# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020
#######################################################################
#
# 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.
#
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data_srk-sr-617-s1_mo
_database_code_depnum_ccdc_archive 'CCDC 1907857'
loop_
_audit_author_name
_audit_author_address
'Darshan S Mhatre'
;IIT Bombay Powai India
India
;
_audit_update_record
;
2019-04-04 deposited with the CCDC. 2020-01-22 downloaded from the CCDC.
;
_audit_creation_date 2018-12-19
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number 2014/7
_chemical_name_common 'cage rearranged ketone'
_chemical_name_systematic
(1R,5S,6aS,8R)-8-methoxy-2a-methyl-4-phenyloctahydro-1,4,5-(epiethane[1,1,2]triyl)cyclopenta[cd]pentalen-2(1H)-one
_chemical_formula_moiety '4(C20 H22 O2)'
_chemical_formula_sum 'C80 H88 O8'
_chemical_formula_weight 1177.50
_chemical_melting_point 383
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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 12.1732(5)
_cell_length_b 12.4347(4)
_cell_length_c 21.2275(7)
_cell_angle_alpha 106.423(3)
_cell_angle_beta 90.464(3)
_cell_angle_gamma 90.866(3)
_cell_volume 3081.50(19)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 7469
_cell_measurement_temperature 150
_cell_measurement_theta_max 30.9070
_cell_measurement_theta_min 1.9820
_shelx_estimated_absorpt_T_max 0.990
_shelx_estimated_absorpt_T_min 0.983
_exptl_absorpt_coefficient_mu 0.080
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.82096
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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 1.269
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 1264
_exptl_crystal_size_max 0.22
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.12
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0737
_diffrn_reflns_av_unetI/netI 0.1127
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_number 19146
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full 25.000
_diffrn_reflns_theta_max 25.000
_diffrn_reflns_theta_min 1.708
_diffrn_ambient_temperature 150
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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 -110.00 70.00 0.50 8.00 -- -20.00 0.00-180.00 360
2 \w -63.00 19.00 0.50 8.00 -- -20.00 -72.00 -36.00 164
3 \w -75.50 -14.50 0.50 8.00 -- -20.00 -72.00-180.00 122
;
_diffrn_measurement_device 'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.0066580000
_diffrn_orient_matrix_UB_12 -0.0521579000
_diffrn_orient_matrix_UB_13 0.0068532000
_diffrn_orient_matrix_UB_21 -0.0235139000
_diffrn_orient_matrix_UB_22 -0.0281880000
_diffrn_orient_matrix_UB_23 -0.0310760000
_diffrn_orient_matrix_UB_31 0.0529062000
_diffrn_orient_matrix_UB_32 -0.0047785000
_diffrn_orient_matrix_UB_33 -0.0141822000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 6578
_reflns_number_total 10620
_reflns_odcompleteness_completeness 84.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 30.99
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max 0.294
_refine_diff_density_min -0.335
_refine_diff_density_rms 0.081
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.043
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 801
_refine_ls_number_reflns 10620
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.1132
_refine_ls_R_factor_gt 0.0689
_refine_ls_restrained_S_all 1.043
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+1.0287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1438
_refine_ls_wR_factor_ref 0.1835
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
C66(H66), C65(H65), C12(H12), C5(H5), C7(H7), C48(H48), C67(H67), C69(H69),
C6(H6), C29(H29), C72(H72), C27(H27), C45(H45), C32(H32), C9(H9), C47(H47),
C26(H26), C43(H43), C25(H25), C44(H44)
2.b Secondary CH2 refined with riding coordinates:
C70(H70A,H70B), C50(H50A,H50B), C23(H23A,H23B), C63(H63A,H63B), C10(H10A,
H10B), C3(H3A,H3B), C68(H68A,H68B), C30(H30A,H30B), C8(H8A,H8B), C53(H53A,
H53B), C49(H49A,H49B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
C20(H20), C16(H16), C18(H18), C17(H17), C77(H77), C79(H79), C58(H58),
C39(H39), C38(H38), C75(H75), C59(H59), C40(H40), C56(H56), C76(H76), C78(H78),
C57(H57), C60(H60), C36(H36), C19(H19), C37(H37)
2.d Idealised Me refined as rotating group:
C41(H41A,H41B,H41C), C61(H61A,H61B,H61C), C73(H73A,H73B,H73C), C54(H54A,H54B,
H54C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C34(H34A,
H34B,H34C)
;
_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
O6 O 0.39480(17) 0.37630(16) 0.08283(11) 0.0295(5) Uani 1 1 d . . . . .
O8 O 0.10395(17) -0.12697(16) 0.08183(11) 0.0306(6) Uani 1 1 d . . . . .
O2 O -0.43421(19) 0.32675(17) 0.42825(12) 0.0361(6) Uani 1 1 d . . . . .
O7 O 0.26407(19) -0.06640(17) 0.23482(12) 0.0358(6) Uani 1 1 d . . . . .
O4 O -0.10239(18) 0.85285(16) 0.41933(11) 0.0322(6) Uani 1 1 d . . . . .
O5 O 0.23035(19) 0.43291(17) 0.23133(12) 0.0357(6) Uani 1 1 d . . . . .
O3 O -0.2603(2) 0.7437(2) 0.27055(13) 0.0504(7) Uani 1 1 d . . . . .
O1 O -0.3132(2) 0.2539(2) 0.26829(13) 0.0529(8) Uani 1 1 d . . . . .
C15 C -0.2954(2) 0.2436(2) 0.51361(15) 0.0209(7) Uani 1 1 d . . . . .
C20 C -0.2850(2) 0.3600(2) 0.53912(16) 0.0255(7) Uani 1 1 d . . . . .
H20 H -0.2795 0.4052 0.5099 0.031 Uiso 1 1 calc R . . . .
C16 C -0.3024(3) 0.1808(2) 0.55832(16) 0.0274(8) Uani 1 1 d . . . . .
H16 H -0.3091 0.1014 0.5424 0.033 Uiso 1 1 calc R . . . .
C66 C 0.2489(2) -0.3566(2) 0.15782(16) 0.0251(7) Uani 1 1 d . . . . .
H66 H 0.2871 -0.4152 0.1733 0.030 Uiso 1 1 calc R . . . .
C41 C 0.0633(3) 0.2536(3) 0.19059(17) 0.0321(8) Uani 1 1 d . . . . .
H41A H 0.0295 0.3254 0.1922 0.048 Uiso 1 1 calc GR . . . .
H41B H 0.0717 0.2469 0.2353 0.048 Uiso 1 1 calc GR . . . .
H41C H 0.0165 0.1920 0.1646 0.048 Uiso 1 1 calc GR . . . .
C65 C 0.2052(2) -0.3987(2) 0.08638(16) 0.0243(7) Uani 1 1 d . . . . .
H65 H 0.2452 -0.4649 0.0589 0.029 Uiso 1 1 calc R . . . .
C11 C -0.4158(2) 0.2099(2) 0.41068(15) 0.0231(7) Uani 1 1 d . . . . .
C18 C -0.2910(2) 0.3466(2) 0.65024(17) 0.0284(8) Uani 1 1 d . . . . .
H18 H -0.2908 0.3816 0.6962 0.034 Uiso 1 1 calc R . . . .
C12 C -0.4204(3) 0.1589(2) 0.33414(16) 0.0285(8) Uani 1 1 d . . . . .
H12 H -0.4894 0.1775 0.3139 0.034 Uiso 1 1 calc R . . . .
C74 C 0.2416(3) -0.1572(2) 0.19664(16) 0.0273(8) Uani 1 1 d . . . . .
C70 C 0.0243(3) -0.3189(2) 0.07400(17) 0.0281(8) Uani 1 1 d . . . . .
H70A H 0.0102 -0.3336 0.0263 0.034 Uiso 1 1 calc R . . . .
H70B H -0.0450 -0.2978 0.0981 0.034 Uiso 1 1 calc R . . . .
C62 C 0.3212(2) -0.2481(2) 0.16376(15) 0.0234(7) Uani 1 1 d . . . . .
C17 C -0.2997(3) 0.2317(3) 0.62629(16) 0.0293(8) Uani 1 1 d . . . . .
H17 H -0.3039 0.1869 0.6558 0.035 Uiso 1 1 calc R . . . .
C77 C 0.2169(3) -0.3459(3) -0.14888(16) 0.0293(8) Uani 1 1 d . . . . .
H77 H 0.2199 -0.3573 -0.1950 0.035 Uiso 1 1 calc R . . . .
C79 C 0.1996(2) -0.4192(2) -0.05579(16) 0.0250(7) Uani 1 1 d . . . . .
H79 H 0.1889 -0.4819 -0.0391 0.030 Uiso 1 1 calc R . . . .
C50 C 0.4738(3) 0.1874(2) 0.07784(17) 0.0296(8) Uani 1 1 d . . . . .
H50A H 0.5421 0.2115 0.1040 0.036 Uiso 1 1 calc R . . . .
H50B H 0.4901 0.1731 0.0306 0.036 Uiso 1 1 calc R . . . .
C51 C 0.3831(3) 0.2732(2) 0.09935(16) 0.0239(7) Uani 1 1 d . . . . .
C80 C 0.2125(2) -0.3127(2) -0.01207(16) 0.0236(7) Uani 1 1 d . . . . .
C24 C -0.1922(2) 0.6908(2) 0.44120(15) 0.0218(7) Uani 1 1 d . . . . .
C23 C -0.3057(3) 0.6970(3) 0.41192(16) 0.0274(8) Uani 1 1 d . . . . .
H23A H -0.3229 0.7749 0.4126 0.033 Uiso 1 1 calc R . . . .
H23B H -0.3632 0.6681 0.4359 0.033 Uiso 1 1 calc R . . . .
C5 C -0.3054(3) 0.0611(2) 0.41736(16) 0.0252(7) Uani 1 1 d . . . . .
H5 H -0.2536 0.0252 0.4418 0.030 Uiso 1 1 calc R . . . .
C31 C -0.0977(2) 0.7338(2) 0.40369(15) 0.0224(7) Uani 1 1 d . . . . .
C4 C -0.3014(2) 0.1895(2) 0.44030(16) 0.0229(7) Uani 1 1 d . . . . .
C63 C 0.3258(3) -0.2397(2) 0.09259(15) 0.0250(7) Uani 1 1 d . . . . .
H63A H 0.3316 -0.1605 0.0919 0.030 Uiso 1 1 calc R . . . .
H63B H 0.3889 -0.2812 0.0690 0.030 Uiso 1 1 calc R . . . .
C42 C 0.1751(2) 0.2484(2) 0.15919(16) 0.0226(7) Uani 1 1 d . . . . .
C7 C -0.3980(3) 0.0311(2) 0.31392(17) 0.0285(8) Uani 1 1 d . . . . .
H7 H -0.4011 -0.0034 0.2653 0.034 Uiso 1 1 calc R . . . .
C10 C -0.4913(3) 0.1382(3) 0.44056(17) 0.0324(8) Uani 1 1 d . . . . .
H10A H -0.5660 0.1301 0.4208 0.039 Uiso 1 1 calc R . . . .
H10B H -0.4963 0.1695 0.4888 0.039 Uiso 1 1 calc R . . . .
C48 C 0.4197(3) 0.0838(3) 0.09245(17) 0.0297(8) Uani 1 1 d . . . . .
H48 H 0.4465 0.0108 0.0638 0.036 Uiso 1 1 calc R . . . .
C55 C 0.2900(2) 0.1857(2) -0.01321(15) 0.0220(7) Uani 1 1 d . . . . .
C61 C 0.4317(3) -0.2399(3) 0.19853(17) 0.0337(8) Uani 1 1 d . . . . .
H61A H 0.4214 -0.2505 0.2421 0.051 Uiso 1 1 calc GR . . . .
H61B H 0.4652 -0.1659 0.2031 0.051 Uiso 1 1 calc GR . . . .
H61C H 0.4799 -0.2980 0.1728 0.051 Uiso 1 1 calc GR . . . .
C67 C 0.1414(3) -0.3161(2) 0.19435(16) 0.0269(8) Uani 1 1 d . . . . .
H67 H 0.1486 -0.3031 0.2429 0.032 Uiso 1 1 calc R . . . .
C35 C -0.1870(2) 0.7446(2) 0.51534(16) 0.0240(7) Uani 1 1 d . . . . .
C69 C 0.0777(3) -0.4204(3) 0.09015(16) 0.0282(8) Uani 1 1 d . . . . .
H69 H 0.0520 -0.4945 0.0606 0.034 Uiso 1 1 calc R . . . .
C3 C -0.2048(3) 0.2209(3) 0.40247(16) 0.0287(8) Uani 1 1 d . . . . .
H3A H -0.1335 0.2062 0.4209 0.034 Uiso 1 1 calc R . . . .
H3B H -0.2070 0.3008 0.4032 0.034 Uiso 1 1 calc R . . . .
C64 C 0.2171(2) -0.2933(2) 0.06205(15) 0.0225(7) Uani 1 1 d . . . . .
C68 C 0.0588(3) -0.4080(3) 0.16298(16) 0.0316(8) Uani 1 1 d . . . . .
H68A H -0.0172 -0.3851 0.1758 0.038 Uiso 1 1 calc R . . . .
H68B H 0.0746 -0.4783 0.1743 0.038 Uiso 1 1 calc R . . . .
C58 C 0.2917(3) 0.1508(3) -0.15028(17) 0.0296(8) Uani 1 1 d . . . . .
H58 H 0.2907 0.1386 -0.1965 0.036 Uiso 1 1 calc R . . . .
C39 C -0.2100(2) 0.9056(3) 0.60961(16) 0.0268(8) Uani 1 1 d . . . . .
H39 H -0.2271 0.9827 0.6267 0.032 Uiso 1 1 calc R . . . .
C30 C 0.0014(3) 0.6838(3) 0.42803(18) 0.0338(8) Uani 1 1 d . . . . .
H30A H 0.0151 0.7185 0.4755 0.041 Uiso 1 1 calc R . . . .
H30B H 0.0683 0.6917 0.4034 0.041 Uiso 1 1 calc R . . . .
C6 C -0.2801(3) 0.0360(2) 0.34286(15) 0.0232(7) Uani 1 1 d . . . . .
H6 H -0.2378 -0.0341 0.3247 0.028 Uiso 1 1 calc R . . . .
C38 C -0.1841(3) 0.8434(3) 0.65246(17) 0.0318(8) Uani 1 1 d . . . . .
H38 H -0.1829 0.8769 0.6986 0.038 Uiso 1 1 calc R . . . .
C75 C 0.2263(3) -0.2226(3) -0.03919(17) 0.0283(8) Uani 1 1 d . . . . .
H75 H 0.2352 -0.1487 -0.0108 0.034 Uiso 1 1 calc R . . . .
C59 C 0.3077(3) 0.0626(3) -0.12386(17) 0.0313(8) Uani 1 1 d . . . . .
H59 H 0.3187 -0.0105 -0.1522 0.038 Uiso 1 1 calc R . . . .
C40 C -0.2114(2) 0.8571(2) 0.54262(16) 0.0255(7) Uani 1 1 d . . . . .
H40 H -0.2295 0.9016 0.5144 0.031 Uiso 1 1 calc R . . . .
C56 C 0.2753(3) 0.2747(2) -0.04087(16) 0.0276(8) Uani 1 1 d . . . . .
H56 H 0.2639 0.3480 -0.0128 0.033 Uiso 1 1 calc R . . . .
C29 C -0.0363(3) 0.5598(3) 0.41356(17) 0.0345(9) Uani 1 1 d . . . . .
H29 H -0.0025 0.5203 0.4437 0.041 Uiso 1 1 calc R . . . .
C33 C -0.2267(3) 0.6921(3) 0.30733(16) 0.0310(8) Uani 1 1 d . . . . .
C22 C -0.2955(3) 0.6211(3) 0.34078(17) 0.0310(8) Uani 1 1 d . . . . .
C72 C 0.1285(3) -0.2057(3) 0.17474(16) 0.0267(8) Uani 1 1 d . . . . .
H72 H 0.0687 -0.1580 0.1994 0.032 Uiso 1 1 calc R . . . .
C76 C 0.2272(3) -0.2393(3) -0.10618(17) 0.0320(8) Uani 1 1 d . . . . .
H76 H 0.2349 -0.1767 -0.1232 0.038 Uiso 1 1 calc R . . . .
C78 C 0.2022(3) -0.4358(3) -0.12323(16) 0.0297(8) Uani 1 1 d . . . . .
H78 H 0.1937 -0.5094 -0.1520 0.036 Uiso 1 1 calc R . . . .
C27 C -0.1072(3) 0.5504(3) 0.30949(17) 0.0300(8) Uani 1 1 d . . . . .
H27 H -0.1134 0.5150 0.2610 0.036 Uiso 1 1 calc R . . . .
C45 C 0.3677(3) 0.2974(2) 0.17545(15) 0.0248(7) Uani 1 1 d . . . . .
H45 H 0.4273 0.3470 0.2015 0.030 Uiso 1 1 calc R . . . .
C32 C -0.1097(3) 0.6808(3) 0.32855(17) 0.0316(8) Uani 1 1 d . . . . .
H32 H -0.0552 0.7128 0.3034 0.038 Uiso 1 1 calc R . . . .
C8 C -0.4624(3) -0.0362(3) 0.35123(16) 0.0348(9) Uani 1 1 d . . . . .
H8A H -0.4392 -0.1153 0.3394 0.042 Uiso 1 1 calc R . . . .
H8B H -0.5425 -0.0335 0.3435 0.042 Uiso 1 1 calc R . . . .
C53 C 0.1729(2) 0.2555(2) 0.08752(15) 0.0223(7) Uani 1 1 d . . . . .
H53A H 0.1103 0.2114 0.0624 0.027 Uiso 1 1 calc R . . . .
H53B H 0.1676 0.3342 0.0862 0.027 Uiso 1 1 calc R . . . .
C52 C 0.2823(2) 0.2056(2) 0.06039(15) 0.0205(7) Uani 1 1 d . . . . .
C71 C 0.1150(2) -0.2296(2) 0.09864(16) 0.0255(7) Uani 1 1 d . . . . .
C57 C 0.2769(3) 0.2579(3) -0.10819(17) 0.0307(8) Uani 1 1 d . . . . .
H57 H 0.2679 0.3196 -0.1257 0.037 Uiso 1 1 calc R . . . .
C60 C 0.3078(3) 0.0798(2) -0.05598(16) 0.0261(7) Uani 1 1 d . . . . .
H60 H 0.3203 0.0184 -0.0387 0.031 Uiso 1 1 calc R . . . .
C9 C -0.4304(3) 0.0261(3) 0.42172(16) 0.0301(8) Uani 1 1 d . . . . .
H9 H -0.4426 -0.0194 0.4532 0.036 Uiso 1 1 calc R . . . .
C36 C -0.1608(3) 0.6830(3) 0.55868(17) 0.0305(8) Uani 1 1 d . . . . .
H36 H -0.1432 0.6061 0.5416 0.037 Uiso 1 1 calc R . . . .
C19 C -0.2824(3) 0.4107(3) 0.60642(16) 0.0275(8) Uani 1 1 d . . . . .
H19 H -0.2747 0.4899 0.6226 0.033 Uiso 1 1 calc R . . . .
C47 C 0.2925(3) 0.1004(2) 0.08488(15) 0.0239(7) Uani 1 1 d . . . . .
H47 H 0.2531 0.0326 0.0564 0.029 Uiso 1 1 calc R . . . .
C73 C 0.0002(3) -0.0746(3) 0.0946(2) 0.0447(10) Uani 1 1 d . . . . .
H73A H -0.0577 -0.1269 0.0715 0.067 Uiso 1 1 calc GR . . . .
H73B H 0.0002 -0.0074 0.0792 0.067 Uiso 1 1 calc GR . . . .
H73C H -0.0134 -0.0534 0.1419 0.067 Uiso 1 1 calc GR . . . .
C26 C -0.2113(3) 0.5308(3) 0.34666(16) 0.0294(8) Uani 1 1 d . . . . .
H26 H -0.2412 0.4522 0.3319 0.035 Uiso 1 1 calc R . . . .
C54 C 0.5000(3) 0.4305(3) 0.0963(2) 0.0456(10) Uani 1 1 d . . . . .
H54A H 0.5563 0.3803 0.0721 0.068 Uiso 1 1 calc GR . . . .
H54B H 0.5161 0.4491 0.1435 0.068 Uiso 1 1 calc GR . . . .
H54C H 0.5000 0.4994 0.0825 0.068 Uiso 1 1 calc GR . . . .
C46 C 0.2544(3) 0.3429(3) 0.19395(16) 0.0270(8) Uani 1 1 d . . . . .
C37 C -0.1598(3) 0.7311(3) 0.62638(17) 0.0363(9) Uani 1 1 d . . . . .
H37 H -0.1425 0.6868 0.6548 0.044 Uiso 1 1 calc R . . . .
C49 C 0.4358(3) 0.0975(3) 0.16618(17) 0.0318(8) Uani 1 1 d . . . . .
H49A H 0.4192 0.0267 0.1772 0.038 Uiso 1 1 calc R . . . .
H49B H 0.5115 0.1233 0.1811 0.038 Uiso 1 1 calc R . . . .
C43 C 0.2458(2) 0.1423(2) 0.15517(16) 0.0253(7) Uani 1 1 d . . . . .
H43 H 0.2062 0.0828 0.1698 0.030 Uiso 1 1 calc R . . . .
C2 C -0.2241(3) 0.1428(3) 0.33209(16) 0.0284(8) Uani 1 1 d . . . . .
C25 C -0.1654(3) 0.5654(2) 0.41774(16) 0.0269(8) Uani 1 1 d . . . . .
H25 H -0.1976 0.5208 0.4458 0.032 Uiso 1 1 calc R . . . .
C44 C 0.3522(3) 0.1867(3) 0.19524(16) 0.0274(8) Uani 1 1 d . . . . .
H44 H 0.3429 0.1999 0.2436 0.033 Uiso 1 1 calc R . . . .
C13 C -0.3185(3) 0.1962(3) 0.30612(16) 0.0314(8) Uani 1 1 d . . . . .
C28 C -0.0163(3) 0.5024(3) 0.34102(17) 0.0378(9) Uani 1 1 d . . . . .
H28A H 0.0570 0.5226 0.3274 0.045 Uiso 1 1 calc R . . . .
H28B H -0.0234 0.4198 0.3308 0.045 Uiso 1 1 calc R . . . .
C14 C -0.5422(3) 0.3606(3) 0.4151(2) 0.0509(11) Uani 1 1 d . . . . .
H14A H -0.5537 0.3443 0.3676 0.076 Uiso 1 1 calc GR . . . .
H14B H -0.5495 0.4413 0.4358 0.076 Uiso 1 1 calc GR . . . .
H14C H -0.5972 0.3194 0.4331 0.076 Uiso 1 1 calc GR . . . .
C21 C -0.4046(3) 0.5774(3) 0.3061(2) 0.0478(10) Uani 1 1 d . . . . .
H21A H -0.4450 0.5359 0.3318 0.072 Uiso 1 1 calc GR . . . .
H21B H -0.3904 0.5275 0.2623 0.072 Uiso 1 1 calc GR . . . .
H21C H -0.4483 0.6407 0.3022 0.072 Uiso 1 1 calc GR . . . .
C1 C -0.1226(3) 0.1255(3) 0.28883(18) 0.0483(11) Uani 1 1 d . . . . .
H1A H -0.0987 0.1973 0.2826 0.072 Uiso 1 1 calc GR . . . .
H1B H -0.1405 0.0724 0.2461 0.072 Uiso 1 1 calc GR . . . .
H1C H -0.0633 0.0954 0.3100 0.072 Uiso 1 1 calc GR . . . .
C34 C -0.0064(3) 0.9093(3) 0.4058(2) 0.0513(12) Uani 1 1 d . . . . .
H34A H 0.0098 0.8824 0.3589 0.077 Uiso 1 1 calc GR . . . .
H34B H 0.0558 0.8941 0.4314 0.077 Uiso 1 1 calc GR . . . .
H34C H -0.0190 0.9902 0.4179 0.077 Uiso 1 1 calc GR . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O6 0.0287(13) 0.0253(11) 0.0351(15) 0.0100(10) -0.0001(11) -0.0056(10)
O8 0.0289(13) 0.0271(11) 0.0382(15) 0.0127(11) 0.0035(11) 0.0082(10)
O2 0.0392(14) 0.0289(12) 0.0377(16) 0.0049(11) -0.0088(12) 0.0136(11)
O7 0.0423(15) 0.0295(12) 0.0316(15) 0.0021(11) -0.0015(12) -0.0001(11)
O4 0.0347(13) 0.0239(11) 0.0381(15) 0.0090(11) 0.0085(11) -0.0044(10)
O5 0.0401(14) 0.0294(12) 0.0339(15) 0.0026(11) 0.0033(12) 0.0015(11)
O3 0.074(2) 0.0476(15) 0.0361(17) 0.0216(14) -0.0057(14) 0.0130(14)
O1 0.083(2) 0.0486(15) 0.0339(17) 0.0240(14) -0.0061(15) -0.0144(15)
C15 0.0195(16) 0.0236(15) 0.0189(18) 0.0046(14) 0.0015(13) -0.0005(13)
C20 0.0274(18) 0.0261(15) 0.026(2) 0.0117(15) 0.0009(15) 0.0030(14)
C16 0.0344(19) 0.0249(15) 0.023(2) 0.0074(15) 0.0026(15) -0.0016(14)
C66 0.0265(18) 0.0241(15) 0.0249(19) 0.0071(14) 0.0000(15) 0.0011(13)
C41 0.032(2) 0.0359(18) 0.030(2) 0.0127(16) 0.0051(16) 0.0022(15)
C65 0.0258(17) 0.0215(15) 0.025(2) 0.0055(14) -0.0014(14) -0.0015(13)
C11 0.0258(17) 0.0250(15) 0.0180(18) 0.0051(14) -0.0057(14) 0.0046(13)
C18 0.0255(18) 0.0319(17) 0.024(2) 0.0014(15) 0.0014(15) 0.0043(14)
C12 0.0287(19) 0.0317(17) 0.025(2) 0.0089(15) -0.0028(15) 0.0009(14)
C74 0.035(2) 0.0246(16) 0.0212(19) 0.0047(15) 0.0041(15) -0.0010(14)
C70 0.0225(17) 0.0351(17) 0.026(2) 0.0080(15) -0.0024(15) -0.0028(14)
C62 0.0222(17) 0.0285(16) 0.0190(18) 0.0063(14) -0.0043(14) -0.0020(13)
C17 0.035(2) 0.0340(17) 0.019(2) 0.0088(15) 0.0024(15) 0.0012(15)
C77 0.0280(18) 0.0413(18) 0.0192(19) 0.0099(16) -0.0017(15) -0.0058(15)
C79 0.0256(17) 0.0246(15) 0.026(2) 0.0090(15) -0.0020(15) 0.0004(13)
C50 0.0234(18) 0.0337(17) 0.030(2) 0.0066(16) 0.0015(15) 0.0012(14)
C51 0.0260(17) 0.0227(15) 0.0230(19) 0.0064(14) -0.0014(14) 0.0008(13)
C80 0.0186(16) 0.0278(16) 0.0249(19) 0.0083(14) -0.0009(14) 0.0003(13)
C24 0.0206(16) 0.0251(15) 0.0215(19) 0.0091(14) 0.0028(14) 0.0056(13)
C23 0.0242(18) 0.0316(17) 0.027(2) 0.0086(15) 0.0024(15) 0.0019(14)
C5 0.0288(18) 0.0217(15) 0.025(2) 0.0067(14) 0.0017(15) -0.0001(13)
C31 0.0245(17) 0.0208(14) 0.0210(19) 0.0044(14) -0.0007(14) -0.0012(13)
C4 0.0194(16) 0.0226(15) 0.027(2) 0.0081(14) 0.0015(14) -0.0012(13)
C63 0.0287(18) 0.0216(15) 0.0236(19) 0.0045(14) -0.0004(15) -0.0029(13)
C42 0.0186(16) 0.0240(15) 0.0249(19) 0.0061(14) 0.0043(14) 0.0020(13)
C7 0.0329(19) 0.0299(16) 0.023(2) 0.0083(15) -0.0021(15) -0.0044(14)
C10 0.0216(18) 0.048(2) 0.024(2) 0.0045(17) 0.0021(15) -0.0044(15)
C48 0.0293(19) 0.0290(16) 0.032(2) 0.0104(16) 0.0046(16) 0.0101(14)
C55 0.0180(16) 0.0246(15) 0.0218(19) 0.0040(14) 0.0013(14) 0.0020(13)
C61 0.035(2) 0.0359(18) 0.028(2) 0.0050(16) -0.0023(16) -0.0044(16)
C67 0.0287(18) 0.0319(17) 0.0193(19) 0.0065(15) -0.0006(15) -0.0037(14)
C35 0.0203(17) 0.0268(15) 0.027(2) 0.0112(15) 0.0013(14) 0.0009(13)
C69 0.0279(18) 0.0273(16) 0.030(2) 0.0099(15) -0.0028(15) -0.0047(14)
C3 0.0268(18) 0.0305(16) 0.029(2) 0.0084(15) 0.0034(15) -0.0062(14)
C64 0.0279(18) 0.0205(14) 0.0191(18) 0.0056(13) -0.0005(14) 0.0004(13)
C68 0.0295(19) 0.0353(17) 0.032(2) 0.0129(16) -0.0021(16) -0.0061(15)
C58 0.0321(19) 0.0360(18) 0.0215(19) 0.0090(15) 0.0018(15) 0.0063(15)
C39 0.0257(18) 0.0255(15) 0.027(2) 0.0035(15) 0.0026(15) 0.0013(13)
C30 0.0244(19) 0.0416(19) 0.030(2) 0.0010(17) 0.0013(16) 0.0058(15)
C6 0.0284(18) 0.0257(15) 0.0148(18) 0.0041(13) -0.0011(14) 0.0040(13)
C38 0.036(2) 0.0347(18) 0.023(2) 0.0036(16) 0.0029(16) 0.0061(15)
C75 0.0293(19) 0.0242(15) 0.031(2) 0.0078(15) -0.0017(15) -0.0035(14)
C59 0.036(2) 0.0268(16) 0.030(2) 0.0062(15) 0.0089(16) 0.0077(15)
C40 0.0244(17) 0.0245(15) 0.028(2) 0.0077(14) 0.0041(15) 0.0025(13)
C56 0.0295(18) 0.0247(16) 0.030(2) 0.0094(15) 0.0038(16) 0.0053(14)
C29 0.037(2) 0.0358(18) 0.031(2) 0.0083(17) -0.0019(17) 0.0159(16)
C33 0.046(2) 0.0314(17) 0.0147(19) 0.0043(15) -0.0052(16) 0.0072(16)
C22 0.0268(19) 0.0341(17) 0.032(2) 0.0093(16) -0.0052(16) 0.0000(15)
C72 0.0268(18) 0.0310(16) 0.022(2) 0.0077(15) 0.0008(15) 0.0018(14)
C76 0.036(2) 0.0373(18) 0.028(2) 0.0179(16) 0.0008(16) -0.0036(16)
C78 0.035(2) 0.0283(16) 0.023(2) 0.0035(15) 0.0000(16) -0.0032(15)
C27 0.038(2) 0.0286(16) 0.021(2) 0.0039(15) 0.0023(16) 0.0063(15)
C45 0.0248(18) 0.0275(16) 0.0191(19) 0.0016(14) -0.0004(14) -0.0022(13)
C32 0.035(2) 0.0325(17) 0.029(2) 0.0116(16) 0.0086(17) 0.0003(15)
C8 0.038(2) 0.0316(17) 0.032(2) 0.0045(16) 0.0065(17) -0.0116(15)
C53 0.0204(16) 0.0237(15) 0.0220(19) 0.0052(14) 0.0005(14) 0.0031(13)
C52 0.0221(16) 0.0190(14) 0.0206(18) 0.0056(13) -0.0014(14) 0.0029(12)
C71 0.0245(17) 0.0232(15) 0.030(2) 0.0098(15) -0.0002(15) 0.0005(13)
C57 0.035(2) 0.0341(17) 0.030(2) 0.0186(16) 0.0064(16) 0.0083(15)
C60 0.0301(19) 0.0265(16) 0.0224(19) 0.0078(14) 0.0010(15) 0.0038(14)
C9 0.039(2) 0.0292(16) 0.0203(19) 0.0046(15) 0.0031(16) -0.0110(15)
C36 0.034(2) 0.0280(16) 0.030(2) 0.0088(16) -0.0001(16) 0.0076(15)
C19 0.0262(18) 0.0235(15) 0.032(2) 0.0057(15) -0.0025(15) 0.0014(13)
C47 0.0273(17) 0.0188(14) 0.0251(19) 0.0056(14) -0.0017(15) -0.0001(13)
C73 0.039(2) 0.0369(19) 0.057(3) 0.0103(19) 0.000(2) 0.0114(17)
C26 0.0309(19) 0.0274(16) 0.030(2) 0.0088(15) 0.0043(16) -0.0004(14)
C54 0.042(2) 0.0372(19) 0.058(3) 0.0148(19) 0.004(2) -0.0136(17)
C46 0.0332(19) 0.0271(16) 0.0220(19) 0.0091(15) 0.0016(15) 0.0015(14)
C37 0.050(2) 0.0385(19) 0.024(2) 0.0144(17) 0.0026(17) 0.0074(17)
C49 0.0298(19) 0.0366(18) 0.033(2) 0.0170(17) -0.0022(16) 0.0065(15)
C43 0.0232(17) 0.0262(15) 0.028(2) 0.0104(15) 0.0005(15) -0.0005(13)
C2 0.0284(19) 0.0356(17) 0.0188(19) 0.0039(15) 0.0047(15) -0.0088(15)
C25 0.0327(19) 0.0273(16) 0.0224(19) 0.0096(15) 0.0006(15) 0.0047(14)
C44 0.0290(18) 0.0347(17) 0.0201(19) 0.0101(15) -0.0021(15) 0.0025(14)
C13 0.053(2) 0.0263(16) 0.0142(19) 0.0050(15) -0.0006(16) -0.0082(16)
C28 0.037(2) 0.0343(18) 0.038(2) 0.0036(17) 0.0038(18) 0.0118(16)
C14 0.044(2) 0.050(2) 0.059(3) 0.016(2) -0.002(2) 0.0238(19)
C21 0.040(2) 0.060(2) 0.040(3) 0.010(2) -0.0116(19) -0.0044(19)
C1 0.038(2) 0.066(2) 0.032(2) -0.001(2) 0.0149(19) -0.0174(19)
C34 0.045(2) 0.0363(19) 0.072(3) 0.015(2) 0.018(2) -0.0143(18)
_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
O6 C51 1.428(3) . ?
O6 C54 1.427(4) . ?
O8 C71 1.427(3) . ?
O8 C73 1.422(4) . ?
O2 C11 1.416(3) . ?
O2 C14 1.435(4) . ?
O7 C74 1.215(4) . ?
O4 C31 1.425(3) . ?
O4 C34 1.426(4) . ?
O5 C46 1.216(4) . ?
O3 C33 1.214(4) . ?
O1 C13 1.220(4) . ?
C15 C20 1.398(4) . ?
C15 C16 1.391(4) . ?
C15 C4 1.511(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(4) . ?
C66 H66 1.0000 . ?
C66 C65 1.545(4) . ?
C66 C62 1.574(4) . ?
C66 C67 1.543(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.514(4) . ?
C65 H65 1.0000 . ?
C65 C69 1.578(4) . ?
C65 C64 1.544(4) . ?
C11 C12 1.568(4) . ?
C11 C4 1.577(4) . ?
C11 C10 1.532(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.376(4) . ?
C18 C19 1.390(4) . ?
C12 H12 1.0000 . ?
C12 C7 1.553(4) . ?
C12 C13 1.503(4) . ?
C74 C62 1.516(4) . ?
C74 C72 1.511(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.549(4) . ?
C70 C71 1.533(4) . ?
C62 C63 1.545(4) . ?
C62 C61 1.518(4) . ?
C17 H17 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.381(4) . ?
C77 C78 1.385(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.392(4) . ?
C79 C78 1.388(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.528(4) . ?
C50 C48 1.548(4) . ?
C51 C45 1.570(4) . ?
C51 C52 1.567(4) . ?
C80 C64 1.523(4) . ?
C80 C75 1.405(4) . ?
C24 C23 1.522(4) . ?
C24 C31 1.574(4) . ?
C24 C35 1.526(4) . ?
C24 C25 1.538(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.545(5) . ?
C5 H5 1.0000 . ?
C5 C4 1.532(4) . ?
C5 C6 1.557(4) . ?
C5 C9 1.586(4) . ?
C31 C30 1.517(4) . ?
C31 C32 1.549(5) . ?
C4 C3 1.536(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.526(4) . ?
C42 C53 1.549(4) . ?
C42 C46 1.524(4) . ?
C42 C43 1.568(4) . ?
C7 H7 1.0000 . ?
C7 C6 1.550(4) . ?
C7 C8 1.519(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.541(4) . ?
C48 H48 1.0000 . ?
C48 C47 1.578(4) . ?
C48 C49 1.536(5) . ?
C55 C56 1.405(4) . ?
C55 C52 1.515(4) . ?
C55 C60 1.393(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.512(4) . ?
C67 C72 1.553(4) . ?
C35 C40 1.393(4) . ?
C35 C36 1.391(4) . ?
C69 H69 1.0000 . ?
C69 C68 1.529(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.548(4) . ?
C64 C71 1.573(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C58 H58 0.9500 . ?
C58 C59 1.381(4) . ?
C58 C57 1.393(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.389(4) . ?
C39 C40 1.379(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.546(4) . ?
C6 H6 1.0000 . ?
C6 C2 1.558(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.386(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.378(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.396(4) . ?
C40 H40 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.385(4) . ?
C29 H29 1.0000 . ?
C29 C25 1.575(5) . ?
C29 C28 1.526(5) . ?
C33 C22 1.526(4) . ?
C33 C32 1.511(5) . ?
C22 C26 1.562(4) . ?
C22 C21 1.528(5) . ?
C72 H72 1.0000 . ?
C72 C71 1.565(4) . ?
C76 H76 0.9500 . ?
C78 H78 0.9500 . ?
C27 H27 1.0000 . ?
C27 C32 1.557(4) . ?
C27 C26 1.550(4) . ?
C27 C28 1.504(5) . ?
C45 H45 1.0000 . ?
C45 C46 1.512(4) . ?
C45 C44 1.557(4) . ?
C32 H32 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.525(4) . ?
C52 C47 1.544(4) . ?
C57 H57 0.9500 . ?
C60 H60 0.9500 . ?
C9 H9 1.0000 . ?
C36 H36 0.9500 . ?
C36 C37 1.392(5) . ?
C19 H19 0.9500 . ?
C47 H47 1.0000 . ?
C47 C43 1.550(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C25 1.545(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C37 H37 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C44 1.519(4) . ?
C43 H43 1.0000 . ?
C43 C44 1.549(4) . ?
C2 C13 1.512(5) . ?
C2 C1 1.527(4) . ?
C25 H25 1.0000 . ?
C44 H44 1.0000 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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
C54 O6 C51 115.8(2) . . ?
C73 O8 C71 116.2(2) . . ?
C11 O2 C14 116.5(3) . . ?
C31 O4 C34 116.4(2) . . ?
C20 C15 C4 120.8(3) . . ?
C16 C15 C20 117.3(3) . . ?
C16 C15 C4 121.9(3) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C65 C66 H66 113.8 . . ?
C65 C66 C62 107.7(2) . . ?
C62 C66 H66 113.8 . . ?
C67 C66 H66 113.8 . . ?
C67 C66 C65 100.4(3) . . ?
C67 C66 C62 106.1(2) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C66 C65 H65 113.5 . . ?
C66 C65 C69 106.9(2) . . ?
C69 C65 H65 113.5 . . ?
C64 C65 C66 102.5(2) . . ?
C64 C65 H65 113.5 . . ?
C64 C65 C69 105.9(2) . . ?
O2 C11 C12 110.7(2) . . ?
O2 C11 C4 108.6(2) . . ?
O2 C11 C10 117.4(2) . . ?
C12 C11 C4 111.6(2) . . ?
C10 C11 C12 107.7(3) . . ?
C10 C11 C4 100.4(2) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C11 C12 H12 112.8 . . ?
C7 C12 C11 111.4(3) . . ?
C7 C12 H12 112.8 . . ?
C13 C12 C11 108.2(3) . . ?
C13 C12 H12 112.8 . . ?
C13 C12 C7 97.9(2) . . ?
O7 C74 C62 127.1(3) . . ?
O7 C74 C72 127.3(3) . . ?
C72 C74 C62 105.5(3) . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70A 111.7 . . ?
C69 C70 H70B 111.7 . . ?
C71 C70 H70A 111.7 . . ?
C71 C70 H70B 111.7 . . ?
C71 C70 C69 100.2(3) . . ?
C74 C62 C66 101.0(2) . . ?
C74 C62 C63 103.3(2) . . ?
C74 C62 C61 114.4(3) . . ?
C63 C62 C66 103.8(2) . . ?
C61 C62 C66 117.2(3) . . ?
C61 C62 C63 115.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C76 C77 H77 120.6 . . ?
C76 C77 C78 118.8(3) . . ?
C78 C77 H77 120.6 . . ?
C80 C79 H79 119.3 . . ?
C78 C79 H79 119.3 . . ?
C78 C79 C80 121.4(3) . . ?
H50A C50 H50B 109.4 . . ?
C51 C50 H50A 111.6 . . ?
C51 C50 H50B 111.6 . . ?
C51 C50 C48 100.6(2) . . ?
C48 C50 H50A 111.6 . . ?
C48 C50 H50B 111.6 . . ?
O6 C51 C50 117.4(2) . . ?
O6 C51 C45 109.9(2) . . ?
O6 C51 C52 108.9(2) . . ?
C50 C51 C45 108.5(3) . . ?
C50 C51 C52 100.7(2) . . ?
C52 C51 C45 111.1(2) . . ?
C79 C80 C64 122.3(3) . . ?
C79 C80 C75 117.1(3) . . ?
C75 C80 C64 120.6(3) . . ?
C23 C24 C31 113.0(2) . . ?
C23 C24 C35 112.8(2) . . ?
C23 C24 C25 103.9(3) . . ?
C35 C24 C31 112.9(3) . . ?
C35 C24 C25 115.8(2) . . ?
C25 C24 C31 97.3(2) . . ?
C24 C23 H23A 111.2 . . ?
C24 C23 H23B 111.2 . . ?
C24 C23 C22 102.9(2) . . ?
H23A C23 H23B 109.1 . . ?
C22 C23 H23A 111.2 . . ?
C22 C23 H23B 111.2 . . ?
C4 C5 H5 113.8 . . ?
C4 C5 C6 102.2(2) . . ?
C4 C5 C9 105.8(2) . . ?
C6 C5 H5 113.8 . . ?
C6 C5 C9 106.3(3) . . ?
C9 C5 H5 113.8 . . ?
O4 C31 C24 108.6(2) . . ?
O4 C31 C30 117.7(3) . . ?
O4 C31 C32 110.3(2) . . ?
C30 C31 C24 100.4(2) . . ?
C30 C31 C32 108.6(3) . . ?
C32 C31 C24 110.9(3) . . ?
C15 C4 C11 111.4(2) . . ?
C15 C4 C5 116.6(2) . . ?
C15 C4 C3 114.1(3) . . ?
C5 C4 C11 97.6(2) . . ?
C5 C4 C3 103.9(2) . . ?
C3 C4 C11 112.0(3) . . ?
C62 C63 H63A 111.0 . . ?
C62 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?
C64 C63 C62 103.7(2) . . ?
C64 C63 H63A 111.0 . . ?
C64 C63 H63B 111.0 . . ?
C41 C42 C53 114.6(3) . . ?
C41 C42 C46 114.4(3) . . ?
C41 C42 C43 117.5(2) . . ?
C53 C42 C43 103.5(2) . . ?
C46 C42 C53 103.4(2) . . ?
C46 C42 C43 101.6(2) . . ?
C12 C7 H7 112.8 . . ?
C6 C7 C12 98.4(3) . . ?
C6 C7 H7 112.8 . . ?
C8 C7 C12 115.3(3) . . ?
C8 C7 H7 112.8 . . ?
C8 C7 C6 103.4(3) . . ?
C11 C10 H10A 111.6 . . ?
C11 C10 H10B 111.6 . . ?
C11 C10 C9 100.8(2) . . ?
H10A C10 H10B 109.4 . . ?
C9 C10 H10A 111.6 . . ?
C9 C10 H10B 111.6 . . ?
C50 C48 H48 113.5 . . ?
C50 C48 C47 104.3(2) . . ?
C47 C48 H48 113.5 . . ?
C49 C48 C50 107.3(3) . . ?
C49 C48 H48 113.5 . . ?
C49 C48 C47 103.9(2) . . ?
C56 C55 C52 120.2(3) . . ?
C60 C55 C56 117.5(3) . . ?
C60 C55 C52 122.2(3) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C66 C67 H67 112.7 . . ?
C66 C67 C72 98.6(2) . . ?
C68 C67 C66 103.8(3) . . ?
C68 C67 H67 112.7 . . ?
C68 C67 C72 115.1(3) . . ?
C72 C67 H67 112.7 . . ?
C40 C35 C24 121.2(3) . . ?
C36 C35 C24 121.7(3) . . ?
C36 C35 C40 117.1(3) . . ?
C65 C69 H69 113.4 . . ?
C70 C69 C65 104.4(2) . . ?
C70 C69 H69 113.4 . . ?
C68 C69 C65 103.8(3) . . ?
C68 C69 C70 107.4(3) . . ?
C68 C69 H69 113.4 . . ?
C4 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C4 C3 C2 102.6(2) . . ?
H3A C3 H3B 109.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
C65 C64 C71 97.1(2) . . ?
C80 C64 C65 116.2(2) . . ?
C80 C64 C63 112.6(2) . . ?
C80 C64 C71 113.6(3) . . ?
C63 C64 C65 103.8(2) . . ?
C63 C64 C71 112.3(2) . . ?
C67 C68 C69 100.9(2) . . ?
C67 C68 H68A 111.6 . . ?
C67 C68 H68B 111.6 . . ?
C69 C68 H68A 111.6 . . ?
C69 C68 H68B 111.6 . . ?
H68A C68 H68B 109.4 . . ?
C59 C58 H58 120.4 . . ?
C59 C58 C57 119.1(3) . . ?
C57 C58 H58 120.4 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C40 C39 C38 120.8(3) . . ?
C31 C30 H30A 111.6 . . ?
C31 C30 H30B 111.6 . . ?
C31 C30 C29 100.9(3) . . ?
H30A C30 H30B 109.4 . . ?
C29 C30 H30A 111.6 . . ?
C29 C30 H30B 111.6 . . ?
C5 C6 H6 113.8 . . ?
C5 C6 C2 107.7(2) . . ?
C7 C6 C5 100.6(2) . . ?
C7 C6 H6 113.8 . . ?
C7 C6 C2 105.9(2) . . ?
C2 C6 H6 113.8 . . ?
C39 C38 H38 120.8 . . ?
C37 C38 C39 118.5(3) . . ?
C37 C38 H38 120.8 . . ?
C80 C75 H75 119.3 . . ?
C76 C75 C80 121.3(3) . . ?
C76 C75 H75 119.3 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.7(3) . . ?
C60 C59 H59 119.7 . . ?
C35 C40 H40 119.2 . . ?
C39 C40 C35 121.6(3) . . ?
C39 C40 H40 119.2 . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.4(3) . . ?
C57 C56 H56 119.3 . . ?
C30 C29 H29 113.5 . . ?
C30 C29 C25 104.1(2) . . ?
C25 C29 H29 113.5 . . ?
C28 C29 C30 107.9(3) . . ?
C28 C29 H29 113.5 . . ?
C28 C29 C25 103.4(3) . . ?
O3 C33 C22 126.5(3) . . ?
O3 C33 C32 128.4(3) . . ?
C32 C33 C22 105.0(3) . . ?
C23 C22 C26 103.9(3) . . ?
C33 C22 C23 103.5(3) . . ?
C33 C22 C26 101.4(2) . . ?
C33 C22 C21 114.7(3) . . ?
C21 C22 C23 115.0(3) . . ?
C21 C22 C26 116.5(3) . . ?
C74 C72 C67 97.0(2) . . ?
C74 C72 H72 112.5 . . ?
C74 C72 C71 110.2(2) . . ?
C67 C72 H72 112.5 . . ?
C67 C72 C71 111.3(2) . . ?
C71 C72 H72 112.5 . . ?
C77 C76 H76 119.6 . . ?
C75 C76 C77 120.9(3) . . ?
C75 C76 H76 119.6 . . ?
C77 C78 C79 120.6(3) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
C32 C27 H27 112.8 . . ?
C26 C27 H27 112.8 . . ?
C26 C27 C32 98.0(2) . . ?
C28 C27 H27 112.8 . . ?
C28 C27 C32 115.3(3) . . ?
C28 C27 C26 103.8(3) . . ?
C51 C45 H45 112.6 . . ?
C46 C45 C51 109.6(3) . . ?
C46 C45 H45 112.6 . . ?
C46 C45 C44 97.1(2) . . ?
C44 C45 C51 111.4(2) . . ?
C44 C45 H45 112.6 . . ?
C31 C32 C27 111.9(3) . . ?
C31 C32 H32 112.3 . . ?
C33 C32 C31 109.5(3) . . ?
C33 C32 C27 97.8(3) . . ?
C33 C32 H32 112.3 . . ?
C27 C32 H32 112.3 . . ?
C7 C8 H8A 111.6 . . ?
C7 C8 H8B 111.6 . . ?
C7 C8 C9 100.8(3) . . ?
H8A C8 H8B 109.4 . . ?
C9 C8 H8A 111.6 . . ?
C9 C8 H8B 111.6 . . ?
C42 C53 H53A 111.1 . . ?
C42 C53 H53B 111.1 . . ?
H53A C53 H53B 109.1 . . ?
C52 C53 C42 103.4(2) . . ?
C52 C53 H53A 111.1 . . ?
C52 C53 H53B 111.1 . . ?
C55 C52 C51 113.2(2) . . ?
C55 C52 C53 112.6(3) . . ?
C55 C52 C47 115.7(2) . . ?
C53 C52 C51 112.4(2) . . ?
C53 C52 C47 104.3(2) . . ?
C47 C52 C51 97.5(2) . . ?
O8 C71 C70 116.9(3) . . ?
O8 C71 C64 108.8(2) . . ?
O8 C71 C72 110.2(2) . . ?
C70 C71 C64 100.6(2) . . ?
C70 C71 C72 109.0(2) . . ?
C72 C71 C64 110.9(3) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 C58 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C55 C60 C59 121.0(3) . . ?
C55 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C5 C9 H9 113.3 . . ?
C10 C9 C5 104.3(2) . . ?
C10 C9 H9 113.3 . . ?
C8 C9 C5 104.1(2) . . ?
C8 C9 C10 107.9(3) . . ?
C8 C9 H9 113.3 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.7(3) . . ?
C37 C36 H36 119.2 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C48 C47 H47 113.8 . . ?
C52 C47 C48 105.7(2) . . ?
C52 C47 H47 113.8 . . ?
C52 C47 C43 101.7(2) . . ?
C43 C47 C48 107.0(3) . . ?
C43 C47 H47 113.8 . . ?
O8 C73 H73A 109.5 . . ?
O8 C73 H73B 109.5 . . ?
O8 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C22 C26 H26 113.8 . . ?
C27 C26 C22 106.6(2) . . ?
C27 C26 H26 113.8 . . ?
C25 C26 C22 107.7(3) . . ?
C25 C26 C27 99.8(3) . . ?
C25 C26 H26 113.8 . . ?
O6 C54 H54A 109.5 . . ?
O6 C54 H54B 109.5 . . ?
O6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O5 C46 C42 126.6(3) . . ?
O5 C46 C45 128.1(3) . . ?
C45 C46 C42 105.2(2) . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C48 C49 H49A 111.6 . . ?
C48 C49 H49B 111.6 . . ?
H49A C49 H49B 109.4 . . ?
C44 C49 C48 101.0(3) . . ?
C44 C49 H49A 111.6 . . ?
C44 C49 H49B 111.6 . . ?
C42 C43 H43 113.7 . . ?
C47 C43 C42 108.3(2) . . ?
C47 C43 H43 113.7 . . ?
C44 C43 C42 105.7(2) . . ?
C44 C43 C47 100.7(2) . . ?
C44 C43 H43 113.7 . . ?
C3 C2 C6 104.1(2) . . ?
C13 C2 C3 103.5(3) . . ?
C13 C2 C6 102.0(3) . . ?
C13 C2 C1 114.0(3) . . ?
C1 C2 C3 114.5(3) . . ?
C1 C2 C6 117.0(3) . . ?
C24 C25 C29 105.8(3) . . ?
C24 C25 C26 102.2(2) . . ?
C24 C25 H25 113.5 . . ?
C29 C25 H25 113.5 . . ?
C26 C25 C29 107.4(2) . . ?
C26 C25 H25 113.5 . . ?
C45 C44 H44 113.0 . . ?
C49 C44 C45 114.5(2) . . ?
C49 C44 C43 103.7(3) . . ?
C49 C44 H44 113.0 . . ?
C43 C44 C45 98.5(2) . . ?
C43 C44 H44 113.0 . . ?
O1 C13 C12 127.3(3) . . ?
O1 C13 C2 127.0(3) . . ?
C12 C13 C2 105.6(2) . . ?
C29 C28 H28A 111.6 . . ?
C29 C28 H28B 111.6 . . ?
C27 C28 C29 100.9(3) . . ?
C27 C28 H28A 111.6 . . ?
C27 C28 H28B 111.6 . . ?
H28A C28 H28B 109.4 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
_shelx_res_file
;
srk-sr-617-s1_mo.res created by SHELXL-2014/7
TITL srk-sr-617-s1_mo_a.res in P-1
REM Old TITL SRK-SR-617-S1_Mo in P-1
REM SHELXT solution in P-1
REM R1 0.298, Rweak 0.033, Alpha 0.059, Orientation as input
REM Formula found by SHELXT: C80 O8
CELL 0.71073 12.173223 12.434684 21.227457 106.4226 90.4641 90.8659
ZERR 2 0.000457 0.000408 0.000727 0.003 0.0029 0.0029
LATT 1
SFAC C H O
UNIT 160 176 16
L.S. 100 0 0
PLAN 20
SIZE 0.12 0.15 0.22
TEMP -123.15
BOND $H
list 4
fmap 2 53
ACTA
OMIT -3 50
OMIT 2 0 0
OMIT -1 -2 1
OMIT -1 -2 2
OMIT 0 0 2
OMIT 2 0 1
OMIT -1 -1 1
OMIT 2 -1 2
OMIT 2 -1 1
OMIT 1 0 1
OMIT -2 0 1
OMIT 0 0 3
OMIT 0 -1 2
REM
REM
REM
WGHT 0.059600 1.028700
FVAR 1.85581
O6 3 0.394804 0.376303 0.082829 11.00000 0.02871 0.02529 =
0.03511 0.00999 -0.00008 -0.00556
O8 3 0.103946 -0.126966 0.081831 11.00000 0.02887 0.02706 =
0.03820 0.01273 0.00349 0.00822
O2 3 -0.434211 0.326751 0.428251 11.00000 0.03921 0.02892 =
0.03772 0.00489 -0.00885 0.01363
O7 3 0.264071 -0.066404 0.234815 11.00000 0.04233 0.02946 =
0.03156 0.00213 -0.00150 -0.00008
O4 3 -0.102394 0.852846 0.419331 11.00000 0.03467 0.02395 =
0.03812 0.00902 0.00851 -0.00444
O5 3 0.230348 0.432910 0.231328 11.00000 0.04012 0.02937 =
0.03391 0.00258 0.00325 0.00147
O3 3 -0.260252 0.743655 0.270546 11.00000 0.07377 0.04759 =
0.03606 0.02156 -0.00571 0.01296
O1 3 -0.313218 0.253853 0.268292 11.00000 0.08334 0.04859 =
0.03387 0.02400 -0.00610 -0.01443
C15 1 -0.295421 0.243567 0.513610 11.00000 0.01947 0.02357 =
0.01888 0.00462 0.00151 -0.00048
C20 1 -0.284968 0.359991 0.539120 11.00000 0.02740 0.02611 =
0.02561 0.01165 0.00086 0.00299
AFIX 43
H20 2 -0.279547 0.405212 0.509887 11.00000 -1.20000
AFIX 0
C16 1 -0.302381 0.180768 0.558324 11.00000 0.03443 0.02486 =
0.02317 0.00736 0.00263 -0.00163
AFIX 43
H16 2 -0.309128 0.101444 0.542403 11.00000 -1.20000
AFIX 0
C66 1 0.248901 -0.356587 0.157822 11.00000 0.02653 0.02411 =
0.02491 0.00715 -0.00001 0.00108
AFIX 13
H66 2 0.287082 -0.415236 0.173341 11.00000 -1.20000
AFIX 0
C41 1 0.063342 0.253619 0.190586 11.00000 0.03242 0.03589 =
0.03013 0.01274 0.00508 0.00225
AFIX 137
H41A 2 0.029486 0.325350 0.192231 11.00000 -1.50000
H41B 2 0.071711 0.246938 0.235274 11.00000 -1.50000
H41C 2 0.016488 0.191953 0.164578 11.00000 -1.50000
AFIX 0
C65 1 0.205228 -0.398654 0.086378 11.00000 0.02581 0.02145 =
0.02476 0.00545 -0.00137 -0.00153
AFIX 13
H65 2 0.245233 -0.464863 0.058924 11.00000 -1.20000
AFIX 0
C11 1 -0.415842 0.209941 0.410678 11.00000 0.02576 0.02498 =
0.01805 0.00512 -0.00574 0.00459
C18 1 -0.290958 0.346556 0.650240 11.00000 0.02550 0.03188 =
0.02395 0.00140 0.00139 0.00425
AFIX 43
H18 2 -0.290810 0.381612 0.696233 11.00000 -1.20000
AFIX 0
C12 1 -0.420409 0.158864 0.334142 11.00000 0.02872 0.03166 =
0.02546 0.00889 -0.00281 0.00090
AFIX 13
H12 2 -0.489411 0.177514 0.313917 11.00000 -1.20000
AFIX 0
C74 1 0.241612 -0.157217 0.196641 11.00000 0.03515 0.02456 =
0.02117 0.00474 0.00410 -0.00096
C70 1 0.024344 -0.318938 0.073998 11.00000 0.02254 0.03505 =
0.02617 0.00796 -0.00242 -0.00282
AFIX 23
H70A 2 0.010223 -0.333641 0.026290 11.00000 -1.20000
H70B 2 -0.044966 -0.297765 0.098079 11.00000 -1.20000
AFIX 0
C62 1 0.321172 -0.248069 0.163755 11.00000 0.02222 0.02850 =
0.01902 0.00626 -0.00431 -0.00199
C17 1 -0.299683 0.231671 0.626285 11.00000 0.03536 0.03396 =
0.01948 0.00881 0.00237 0.00119
AFIX 43
H17 2 -0.303876 0.186876 0.655803 11.00000 -1.20000
AFIX 0
C77 1 0.216910 -0.345856 -0.148880 11.00000 0.02804 0.04129 =
0.01918 0.00993 -0.00168 -0.00582
AFIX 43
H77 2 0.219925 -0.357281 -0.195011 11.00000 -1.20000
AFIX 0
C79 1 0.199647 -0.419197 -0.055789 11.00000 0.02558 0.02463 =
0.02590 0.00903 -0.00197 0.00038
AFIX 43
H79 2 0.188916 -0.481857 -0.039137 11.00000 -1.20000
AFIX 0
C50 1 0.473840 0.187446 0.077835 11.00000 0.02339 0.03366 =
0.03038 0.00664 0.00154 0.00120
AFIX 23
H50A 2 0.542116 0.211537 0.104009 11.00000 -1.20000
H50B 2 0.490108 0.173086 0.030586 11.00000 -1.20000
AFIX 0
C51 1 0.383077 0.273161 0.099353 11.00000 0.02605 0.02270 =
0.02299 0.00637 -0.00138 0.00081
C80 1 0.212525 -0.312672 -0.012069 11.00000 0.01861 0.02784 =
0.02486 0.00833 -0.00089 0.00031
C24 1 -0.192201 0.690792 0.441203 11.00000 0.02058 0.02506 =
0.02154 0.00910 0.00280 0.00564
C23 1 -0.305686 0.696979 0.411923 11.00000 0.02420 0.03160 =
0.02669 0.00861 0.00240 0.00192
AFIX 23
H23A 2 -0.322924 0.774863 0.412636 11.00000 -1.20000
H23B 2 -0.363203 0.668109 0.435917 11.00000 -1.20000
AFIX 0
C5 1 -0.305414 0.061098 0.417356 11.00000 0.02877 0.02166 =
0.02512 0.00665 0.00169 -0.00012
AFIX 13
H5 2 -0.253627 0.025232 0.441815 11.00000 -1.20000
AFIX 0
C31 1 -0.097731 0.733752 0.403694 11.00000 0.02446 0.02082 =
0.02105 0.00440 -0.00071 -0.00120
C4 1 -0.301405 0.189495 0.440297 11.00000 0.01941 0.02257 =
0.02736 0.00807 0.00154 -0.00124
C63 1 0.325753 -0.239712 0.092594 11.00000 0.02870 0.02156 =
0.02358 0.00454 -0.00038 -0.00292
AFIX 23
H63A 2 0.331584 -0.160546 0.091925 11.00000 -1.20000
H63B 2 0.388934 -0.281179 0.069024 11.00000 -1.20000
AFIX 0
C42 1 0.175103 0.248392 0.159187 11.00000 0.01856 0.02398 =
0.02485 0.00607 0.00429 0.00197
C7 1 -0.397980 0.031121 0.313923 11.00000 0.03292 0.02987 =
0.02297 0.00827 -0.00215 -0.00442
AFIX 13
H7 2 -0.401091 -0.003400 0.265284 11.00000 -1.20000
AFIX 0
C10 1 -0.491317 0.138216 0.440563 11.00000 0.02160 0.04844 =
0.02366 0.00450 0.00210 -0.00436
AFIX 23
H10A 2 -0.566008 0.130147 0.420796 11.00000 -1.20000
H10B 2 -0.496305 0.169547 0.488800 11.00000 -1.20000
AFIX 0
C48 1 0.419708 0.083787 0.092453 11.00000 0.02934 0.02900 =
0.03232 0.01041 0.00456 0.01011
AFIX 13
H48 2 0.446488 0.010801 0.063794 11.00000 -1.20000
AFIX 0
C55 1 0.290028 0.185722 -0.013206 11.00000 0.01803 0.02462 =
0.02185 0.00403 0.00133 0.00201
C61 1 0.431722 -0.239892 0.198534 11.00000 0.03465 0.03589 =
0.02800 0.00505 -0.00230 -0.00442
AFIX 137
H61A 2 0.421428 -0.250493 0.242143 11.00000 -1.50000
H61B 2 0.465187 -0.165854 0.203114 11.00000 -1.50000
H61C 2 0.479929 -0.298050 0.172800 11.00000 -1.50000
AFIX 0
C67 1 0.141422 -0.316147 0.194354 11.00000 0.02872 0.03194 =
0.01931 0.00649 -0.00062 -0.00370
AFIX 13
H67 2 0.148647 -0.303067 0.242913 11.00000 -1.20000
AFIX 0
C35 1 -0.186959 0.744556 0.515336 11.00000 0.02033 0.02681 =
0.02717 0.01117 0.00125 0.00095
C69 1 0.077742 -0.420444 0.090152 11.00000 0.02790 0.02730 =
0.03032 0.00987 -0.00279 -0.00472
AFIX 13
H69 2 0.052002 -0.494472 0.060641 11.00000 -1.20000
AFIX 0
C3 1 -0.204796 0.220942 0.402471 11.00000 0.02679 0.03050 =
0.02861 0.00835 0.00343 -0.00616
AFIX 23
H3A 2 -0.133466 0.206158 0.420863 11.00000 -1.20000
H3B 2 -0.206969 0.300839 0.403199 11.00000 -1.20000
AFIX 0
C64 1 0.217138 -0.293261 0.062046 11.00000 0.02788 0.02052 =
0.01906 0.00560 -0.00054 0.00040
C68 1 0.058788 -0.408013 0.162975 11.00000 0.02951 0.03528 =
0.03187 0.01289 -0.00206 -0.00609
AFIX 23
H68A 2 -0.017232 -0.385065 0.175804 11.00000 -1.20000
H68B 2 0.074565 -0.478255 0.174275 11.00000 -1.20000
AFIX 0
C58 1 0.291663 0.150805 -0.150283 11.00000 0.03210 0.03601 =
0.02147 0.00898 0.00183 0.00632
AFIX 43
H58 2 0.290734 0.138610 -0.196531 11.00000 -1.20000
AFIX 0
C39 1 -0.210044 0.905644 0.609609 11.00000 0.02565 0.02554 =
0.02679 0.00347 0.00262 0.00134
AFIX 43
H39 2 -0.227077 0.982664 0.626674 11.00000 -1.20000
AFIX 0
C30 1 0.001379 0.683828 0.428030 11.00000 0.02441 0.04155 =
0.03008 0.00098 0.00132 0.00581
AFIX 23
H30A 2 0.015137 0.718493 0.475536 11.00000 -1.20000
H30B 2 0.068261 0.691664 0.403354 11.00000 -1.20000
AFIX 0
C6 1 -0.280063 0.036033 0.342862 11.00000 0.02840 0.02567 =
0.01475 0.00410 -0.00108 0.00397
AFIX 13
H6 2 -0.237834 -0.034105 0.324726 11.00000 -1.20000
AFIX 0
C38 1 -0.184069 0.843362 0.652457 11.00000 0.03565 0.03472 =
0.02256 0.00365 0.00293 0.00608
AFIX 43
H38 2 -0.182940 0.876948 0.698604 11.00000 -1.20000
AFIX 0
C75 1 0.226285 -0.222585 -0.039189 11.00000 0.02934 0.02416 =
0.03125 0.00785 -0.00171 -0.00349
AFIX 43
H75 2 0.235165 -0.148683 -0.010773 11.00000 -1.20000
AFIX 0
C59 1 0.307680 0.062595 -0.123863 11.00000 0.03595 0.02683 =
0.03044 0.00616 0.00890 0.00767
AFIX 43
H59 2 0.318696 -0.010546 -0.152191 11.00000 -1.20000
AFIX 0
C40 1 -0.211430 0.857135 0.542622 11.00000 0.02440 0.02451 =
0.02789 0.00767 0.00406 0.00251
AFIX 43
H40 2 -0.229519 0.901574 0.514367 11.00000 -1.20000
AFIX 0
C56 1 0.275268 0.274740 -0.040872 11.00000 0.02951 0.02473 =
0.02968 0.00939 0.00375 0.00529
AFIX 43
H56 2 0.263938 0.348022 -0.012805 11.00000 -1.20000
AFIX 0
C29 1 -0.036335 0.559819 0.413555 11.00000 0.03693 0.03575 =
0.03056 0.00832 -0.00190 0.01590
AFIX 13
H29 2 -0.002481 0.520347 0.443711 11.00000 -1.20000
AFIX 0
C33 1 -0.226675 0.692055 0.307330 11.00000 0.04579 0.03143 =
0.01467 0.00433 -0.00515 0.00724
C22 1 -0.295541 0.621079 0.340777 11.00000 0.02684 0.03409 =
0.03180 0.00930 -0.00519 -0.00003
C72 1 0.128480 -0.205726 0.174738 11.00000 0.02675 0.03100 =
0.02236 0.00766 0.00080 0.00179
AFIX 13
H72 2 0.068677 -0.157978 0.199398 11.00000 -1.20000
AFIX 0
C76 1 0.227151 -0.239324 -0.106182 11.00000 0.03639 0.03730 =
0.02760 0.01790 0.00082 -0.00364
AFIX 43
H76 2 0.234896 -0.176743 -0.123211 11.00000 -1.20000
AFIX 0
C78 1 0.202158 -0.435774 -0.123229 11.00000 0.03499 0.02834 =
0.02325 0.00349 0.00000 -0.00322
AFIX 43
H78 2 0.193688 -0.509412 -0.152035 11.00000 -1.20000
AFIX 0
C27 1 -0.107195 0.550390 0.309487 11.00000 0.03826 0.02862 =
0.02131 0.00395 0.00227 0.00626
AFIX 13
H27 2 -0.113364 0.514998 0.261009 11.00000 -1.20000
AFIX 0
C45 1 0.367735 0.297355 0.175449 11.00000 0.02477 0.02749 =
0.01914 0.00162 -0.00035 -0.00218
AFIX 13
H45 2 0.427340 0.347025 0.201463 11.00000 -1.20000
AFIX 0
C32 1 -0.109676 0.680805 0.328548 11.00000 0.03536 0.03254 =
0.02878 0.01161 0.00861 0.00030
AFIX 13
H32 2 -0.055223 0.712839 0.303436 11.00000 -1.20000
AFIX 0
C8 1 -0.462389 -0.036178 0.351226 11.00000 0.03792 0.03161 =
0.03176 0.00451 0.00654 -0.01160
AFIX 23
H8A 2 -0.439243 -0.115292 0.339443 11.00000 -1.20000
H8B 2 -0.542481 -0.033531 0.343487 11.00000 -1.20000
AFIX 0
C53 1 0.172873 0.255498 0.087516 11.00000 0.02045 0.02375 =
0.02203 0.00516 0.00053 0.00315
AFIX 23
H53A 2 0.110328 0.211382 0.062412 11.00000 -1.20000
H53B 2 0.167601 0.334214 0.086217 11.00000 -1.20000
AFIX 0
C52 1 0.282266 0.205562 0.060387 11.00000 0.02209 0.01904 =
0.02057 0.00565 -0.00144 0.00288
C71 1 0.114961 -0.229624 0.098637 11.00000 0.02450 0.02324 =
0.03014 0.00979 -0.00022 0.00053
C57 1 0.276889 0.257897 -0.108190 11.00000 0.03460 0.03405 =
0.02973 0.01862 0.00642 0.00834
AFIX 43
H57 2 0.267896 0.319587 -0.125733 11.00000 -1.20000
AFIX 0
C60 1 0.307846 0.079829 -0.055976 11.00000 0.03010 0.02653 =
0.02236 0.00783 0.00100 0.00379
AFIX 43
H60 2 0.320299 0.018412 -0.038666 11.00000 -1.20000
AFIX 0
C9 1 -0.430350 0.026069 0.421716 11.00000 0.03899 0.02916 =
0.02026 0.00460 0.00311 -0.01098
AFIX 13
H9 2 -0.442605 -0.019400 0.453163 11.00000 -1.20000
AFIX 0
C36 1 -0.160805 0.682969 0.558679 11.00000 0.03377 0.02803 =
0.03028 0.00880 -0.00011 0.00759
AFIX 43
H36 2 -0.143162 0.606104 0.541632 11.00000 -1.20000
AFIX 0
C19 1 -0.282366 0.410719 0.606424 11.00000 0.02617 0.02350 =
0.03162 0.00568 -0.00254 0.00135
AFIX 43
H19 2 -0.274651 0.489933 0.622640 11.00000 -1.20000
AFIX 0
C47 1 0.292524 0.100374 0.084881 11.00000 0.02725 0.01880 =
0.02512 0.00563 -0.00170 -0.00010
AFIX 13
H47 2 0.253146 0.032631 0.056402 11.00000 -1.20000
AFIX 0
C73 1 0.000227 -0.074581 0.094586 11.00000 0.03919 0.03689 =
0.05669 0.01031 0.00016 0.01135
AFIX 137
H73A 2 -0.057664 -0.126870 0.071464 11.00000 -1.50000
H73B 2 0.000241 -0.007360 0.079171 11.00000 -1.50000
H73C 2 -0.013370 -0.053412 0.141911 11.00000 -1.50000
AFIX 0
C26 1 -0.211277 0.530837 0.346657 11.00000 0.03087 0.02736 =
0.03026 0.00876 0.00430 -0.00037
AFIX 13
H26 2 -0.241161 0.452238 0.331883 11.00000 -1.20000
AFIX 0
C54 1 0.500019 0.430524 0.096298 11.00000 0.04182 0.03722 =
0.05806 0.01481 0.00373 -0.01359
AFIX 137
H54A 2 0.556269 0.380262 0.072103 11.00000 -1.50000
H54B 2 0.516084 0.449149 0.143508 11.00000 -1.50000
H54C 2 0.499971 0.499401 0.082535 11.00000 -1.50000
AFIX 0
C46 1 0.254411 0.342950 0.193946 11.00000 0.03316 0.02709 =
0.02198 0.00908 0.00157 0.00147
C37 1 -0.159832 0.731116 0.626377 11.00000 0.04960 0.03851 =
0.02444 0.01438 0.00260 0.00739
AFIX 43
H37 2 -0.142474 0.686825 0.654836 11.00000 -1.20000
AFIX 0
C49 1 0.435837 0.097451 0.166180 11.00000 0.02982 0.03659 =
0.03343 0.01702 -0.00216 0.00646
AFIX 23
H49A 2 0.419173 0.026746 0.177179 11.00000 -1.20000
H49B 2 0.511465 0.123269 0.181133 11.00000 -1.20000
AFIX 0
C43 1 0.245834 0.142347 0.155166 11.00000 0.02319 0.02617 =
0.02808 0.01044 0.00053 -0.00045
AFIX 13
H43 2 0.206154 0.082780 0.169793 11.00000 -1.20000
AFIX 0
C2 1 -0.224061 0.142812 0.332092 11.00000 0.02841 0.03558 =
0.01879 0.00386 0.00473 -0.00877
C25 1 -0.165365 0.565352 0.417740 11.00000 0.03271 0.02734 =
0.02239 0.00960 0.00058 0.00471
AFIX 13
H25 2 -0.197589 0.520831 0.445837 11.00000 -1.20000
AFIX 0
C44 1 0.352231 0.186742 0.195237 11.00000 0.02899 0.03468 =
0.02009 0.01012 -0.00214 0.00249
AFIX 13
H44 2 0.342921 0.199878 0.243574 11.00000 -1.20000
AFIX 0
C13 1 -0.318530 0.196151 0.306116 11.00000 0.05297 0.02629 =
0.01417 0.00498 -0.00064 -0.00821
C28 1 -0.016269 0.502424 0.341021 11.00000 0.03750 0.03428 =
0.03806 0.00363 0.00376 0.01185
AFIX 23
H28A 2 0.056957 0.522592 0.327361 11.00000 -1.20000
H28B 2 -0.023399 0.419847 0.330830 11.00000 -1.20000
AFIX 0
C14 1 -0.542194 0.360634 0.415148 11.00000 0.04444 0.05017 =
0.05906 0.01575 -0.00232 0.02381
AFIX 137
H14A 2 -0.553651 0.344346 0.367602 11.00000 -1.50000
H14B 2 -0.549480 0.441282 0.435790 11.00000 -1.50000
H14C 2 -0.597183 0.319409 0.433104 11.00000 -1.50000
AFIX 0
C21 1 -0.404599 0.577367 0.306145 11.00000 0.04024 0.06026 =
0.03991 0.00969 -0.01161 -0.00438
AFIX 137
H21A 2 -0.445050 0.535857 0.331777 11.00000 -1.50000
H21B 2 -0.390354 0.527518 0.262294 11.00000 -1.50000
H21C 2 -0.448339 0.640693 0.302154 11.00000 -1.50000
AFIX 0
C1 1 -0.122590 0.125450 0.288827 11.00000 0.03846 0.06580 =
0.03158 -0.00054 0.01486 -0.01745
AFIX 137
H1A 2 -0.098745 0.197342 0.282605 11.00000 -1.50000
H1B 2 -0.140539 0.072446 0.246060 11.00000 -1.50000
H1C 2 -0.063342 0.095415 0.310040 11.00000 -1.50000
AFIX 0
C34 1 -0.006425 0.909307 0.405825 11.00000 0.04530 0.03634 =
0.07210 0.01543 0.01794 -0.01425
AFIX 137
H34A 2 0.009787 0.882425 0.358884 11.00000 -1.50000
H34B 2 0.055839 0.894084 0.431382 11.00000 -1.50000
H34C 2 -0.018962 0.990207 0.417928 11.00000 -1.50000
AFIX 0
HKLF 4
REM srk-sr-617-s1_mo_a.res in P-1
REM R1 = 0.0689 for 6578 Fo > 4sig(Fo) and 0.1132 for all 10620 data
REM 801 parameters refined using 0 restraints
END
WGHT 0.0597 1.0162
REM Highest difference peak 0.294, deepest hole -0.335, 1-sigma level 0.081
Q1 1 0.0000 1.0000 0.5000 10.50000 0.05 0.29
Q2 1 -0.0020 0.2254 0.0400 11.00000 0.05 0.29
Q3 1 -0.4876 0.2015 0.2648 11.00000 0.05 0.28
Q4 1 0.1843 -0.3243 0.1814 11.00000 0.05 0.28
Q5 1 -0.0420 0.9553 0.3179 11.00000 0.05 0.27
Q6 1 -0.2321 0.3073 0.4188 11.00000 0.05 0.27
Q7 1 -0.1358 -0.0481 0.3038 11.00000 0.05 0.27
Q8 1 -0.3577 0.4384 0.5196 11.00000 0.05 0.26
Q9 1 0.1012 -0.2916 -0.0613 11.00000 0.05 0.26
Q10 1 0.1663 -0.0346 0.1748 11.00000 0.05 0.26
Q11 1 -0.1253 0.1805 0.4195 11.00000 0.05 0.26
Q12 1 0.0390 1.0622 0.4771 11.00000 0.05 0.25
Q13 1 -0.5414 0.6566 0.4205 11.00000 0.05 0.25
Q14 1 -0.2528 0.2130 0.4250 11.00000 0.05 0.25
Q15 1 0.0594 -0.1828 0.0144 11.00000 0.05 0.25
Q16 1 0.0560 0.1202 0.3443 11.00000 0.05 0.25
Q17 1 0.1831 0.4163 0.0429 11.00000 0.05 0.25
Q18 1 0.0923 0.0257 0.2139 11.00000 0.05 0.25
Q19 1 -0.1251 0.2575 0.4139 11.00000 0.05 0.24
Q20 1 -0.3689 0.4378 0.7395 11.00000 0.05 0.24
;
_shelx_res_checksum 58147
_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 1.700
_oxdiff_exptl_absorpt_empirical_full_min 0.486
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM in Hexane'
#######################################################################
#
# 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_SRK-SR-617-S2_Mo
_database_code_depnum_ccdc_archive 'CCDC 1908339'
loop_
_audit_author_name
_audit_author_address
'Darshan S Mhatre'
;IIT Bombay Powai India
India
;
_audit_update_record
;
2019-04-05 deposited with the CCDC. 2020-01-22 downloaded from the CCDC.
;
_audit_creation_date 2018-12-22
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety 'C14 H18 O3'
_chemical_formula_sum 'C14 H18 O3'
_chemical_formula_weight 234.30
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_symmetry_Int_Tables_number 14
_cell_length_a 6.5860(4)
_cell_length_b 17.7133(10)
_cell_length_c 10.0216(8)
_cell_angle_alpha 90
_cell_angle_beta 92.235(7)
_cell_angle_gamma 90
_cell_volume 1168.22(13)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 2280
_cell_measurement_temperature 150
_cell_measurement_theta_max 30.4990
_cell_measurement_theta_min 2.2810
_exptl_absorpt_coefficient_mu 0.092
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.78346
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.3320
_exptl_crystal_description block
_exptl_crystal_F_000 504.2777
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.08
_diffrn_reflns_av_R_equivalents 0.0517
_diffrn_reflns_av_unetI/netI 0.0910
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 25
_diffrn_reflns_limit_k_min -22
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 6157
_diffrn_reflns_theta_full 24.9989
_diffrn_reflns_theta_max 25.00
_diffrn_reflns_theta_min 2.30
_diffrn_ambient_temperature 150
_diffrn_detector 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9683
_diffrn_measured_fraction_theta_max 0.9683
_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 -110.00 53.00 0.50 8.00 -- -20.00 0.00 -36.00 326
2 \w -60.00 -20.50 0.50 8.00 -- -20.00 -72.00-108.00 79
;
_diffrn_measurement_device 'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0506165000
_diffrn_orient_matrix_UB_12 0.0003221000
_diffrn_orient_matrix_UB_13 0.0611985000
_diffrn_orient_matrix_UB_21 -0.0282291000
_diffrn_orient_matrix_UB_22 -0.0382851000
_diffrn_orient_matrix_UB_23 -0.0099677000
_diffrn_orient_matrix_UB_31 0.0908890000
_diffrn_orient_matrix_UB_32 -0.0117032000
_diffrn_orient_matrix_UB_33 0.0342508000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage 0.0
_reflns_limit_h_max 7
_reflns_limit_h_min -7
_reflns_limit_k_max 20
_reflns_limit_k_min 0
_reflns_limit_l_max 11
_reflns_limit_l_min 0
_reflns_number_gt 1497
_reflns_number_total 1987
_reflns_odcompleteness_completeness 83.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 31.12
_reflns_threshold_expression I>=2u(I)
_computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max 0.3441
_refine_diff_density_min -0.3286
_refine_diff_density_rms 0.0901
_refine_ls_d_res_high 0.8409
_refine_ls_d_res_low 8.8567
_refine_ls_goodness_of_fit_ref 1.0410
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_constraints 29
_refine_ls_number_parameters 157
_refine_ls_number_reflns 1987
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0777
_refine_ls_R_factor_gt 0.0558
_refine_ls_restrained_S_all 1.0410
_refine_ls_shift/su_max 0.0001
_refine_ls_shift/su_mean 0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.4838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1268
_refine_ls_wR_factor_ref 0.1468
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
C7(H7), C9(H9), C11(H11), C4(H4), C3(H3), C6(H6), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
C8(H8a,H8b)
2.c Idealised Me refined as rotating group:
C1(H1a,H1b,H1c), C12(H12a,H12b,H12c), C13(H13a,H13b,H13c)
;
_atom_sites_solution_primary dual
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_refinement_flags_posn
O3 O 0.3519(2) 0.79634(9) 0.75074(18) 0.0273(5) Uani 1.000000 .
O1 O 0.5134(2) 0.64733(10) 0.95884(18) 0.0284(5) Uani 1.000000 .
O2 O 0.6500(2) 0.74243(9) 0.70481(18) 0.0265(5) Uani 1.000000 .
C8 C 0.1081(4) 0.61076(15) 0.5008(3) 0.0266(6) Uani 1.000000 .
H8a H -0.0302(4) 0.58904(15) 0.4912(3) 0.0320(7) Uiso 1.000000 R
H8b H 0.1522(4) 0.62947(15) 0.4135(3) 0.0320(7) Uiso 1.000000 R
C14 C 0.4462(4) 0.74734(14) 0.6971(3) 0.0218(6) Uani 1.000000 .
C7 C 0.1267(3) 0.67117(14) 0.6116(2) 0.0229(6) Uani 1.000000 .
H7 H 0.0391(3) 0.71672(14) 0.5964(2) 0.0275(7) Uiso 1.000000 R
C10 C 0.3833(4) 0.62644(13) 0.8778(3) 0.0224(6) Uani 1.000000 .
C9 C 0.3574(3) 0.68618(13) 0.6091(2) 0.0211(6) Uani 1.000000 .
H9 H 0.3848(3) 0.70144(13) 0.5154(2) 0.0253(7) Uiso 1.000000 R
C11 C 0.1616(3) 0.65277(14) 0.8738(3) 0.0240(6) Uani 1.000000 .
H11 H 0.1529(3) 0.70902(14) 0.8796(3) 0.0288(7) Uiso 1.000000 R
C1 C 0.5572(4) 0.50517(15) 0.8025(3) 0.0304(7) Uani 1.000000 .
H1a H 0.6913(8) 0.52607(16) 0.8273(17) 0.0456(10) Uiso 1.000000 GR
H1b H 0.5063(14) 0.4765(6) 0.8779(11) 0.0456(10) Uiso 1.000000 GR
H1c H 0.568(2) 0.4717(6) 0.7253(6) 0.0456(10) Uiso 1.000000 GR
C4 C 0.2604(4) 0.55669(14) 0.5673(3) 0.0260(6) Uani 1.000000 .
H4 H 0.2936(4) 0.50939(14) 0.5182(3) 0.0312(7) Uiso 1.000000 R
C12 C 0.0562(4) 0.61540(16) 0.9896(3) 0.0311(7) Uani 1.000000 .
H12a H 0.068(2) 0.56042(16) 0.9823(9) 0.0467(10) Uiso 1.000000 GR
H12b H 0.1204(16) 0.6322(7) 1.0743(3) 0.0467(10) Uiso 1.000000 GR
H12c H -0.0877(7) 0.6296(7) 0.9866(10) 0.0467(10) Uiso 1.000000 GR
C13 C 0.7503(4) 0.80046(15) 0.7848(3) 0.0349(7) Uani 1.000000 .
H13a H 0.701(2) 0.85018(16) 0.7557(12) 0.0523(11) Uiso 1.000000 GR
H13b H 0.721(2) 0.7929(6) 0.8790(4) 0.0523(11) Uiso 1.000000 GR
H13c H 0.8974(4) 0.7976(7) 0.7739(14) 0.0523(11) Uiso 1.000000 GR
C2 C 0.4110(3) 0.56916(13) 0.7672(2) 0.0226(6) Uani 1.000000 .
C3 C 0.4428(3) 0.60534(13) 0.6262(3) 0.0218(6) Uani 1.000000 .
H3 H 0.5777(3) 0.59586(13) 0.5868(3) 0.0262(7) Uiso 1.000000 R
C6 C 0.0783(3) 0.62427(14) 0.7371(3) 0.0236(6) Uani 1.000000 .
H6 H -0.0711(3) 0.61467(14) 0.7399(3) 0.0283(7) Uiso 1.000000 R
C5 C 0.1945(4) 0.54891(14) 0.7133(3) 0.0247(6) Uani 1.000000 .
H5 H 0.1322(4) 0.50037(14) 0.7420(3) 0.0296(7) Uiso 1.000000 R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O3 0.0300(9) 0.0242(9) 0.0280(11) 0.0027(8) 0.0063(8) -0.0011(8)
O1 0.0280(10) 0.0337(10) 0.0234(11) -0.0008(8) -0.0012(8) -0.0016(8)
O2 0.0232(9) 0.0251(9) 0.0311(11) -0.0011(7) 0.0011(8) -0.0040(8)
C8 0.0258(13) 0.0328(14) 0.0213(15) -0.0034(11) 0.0002(11) -0.0014(12)
C14 0.0244(13) 0.0237(13) 0.0175(14) 0.0003(10) 0.0034(11) 0.0054(11)
C7 0.0217(13) 0.0288(13) 0.0183(14) -0.0006(10) 0.0003(11) -0.0002(11)
C10 0.0261(13) 0.0234(13) 0.0180(14) -0.0025(10) 0.0038(11) 0.0073(10)
C9 0.0255(13) 0.0207(12) 0.0172(14) 0.0008(10) 0.0031(11) 0.0010(10)
C11 0.0227(12) 0.0255(13) 0.0242(15) 0.0008(10) 0.0053(11) 0.0000(11)
C1 0.0324(14) 0.0261(14) 0.0326(16) 0.0015(11) -0.0004(12) 0.0048(12)
C4 0.0292(13) 0.0250(13) 0.0238(15) -0.0034(11) 0.0021(11) -0.0025(11)
C12 0.0314(14) 0.0385(15) 0.0240(16) -0.0038(12) 0.0082(12) -0.0016(12)
C13 0.0281(14) 0.0355(15) 0.0406(19) -0.0061(12) -0.0023(13) -0.0121(14)
C2 0.0225(12) 0.0234(13) 0.0221(14) 0.0003(10) 0.0024(11) 0.0058(11)
C3 0.0224(12) 0.0222(12) 0.0213(14) -0.0007(10) 0.0064(11) -0.0019(11)
C6 0.0183(11) 0.0301(14) 0.0224(15) -0.0020(10) 0.0026(10) -0.0016(11)
C5 0.0270(13) 0.0235(13) 0.0237(15) -0.0048(10) 0.0025(11) 0.0008(11)
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
O3 C14 1.206(3) . ?
O1 C10 1.215(3) . ?
O2 C14 1.344(3) . ?
O2 C13 1.447(3) . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C8 C7 1.543(3) . ?
C8 C4 1.522(3) . ?
C14 C9 1.501(3) . ?
C7 H7 1.0000 . ?
C7 C9 1.544(3) . ?
C7 C6 1.551(3) . ?
C10 C11 1.532(3) . ?
C10 C2 1.519(3) . ?
C9 H9 1.0000 . ?
C9 C3 1.546(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.526(3) . ?
C11 C6 1.540(3) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C1 C2 1.520(3) . ?
C4 H4 1.0000 . ?
C4 C3 1.574(3) . ?
C4 C5 1.548(4) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C2 C3 1.573(3) . ?
C2 C5 1.547(3) . ?
C3 H3 1.0000 . ?
C6 H6 1.0000 . ?
C6 C5 1.562(3) . ?
C5 H5 1.0000 . ?
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
C13 O2 C14 114.77(19) . . ?
H8b C8 H8a 110.2 . . ?
C7 C8 H8a 112.72(12) . . ?
C7 C8 H8b 112.72(13) . . ?
C4 C8 H8a 112.72(13) . . ?
C4 C8 H8b 112.72(14) . . ?
C4 C8 C7 95.10(19) . . ?
O2 C14 O3 123.5(2) . . ?
C9 C14 O3 125.8(2) . . ?
C9 C14 O2 110.6(2) . . ?
H7 C7 C8 114.86(13) . . ?
C9 C7 C8 99.11(19) . . ?
C9 C7 H7 114.86(13) . . ?
C6 C7 C8 101.49(19) . . ?
C6 C7 H7 114.86(13) . . ?
C6 C7 C9 109.82(18) . . ?
C11 C10 O1 124.8(2) . . ?
C2 C10 O1 126.1(2) . . ?
C2 C10 C11 109.0(2) . . ?
C7 C9 C14 118.4(2) . . ?
H9 C9 C14 106.01(13) . . ?
H9 C9 C7 106.01(13) . . ?
C3 C9 C14 118.15(19) . . ?
C3 C9 C7 101.13(19) . . ?
C3 C9 H9 106.01(13) . . ?
H11 C11 C10 111.03(13) . . ?
C12 C11 C10 108.0(2) . . ?
C12 C11 H11 111.03(14) . . ?
C6 C11 C10 103.3(2) . . ?
C6 C11 H11 111.03(13) . . ?
C6 C11 C12 112.2(2) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
H4 C4 C8 117.70(14) . . ?
C3 C4 C8 107.5(2) . . ?
C3 C4 H4 117.70(13) . . ?
C5 C4 C8 105.4(2) . . ?
C5 C4 H4 117.70(13) . . ?
C5 C4 C3 86.14(18) . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 O2 109.5 . . ?
H13b C13 O2 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 O2 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
C1 C2 C10 114.9(2) . . ?
C3 C2 C10 114.05(19) . . ?
C3 C2 C1 114.1(2) . . ?
C5 C2 C10 105.93(19) . . ?
C5 C2 C1 118.4(2) . . ?
C5 C2 C3 86.22(18) . . ?
C4 C3 C9 101.33(18) . . ?
C2 C3 C9 114.6(2) . . ?
C2 C3 C4 89.27(18) . . ?
H3 C3 C9 115.92(13) . . ?
H3 C3 C4 115.92(13) . . ?
H3 C3 C2 115.92(12) . . ?
C11 C6 C7 117.92(19) . . ?
H6 C6 C7 110.34(12) . . ?
H6 C6 C11 110.34(12) . . ?
C5 C6 C7 102.49(19) . . ?
C5 C6 C11 104.85(19) . . ?
C5 C6 H6 110.34(12) . . ?
C2 C5 C4 91.19(18) . . ?
C6 C5 C4 103.1(2) . . ?
C6 C5 C2 101.47(19) . . ?
H5 C5 C4 118.80(13) . . ?
H5 C5 C2 118.80(13) . . ?
H5 C5 C6 118.80(13) . . ?
_iucr_refine_fcf_details
;
data_SRK-SR-617-S2_Mo_CCDC1
_computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)'
_shelx_refln_list_code 4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
_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'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_Int_Tables_number 14
_cell_length_a 6.5860(4)
_cell_length_b 17.7133(10)
_cell_length_c 10.0216(8)
_cell_angle_alpha 90
_cell_angle_beta 92.235(7)
_cell_angle_gamma 90
_cell_volume 1168.22(13)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_F_squared_weight
_refln_observed_status
-7 0 2 13.470 5.833 5.124 75.394 o
-7 0 4 452.484 530.500 46.123 0.744 o
-7 1 1 0.064 0.140 1.895 663.790 o
-7 1 2 54.559 64.573 13.085 11.373 o
-7 1 3 56.262 49.580 12.063 13.190 o
-7 1 4 36.487 24.683 6.590 38.137 o
-7 1 5 134.544 130.964 16.899 5.762 o
-7 2 1 22.298 21.845 5.757 52.744 o
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4 7 3 191.414 189.165 26.243 2.619 o
4 7 4 329.490 340.874 27.457 1.795 o
4 7 5 575.601 566.290 36.547 0.838 o
4 7 6 140.560 134.132 18.654 4.935 o
4 7 7 87.015 88.030 15.660 7.613 o
4 7 8 20.732 33.548 10.911 18.066 o
4 7 9 7.752 1.641 2.828 221.581 o
4 8 0 36.139 37.434 4.299 58.371 o
4 8 1 16.791 14.796 2.371 167.218 o
4 8 2 198.949 187.257 7.252 8.211 o
4 8 3 30.769 18.109 4.777 62.852 o
4 8 4 97.433 102.132 12.101 10.393 o
4 8 5 5.428 -0.498 3.084 213.252 o
4 8 6 8.724 1.565 4.031 123.943 o
4 8 7 429.180 409.197 34.705 1.150 o
4 8 8 8.536 8.316 6.035 59.161 o
4 9 0 89.438 64.727 6.459 22.663 o
4 9 1 59.983 46.791 4.598 40.240 o
4 9 2 282.637 324.203 17.211 3.097 o
4 9 3 22.550 16.588 2.593 131.818 o
4 9 4 11.927 19.014 5.486 63.838 o
4 9 5 323.758 338.669 23.404 2.147 o
4 9 6 231.894 252.078 27.578 2.202 o
4 9 7 9.040 8.423 5.667 65.767 o
4 9 8 7.109 18.826 8.573 30.428 o
4 10 0 85.662 90.001 8.715 16.371 o
4 10 1 11.462 8.769 2.087 243.738 o
4 10 2 150.640 176.555 10.937 8.189 o
4 10 3 35.202 40.897 4.788 52.236 o
4 10 4 9.354 3.111 5.852 63.556 o
4 10 5 1.754 5.781 3.183 206.769 o
4 10 6 69.918 71.884 16.755 7.222 o
4 10 7 15.415 20.734 9.216 25.563 o
4 10 8 13.802 32.677 11.331 17.275 o
4 11 0 647.901 614.942 34.259 0.792 o
4 11 1 285.150 263.652 24.452 2.341 o
4 11 2 164.445 150.150 12.622 7.202 o
4 11 3 130.644 116.680 9.010 11.861 o
4 11 4 371.463 421.506 27.666 1.572 o
4 11 5 288.909 329.699 24.883 2.157 o
4 11 6 13.985 17.630 9.475 24.617 o
4 11 7 36.362 30.764 14.448 10.490 o
4 12 0 5.872 9.176 3.269 169.371 o
4 12 1 9.619 8.565 2.966 177.291 o
4 12 2 41.995 41.186 6.889 32.448 o
4 12 3 108.134 97.453 8.921 13.996 o
4 12 4 7.650 15.215 7.818 36.318 o
4 12 5 1.234 0.717 5.107 90.732 o
4 12 6 40.746 59.894 11.380 14.998 o
4 12 7 58.581 62.428 12.353 12.348 o
4 13 0 83.910 82.340 9.181 15.929 o
4 13 1 4.210 2.096 1.691 524.320 o
4 13 2 55.445 41.017 6.120 33.583 o
4 13 3 7.956 10.469 4.753 88.888 o
4 13 4 19.418 14.104 9.889 22.441 o
4 13 5 1.887 1.961 4.935 95.403 o
4 13 6 44.230 54.010 11.326 15.085 o
4 14 0 106.229 99.768 10.333 12.129 o
4 14 1 3.518 4.687 2.089 382.124 o
4 14 2 8.248 16.889 4.628 88.440 o
4 14 3 8.345 13.900 5.145 75.871 o
4 14 4 19.541 20.361 8.515 28.858 o
4 14 5 11.506 16.518 6.375 50.596 o
4 14 6 10.448 11.953 5.394 69.229 o
4 15 0 15.453 4.653 1.964 238.116 o
4 15 1 1.091 1.414 2.255 425.438 o
4 15 2 84.264 88.779 14.944 8.229 o
4 15 3 48.846 68.510 13.088 11.494 o
4 15 4 19.924 23.651 7.750 33.499 o
4 15 5 25.936 25.662 7.831 31.578 o
4 16 0 80.135 88.950 12.589 10.709 o
4 16 1 44.227 35.873 8.226 25.574 o
4 16 2 26.935 26.553 8.419 27.857 o
4 16 3 36.712 41.330 9.681 20.469 o
4 16 4 41.635 43.339 10.237 18.267 o
4 17 0 10.266 21.460 7.294 39.732 o
4 17 1 9.004 15.120 4.871 81.680 o
4 17 2 7.428 9.837 6.472 52.309 o
4 17 3 38.813 22.794 8.980 23.851 o
4 18 0 0.328 4.413 11.159 19.248 o
5 0 0 22.304 22.247 3.486 97.088 o
5 0 2 2036.660 1974.630 28.859 0.138 o
5 1 0 63.612 50.112 3.811 42.617 o
5 1 1 13.805 9.081 1.808 247.144 o
5 1 2 48.130 36.916 3.110 62.256 o
5 1 3 37.192 38.908 5.837 41.711 o
5 1 4 147.524 131.860 9.734 9.980 o
5 2 0 59.502 61.321 4.532 37.955 o
5 2 1 50.820 51.952 3.451 51.560 o
5 2 2 50.802 44.388 5.148 40.763 o
5 2 3 121.279 109.386 11.039 10.412 o
5 2 4 135.501 118.232 11.254 9.484 o
5 2 5 317.930 298.317 17.549 2.897 o
5 3 0 50.803 42.857 3.780 51.846 o
5 3 1 78.820 78.668 5.274 26.844 o
5 3 2 3.954 0.760 1.580 614.386 o
5 3 3 1579.430 1681.650 48.858 0.183 o
5 3 4 12.296 14.745 4.157 99.361 o
5 3 5 50.569 38.559 7.490 27.736 o
5 4 0 187.774 190.505 9.249 7.677 o
5 4 1 323.554 311.264 10.223 3.694 o
5 4 2 4.946 7.645 2.566 252.867 o
5 4 3 143.107 150.753 13.081 7.459 o
5 4 4 1083.810 1072.900 42.553 0.353 o
5 4 5 6.410 11.802 5.135 78.858 o
5 4 6 270.657 249.686 21.038 2.877 o
5 5 0 919.414 929.883 21.855 0.573 o
5 5 1 23.984 23.793 3.527 92.014 o
5 5 2 5.165 6.672 2.865 217.905 o
5 5 3 301.515 277.258 23.164 2.387 o
5 5 4 289.214 276.658 22.776 2.487 o
5 5 5 8.729 10.435 4.043 113.919 o
5 5 6 129.043 115.273 15.772 6.543 o
5 6 0 102.494 115.251 7.572 15.772 o
5 6 1 27.375 27.950 2.725 101.815 o
5 6 2 184.231 187.868 15.588 5.184 o
5 6 3 2.186 0.999 1.539 743.045 o
5 6 4 18.412 27.793 6.191 47.745 o
5 6 5 346.719 364.647 28.995 1.618 o
5 6 6 11.312 14.933 6.269 52.499 o
5 7 0 1319.460 1251.190 35.762 0.287 o
5 7 1 563.928 522.734 46.649 0.668 o
5 7 2 262.698 278.878 19.827 3.015 o
5 7 3 29.613 32.750 7.327 33.445 o
5 7 4 21.284 20.316 6.336 46.416 o
5 7 5 62.820 57.190 12.632 11.863 o
5 7 6 37.836 28.632 9.179 22.820 o
5 7 7 20.251 13.964 6.888 41.962 o
5 8 0 128.058 123.581 12.404 8.713 o
5 8 1 18.614 11.869 3.441 116.050 o
5 8 2 180.101 214.429 40.370 1.294 o
5 8 3 2.391 -0.437 2.011 500.223 o
5 8 4 41.719 37.761 7.602 28.849 o
5 8 5 1.898 4.325 2.905 246.796 o
5 8 6 4.574 3.759 2.368 310.843 o
5 8 7 3.959 7.005 5.296 78.976 o
5 9 0 331.557 328.102 12.544 3.266 o
5 9 1 256.805 274.988 13.280 4.231 o
5 9 2 365.503 400.631 25.393 1.753 o
5 9 3 21.161 25.451 9.053 25.438 o
5 9 4 171.192 173.649 17.182 4.898 o
5 9 5 45.782 50.685 9.703 19.186 o
5 9 6 21.085 5.326 3.668 109.280 o
5 9 7 56.484 62.646 15.315 8.739 o
5 10 0 3.323 1.248 0.989 1058.880 o
5 10 1 2.878 4.116 3.025 223.736 o
5 10 2 206.818 204.033 18.863 3.897 o
5 10 3 2.185 3.785 2.318 359.153 o
5 10 4 0.108 -2.286 1.527 1019.900 o
5 10 5 152.372 149.463 16.945 5.375 o
5 10 6 0.924 0.132 2.202 466.913 o
5 11 0 127.442 117.331 9.944 11.051 o
5 11 1 26.451 36.544 8.546 26.547 o
5 11 2 313.980 314.389 23.909 2.184 o
5 11 3 3.846 4.638 5.579 72.719 o
5 11 4 142.069 148.824 17.085 5.457 o
5 11 5 16.759 32.398 8.400 29.050 o
5 11 6 0.031 7.784 4.631 106.108 o
5 12 0 0.112 -0.498 1.226 1567.250 o
5 12 1 280.895 292.751 24.514 2.294 o
5 12 2 1.299 2.045 5.694 72.735 o
5 12 3 48.036 40.585 9.090 21.414 o
5 12 4 291.824 349.693 26.792 1.943 o
5 12 5 0.681 9.774 6.312 57.886 o
5 13 0 64.288 68.687 8.729 19.348 o
5 13 1 143.148 165.595 18.216 4.901 o
5 13 2 121.190 131.077 15.999 6.417 o
5 13 3 29.453 13.945 8.819 26.285 o
5 13 4 13.139 17.869 7.137 40.969 o
5 13 5 15.050 7.364 4.615 86.339 o
5 14 0 15.942 37.096 8.467 28.438 o
5 14 1 0.081 6.644 5.333 81.637 o
5 14 2 30.529 35.593 9.575 21.685 o
5 14 3 70.617 87.852 15.414 8.123 o
5 14 4 25.088 33.558 9.219 23.771 o
5 15 0 232.291 226.407 42.575 1.133 o
5 15 1 1.168 18.815 8.124 34.664 o
5 15 2 21.494 17.054 6.982 40.234 o
5 15 3 65.492 65.397 12.355 12.013 o
5 16 0 17.387 5.180 8.893 27.985 o
5 16 1 5.941 -0.193 6.314 57.674 o
6 0 0 34.996 37.676 6.865 34.733 o
6 0 2 414.325 360.725 30.428 1.399 o
6 1 0 0.527 -0.465 1.810 699.907 o
6 1 1 180.049 175.276 9.039 8.291 o
6 1 2 1.376 0.808 0.709 2230.300 o
6 1 3 0.467 4.435 4.395 119.513 o
6 2 0 302.590 312.361 13.142 3.539 o
6 2 1 484.708 519.849 15.345 1.691 o
6 2 2 0.186 1.659 1.464 975.929 o
6 2 3 24.653 11.322 6.661 43.298 o
6 3 0 54.731 44.874 5.209 38.769 o
6 3 1 4.155 7.744 3.381 170.740 o
6 3 2 305.511 273.500 19.197 2.849 o
6 3 3 28.339 29.726 6.043 44.975 o
6 3 4 3.797 2.392 3.840 147.154 o
6 4 0 64.409 68.761 5.866 29.062 o
6 4 1 204.211 201.477 13.298 5.550 o
6 4 2 126.319 145.270 11.475 9.147 o
6 4 3 109.514 90.260 10.677 11.775 o
6 4 4 8.029 1.004 3.927 131.843 o
6 5 0 55.726 52.519 5.313 36.444 o
6 5 1 35.758 25.913 5.094 52.754 o
6 5 2 25.587 18.934 5.343 57.501 o
6 5 3 13.028 17.225 12.893 13.867 o
6 5 4 71.110 80.523 18.623 5.972 o
6 5 5 4.211 3.818 2.584 276.791 o
6 6 0 183.051 192.707 13.756 5.838 o
6 6 1 309.216 340.649 17.369 2.835 o
6 6 2 35.012 32.299 6.913 35.077 o
6 6 3 20.037 17.895 4.787 71.579 o
6 6 4 2.136 2.088 2.142 428.361 o
6 6 5 6.535 5.857 3.479 157.641 o
6 7 0 151.676 152.395 11.263 8.336 o
6 7 1 99.498 104.611 9.551 13.425 o
6 7 2 66.596 62.530 9.805 16.741 o
6 7 3 0.195 -0.372 3.781 168.003 o
6 7 4 5.862 12.426 6.955 45.942 o
6 7 5 22.794 26.466 12.203 14.826 o
6 7 6 2.616 3.361 5.898 66.647 o
6 8 0 12.479 9.587 8.523 30.651 o
6 8 1 59.853 39.170 18.334 6.476 o
6 8 2 159.075 193.255 18.139 4.607 o
6 8 3 6.826 8.842 4.582 97.150 o
6 8 4 57.035 64.132 12.804 11.695 o
6 8 5 63.816 81.408 19.709 5.473 o
6 9 0 8.879 13.140 5.143 75.765 o
6 9 1 27.715 31.005 8.711 25.939 o
6 9 2 6.284 2.493 5.742 67.987 o
6 9 3 13.556 20.704 6.577 46.450 o
6 9 4 16.133 17.052 5.495 61.559 o
6 9 5 0.668 8.616 7.519 41.468 o
6 10 0 153.946 144.352 19.919 4.328 o
6 10 1 89.371 85.301 24.864 3.493 o
6 10 2 3.834 1.298 3.389 186.057 o
6 10 3 1.483 7.151 5.781 68.754 o
6 10 4 18.361 10.820 5.715 58.434 o
6 11 0 116.947 104.347 16.737 6.288 o
6 11 1 70.308 69.693 12.630 11.360 o
6 11 2 3.935 7.057 3.609 155.416 o
6 11 3 12.937 22.226 6.771 44.195 o
6 11 4 17.841 20.989 16.243 8.796 o
6 12 0 50.297 55.654 10.605 16.288 o
6 12 1 12.954 20.554 7.021 41.807 o
6 12 2 53.022 74.580 13.488 10.722 o
6 12 3 7.678 11.253 5.213 75.957 o
6 13 0 255.928 260.680 23.994 2.523 o
6 13 1 3.555 2.941 2.852 246.310 o
7 0 0 66.485 76.526 15.414 8.314 o
7 0 2 2.412 -0.036 2.958 252.922 o
7 0 4 80.048 118.542 22.364 4.172 o
7 1 0 0.743 1.278 5.337 83.391 o
7 1 1 123.647 140.078 15.158 6.766 o
7 1 2 54.266 80.172 11.871 12.929 o
7 1 3 58.868 92.943 22.344 4.369 o
7 1 4 37.807 46.979 9.899 19.427 o
7 2 0 129.325 115.123 10.390 10.575 o
7 2 1 8.160 3.222 8.415 32.554 o
7 2 2 89.099 84.658 18.039 6.071 o
7 2 3 35.332 49.487 10.211 18.585 o
7 2 4 137.910 166.212 27.523 2.644 o
7 3 0 95.775 84.051 9.193 14.936 o
7 3 1 66.571 87.586 11.990 12.049 o
7 3 2 28.726 29.501 8.113 29.039 o
7 3 3 0.016 6.130 3.926 146.896 o
7 3 4 0.292 -3.431 2.566 361.300 o
7 4 0 7.705 6.354 3.273 167.242 o
7 4 1 4.239 2.455 2.780 252.850 o
7 4 2 20.584 29.849 7.531 34.310 o
7 4 3 2.584 3.384 3.787 153.170 o
7 4 4 127.221 165.154 28.031 2.598 o
7 5 0 10.212 15.082 4.681 85.631 o
7 5 1 8.928 5.496 3.536 146.230 o
7 5 2 12.193 14.632 5.510 64.671 o
7 5 3 0.210 0.860 6.003 66.579 o
7 5 4 3.227 -1.836 4.655 106.155 o
7 6 0 0.062 3.671 3.097 236.286 o
7 6 1 23.524 11.543 4.995 67.257 o
7 6 2 1.259 10.788 8.159 35.077 o
7 6 3 24.626 28.786 8.076 30.005 o
7 7 0 3.101 0.099 5.364 80.966 o
7 7 1 1.732 2.142 2.089 456.843 o
7 7 2 58.422 94.215 20.790 4.971 o
7 7 3 26.119 33.701 13.593 11.958 o
7 8 0 11.095 -0.518 3.254 167.824 o
7 8 1 8.129 7.143 5.349 73.975 o
7 8 2 89.462 108.682 23.009 3.947 o
7 9 0 5.434 6.295 16.724 8.538 o
7 9 1 19.680 19.454 6.581 44.454 o
;
_iucr_refine_instructions_details
;
TITL srk-sr-617-s2_mo_a.res in P2(1)/c
REM Old TITL srk-sr-617-s2_mo_a.res in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.197, Rweak 0.008, Alpha 0.024, Orientation as input
REM Formula found by SHELXT: C14 O3
CELL 0.71073 6.585963 17.713317 10.021585 90 92.235 90
ZERR 4 0.000407 0.001046 0.000768 0 0.007 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H O
UNIT 56 72 12
L.S. 100
PLAN 20
SIZE 0.08 0.15 0.2
TEMP -123.15
BOND $H
list 4
fmap 2
acta
OMIT -3 50
OMIT 0 2 1
OMIT 0 1 2
OMIT 0 0 2
OMIT 0 1 1
OMIT 0 3 1
WGHT 0.062139 0.483846
FVAR 3.776194
REM
REM
REM
O3 3 0.35187 0.79634 0.75074 11.00000 0.03001 0.02423 0.02804 =
-0.00114 0.00630 0.00267
O1 3 0.51337 0.64733 0.95884 11.00000 0.02798 0.03374 0.02337 =
-0.00157 -0.00125 -0.00082
O2 3 0.65004 0.74243 0.70481 11.00000 0.02319 0.02508 0.03113 =
-0.00399 0.00111 -0.00112
C8 1 0.10807 0.61076 0.50082 11.00000 0.02582 0.03278 0.02127 =
-0.00141 0.00020 -0.00341
AFIX 23
H8a 2 -0.03023 0.58904 0.49124 11.00000 -1.20000
H8b 2 0.15221 0.62947 0.41349 11.00000 -1.20000
AFIX 0
C14 1 0.44620 0.74734 0.69709 11.00000 0.02441 0.02369 0.01747 =
0.00542 0.00342 0.00030
C7 1 0.12667 0.67117 0.61162 11.00000 0.02171 0.02877 0.01828 =
-0.00016 0.00034 -0.00055
AFIX 13
H7 2 0.03913 0.71672 0.59639 11.00000 -1.20000
AFIX 0
C10 1 0.38331 0.62644 0.87779 11.00000 0.02609 0.02339 0.01796 =
0.00734 0.00379 -0.00251
C9 1 0.35737 0.68618 0.60910 11.00000 0.02547 0.02072 0.01717 =
0.00101 0.00310 0.00083
AFIX 13
H9 2 0.38480 0.70144 0.51544 11.00000 -1.20000
AFIX 0
C11 1 0.16162 0.65277 0.87379 11.00000 0.02268 0.02547 0.02424 =
0.00002 0.00532 0.00081
AFIX 13
H11 2 0.15287 0.70902 0.87960 11.00000 -1.20000
AFIX 0
C1 1 0.55724 0.50517 0.80254 11.00000 0.03239 0.02614 0.03256 =
0.00476 -0.00038 0.00147
AFIX 137
H1a 2 0.69126 0.52607 0.82725 11.00000 -1.50000
H1b 2 0.50630 0.47647 0.87786 11.00000 -1.50000
H1c 2 0.56844 0.47171 0.72529 11.00000 -1.50000
AFIX 0
C4 1 0.26044 0.55669 0.56729 11.00000 0.02923 0.02505 0.02383 =
-0.00247 0.00212 -0.00343
AFIX 13
H4 2 0.29359 0.50939 0.51820 11.00000 -1.20000
AFIX 0
C12 1 0.05624 0.61540 0.98961 11.00000 0.03136 0.03850 0.02401 =
-0.00161 0.00821 -0.00378
AFIX 137
H12a 2 0.06835 0.56042 0.98230 11.00000 -1.50000
H12b 2 0.12043 0.63222 1.07433 11.00000 -1.50000
H12c 2 -0.08771 0.62955 0.98655 11.00000 -1.50000
AFIX 0
C13 1 0.75033 0.80046 0.78483 11.00000 0.02812 0.03552 0.04064 =
-0.01212 -0.00227 -0.00606
AFIX 137
H13a 2 0.70060 0.85018 0.75572 11.00000 -1.50000
H13b 2 0.72093 0.79289 0.87900 11.00000 -1.50000
H13c 2 0.89736 0.79762 0.77394 11.00000 -1.50000
AFIX 0
C2 1 0.41100 0.56916 0.76719 11.00000 0.02252 0.02341 0.02209 =
0.00583 0.00240 0.00027
C3 1 0.44284 0.60534 0.62615 11.00000 0.02242 0.02225 0.02127 =
-0.00188 0.00638 -0.00073
AFIX 13
H3 2 0.57773 0.59586 0.58684 11.00000 -1.20000
AFIX 0
C6 1 0.07827 0.62427 0.73713 11.00000 0.01834 0.03008 0.02241 =
-0.00162 0.00256 -0.00201
AFIX 13
H6 2 -0.07113 0.61467 0.73994 11.00000 -1.20000
AFIX 0
C5 1 0.19449 0.54891 0.71328 11.00000 0.02695 0.02345 0.02374 =
0.00082 0.00254 -0.00479
AFIX 13
H5 2 0.13218 0.50037 0.74200 11.00000 -1.20000
AFIX 0
HKLF 4
END
Q1 1 0.5 0.5 0.5 11 0.05 0.34
Q2 1 0.1 0.462963 0.766667 11 0.05 0.3
Q3 1 0.15 0.592593 0.733333 11 0.05 0.3
Q4 1 0.35 0.537037 0.766667 11 0.05 0.29
Q5 1 0.9 0.518519 0.8 11 0.05 0.28
Q6 1 -0.1 0.444444 0.733333 11 0.05 0.27
Q7 1 0.75 0.481481 0.7 11 0.05 0.26
Q8 1 0.6 0.611111 0.6 11 0.05 0.26
Q9 1 0.05 0.666667 0.966667 11 0.05 0.25
Q10 1 0.15 0.648148 0.7 11 0.05 0.25
Q11 1 -0.15 0.537037 0.4 11 0.05 0.25
Q12 1 0.6 0.592593 0.733333 11 0.05 0.24
Q13 1 -0.1 0.555556 1.1 11 0.05 0.24
Q14 1 0.1 0.555556 0.966667 11 0.05 0.24
Q15 1 -0.1 0.62963 0.733333 11 0.05 0.24
Q16 1 0.2 0.555556 0.466667 11 0.05 0.24
Q17 1 0.45 0.481481 0.7 11 0.05 0.24
Q18 1 0.1 0.518519 0.633333 11 0.05 0.23
Q19 1 0.2 0.5 1.033333 11 0.05 0.23
Q20 1 0.85 0.555556 0.866667 11 0.05 0.22
REM The information below was added by Olex2.
REM
REM R1 = 0.0558 for 1497 Fo > 4sig(Fo) and 0.0777 for all 1987 data
REM 157 parameters refined using 0 restraints
REM Highest difference peak 0.3441, deepest hole -0.3286
REM Mean Shift 0.0000, Max Shift 0.0001.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0777
REM R1_gt = 0.0558
REM wR_ref = 0.1468
REM GOOF = 1.0410
REM Shift_max = 0.0001
REM Shift_mean = 0.0000
REM Reflections_all = 1987
REM Reflections_gt = 1497
REM Parameters = 157
REM Hole = -0.3286
REM Peak = 0.3441
REM Flack = n/a
;
_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 1.646
_oxdiff_exptl_absorpt_empirical_full_min 0.534
_chemical_name_systematic
'methyl 4,5a-dimethyl-5-oxooctahydro-1H-1,3-methanocyclobuta[cd]pentalene-6-carboxylate'
_chemical_name_common 'cage ketone'
_chemical_melting_point 399.15
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM IN HEXANE'