03416 0.00294 -0.00650 -0.00316
AFIX 43
H47 2 0.895691 0.394550 0.052078 11.00000 -1.20000
AFIX 0
C48 1 0.819711 0.492816 0.132348 11.00000 0.03312 0.02307 =
0.03088 0.00605 -0.00706 -0.00480
C49 1 0.720810 0.530857 0.162221 11.00000 0.03517 0.02543 =
0.03418 0.00381 -0.00592 -0.00273
C50 1 0.634137 0.496604 0.131762 11.00000 0.03171 0.02932 =
0.04266 0.00791 -0.00741 -0.00298
AFIX 43
H50 2 0.568292 0.523040 0.151751 11.00000 -1.20000
AFIX 0
C51 1 0.849998 0.274292 -0.047262 11.00000 0.05466 0.04337 =
0.04281 -0.00922 -0.00146 -0.01159
AFIX 23
H51A 2 0.889696 0.249166 0.001123 11.00000 -1.20000
H51B 2 0.886858 0.320953 -0.077524 11.00000 -1.20000
AFIX 0
C52 1 0.835305 0.198352 -0.109510 11.00000 0.08062 0.06930 =
0.06411 -0.03093 0.01122 -0.02624
AFIX 137
H52A 2 0.798672 0.224530 -0.158389 11.00000 -1.50000
H52B 2 0.796098 0.154119 -0.079438 11.00000 -1.50000
H52C 2 0.901760 0.167909 -0.130459 11.00000 -1.50000
AFIX 0
C53 1 0.620127 0.662889 0.232425 11.00000 0.03751 0.03559 =
0.04880 -0.00265 0.00538 0.00074
AFIX 23
H53A 2 0.623067 0.703573 0.281848 11.00000 -1.20000
H53B 2 0.562582 0.627051 0.245056 11.00000 -1.20000
AFIX 0
C54 1 0.600721 0.721094 0.150926 11.00000 0.04361 0.03333 =
0.05381 0.00216 0.00280 -0.00112
AFIX 137
H54A 2 0.587891 0.681867 0.103721 11.00000 -1.50000
H54B 2 0.660405 0.752007 0.134712 11.00000 -1.50000
H54C 2 0.541524 0.766433 0.162504 11.00000 -1.50000
AFIX 0
C55 1 0.916591 0.524220 0.166703 11.00000 0.03190 0.02298 =
0.03367 0.00166 -0.00385 -0.00447
AFIX 23
H55A 2 0.969258 0.526051 0.118827 11.00000 -1.20000
H55B 2 0.900530 0.586304 0.190412 11.00000 -1.20000
AFIX 0
N1 3 0.800206 0.183866 0.224297 11.00000 0.05051 0.04446 =
0.04391 -0.00030 -0.00556 0.00487
C56 1 0.766038 0.222812 0.307888 11.00000 0.05712 0.04788 =
0.04036 0.00035 -0.00776 0.00828
AFIX 23
H56A 2 0.825997 0.238420 0.336405 11.00000 -1.20000
H56B 2 0.736003 0.175838 0.343762 11.00000 -1.20000
AFIX 0
C57 1 0.688530 0.307342 0.305834 11.00000 0.04081 0.03987 =
0.04260 0.00228 -0.01026 0.00095
AFIX 23
H57A 2 0.627585 0.292454 0.278328 11.00000 -1.20000
H57B 2 0.717873 0.355221 0.270692 11.00000 -1.20000
AFIX 0
C58 1 0.657298 0.343598 0.397250 11.00000 0.03620 0.03588 =
0.04430 0.00249 -0.00461 -0.00735
AFIX 23
H58A 2 0.718617 0.360079 0.423087 11.00000 -1.20000
H58B 2 0.632371 0.293715 0.432596 11.00000 -1.20000
AFIX 0
C59 1 0.574817 0.426932 0.403184 11.00000 0.03935 0.04427 =
0.05062 -0.00264 -0.00808 -0.00057
AFIX 23
H59A 2 0.600731 0.478010 0.370291 11.00000 -1.20000
H59B 2 0.514240 0.411621 0.375391 11.00000 -1.20000
AFIX 0
C60 1 0.542139 0.458876 0.496132 11.00000 0.03439 0.03998 =
0.05268 -0.00312 -0.00518 -0.00483
AFIX 23
H60A 2 0.602649 0.475198 0.523355 11.00000 -1.20000
H60B 2 0.517909 0.407184 0.529232 11.00000 -1.20000
AFIX 0
C61 1 0.827936 0.150021 0.158425 11.00000 0.10459 0.08418 =
0.05454 -0.00661 -0.00368 0.03102
HKLF 4
REM etp5a-c10dinc-dcm-meoh-150k_a.res in P-1
REM wR2 = 0.1150, GooF = S = 1.051, Restrained GooF = 1.051 for all data
REM R1 = 0.0413 for 9031 Fo > 4sig(Fo) and 0.0467 for all 10461 data
REM 659 parameters refined using 0 restraints
END
WGHT 0.0574 0.5182
REM Highest difference peak 0.199, deepest hole -0.220, 1-sigma level 0.036
Q1 1 0.7328 -0.1409 0.3189 11.00000 0.05 0.20
Q2 1 1.0350 0.2977 0.3993 11.00000 0.05 0.19
Q3 1 0.8023 0.1917 0.3616 11.00000 0.05 0.17
Q4 1 0.4556 0.1167 0.2231 11.00000 0.05 0.16
Q5 1 0.6551 0.3410 0.2504 11.00000 0.05 0.16
Q6 1 0.4211 0.4095 0.1386 11.00000 0.05 0.15
Q7 1 0.6857 0.4232 0.0397 11.00000 0.05 0.14
Q8 1 0.8401 0.1784 0.5036 11.00000 0.05 0.14
Q9 1 0.8181 0.1325 -0.0515 11.00000 0.05 0.14
Q10 1 1.0067 0.2216 0.4433 11.00000 0.05 0.14
Q11 1 0.5425 0.5181 0.1756 11.00000 0.05 0.14
Q12 1 1.2120 0.0834 0.2208 11.00000 0.05 0.14
Q13 1 0.9389 0.0837 0.3983 11.00000 0.05 0.13
Q14 1 0.6658 0.7028 0.2831 11.00000 0.05 0.13
Q15 1 0.8562 0.0635 0.4418 11.00000 0.05 0.13
;
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1 2 6 1.9357 -0.0047
1 2 7 0.9753 -0.0014
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1 3 1 9.3588 0.0266
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1 3 12 0.7887 -0.0021
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1 3 14 0.6445 -0.0002
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1 4 2 6.6268 0.0065
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1 6 4 2.9872 -0.0032
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2 -6 5 0.8060 0.0021
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2 -5 3 2.7606 0.0035
2 -5 4 2.0209 0.0070
2 -5 5 1.2848 -0.0010
2 -5 6 0.8456 0.0005
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2 -5 17 -0.0100 -0.0011
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2 -4 5 1.8681 0.0079
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2 -3 0 8.7418 -0.0033
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2 -3 2 7.3589 0.0001
2 -3 3 5.7877 0.0129
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2 -3 5 2.5791 -0.0034
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2 -3 16 0.1900 -0.0032
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2 -3 18 -0.0785 0.0023
2 -2 0 10.7434 0.0047
2 -2 1 11.0742 0.0142
2 -2 2 9.5537 0.0016
2 -2 3 7.4331 0.0035
2 -2 4 5.1961 0.0124
2 -2 5 3.2899 0.0039
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2 -2 7 1.3728 -0.0036
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2 -2 10 0.9559 0.0032
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2 -1 0 11.7178 0.0017
2 -1 1 12.4724 0.0089
2 -1 2 11.5133 0.0206
2 -1 3 8.9991 0.0129
2 -1 4 6.2822 0.0021
2 -1 5 3.9223 0.0017
2 -1 6 2.3628 -0.0014
2 -1 7 1.6482 -0.0066
2 -1 8 1.2466 -0.0026
2 -1 9 1.1235 0.0011
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2 0 1 12.5529 0.0162
2 0 2 11.8818 0.0098
2 0 3 9.8559 0.0100
2 0 4 7.0022 0.0069
2 0 5 4.4540 -0.0031
2 0 6 2.5485 -0.0060
2 0 7 1.5648 -0.0034
2 0 8 1.2622 -0.0031
2 0 9 1.1177 0.0016
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2 0 13 0.6009 -0.0008
2 0 14 0.4429 -0.0005
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2 1 0 10.0559 0.0165
2 1 1 11.5243 0.0155
2 1 2 11.0666 0.0148
2 1 3 9.4289 0.0042
2 1 4 7.0286 -0.0048
2 1 5 4.5529 -0.0037
2 1 6 2.7071 -0.0048
2 1 7 1.5186 -0.0043
2 1 8 1.0812 0.0008
2 1 9 0.9949 0.0014
2 1 10 0.9418 0.0024
2 1 11 1.0242 0.0029
2 1 12 0.8176 -0.0010
2 1 13 0.4474 -0.0029
2 1 14 0.3923 -0.0012
2 1 15 0.3389 0.0017
2 1 16 0.1724 0.0037
2 1 17 0.1143 0.0037
2 1 18 0.1225 0.0032
2 2 0 7.3042 0.0333
2 2 1 8.8968 0.0240
2 2 2 9.3487 0.0044
2 2 3 8.2709 0.0006
2 2 4 6.4191 -0.0027
2 2 5 4.3119 -0.0097
2 2 6 2.5806 -0.0053
2 2 7 1.5000 -0.0010
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2 3 7 1.4261 0.0000
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2 3 12 0.7522 -0.0015
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2 3 14 0.7073 -0.0000
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10 -7 7 0.4506 -0.0064
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10 -6 4 0.6008 0.0032
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10 -6 6 0.5589 0.0016
10 -6 7 0.5545 -0.0027
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10 -5 4 0.8486 0.0029
10 -5 5 0.8038 0.0010
10 -5 6 0.6418 -0.0048
10 -5 7 0.5101 -0.0001
10 -5 8 0.4849 0.0009
10 -5 9 0.3736 -0.0014
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10 -3 10 0.3407 0.0020
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10 1 4 0.3008 0.0008
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10 2 9 -0.0262 -0.0045
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11 4 10 0.1827 0.0028
11 4 11 0.1964 -0.0015
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0 0 0 0.0 0.0
;
_shelx_fab_checksum 68639
_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 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.678