#------------------------------------------------------------------------------
#$Date: 2022-09-05 09:17:02 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567580.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1567580
loop_
_publ_author_name
'Théry, Valentin'
'Molton, Florian'
'Sirach, Selim'
'Tillet, Neven'
'Pécaut, Jacques'
'Tomás-Mendivil, Eder'
'Martin, David'
_publ_section_title
;
 The curious case of a sterically crowded Stenhouse salt
;
_journal_issue                   33
_journal_name_full               'Chemical Science'
_journal_page_first              9755
_journal_page_last               9760
_journal_paper_doi               10.1039/D2SC01895K
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         '2(C26.5 H38 N O0.5)'
_chemical_formula_sum            'C53 H76 N2 O'
_chemical_formula_weight         757.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2022-02-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-30 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                109.830(4)
_cell_angle_beta                 93.980(3)
_cell_angle_gamma                103.160(3)
_cell_formula_units_Z            4
_cell_length_a                   14.2247(5)
_cell_length_b                   18.7107(6)
_cell_length_c                   19.0753(10)
_cell_measurement_reflns_used    6745
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.8450
_cell_measurement_theta_min      2.6070
_cell_volume                     4590.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  98.00   1.00   40.00    --   25.25  19.00 120.00  117
  2  ω     -5.00  42.00   1.00   40.00    --   25.25  79.00-124.00   47
  3  ω    -20.00  67.00   1.00   40.00    --   25.25 -99.00  60.00   87
  4  ω      4.00  94.00   1.00   40.00    --   25.25  57.00-180.00   90
  5  ω    -57.00  39.00   1.00   40.00    --  -27.12  77.00 -60.00   96
  6  ω   -100.00 -52.00   1.00   40.00    --  -27.12 -37.00 -90.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0008609000
_diffrn_orient_matrix_UB_12      -0.0079148000
_diffrn_orient_matrix_UB_13      0.0338309000
_diffrn_orient_matrix_UB_21      0.0463592000
_diffrn_orient_matrix_UB_22      -0.0075825000
_diffrn_orient_matrix_UB_23      -0.0040174000
_diffrn_orient_matrix_UB_31      0.0232677000
_diffrn_orient_matrix_UB_32      0.0403627000
_diffrn_orient_matrix_UB_33      0.0210447000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41469
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.942
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.997
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (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_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1617
_refine_ls_number_reflns         18741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0595
_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/[σ²(Fo²)+(0.0366P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11281
_reflns_number_total             18741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01895k2.cif
_cod_data_source_block           c1
_cod_original_cell_volume        4590.5(3)
_cod_database_code               1567580
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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.
;
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.981
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
;
_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 1.071
_oxdiff_exptl_absorpt_empirical_full_min 0.913
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 -0.52697(9) -0.19005(7) 0.65357(7) 0.0215(3) Uani 1 1 d . . . . .
N1 N -0.67190(11) -0.16656(9) 0.70717(9) 0.0213(4) Uani 1 1 d . . . . .
N2 N -0.25703(11) -0.15529(8) 0.68322(9) 0.0192(4) Uani 1 1 d . . . . .
C1 C -0.60037(14) -0.21028(11) 0.70182(11) 0.0214(5) Uani 1 1 d . . . . .
C2 C -0.53297(14) -0.19730(10) 0.77324(11) 0.0195(4) Uani 1 1 d . . . . .
C3 C -0.44077(15) -0.18608(11) 0.76015(11) 0.0205(5) Uani 1 1 d . . . . .
H3 H -0.3868(15) -0.1813(11) 0.7970(11) 0.034(6) Uiso 1 1 d . . . . .
C4 C -0.43307(13) -0.18182(10) 0.68700(10) 0.0186(4) Uani 1 1 d . . . . .
C5 C -0.35525(14) -0.16862(10) 0.65199(11) 0.0195(4) Uani 1 1 d . . . . .
C6 C -0.66319(14) -0.29625(11) 0.65193(11) 0.0270(5) Uani 1 1 d . . . . .
C7 C -0.72134(17) -0.27655(14) 0.59339(13) 0.0330(6) Uani 1 1 d . . . . .
H7A H -0.6853(15) -0.2782(11) 0.5529(12) 0.035(6) Uiso 1 1 d . . . . .
H7B H -0.7859(16) -0.3166(12) 0.5701(12) 0.043(6) Uiso 1 1 d . . . . .
C8 C -0.73370(14) -0.19285(12) 0.63181(11) 0.0291(5) Uani 1 1 d . . . . .
C9 C -0.35795(14) -0.15914(11) 0.57490(11) 0.0238(5) Uani 1 1 d . . . . .
C10 C -0.25012(15) -0.14912(14) 0.56379(12) 0.0266(5) Uani 1 1 d . . . . .
H10A H -0.2401(13) -0.2020(11) 0.5326(11) 0.025(5) Uiso 1 1 d . . . . .
H10B H -0.2287(15) -0.1125(11) 0.5373(12) 0.039(6) Uiso 1 1 d . . . . .
C11 C -0.18860(14) -0.11868(11) 0.64221(11) 0.0224(5) Uani 1 1 d . . . . .
C12 C -0.66990(14) -0.09387(11) 0.76826(11) 0.0213(5) Uani 1 1 d . . . . .
C13 C -0.73944(14) -0.09680(12) 0.81802(11) 0.0253(5) Uani 1 1 d . . . . .
C14 C -0.73604(16) -0.02800(13) 0.87805(13) 0.0316(5) Uani 1 1 d . . . . .
H14 H -0.7830(15) -0.0311(11) 0.9119(12) 0.034(6) Uiso 1 1 d . . . . .
C15 C -0.66873(16) 0.04233(14) 0.89025(13) 0.0337(6) Uani 1 1 d . . . . .
H15 H -0.6667(14) 0.0875(11) 0.9328(11) 0.032(6) Uiso 1 1 d . . . . .
C16 C -0.60297(16) 0.04502(13) 0.84135(12) 0.0295(5) Uani 1 1 d . . . . .
H16 H -0.5546(14) 0.0960(11) 0.8477(10) 0.024(5) Uiso 1 1 d . . . . .
C17 C -0.60167(14) -0.02170(11) 0.77995(11) 0.0232(5) Uani 1 1 d . . . . .
C18 C -0.81826(15) -0.16936(13) 0.81205(13) 0.0296(5) Uani 1 1 d . . . . .
H18 H -0.8144(13) -0.2139(10) 0.7650(11) 0.021(5) Uiso 1 1 d . . . . .
C19 C -0.92089(17) -0.15643(18) 0.80453(17) 0.0429(7) Uani 1 1 d . . . . .
H19A H -0.9309(16) -0.1206(13) 0.8548(14) 0.056(8) Uiso 1 1 d . . . . .
H19B H -0.9712(17) -0.2097(13) 0.7901(13) 0.050(7) Uiso 1 1 d . . . . .
H19C H -0.9313(18) -0.1341(14) 0.7605(15) 0.070(9) Uiso 1 1 d . . . . .
C20 C -0.80473(18) -0.19549(15) 0.87894(14) 0.0358(6) Uani 1 1 d . . . . .
H20A H -0.7402(17) -0.2120(12) 0.8819(12) 0.048(7) Uiso 1 1 d . . . . .
H20B H -0.8635(18) -0.2413(13) 0.8748(13) 0.055(7) Uiso 1 1 d . . . . .
H20C H -0.8074(15) -0.1498(12) 0.9305(13) 0.050(7) Uiso 1 1 d . . . . .
C21 C -0.52194(15) -0.01085(12) 0.73277(12) 0.0265(5) Uani 1 1 d . . . . .
H21 H -0.5298(12) -0.0619(10) 0.6912(10) 0.014(5) Uiso 1 1 d . . . . .
C22 C -0.5306(2) 0.04848(15) 0.69520(16) 0.0386(6) Uani 1 1 d . . . . .
H22A H -0.5963(18) 0.0304(13) 0.6608(13) 0.053(7) Uiso 1 1 d . . . . .
H22B H -0.4803(16) 0.0512(12) 0.6621(13) 0.045(7) Uiso 1 1 d . . . . .
H22C H -0.5214(16) 0.1016(13) 0.7314(13) 0.049(7) Uiso 1 1 d . . . . .
C23 C -0.42101(16) 0.01559(14) 0.78076(15) 0.0331(6) Uani 1 1 d . . . . .
H23A H -0.4090(15) 0.0681(12) 0.8223(12) 0.040(6) Uiso 1 1 d . . . . .
H23B H -0.3678(15) 0.0208(11) 0.7478(12) 0.035(6) Uiso 1 1 d . . . . .
H23C H -0.4116(16) -0.0208(12) 0.8066(13) 0.046(7) Uiso 1 1 d . . . . .
C24 C -0.84075(17) -0.19359(18) 0.63677(15) 0.0409(7) Uani 1 1 d . . . . .
H24A H -0.8457(14) -0.1372(12) 0.6682(12) 0.038(6) Uiso 1 1 d . . . . .
H24B H -0.8757(16) -0.2088(12) 0.5846(13) 0.049(7) Uiso 1 1 d . . . . .
H24C H -0.8716(15) -0.2317(12) 0.6580(12) 0.035(7) Uiso 1 1 d . . . . .
C25 C -0.69760(19) -0.14030(17) 0.58796(14) 0.0389(6) Uani 1 1 d . . . . .
H25A H -0.7045(15) -0.0850(13) 0.6127(12) 0.045(7) Uiso 1 1 d . . . . .
H25B H -0.6298(17) -0.1382(12) 0.5799(12) 0.045(7) Uiso 1 1 d . . . . .
H25C H -0.7401(17) -0.1620(12) 0.5385(13) 0.050(7) Uiso 1 1 d . . . . .
C26 C -0.72541(16) -0.33284(14) 0.70065(13) 0.0323(6) Uani 1 1 d . . . . .
H26A H -0.7314(13) -0.2909(11) 0.7455(11) 0.024(5) Uiso 1 1 d . . . . .
H26B H -0.6865(16) -0.3642(12) 0.7199(13) 0.050(7) Uiso 1 1 d . . . . .
C27 C -0.8277(2) -0.38630(18) 0.66416(19) 0.0503(8) Uani 1 1 d . . . . .
H27A H -0.8756(17) -0.3566(13) 0.6551(13) 0.051(8) Uiso 1 1 d . . . . .
H27B H -0.8284(18) -0.4264(14) 0.6150(15) 0.065(8) Uiso 1 1 d . . . . .
H27C H -0.853(2) -0.4134(16) 0.6969(17) 0.085(11) Uiso 1 1 d . . . . .
C28 C -0.59756(17) -0.34906(13) 0.61622(14) 0.0346(6) Uani 1 1 d . . . . .
H28A H -0.5536(15) -0.3547(11) 0.6591(12) 0.041(7) Uiso 1 1 d . . . . .
H28B H -0.5568(15) -0.3247(11) 0.5872(12) 0.037(6) Uiso 1 1 d . . . . .
C29 C -0.6507(2) -0.43369(15) 0.56563(18) 0.0530(8) Uani 1 1 d . . . . .
H29A H -0.703(2) -0.4363(14) 0.5229(16) 0.077(9) Uiso 1 1 d . . . . .
H29B H -0.6867(18) -0.4652(14) 0.5954(14) 0.061(8) Uiso 1 1 d . . . . .
H29C H -0.6015(18) -0.4633(14) 0.5429(14) 0.069(8) Uiso 1 1 d . . . . .
C30 C -0.55642(13) -0.19474(11) 0.84878(11) 0.0199(4) Uani 1 1 d . . . . .
C31 C -0.57205(16) -0.26091(13) 0.86845(13) 0.0293(5) Uani 1 1 d . . . . .
H31 H -0.5733(14) -0.3106(12) 0.8301(12) 0.038(6) Uiso 1 1 d . . . . .
C32 C -0.58538(17) -0.25595(14) 0.94081(13) 0.0358(6) Uani 1 1 d . . . . .
H32 H -0.5989(14) -0.3039(11) 0.9538(11) 0.032(6) Uiso 1 1 d . . . . .
C33 C -0.58181(16) -0.18434(13) 0.99572(13) 0.0329(5) Uani 1 1 d . . . . .
H33 H -0.5908(16) -0.1830(12) 1.0473(13) 0.051(7) Uiso 1 1 d . . . . .
C34 C -0.56372(15) -0.11781(13) 0.97789(12) 0.0305(5) Uani 1 1 d . . . . .
H34 H -0.5581(14) -0.0675(12) 1.0161(12) 0.036(6) Uiso 1 1 d . . . . .
C35 C -0.55112(14) -0.12245(12) 0.90526(11) 0.0225(5) Uani 1 1 d . . . . .
H35 H -0.5369(13) -0.0744(10) 0.8939(10) 0.018(5) Uiso 1 1 d . . . . .
C36 C -0.39252(17) -0.08510(14) 0.57919(13) 0.0304(5) Uani 1 1 d . . . . .
H36A H -0.4597(15) -0.0959(11) 0.5898(11) 0.029(6) Uiso 1 1 d . . . . .
H36B H -0.3535(15) -0.0381(11) 0.6233(12) 0.035(6) Uiso 1 1 d . . . . .
C37 C -0.3912(2) -0.0630(2) 0.50949(17) 0.0496(7) Uani 1 1 d . . . . .
H37A H -0.436(2) -0.1026(15) 0.4676(15) 0.070(9) Uiso 1 1 d . . . . .
H37B H -0.322(2) -0.0539(15) 0.4960(16) 0.085(10) Uiso 1 1 d . . . . .
H37C H -0.4089(17) -0.0127(14) 0.5172(14) 0.062(8) Uiso 1 1 d . . . . .
C38 C -0.42723(17) -0.22983(14) 0.50979(13) 0.0322(5) Uani 1 1 d . . . . .
H38A H -0.4192(13) -0.2180(10) 0.4633(11) 0.024(5) Uiso 1 1 d . . . . .
H38B H -0.4963(15) -0.2323(11) 0.5202(11) 0.037(6) Uiso 1 1 d . . . . .
C39 C -0.40997(19) -0.31058(15) 0.49335(15) 0.0405(6) Uani 1 1 d . . . . .
H39A H -0.3430(17) -0.3140(12) 0.4782(12) 0.046(7) Uiso 1 1 d . . . . .
H39B H -0.4182(16) -0.3273(12) 0.5381(14) 0.049(7) Uiso 1 1 d . . . . .
H39C H -0.4624(17) -0.3501(13) 0.4515(14) 0.054(7) Uiso 1 1 d . . . . .
C40 C -0.15992(17) -0.02825(12) 0.67657(14) 0.0295(5) Uani 1 1 d . . . . .
H40A H -0.2182(15) -0.0081(11) 0.6842(11) 0.033(6) Uiso 1 1 d . . . . .
H40B H -0.1256(15) -0.0067(11) 0.6421(12) 0.033(6) Uiso 1 1 d . . . . .
H40C H -0.1118(16) -0.0057(12) 0.7265(13) 0.044(7) Uiso 1 1 d . . . . .
C41 C -0.09511(16) -0.14489(14) 0.64093(13) 0.0267(5) Uani 1 1 d . . . . .
H41A H -0.0528(14) -0.1186(11) 0.6126(12) 0.032(6) Uiso 1 1 d . . . . .
H41B H -0.0573(14) -0.1266(11) 0.6927(12) 0.032(6) Uiso 1 1 d . . . . .
H41C H -0.1074(14) -0.2033(12) 0.6167(11) 0.029(6) Uiso 1 1 d . . . . .
C42 C -0.22505(13) -0.18237(11) 0.74051(11) 0.0207(4) Uani 1 1 d . . . . .
C43 C -0.19618(14) -0.13088(12) 0.81637(11) 0.0243(5) Uani 1 1 d . . . . .
C44 C -0.16315(16) -0.15916(15) 0.86943(13) 0.0351(6) Uani 1 1 d . . . . .
H44 H -0.1433(15) -0.1230(11) 0.9212(12) 0.038(6) Uiso 1 1 d . . . . .
C45 C -0.15914(18) -0.23577(15) 0.84982(15) 0.0416(6) Uani 1 1 d . . . . .
H45 H -0.1376(15) -0.2542(11) 0.8863(12) 0.038(6) Uiso 1 1 d . . . . .
C46 C -0.18748(16) -0.28604(14) 0.77602(14) 0.0354(6) Uani 1 1 d . . . . .
H46 H -0.1859(14) -0.3402(12) 0.7620(11) 0.036(6) Uiso 1 1 d . . . . .
C47 C -0.22042(14) -0.26109(11) 0.72043(12) 0.0266(5) Uani 1 1 d . . . . .
C48 C -0.19770(16) -0.04495(12) 0.84454(12) 0.0295(5) Uani 1 1 d . . . . .
H48 H -0.2287(13) -0.0336(9) 0.8019(10) 0.016(5) Uiso 1 1 d . . . . .
C49 C -0.25757(19) -0.02482(16) 0.90906(14) 0.0398(6) Uani 1 1 d . . . . .
H49A H -0.3272(18) -0.0612(13) 0.8967(13) 0.052(7) Uiso 1 1 d . . . . .
H49B H -0.2547(16) 0.0343(14) 0.9231(13) 0.054(7) Uiso 1 1 d . . . . .
H49C H -0.2282(18) -0.0303(13) 0.9555(14) 0.057(8) Uiso 1 1 d . . . . .
C50 C -0.09300(18) 0.00885(17) 0.87159(16) 0.0447(7) Uani 1 1 d . . . . .
H50A H -0.0492(17) -0.0073(12) 0.8354(13) 0.049(7) Uiso 1 1 d . . . . .
H50B H -0.0906(17) 0.0645(14) 0.8826(13) 0.057(8) Uiso 1 1 d . . . . .
H50C H -0.0635(19) 0.0054(14) 0.9201(15) 0.069(9) Uiso 1 1 d . . . . .
C51 C -0.25034(17) -0.32138(12) 0.64083(14) 0.0354(6) Uani 1 1 d . . . . .
H51 H -0.2643(13) -0.2937(10) 0.6085(10) 0.019(5) Uiso 1 1 d . . . . .
C52 C -0.3417(2) -0.38535(16) 0.63605(19) 0.0511(7) Uani 1 1 d . . . . .
H52A H -0.3634(19) -0.4225(15) 0.5810(16) 0.076(9) Uiso 1 1 d . . . . .
H52B H -0.3273(18) -0.4166(14) 0.6697(14) 0.060(8) Uiso 1 1 d . . . . .
H52C H -0.3933(18) -0.3627(13) 0.6568(14) 0.057(8) Uiso 1 1 d . . . . .
C53 C -0.1683(2) -0.35908(17) 0.61239(19) 0.0506(7) Uani 1 1 d . . . . .
H53A H -0.1024(18) -0.3169(13) 0.6185(13) 0.056(8) Uiso 1 1 d . . . . .
H53B H -0.1551(17) -0.3921(13) 0.6421(14) 0.054(8) Uiso 1 1 d . . . . .
H53C H -0.1916(19) -0.3957(15) 0.5589(15) 0.070(9) Uiso 1 1 d . . . . .
O101 O 0.00899(9) 0.24750(7) 0.75103(7) 0.0198(3) Uani 1 1 d . . . . .
N101 N -0.12341(11) 0.28879(8) 0.70081(9) 0.0198(4) Uani 1 1 d . . . . .
N102 N 0.27892(11) 0.30105(9) 0.80938(9) 0.0224(4) Uani 1 1 d . . . . .
C101 C -0.06077(13) 0.29910(11) 0.76788(11) 0.0196(4) Uani 1 1 d . . . . .
C102 C 0.01021(13) 0.37994(10) 0.80969(10) 0.0188(4) Uani 1 1 d . . . . .
C103 C 0.10052(14) 0.37189(11) 0.82000(11) 0.0203(5) Uani 1 1 d . . . . .
H103 H 0.1570(13) 0.4144(10) 0.8471(10) 0.016(5) Uiso 1 1 d . . . . .
C104 C 0.10468(13) 0.29206(10) 0.78475(10) 0.0184(4) Uani 1 1 d . . . . .
C105 C 0.18047(13) 0.25917(11) 0.77837(11) 0.0198(4) Uani 1 1 d . . . . .
C106 C -0.13455(13) 0.26082(11) 0.81061(11) 0.0206(4) Uani 1 1 d . . . . .
C107 C -0.19249(15) 0.18675(12) 0.74323(12) 0.0251(5) Uani 1 1 d . . . . .
H10C H -0.1597(14) 0.1451(11) 0.7392(11) 0.029(6) Uiso 1 1 d . . . . .
H10D H -0.2610(14) 0.1672(10) 0.7501(10) 0.024(5) Uiso 1 1 d . . . . .
C108 C -0.18997(14) 0.20701(11) 0.67111(11) 0.0240(5) Uani 1 1 d . . . . .
C109 C 0.17454(14) 0.17216(11) 0.73421(11) 0.0223(5) Uani 1 1 d . . . . .
C110 C 0.28133(14) 0.16986(12) 0.75063(14) 0.0261(5) Uani 1 1 d . . . . .
H11A H 0.2996(14) 0.1319(11) 0.7051(12) 0.036(6) Uiso 1 1 d . . . . .
H11B H 0.2877(13) 0.1513(10) 0.7929(11) 0.020(5) Uiso 1 1 d . . . . .
C111 C 0.34671(14) 0.25389(11) 0.77509(12) 0.0260(5) Uani 1 1 d . . . . .
C112 C -0.11011(14) 0.33866(11) 0.65677(11) 0.0209(4) Uani 1 1 d . . . . .
C113 C -0.17664(14) 0.38500(11) 0.65659(11) 0.0239(5) Uani 1 1 d . . . . .
C114 C -0.16374(16) 0.43392(12) 0.61514(12) 0.0296(5) Uani 1 1 d . . . . .
H114 H -0.2089(14) 0.4654(11) 0.6148(11) 0.030(6) Uiso 1 1 d . . . . .
C115 C -0.08814(17) 0.43917(13) 0.57423(13) 0.0337(6) Uani 1 1 d . . . . .
H115 H -0.0814(15) 0.4731(11) 0.5458(11) 0.032(6) Uiso 1 1 d . . . . .
C116 C -0.02413(16) 0.39441(13) 0.57436(13) 0.0323(5) Uani 1 1 d . . . . .
H116 H 0.0289(15) 0.3980(11) 0.5457(12) 0.038(6) Uiso 1 1 d . . . . .
C117 C -0.03285(14) 0.34417(11) 0.61478(11) 0.0251(5) Uani 1 1 d . . . . .
C118 C -0.26232(14) 0.38715(12) 0.70013(12) 0.0255(5) Uani 1 1 d . . . . .
H118 H -0.2667(12) 0.3474(9) 0.7237(10) 0.012(5) Uiso 1 1 d . . . . .
C119 C -0.35925(17) 0.36716(15) 0.64774(15) 0.0364(6) Uani 1 1 d . . . . .
H11C H -0.3691(15) 0.3176(13) 0.6015(13) 0.048(7) Uiso 1 1 d . . . . .
H11D H -0.4167(17) 0.3577(12) 0.6749(13) 0.049(7) Uiso 1 1 d . . . . .
H11E H -0.3614(17) 0.4122(13) 0.6281(13) 0.055(7) Uiso 1 1 d . . . . .
C120 C -0.24822(18) 0.46715(14) 0.76321(14) 0.0326(6) Uani 1 1 d . . . . .
H12A H -0.1866(16) 0.4821(11) 0.8001(12) 0.037(6) Uiso 1 1 d . . . . .
H12B H -0.2417(15) 0.5106(11) 0.7404(12) 0.035(6) Uiso 1 1 d . . . . .
H12C H -0.3073(16) 0.4643(11) 0.7914(12) 0.041(6) Uiso 1 1 d . . . . .
C121 C 0.04567(15) 0.30068(13) 0.61169(12) 0.0269(5) Uani 1 1 d . . . . .
H121 H 0.0343(13) 0.2713(10) 0.6438(11) 0.021(5) Uiso 1 1 d . . . . .
C122 C 0.0423(2) 0.24311(16) 0.53191(13) 0.0375(6) Uani 1 1 d . . . . .
H12D H 0.0567(16) 0.2732(12) 0.4991(13) 0.042(7) Uiso 1 1 d . . . . .
H12E H -0.0255(17) 0.1995(12) 0.5118(12) 0.045(7) Uiso 1 1 d . . . . .
H12F H 0.0946(17) 0.2137(12) 0.5314(12) 0.050(7) Uiso 1 1 d . . . . .
C123 C 0.14767(17) 0.35764(16) 0.63976(15) 0.0376(6) Uani 1 1 d . . . . .
H12G H 0.1661(18) 0.3878(14) 0.6061(15) 0.064(8) Uiso 1 1 d . . . . .
H12H H 0.1978(18) 0.3286(13) 0.6434(13) 0.058(8) Uiso 1 1 d . . . . .
H12I H 0.1533(15) 0.3970(12) 0.6914(13) 0.045(7) Uiso 1 1 d . . . . .
C124 C -0.29189(16) 0.20116(14) 0.63501(14) 0.0299(5) Uani 1 1 d . . . . .
H12J H -0.3298(13) 0.2302(10) 0.6736(11) 0.027(5) Uiso 1 1 d . . . . .
H12K H -0.2893(15) 0.2216(11) 0.5932(12) 0.037(6) Uiso 1 1 d . . . . .
H12L H -0.3286(15) 0.1447(12) 0.6121(11) 0.037(6) Uiso 1 1 d . . . . .
C125 C -0.14945(17) 0.14946(13) 0.61119(13) 0.0285(5) Uani 1 1 d . . . . .
H12M H -0.0827(15) 0.1483(11) 0.6298(11) 0.034(6) Uiso 1 1 d . . . . .
H12N H -0.1454(15) 0.1638(11) 0.5652(12) 0.037(6) Uiso 1 1 d . . . . .
H12O H -0.1951(15) 0.0921(12) 0.5930(11) 0.036(6) Uiso 1 1 d . . . . .
C126 C -0.19534(15) 0.31848(12) 0.84790(13) 0.0252(5) Uani 1 1 d . . . . .
H12P H -0.1920(13) 0.3601(10) 0.8230(10) 0.019(5) Uiso 1 1 d . . . . .
H12Q H -0.1658(13) 0.3482(10) 0.9008(11) 0.020(5) Uiso 1 1 d . . . . .
C127 C -0.30398(17) 0.28380(16) 0.84629(17) 0.0383(6) Uani 1 1 d . . . . .
H12R H -0.3395(18) 0.2634(13) 0.7950(15) 0.058(8) Uiso 1 1 d . . . . .
H12S H -0.3327(16) 0.3261(12) 0.8788(12) 0.048(7) Uiso 1 1 d . . . . .
H12T H -0.3193(18) 0.2374(14) 0.8640(14) 0.060(8) Uiso 1 1 d . . . . .
C128 C -0.08330(15) 0.24044(13) 0.87155(12) 0.0253(5) Uani 1 1 d . . . . .
H12U H -0.0470(13) 0.2017(10) 0.8458(11) 0.026(5) Uiso 1 1 d . . . . .
H12V H -0.0348(14) 0.2892(11) 0.9063(11) 0.024(5) Uiso 1 1 d . . . . .
C129 C -0.1499(2) 0.20769(17) 0.91875(16) 0.0401(6) Uani 1 1 d . . . . .
H12W H -0.1835(17) 0.2481(13) 0.9490(13) 0.055(7) Uiso 1 1 d . . . . .
H12X H -0.1991(16) 0.1595(13) 0.8850(12) 0.042(7) Uiso 1 1 d . . . . .
H12Y H -0.1120(16) 0.1920(12) 0.9554(13) 0.049(7) Uiso 1 1 d . . . . .
C130 C -0.00744(13) 0.45996(11) 0.83537(11) 0.0204(5) Uani 1 1 d . . . . .
C131 C -0.03288(15) 0.49291(12) 0.90578(12) 0.0257(5) Uani 1 1 d . . . . .
H131 H -0.0501(13) 0.4601(10) 0.9376(11) 0.026(6) Uiso 1 1 d . . . . .
C132 C -0.03725(16) 0.57051(12) 0.93283(13) 0.0320(6) Uani 1 1 d . . . . .
H132 H -0.0548(14) 0.5925(11) 0.9826(11) 0.029(6) Uiso 1 1 d . . . . .
C133 C -0.01607(16) 0.61644(13) 0.88969(13) 0.0334(6) Uani 1 1 d . . . . .
H133 H -0.0185(14) 0.6715(11) 0.9078(11) 0.035(6) Uiso 1 1 d . . . . .
C134 C 0.00899(16) 0.58444(12) 0.81938(14) 0.0333(6) Uani 1 1 d . . . . .
H134 H 0.0236(15) 0.6169(11) 0.7888(12) 0.036(6) Uiso 1 1 d . . . . .
C135 C 0.01337(15) 0.50664(12) 0.79252(13) 0.0274(5) Uani 1 1 d . . . . .
H135 H 0.0306(13) 0.4850(10) 0.7423(11) 0.026(6) Uiso 1 1 d . . . . .
C136 C 0.14020(17) 0.15165(13) 0.64945(12) 0.0295(5) Uani 1 1 d . . . . .
H13A H 0.0788(16) 0.1635(11) 0.6441(12) 0.041(6) Uiso 1 1 d . . . . .
H13B H 0.1829(17) 0.1907(13) 0.6317(13) 0.058(8) Uiso 1 1 d . . . . .
C137 C 0.1290(3) 0.06902(16) 0.59444(16) 0.0520(8) Uani 1 1 d . . . . .
H13C H 0.1906(18) 0.0572(13) 0.6033(14) 0.054(8) Uiso 1 1 d . . . . .
H13D H 0.072(2) 0.0287(17) 0.6041(17) 0.098(11) Uiso 1 1 d . . . . .
H13E H 0.1134(18) 0.0662(13) 0.5401(15) 0.060(8) Uiso 1 1 d . . . . .
C138 C 0.10602(16) 0.11840(12) 0.76590(14) 0.0282(5) Uani 1 1 d . . . . .
H13F H 0.1157(14) 0.1440(11) 0.8234(12) 0.037(6) Uiso 1 1 d . . . . .
H13G H 0.0380(15) 0.1137(10) 0.7473(11) 0.027(5) Uiso 1 1 d . . . . .
C139 C 0.11986(19) 0.03613(14) 0.74998(17) 0.0348(6) Uani 1 1 d . . . . .
H13H H 0.080(2) 0.0081(15) 0.7774(15) 0.073(9) Uiso 1 1 d . . . . .
H13I H 0.187(2) 0.0377(15) 0.7636(15) 0.079(9) Uiso 1 1 d . . . . .
H13J H 0.102(2) 0.0026(15) 0.6964(17) 0.081(10) Uiso 1 1 d . . . . .
C140 C 0.3821(2) 0.27149(17) 0.70751(16) 0.0413(6) Uani 1 1 d . . . . .
H14A H 0.4268(18) 0.3259(14) 0.7221(13) 0.058(8) Uiso 1 1 d . . . . .
H14B H 0.4168(16) 0.2316(12) 0.6804(13) 0.050(7) Uiso 1 1 d . . . . .
H14C H 0.3292(18) 0.2690(13) 0.6723(13) 0.053(8) Uiso 1 1 d . . . . .
C141 C 0.43568(16) 0.26869(14) 0.83226(15) 0.0343(6) Uani 1 1 d . . . . .
H14D H 0.4794(15) 0.2374(11) 0.8072(11) 0.037(6) Uiso 1 1 d . . . . .
H14E H 0.4770(15) 0.3272(13) 0.8492(12) 0.043(6) Uiso 1 1 d . . . . .
H14F H 0.4190(16) 0.2543(12) 0.8770(13) 0.048(7) Uiso 1 1 d . . . . .
C142 C 0.30876(14) 0.36879(11) 0.87837(12) 0.0256(5) Uani 1 1 d . . . . .
C143 C 0.34807(15) 0.44385(12) 0.87632(14) 0.0357(6) Uani 1 1 d . . . . .
C144 C 0.37584(19) 0.50798(14) 0.94479(17) 0.0495(8) Uani 1 1 d . . . . .
H144 H 0.4064(17) 0.5616(14) 0.9444(13) 0.058(8) Uiso 1 1 d . . . . .
C145 C 0.3629(2) 0.49925(16) 1.01208(17) 0.0579(9) Uani 1 1 d . . . . .
H145 H 0.3822(18) 0.5457(14) 1.0603(14) 0.065(8) Uiso 1 1 d . . . . .
C146 C 0.3246(2) 0.42562(15) 1.01327(15) 0.0473(7) Uani 1 1 d . . . . .
H146 H 0.3153(16) 0.4177(12) 1.0600(13) 0.046(7) Uiso 1 1 d . . . . .
C147 C 0.29832(15) 0.35871(12) 0.94745(12) 0.0316(5) Uani 1 1 d . . . . .
C148 C 0.36037(17) 0.45812(14) 0.80455(16) 0.0420(6) Uani 1 1 d . . . . .
H148 H 0.3301(14) 0.4083(11) 0.7612(11) 0.028(6) Uiso 1 1 d . . . . .
C149 C 0.3087(2) 0.51898(17) 0.7955(2) 0.0543(8) Uani 1 1 d . . . . .
H14G H 0.3384(19) 0.5706(15) 0.8370(15) 0.070(9) Uiso 1 1 d . . . . .
H14H H 0.3142(19) 0.5221(14) 0.7440(16) 0.070(9) Uiso 1 1 d . . . . .
H14I H 0.240(2) 0.5051(14) 0.7996(15) 0.066(9) Uiso 1 1 d . . . . .
C150 C 0.4688(2) 0.4857(2) 0.7987(2) 0.0631(9) Uani 1 1 d . . . . .
H15A H 0.5061(19) 0.4482(14) 0.8031(15) 0.067(9) Uiso 1 1 d . . . . .
H15B H 0.4752(19) 0.4880(14) 0.7462(16) 0.069(9) Uiso 1 1 d . . . . .
H15C H 0.502(2) 0.5388(17) 0.8387(17) 0.091(10) Uiso 1 1 d . . . . .
C151 C 0.26021(16) 0.27922(13) 0.95365(13) 0.0321(5) Uani 1 1 d . . . . .
H151 H 0.2579(12) 0.2392(10) 0.9038(10) 0.015(5) Uiso 1 1 d . . . . .
C152 C 0.15564(19) 0.26819(18) 0.97048(15) 0.0416(6) Uani 1 1 d . . . . .
H15D H 0.1556(15) 0.3108(12) 1.0205(13) 0.044(7) Uiso 1 1 d . . . . .
H15E H 0.1144(17) 0.2765(12) 0.9309(14) 0.053(7) Uiso 1 1 d . . . . .
H15F H 0.125(2) 0.2126(16) 0.9740(15) 0.080(9) Uiso 1 1 d . . . . .
C153 C 0.3251(2) 0.26582(18) 1.01280(16) 0.0439(7) Uani 1 1 d . . . . .
H15G H 0.3958(19) 0.2749(13) 1.0037(13) 0.060(8) Uiso 1 1 d . . . . .
H15H H 0.3290(15) 0.3048(12) 1.0663(14) 0.048(7) Uiso 1 1 d . . . . .
H15I H 0.3036(19) 0.2122(15) 1.0129(15) 0.071(9) Uiso 1 1 d . . . . .
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'
N N 0.0061 0.0033 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0843
-1 0 0 0.0843
0 1 2 0.1380
0 -1 -2 0.1380
0 0 1 0.1265
0 0 -1 0.1265
1 1 -1 0.0892
-1 -1 1 0.0892
1 -1 1 0.0805
-1 1 -1 0.0805
-1 2 -1 0.0469
-2 2 1 0.0770
0 -1 1 0.1042
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
C4 O1 C1 110.07(14) . . ?
C1 N1 C8 109.55(14) . . ?
C1 N1 C12 126.02(15) . . ?
C12 N1 C8 122.39(15) . . ?
C5 N2 C11 111.16(15) . . ?
C5 N2 C42 125.54(16) . . ?
C42 N2 C11 122.83(15) . . ?
O1 C1 C2 101.00(14) . . ?
O1 C1 C6 104.02(14) . . ?
N1 C1 O1 111.29(15) . . ?
N1 C1 C2 118.97(15) . . ?
N1 C1 C6 101.53(15) . . ?
C2 C1 C6 119.28(17) . . ?
C3 C2 C1 109.11(18) . . ?
C3 C2 C30 120.91(18) . . ?
C30 C2 C1 129.97(16) . . ?
C2 C3 H3 122.4(12) . . ?
C2 C3 C4 111.91(19) . . ?
C4 C3 H3 125.7(12) . . ?
O1 C4 C3 106.87(16) . . ?
C5 C4 O1 121.14(17) . . ?
C5 C4 C3 131.91(18) . . ?
N2 C5 C9 108.99(16) . . ?
C4 C5 N2 125.04(18) . . ?
C4 C5 C9 125.81(17) . . ?
C7 C6 C1 98.73(16) . . ?
C7 C6 C26 115.04(18) . . ?
C7 C6 C28 112.32(19) . . ?
C26 C6 C1 109.94(16) . . ?
C28 C6 C1 111.13(16) . . ?
C28 C6 C26 109.30(19) . . ?
C6 C7 H7A 108.3(13) . . ?
C6 C7 H7B 112.6(13) . . ?
C6 C7 C8 108.29(16) . . ?
H7A C7 H7B 105.6(17) . . ?
C8 C7 H7A 110.1(12) . . ?
C8 C7 H7B 111.8(11) . . ?
N1 C8 C7 101.57(16) . . ?
N1 C8 C24 113.18(17) . . ?
N1 C8 C25 112.28(18) . . ?
C24 C8 C7 112.12(19) . . ?
C25 C8 C7 111.35(19) . . ?
C25 C8 C24 106.5(2) . . ?
C5 C9 C10 101.88(16) . . ?
C5 C9 C36 109.90(15) . . ?
C5 C9 C38 114.06(17) . . ?
C10 C9 C36 112.02(18) . . ?
C10 C9 C38 111.99(16) . . ?
C38 C9 C36 107.07(17) . . ?
C9 C10 H10A 109.9(10) . . ?
C9 C10 H10B 112.8(12) . . ?
H10A C10 H10B 107.5(15) . . ?
C11 C10 C9 107.16(17) . . ?
C11 C10 H10A 109.2(11) . . ?
C11 C10 H10B 110.3(12) . . ?
N2 C11 C10 101.22(16) . . ?
N2 C11 C40 112.76(15) . . ?
N2 C11 C41 111.63(16) . . ?
C10 C11 C40 111.05(18) . . ?
C41 C11 C10 112.55(17) . . ?
C41 C11 C40 107.67(17) . . ?
C13 C12 N1 118.06(18) . . ?
C17 C12 N1 122.48(17) . . ?
C17 C12 C13 119.46(17) . . ?
C12 C13 C18 125.65(17) . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 C18 115.94(19) . . ?
C13 C14 H14 117.5(12) . . ?
C15 C14 C13 122.3(2) . . ?
C15 C14 H14 120.2(12) . . ?
C14 C15 H15 120.1(13) . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 H15 120.9(13) . . ?
C15 C16 H16 120.7(10) . . ?
C15 C16 C17 122.0(2) . . ?
C17 C16 H16 117.2(11) . . ?
C12 C17 C21 124.86(17) . . ?
C16 C17 C12 118.84(19) . . ?
C16 C17 C21 116.23(19) . . ?
C13 C18 H18 107.5(10) . . ?
C13 C18 C19 111.53(19) . . ?
C13 C18 C20 113.04(18) . . ?
C19 C18 H18 108.4(10) . . ?
C20 C18 H18 107.5(11) . . ?
C20 C18 C19 108.7(2) . . ?
C18 C19 H19A 109.3(13) . . ?
C18 C19 H19B 108.2(12) . . ?
C18 C19 H19C 110.9(14) . . ?
H19A C19 H19B 108.1(19) . . ?
H19A C19 H19C 112.4(18) . . ?
H19B C19 H19C 107.8(18) . . ?
C18 C20 H20A 111.3(13) . . ?
C18 C20 H20B 109.9(13) . . ?
C18 C20 H20C 110.4(12) . . ?
H20A C20 H20B 110.3(16) . . ?
H20A C20 H20C 111.2(17) . . ?
H20B C20 H20C 103.6(17) . . ?
C17 C21 H21 108.0(10) . . ?
C17 C21 C22 112.44(18) . . ?
C17 C21 C23 110.66(19) . . ?
C22 C21 H21 106.1(10) . . ?
C23 C21 H21 110.1(10) . . ?
C23 C21 C22 109.4(2) . . ?
C21 C22 H22A 110.5(14) . . ?
C21 C22 H22B 110.1(13) . . ?
C21 C22 H22C 113.0(14) . . ?
H22A C22 H22B 105.8(18) . . ?
H22A C22 H22C 110.0(18) . . ?
H22B C22 H22C 107.1(18) . . ?
C21 C23 H23A 112.7(12) . . ?
C21 C23 H23B 109.9(12) . . ?
C21 C23 H23C 112.7(13) . . ?
H23A C23 H23B 106.8(16) . . ?
H23A C23 H23C 104.8(17) . . ?
H23B C23 H23C 109.6(17) . . ?
C8 C24 H24A 110.1(11) . . ?
C8 C24 H24B 108.0(13) . . ?
C8 C24 H24C 111.3(12) . . ?
H24A C24 H24B 107.7(17) . . ?
H24A C24 H24C 111.1(17) . . ?
H24B C24 H24C 108.6(18) . . ?
C8 C25 H25A 112.4(13) . . ?
C8 C25 H25B 112.2(14) . . ?
C8 C25 H25C 107.9(14) . . ?
H25A C25 H25B 109.9(18) . . ?
H25A C25 H25C 105.3(18) . . ?
H25B C25 H25C 108.8(18) . . ?
C6 C26 H26A 109.0(12) . . ?
C6 C26 H26B 107.6(13) . . ?
H26A C26 H26B 105.2(17) . . ?
C27 C26 C6 117.9(2) . . ?
C27 C26 H26A 108.1(11) . . ?
C27 C26 H26B 108.4(12) . . ?
C26 C27 H27A 113.2(13) . . ?
C26 C27 H27B 112.7(15) . . ?
C26 C27 H27C 109.4(18) . . ?
H27A C27 H27B 106(2) . . ?
H27A C27 H27C 108(2) . . ?
H27B C27 H27C 108(2) . . ?
C6 C28 H28A 108.9(11) . . ?
C6 C28 H28B 108.9(12) . . ?
H28A C28 H28B 109.8(17) . . ?
C29 C28 C6 115.8(2) . . ?
C29 C28 H28A 104.5(11) . . ?
C29 C28 H28B 108.7(12) . . ?
C28 C29 H29A 112.3(14) . . ?
C28 C29 H29B 112.2(13) . . ?
C28 C29 H29C 110.1(14) . . ?
H29A C29 H29B 107(2) . . ?
H29A C29 H29C 110(2) . . ?
H29B C29 H29C 105.0(19) . . ?
C31 C30 C2 121.97(17) . . ?
C31 C30 C35 117.77(19) . . ?
C35 C30 C2 119.79(18) . . ?
C30 C31 H31 118.1(13) . . ?
C32 C31 C30 121.1(2) . . ?
C32 C31 H31 120.8(13) . . ?
C31 C32 H32 120.5(12) . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.0(12) . . ?
C32 C33 H33 118.1(12) . . ?
C34 C33 C32 119.3(2) . . ?
C34 C33 H33 122.6(12) . . ?
C33 C34 H34 120.0(13) . . ?
C33 C34 C35 120.6(2) . . ?
C35 C34 H34 119.4(13) . . ?
C30 C35 H35 119.8(11) . . ?
C34 C35 C30 120.8(2) . . ?
C34 C35 H35 119.4(11) . . ?
C9 C36 H36A 105.6(12) . . ?
C9 C36 H36B 110.5(11) . . ?
H36A C36 H36B 106.3(16) . . ?
C37 C36 C9 116.78(19) . . ?
C37 C36 H36A 109.1(12) . . ?
C37 C36 H36B 108.1(12) . . ?
C36 C37 H37A 111.4(17) . . ?
C36 C37 H37B 110.3(17) . . ?
C36 C37 H37C 112.9(15) . . ?
H37A C37 H37B 110(2) . . ?
H37A C37 H37C 107(2) . . ?
H37B C37 H37C 105(2) . . ?
C9 C38 H38A 106.1(11) . . ?
C9 C38 H38B 107.7(11) . . ?
H38A C38 H38B 109.8(17) . . ?
C39 C38 C9 118.11(19) . . ?
C39 C38 H38A 106.0(10) . . ?
C39 C38 H38B 109.0(12) . . ?
C38 C39 H39A 113.7(12) . . ?
C38 C39 H39B 110.7(12) . . ?
C38 C39 H39C 108.4(13) . . ?
H39A C39 H39B 109.4(18) . . ?
H39A C39 H39C 109.0(17) . . ?
H39B C39 H39C 105.3(18) . . ?
C11 C40 H40A 111.1(11) . . ?
C11 C40 H40B 109.6(11) . . ?
C11 C40 H40C 112.9(12) . . ?
H40A C40 H40B 107.6(16) . . ?
H40A C40 H40C 109.9(16) . . ?
H40B C40 H40C 105.4(17) . . ?
C11 C41 H41A 107.6(11) . . ?
C11 C41 H41B 111.6(11) . . ?
C11 C41 H41C 112.6(11) . . ?
H41A C41 H41B 105.9(16) . . ?
H41A C41 H41C 109.7(15) . . ?
H41B C41 H41C 109.2(16) . . ?
C43 C42 N2 120.98(16) . . ?
C43 C42 C47 119.28(19) . . ?
C47 C42 N2 119.73(17) . . ?
C42 C43 C48 123.95(19) . . ?
C44 C43 C42 118.92(19) . . ?
C44 C43 C48 117.13(19) . . ?
C43 C44 H44 117.9(13) . . ?
C45 C44 C43 121.7(2) . . ?
C45 C44 H44 120.5(13) . . ?
C44 C45 H45 120.7(12) . . ?
C44 C45 C46 119.5(2) . . ?
C46 C45 H45 119.8(12) . . ?
C45 C46 H46 119.9(13) . . ?
C45 C46 C47 121.5(2) . . ?
C47 C46 H46 118.6(13) . . ?
C42 C47 C51 123.60(19) . . ?
C46 C47 C42 119.2(2) . . ?
C46 C47 C51 117.25(19) . . ?
C43 C48 H48 109.0(9) . . ?
C43 C48 C49 112.5(2) . . ?
C43 C48 C50 110.16(19) . . ?
C49 C48 H48 107.4(10) . . ?
C50 C48 H48 108.6(11) . . ?
C50 C48 C49 109.05(19) . . ?
C48 C49 H49A 113.8(12) . . ?
C48 C49 H49B 106.0(13) . . ?
C48 C49 H49C 112.4(14) . . ?
H49A C49 H49B 113.9(18) . . ?
H49A C49 H49C 104(2) . . ?
H49B C49 H49C 106.6(17) . . ?
C48 C50 H50A 112.1(13) . . ?
C48 C50 H50B 112.2(14) . . ?
C48 C50 H50C 110.5(16) . . ?
H50A C50 H50B 110(2) . . ?
H50A C50 H50C 105.1(19) . . ?
H50B C50 H50C 106.8(19) . . ?
C47 C51 H51 107.0(10) . . ?
C47 C51 C52 110.3(2) . . ?
C47 C51 C53 112.5(2) . . ?
C52 C51 H51 109.8(11) . . ?
C52 C51 C53 109.9(2) . . ?
C53 C51 H51 107.3(11) . . ?
C51 C52 H52A 108.5(16) . . ?
C51 C52 H52B 110.6(14) . . ?
C51 C52 H52C 111.4(14) . . ?
H52A C52 H52B 110.2(19) . . ?
H52A C52 H52C 112(2) . . ?
H52B C52 H52C 104(2) . . ?
C51 C53 H53A 112.4(12) . . ?
C51 C53 H53B 109.9(14) . . ?
C51 C53 H53C 108.3(15) . . ?
H53A C53 H53B 107.2(19) . . ?
H53A C53 H53C 112(2) . . ?
H53B C53 H53C 106.7(19) . . ?
C104 O101 C101 110.37(13) . . ?
C101 N101 C108 108.77(15) . . ?
C101 N101 C112 126.66(15) . . ?
C112 N101 C108 122.75(15) . . ?
C105 N102 C111 111.06(14) . . ?
C105 N102 C142 124.06(15) . . ?
C142 N102 C111 122.70(15) . . ?
O101 C101 C102 101.03(13) . . ?
O101 C101 C106 103.96(14) . . ?
N101 C101 O101 111.89(14) . . ?
N101 C101 C102 117.59(16) . . ?
N101 C101 C106 101.83(15) . . ?
C102 C101 C106 119.96(16) . . ?
C103 C102 C101 109.33(16) . . ?
C103 C102 C130 120.49(17) . . ?
C130 C102 C101 130.13(15) . . ?
C102 C103 H103 124.5(10) . . ?
C102 C103 C104 112.50(18) . . ?
C104 C103 H103 123.0(10) . . ?
O101 C104 C103 106.48(15) . . ?
C105 C104 O101 121.71(15) . . ?
C105 C104 C103 131.75(18) . . ?
N102 C105 C109 109.41(15) . . ?
C104 C105 N102 124.56(16) . . ?
C104 C105 C109 125.99(17) . . ?
C107 C106 C101 98.78(15) . . ?
C107 C106 C126 114.69(16) . . ?
C126 C106 C101 109.39(15) . . ?
C128 C106 C101 112.46(16) . . ?
C128 C106 C107 112.35(16) . . ?
C128 C106 C126 108.90(17) . . ?
C106 C107 H10C 107.6(11) . . ?
C106 C107 H10D 112.5(10) . . ?
C106 C107 C108 108.05(16) . . ?
H10C C107 H10D 107.8(16) . . ?
C108 C107 H10C 109.9(12) . . ?
C108 C107 H10D 110.8(12) . . ?
N101 C108 C107 101.73(15) . . ?
N101 C108 C124 113.82(16) . . ?
N101 C108 C125 112.25(17) . . ?
C124 C108 C107 111.92(18) . . ?
C124 C108 C125 106.27(17) . . ?
C125 C108 C107 110.97(17) . . ?
C105 C109 C110 101.97(15) . . ?
C105 C109 C136 109.66(17) . . ?
C105 C109 C138 110.32(15) . . ?
C110 C109 C136 112.35(17) . . ?
C138 C109 C110 110.60(17) . . ?
C138 C109 C136 111.55(18) . . ?
C109 C110 H11A 110.6(11) . . ?
C109 C110 H11B 108.7(11) . . ?
H11A C110 H11B 108.3(15) . . ?
C111 C110 C109 107.98(16) . . ?
C111 C110 H11A 112.8(12) . . ?
C111 C110 H11B 108.3(11) . . ?
N102 C111 C110 101.53(15) . . ?
N102 C111 C140 112.32(18) . . ?
N102 C111 C141 111.45(17) . . ?
C140 C111 C110 111.06(19) . . ?
C141 C111 C110 112.09(18) . . ?
C141 C111 C140 108.35(19) . . ?
C113 C112 N101 118.81(17) . . ?
C117 C112 N101 122.59(17) . . ?
C117 C112 C113 118.60(19) . . ?
C112 C113 C118 125.11(19) . . ?
C114 C113 C112 119.24(19) . . ?
C114 C113 C118 115.65(18) . . ?
C113 C114 H114 119.5(12) . . ?
C115 C114 C113 122.0(2) . . ?
C115 C114 H114 118.5(12) . . ?
C114 C115 H115 120.1(12) . . ?
C116 C115 C114 118.7(2) . . ?
C116 C115 H115 121.1(12) . . ?
C115 C116 H116 118.8(13) . . ?
C115 C116 C117 122.2(2) . . ?
C117 C116 H116 119.0(13) . . ?
C112 C117 C121 124.64(19) . . ?
C116 C117 C112 119.26(19) . . ?
C116 C117 C121 116.08(19) . . ?
C113 C118 H118 107.8(10) . . ?
C113 C118 C119 111.53(19) . . ?
C113 C118 C120 112.24(18) . . ?
C119 C118 H118 108.5(10) . . ?
C120 C118 H118 107.6(10) . . ?
C120 C118 C119 108.96(18) . . ?
C118 C119 H11C 112.6(12) . . ?
C118 C119 H11D 110.7(13) . . ?
C118 C119 H11E 110.7(13) . . ?
H11C C119 H11D 106.5(18) . . ?
H11C C119 H11E 106.5(18) . . ?
H11D C119 H11E 109.7(18) . . ?
C118 C120 H12A 112.0(11) . . ?
C118 C120 H12B 109.6(11) . . ?
C118 C120 H12C 108.5(11) . . ?
H12A C120 H12B 106.6(17) . . ?
H12A C120 H12C 109.1(17) . . ?
H12B C120 H12C 111.2(16) . . ?
C117 C121 H121 108.2(11) . . ?
C117 C121 C122 111.63(18) . . ?
C117 C121 C123 111.61(19) . . ?
C122 C121 H121 108.1(11) . . ?
C123 C121 H121 108.0(12) . . ?
C123 C121 C122 109.1(2) . . ?
C121 C122 H12D 108.5(12) . . ?
C121 C122 H12E 111.7(11) . . ?
C121 C122 H12F 110.3(13) . . ?
H12D C122 H12E 112.2(18) . . ?
H12D C122 H12F 107.8(17) . . ?
H12E C122 H12F 106.3(16) . . ?
C121 C123 H12G 112.1(15) . . ?
C121 C123 H12H 110.7(13) . . ?
C121 C123 H12I 112.2(13) . . ?
H12G C123 H12H 108.9(19) . . ?
H12G C123 H12I 107.1(18) . . ?
H12H C123 H12I 105.6(19) . . ?
C108 C124 H12J 112.0(11) . . ?
C108 C124 H12K 111.8(13) . . ?
C108 C124 H12L 108.5(11) . . ?
H12J C124 H12K 109.4(16) . . ?
H12J C124 H12L 108.6(16) . . ?
H12K C124 H12L 106.4(16) . . ?
C108 C125 H12M 112.5(11) . . ?
C108 C125 H12N 111.0(11) . . ?
C108 C125 H12O 111.3(11) . . ?
H12M C125 H12N 107.6(16) . . ?
H12M C125 H12O 108.0(15) . . ?
H12N C125 H12O 106.2(16) . . ?
C106 C126 H12P 110.3(10) . . ?
C106 C126 H12Q 109.0(10) . . ?
H12P C126 H12Q 105.7(14) . . ?
C127 C126 C106 117.88(18) . . ?
C127 C126 H12P 105.8(10) . . ?
C127 C126 H12Q 107.4(11) . . ?
C126 C127 H12R 110.7(15) . . ?
C126 C127 H12S 109.9(12) . . ?
C126 C127 H12T 114.8(14) . . ?
H12R C127 H12S 108.2(18) . . ?
H12R C127 H12T 105(2) . . ?
H12S C127 H12T 108.0(19) . . ?
C106 C128 H12U 107.3(11) . . ?
C106 C128 H12V 108.1(11) . . ?
H12U C128 H12V 108.1(15) . . ?
C129 C128 C106 115.44(19) . . ?
C129 C128 H12U 109.9(11) . . ?
C129 C128 H12V 107.9(11) . . ?
C128 C129 H12W 111.3(13) . . ?
C128 C129 H12X 109.0(13) . . ?
C128 C129 H12Y 111.3(13) . . ?
H12W C129 H12X 110.2(18) . . ?
H12W C129 H12Y 108.2(18) . . ?
H12X C129 H12Y 106.9(18) . . ?
C131 C130 C102 121.44(19) . . ?
C135 C130 C102 119.75(17) . . ?
C135 C130 C131 118.33(18) . . ?
C130 C131 H131 120.1(10) . . ?
C132 C131 C130 121.0(2) . . ?
C132 C131 H131 118.9(10) . . ?
C131 C132 H132 119.5(12) . . ?
C133 C132 C131 120.1(2) . . ?
C133 C132 H132 120.4(12) . . ?
C132 C133 H133 121.4(12) . . ?
C134 C133 C132 119.6(2) . . ?
C134 C133 H133 119.0(12) . . ?
C133 C134 H134 119.6(11) . . ?
C133 C134 C135 120.1(2) . . ?
C135 C134 H134 120.3(11) . . ?
C130 C135 C134 120.9(2) . . ?
C130 C135 H135 120.4(11) . . ?
C134 C135 H135 118.8(12) . . ?
C109 C136 H13A 108.2(13) . . ?
C109 C136 H13B 109.5(14) . . ?
H13A C136 H13B 101.1(17) . . ?
C137 C136 C109 119.4(2) . . ?
C137 C136 H13A 107.6(12) . . ?
C137 C136 H13B 109.5(13) . . ?
C136 C137 H13C 105.9(14) . . ?
C136 C137 H13D 110.5(15) . . ?
C136 C137 H13E 110.2(13) . . ?
H13C C137 H13D 110(2) . . ?
H13C C137 H13E 112(2) . . ?
H13D C137 H13E 108(2) . . ?
C109 C138 H13F 109.6(12) . . ?
C109 C138 H13G 108.9(12) . . ?
H13F C138 H13G 106.7(15) . . ?
C139 C138 C109 116.78(18) . . ?
C139 C138 H13F 105.1(12) . . ?
C139 C138 H13G 109.2(11) . . ?
C138 C139 H13H 111.9(14) . . ?
C138 C139 H13I 112.1(15) . . ?
C138 C139 H13J 112.7(16) . . ?
H13H C139 H13I 108(2) . . ?
H13H C139 H13J 107(2) . . ?
H13I C139 H13J 105(2) . . ?
C111 C140 H14A 112.8(14) . . ?
C111 C140 H14B 109.6(13) . . ?
C111 C140 H14C 112.0(15) . . ?
H14A C140 H14B 109.3(18) . . ?
H14A C140 H14C 105.2(19) . . ?
H14B C140 H14C 107.8(19) . . ?
C111 C141 H14D 109.0(12) . . ?
C111 C141 H14E 109.9(12) . . ?
C111 C141 H14F 113.6(13) . . ?
H14D C141 H14E 104.5(16) . . ?
H14D C141 H14F 108.1(17) . . ?
H14E C141 H14F 111.2(17) . . ?
C143 C142 N102 120.0(2) . . ?
C143 C142 C147 120.8(2) . . ?
C147 C142 N102 119.20(18) . . ?
C142 C143 C148 123.1(2) . . ?
C144 C143 C142 118.0(2) . . ?
C144 C143 C148 118.9(2) . . ?
C143 C144 H144 118.9(14) . . ?
C145 C144 C143 121.7(3) . . ?
C145 C144 H144 119.4(14) . . ?
C144 C145 H145 120.7(15) . . ?
C144 C145 C146 119.6(3) . . ?
C146 C145 H145 119.7(15) . . ?
C145 C146 H146 121.4(13) . . ?
C145 C146 C147 121.7(3) . . ?
C147 C146 H146 116.9(14) . . ?
C142 C147 C151 123.32(18) . . ?
C146 C147 C142 118.0(2) . . ?
C146 C147 C151 118.6(2) . . ?
C143 C148 H148 109.0(12) . . ?
C143 C148 C149 112.7(2) . . ?
C143 C148 C150 111.5(2) . . ?
C149 C148 H148 106.4(11) . . ?
C150 C148 H148 108.4(11) . . ?
C150 C148 C149 108.7(2) . . ?
C148 C149 H14G 109.2(15) . . ?
C148 C149 H14H 108.8(15) . . ?
C148 C149 H14I 112.2(16) . . ?
H14G C149 H14H 112(2) . . ?
H14G C149 H14I 106(2) . . ?
H14H C149 H14I 108(2) . . ?
C148 C150 H15A 112.6(15) . . ?
C148 C150 H15B 109.8(15) . . ?
C148 C150 H15C 112.0(17) . . ?
H15A C150 H15B 105(2) . . ?
H15A C150 H15C 108(2) . . ?
H15B C150 H15C 110(2) . . ?
C147 C151 H151 106.8(11) . . ?
C147 C151 C152 110.75(19) . . ?
C147 C151 C153 113.0(2) . . ?
C152 C151 H151 107.1(10) . . ?
C152 C151 C153 110.0(2) . . ?
C153 C151 H151 109.0(10) . . ?
C151 C152 H15D 108.5(12) . . ?
C151 C152 H15E 108.7(14) . . ?
C151 C152 H15F 113.6(14) . . ?
H15D C152 H15E 107.0(17) . . ?
H15D C152 H15F 108(2) . . ?
H15E C152 H15F 110(2) . . ?
C151 C153 H15G 111.2(15) . . ?
C151 C153 H15H 112.8(12) . . ?
C151 C153 H15I 112.4(16) . . ?
H15G C153 H15H 104.1(18) . . ?
H15G C153 H15I 108(2) . . ?
H15H C153 H15I 108(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.507(2) . ?
O1 C4 1.391(2) . ?
N1 C1 1.432(2) . ?
N1 C8 1.493(2) . ?
N1 C12 1.453(2) . ?
N2 C5 1.412(2) . ?
N2 C11 1.481(2) . ?
N2 C42 1.439(2) . ?
C1 C2 1.524(3) . ?
C1 C6 1.575(3) . ?
C2 C3 1.335(3) . ?
C2 C30 1.489(3) . ?
C3 H3 0.97(2) . ?
C3 C4 1.435(3) . ?
C4 C5 1.350(3) . ?
C5 C9 1.539(3) . ?
C6 C7 1.535(3) . ?
C6 C26 1.545(3) . ?
C6 C28 1.538(3) . ?
C7 H7A 0.95(2) . ?
C7 H7B 1.00(2) . ?
C7 C8 1.544(3) . ?
C8 C24 1.529(3) . ?
C8 C25 1.522(3) . ?
C9 C10 1.541(3) . ?
C9 C36 1.551(3) . ?
C9 C38 1.544(3) . ?
C10 H10A 1.015(18) . ?
C10 H10B 0.99(2) . ?
C10 C11 1.530(3) . ?
C11 C40 1.535(3) . ?
C11 C41 1.517(3) . ?
C12 C13 1.422(3) . ?
C12 C17 1.409(3) . ?
C13 C14 1.391(3) . ?
C13 C18 1.516(3) . ?
C14 H14 0.97(2) . ?
C14 C15 1.375(3) . ?
C15 H15 0.946(19) . ?
C15 C16 1.371(3) . ?
C16 H16 1.005(19) . ?
C16 C17 1.397(3) . ?
C17 C21 1.516(3) . ?
C18 H18 1.012(17) . ?
C18 C19 1.538(3) . ?
C18 C20 1.528(3) . ?
C19 H19A 1.01(2) . ?
C19 H19B 1.02(2) . ?
C19 H19C 1.07(3) . ?
C20 H20A 1.04(2) . ?
C20 H20B 1.03(2) . ?
C20 H20C 1.07(2) . ?
C21 H21 0.990(16) . ?
C21 C22 1.533(3) . ?
C21 C23 1.527(3) . ?
C22 H22A 1.02(2) . ?
C22 H22B 0.99(2) . ?
C22 H22C 0.97(2) . ?
C23 H23A 1.00(2) . ?
C23 H23B 1.02(2) . ?
C23 H23C 0.99(2) . ?
C24 H24A 1.042(19) . ?
C24 H24B 1.00(2) . ?
C24 H24C 0.97(2) . ?
C25 H25A 1.01(2) . ?
C25 H25B 0.98(2) . ?
C25 H25C 0.98(2) . ?
C26 H26A 0.970(18) . ?
C26 H26B 1.03(2) . ?
C26 C27 1.526(3) . ?
C27 H27A 1.01(2) . ?
C27 H27B 0.98(2) . ?
C27 H27C 0.97(3) . ?
C28 H28A 1.04(2) . ?
C28 H28B 0.97(2) . ?
C28 C29 1.525(3) . ?
C29 H29A 1.05(3) . ?
C29 H29B 1.03(3) . ?
C29 H29C 1.02(2) . ?
C30 C31 1.387(3) . ?
C30 C35 1.396(3) . ?
C31 H31 0.963(19) . ?
C31 C32 1.381(3) . ?
C32 H32 0.99(2) . ?
C32 C33 1.380(3) . ?
C33 H33 0.99(2) . ?
C33 C34 1.373(3) . ?
C34 H34 0.957(19) . ?
C34 C35 1.385(3) . ?
C35 H35 0.975(18) . ?
C36 H36A 0.98(2) . ?
C36 H36B 1.00(2) . ?
C36 C37 1.520(3) . ?
C37 H37A 0.95(3) . ?
C37 H37B 1.02(3) . ?
C37 H37C 1.00(2) . ?
C38 H38A 0.99(2) . ?
C38 H38B 1.01(2) . ?
C38 C39 1.516(3) . ?
C39 H39A 1.02(2) . ?
C39 H39B 1.01(2) . ?
C39 H39C 1.00(2) . ?
C40 H40A 0.99(2) . ?
C40 H40B 0.98(2) . ?
C40 H40C 1.03(2) . ?
C41 H41A 0.99(2) . ?
C41 H41B 1.00(2) . ?
C41 H41C 1.000(18) . ?
C42 C43 1.408(3) . ?
C42 C47 1.409(3) . ?
C43 C44 1.391(3) . ?
C43 C48 1.519(3) . ?
C44 H44 0.97(2) . ?
C44 C45 1.369(3) . ?
C45 H45 0.94(2) . ?
C45 C46 1.371(3) . ?
C46 H46 0.962(19) . ?
C46 C47 1.389(3) . ?
C47 C51 1.513(3) . ?
C48 H48 1.006(18) . ?
C48 C49 1.536(3) . ?
C48 C50 1.535(3) . ?
C49 H49A 1.03(2) . ?
C49 H49B 1.04(2) . ?
C49 H49C 1.00(3) . ?
C50 H50A 0.98(2) . ?
C50 H50B 0.98(2) . ?
C50 H50C 1.02(3) . ?
C51 H51 0.967(19) . ?
C51 C52 1.527(4) . ?
C51 C53 1.535(3) . ?
C52 H52A 1.02(3) . ?
C52 H52B 1.04(3) . ?
C52 H52C 0.97(2) . ?
C53 H53A 1.05(2) . ?
C53 H53B 1.01(3) . ?
C53 H53C 1.00(3) . ?
O101 C101 1.513(2) . ?
O101 C104 1.400(2) . ?
N101 C101 1.437(2) . ?
N101 C108 1.496(2) . ?
N101 C112 1.444(2) . ?
N102 C105 1.413(2) . ?
N102 C111 1.490(2) . ?
N102 C142 1.437(2) . ?
C101 C102 1.522(3) . ?
C101 C106 1.566(3) . ?
C102 C103 1.336(2) . ?
C102 C130 1.495(2) . ?
C103 H103 0.958(18) . ?
C103 C104 1.432(2) . ?
C104 C105 1.351(2) . ?
C105 C109 1.538(2) . ?
C106 C107 1.542(3) . ?
C106 C126 1.552(3) . ?
C106 C128 1.529(3) . ?
C107 H10C 0.979(19) . ?
C107 H10D 0.995(19) . ?
C107 C108 1.547(3) . ?
C108 C124 1.525(3) . ?
C108 C125 1.529(3) . ?
C109 C110 1.543(3) . ?
C109 C136 1.544(3) . ?
C109 C138 1.541(3) . ?
C110 H11A 1.01(2) . ?
C110 H11B 0.99(2) . ?
C110 C111 1.527(3) . ?
C111 C140 1.525(3) . ?
C111 C141 1.520(3) . ?
C112 C113 1.422(3) . ?
C112 C117 1.409(3) . ?
C113 C114 1.390(3) . ?
C113 C118 1.522(3) . ?
C114 H114 0.966(19) . ?
C114 C115 1.377(3) . ?
C115 H115 0.96(2) . ?
C115 C116 1.371(3) . ?
C116 H116 0.97(2) . ?
C116 C117 1.395(3) . ?
C117 C121 1.518(3) . ?
C118 H118 0.984(18) . ?
C118 C119 1.536(3) . ?
C118 C120 1.529(3) . ?
C119 H11C 1.01(2) . ?
C119 H11D 1.01(2) . ?
C119 H11E 1.04(2) . ?
C120 H12A 1.01(2) . ?
C120 H12B 1.03(2) . ?
C120 H12C 1.03(2) . ?
C121 H121 0.95(2) . ?
C121 C122 1.527(3) . ?
C121 C123 1.526(3) . ?
C122 H12D 0.98(2) . ?
C122 H12E 1.06(2) . ?
C122 H12F 1.02(2) . ?
C123 H12G 1.00(3) . ?
C123 H12H 1.00(2) . ?
C123 H12I 1.00(2) . ?
C124 H12J 1.022(19) . ?
C124 H12K 0.99(2) . ?
C124 H12L 0.99(2) . ?
C125 H12M 1.00(2) . ?
C125 H12N 1.00(2) . ?
C125 H12O 1.05(2) . ?
C126 H12P 1.035(19) . ?
C126 H12Q 0.979(18) . ?
C126 C127 1.528(3) . ?
C127 H12R 0.97(3) . ?
C127 H12S 1.01(2) . ?
C127 H12T 1.02(3) . ?
C128 H12U 0.999(18) . ?
C128 H12V 0.993(19) . ?
C128 C129 1.520(3) . ?
C129 H12W 1.02(2) . ?
C129 H12X 0.99(2) . ?
C129 H12Y 1.01(2) . ?
C130 C131 1.386(3) . ?
C130 C135 1.385(3) . ?
C131 H131 1.00(2) . ?
C131 C132 1.384(3) . ?
C132 H132 0.974(19) . ?
C132 C133 1.379(3) . ?
C133 H133 0.978(19) . ?
C133 C134 1.379(3) . ?
C134 H134 0.98(2) . ?
C134 C135 1.387(3) . ?
C135 H135 0.978(19) . ?
C136 H13A 0.96(2) . ?
C136 H13B 1.01(3) . ?
C136 C137 1.510(3) . ?
C137 H13C 0.97(2) . ?
C137 H13D 1.05(3) . ?
C137 H13E 1.03(3) . ?
C138 H13F 1.02(2) . ?
C138 H13G 0.980(19) . ?
C138 C139 1.526(3) . ?
C139 H13H 0.98(3) . ?
C139 H13I 0.97(3) . ?
C139 H13J 0.98(3) . ?
C140 H14A 1.00(2) . ?
C140 H14B 1.00(2) . ?
C140 H14C 0.96(2) . ?
C141 H14D 0.99(2) . ?
C141 H14E 1.04(2) . ?
C141 H14F 1.01(2) . ?
C142 C143 1.403(3) . ?
C142 C147 1.406(3) . ?
C143 C144 1.397(3) . ?
C143 C148 1.495(3) . ?
C144 H144 1.00(2) . ?
C144 C145 1.367(4) . ?
C145 H145 1.00(2) . ?
C145 C146 1.370(4) . ?
C146 H146 0.97(2) . ?
C146 C147 1.392(3) . ?
C147 C151 1.510(3) . ?
C148 H148 0.992(18) . ?
C148 C149 1.537(3) . ?
C148 C150 1.536(4) . ?
C149 H14G 0.99(3) . ?
C149 H14H 1.01(3) . ?
C149 H14I 0.96(3) . ?
C150 H15A 0.99(3) . ?
C150 H15B 1.03(3) . ?
C150 H15C 1.01(3) . ?
C151 H151 0.983(17) . ?
C151 C152 1.526(3) . ?
C151 C153 1.530(3) . ?
C152 H15D 1.02(2) . ?
C152 H15E 1.00(2) . ?
C152 H15F 1.06(3) . ?
C153 H15G 1.02(3) . ?
C153 H15H 1.02(2) . ?
C153 H15I 0.98(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -9.39(19) . . . . ?
O1 C1 C2 C30 169.57(17) . . . . ?
O1 C1 C6 C7 -72.72(17) . . . . ?
O1 C1 C6 C26 166.54(16) . . . . ?
O1 C1 C6 C28 45.4(2) . . . . ?
O1 C4 C5 N2 176.38(15) . . . . ?
O1 C4 C5 C9 1.5(3) . . . . ?
N1 C1 C2 C3 -131.41(18) . . . . ?
N1 C1 C2 C30 47.5(3) . . . . ?
N1 C1 C6 C7 42.93(18) . . . . ?
N1 C1 C6 C26 -77.8(2) . . . . ?
N1 C1 C6 C28 161.04(18) . . . . ?
N1 C12 C13 C14 178.01(17) . . . . ?
N1 C12 C13 C18 -1.6(3) . . . . ?
N1 C12 C17 C16 -178.20(18) . . . . ?
N1 C12 C17 C21 -1.4(3) . . . . ?
N2 C5 C9 C10 6.7(2) . . . . ?
N2 C5 C9 C36 -112.24(18) . . . . ?
N2 C5 C9 C38 127.53(17) . . . . ?
N2 C42 C43 C44 -178.19(18) . . . . ?
N2 C42 C43 C48 1.2(3) . . . . ?
N2 C42 C47 C46 178.66(19) . . . . ?
N2 C42 C47 C51 -1.8(3) . . . . ?
C1 O1 C4 C3 -7.15(18) . . . . ?
C1 O1 C4 C5 175.76(16) . . . . ?
C1 N1 C8 C7 23.4(2) . . . . ?
C1 N1 C8 C24 143.8(2) . . . . ?
C1 N1 C8 C25 -95.6(2) . . . . ?
C1 N1 C12 C13 -109.2(2) . . . . ?
C1 N1 C12 C17 70.3(3) . . . . ?
C1 C2 C3 C4 5.8(2) . . . . ?
C1 C2 C30 C31 94.1(3) . . . . ?
C1 C2 C30 C35 -93.9(2) . . . . ?
C1 C6 C7 C8 -29.8(2) . . . . ?
C1 C6 C26 C27 143.8(2) . . . . ?
C1 C6 C28 C29 -179.2(2) . . . . ?
C2 C1 C6 C7 175.85(17) . . . . ?
C2 C1 C6 C26 55.1(2) . . . . ?
C2 C1 C6 C28 -66.0(2) . . . . ?
C2 C3 C4 O1 0.8(2) . . . . ?
C2 C3 C4 C5 177.4(2) . . . . ?
C2 C30 C31 C32 174.4(2) . . . . ?
C2 C30 C35 C34 -173.98(18) . . . . ?
C3 C2 C30 C31 -87.1(2) . . . . ?
C3 C2 C30 C35 84.9(2) . . . . ?
C3 C4 C5 N2 0.1(3) . . . . ?
C3 C4 C5 C9 -174.75(18) . . . . ?
C4 O1 C1 N1 137.19(14) . . . . ?
C4 O1 C1 C2 9.95(17) . . . . ?
C4 O1 C1 C6 -114.25(15) . . . . ?
C4 C5 C9 C10 -177.78(19) . . . . ?
C4 C5 C9 C36 63.3(3) . . . . ?
C4 C5 C9 C38 -56.9(3) . . . . ?
C5 N2 C11 C10 -27.46(18) . . . . ?
C5 N2 C11 C40 91.25(19) . . . . ?
C5 N2 C11 C41 -147.40(16) . . . . ?
C5 N2 C42 C43 -101.5(2) . . . . ?
C5 N2 C42 C47 79.9(2) . . . . ?
C5 C9 C10 C11 -23.5(2) . . . . ?
C5 C9 C36 C37 175.0(2) . . . . ?
C5 C9 C38 C39 -57.9(3) . . . . ?
C6 C1 C2 C3 103.7(2) . . . . ?
C6 C1 C2 C30 -77.4(2) . . . . ?
C6 C7 C8 N1 6.3(2) . . . . ?
C6 C7 C8 C24 -114.8(2) . . . . ?
C6 C7 C8 C25 126.0(2) . . . . ?
C7 C6 C26 C27 33.4(3) . . . . ?
C7 C6 C28 C29 -69.7(3) . . . . ?
C8 N1 C1 O1 67.24(19) . . . . ?
C8 N1 C1 C2 -176.04(17) . . . . ?
C8 N1 C1 C6 -42.9(2) . . . . ?
C8 N1 C12 C13 88.7(2) . . . . ?
C8 N1 C12 C17 -91.8(2) . . . . ?
C9 C10 C11 N2 31.0(2) . . . . ?
C9 C10 C11 C40 -89.0(2) . . . . ?
C9 C10 C11 C41 150.26(18) . . . . ?
C10 C9 C36 C37 62.5(3) . . . . ?
C10 C9 C38 C39 57.1(3) . . . . ?
C11 N2 C5 C4 -162.14(18) . . . . ?
C11 N2 C5 C9 13.46(19) . . . . ?
C11 N2 C42 C43 87.1(2) . . . . ?
C11 N2 C42 C47 -91.5(2) . . . . ?
C12 N1 C1 O1 -96.8(2) . . . . ?
C12 N1 C1 C2 20.0(3) . . . . ?
C12 N1 C1 C6 153.08(18) . . . . ?
C12 N1 C8 C7 -171.91(18) . . . . ?
C12 N1 C8 C24 -51.5(3) . . . . ?
C12 N1 C8 C25 69.0(2) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C12 C13 C18 C19 -121.7(2) . . . . ?
C12 C13 C18 C20 115.5(2) . . . . ?
C12 C17 C21 C22 120.7(2) . . . . ?
C12 C17 C21 C23 -116.6(2) . . . . ?
C13 C12 C17 C16 1.3(3) . . . . ?
C13 C12 C17 C21 178.05(18) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C13 C18 C19 58.7(3) . . . . ?
C14 C13 C18 C20 -64.1(2) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C12 -0.2(3) . . . . ?
C15 C16 C17 C21 -177.3(2) . . . . ?
C16 C17 C21 C22 -62.5(3) . . . . ?
C16 C17 C21 C23 60.2(2) . . . . ?
C17 C12 C13 C14 -1.5(3) . . . . ?
C17 C12 C13 C18 178.87(18) . . . . ?
C18 C13 C14 C15 -179.7(2) . . . . ?
C26 C6 C7 C8 87.1(2) . . . . ?
C26 C6 C28 C29 59.3(3) . . . . ?
C28 C6 C7 C8 -146.98(18) . . . . ?
C28 C6 C26 C27 -94.0(3) . . . . ?
C30 C2 C3 C4 -173.25(16) . . . . ?
C30 C31 C32 C33 -1.1(3) . . . . ?
C31 C30 C35 C34 -1.7(3) . . . . ?
C31 C32 C33 C34 -0.7(3) . . . . ?
C32 C33 C34 C35 1.3(3) . . . . ?
C33 C34 C35 C30 -0.1(3) . . . . ?
C35 C30 C31 C32 2.2(3) . . . . ?
C36 C9 C10 C11 93.9(2) . . . . ?
C36 C9 C38 C39 -179.7(2) . . . . ?
C38 C9 C10 C11 -145.83(18) . . . . ?
C38 C9 C36 C37 -60.6(3) . . . . ?
C42 N2 C5 C4 25.6(3) . . . . ?
C42 N2 C5 C9 -158.77(16) . . . . ?
C42 N2 C11 C10 145.02(17) . . . . ?
C42 N2 C11 C40 -96.3(2) . . . . ?
C42 N2 C11 C41 25.1(2) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
C42 C43 C48 C49 124.8(2) . . . . ?
C42 C43 C48 C50 -113.3(2) . . . . ?
C42 C47 C51 C52 -112.6(2) . . . . ?
C42 C47 C51 C53 124.3(2) . . . . ?
C43 C42 C47 C46 0.0(3) . . . . ?
C43 C42 C47 C51 179.53(19) . . . . ?
C43 C44 C45 C46 0.6(4) . . . . ?
C44 C43 C48 C49 -55.8(3) . . . . ?
C44 C43 C48 C50 66.1(3) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C45 C46 C47 C42 -0.2(3) . . . . ?
C45 C46 C47 C51 -179.7(2) . . . . ?
C46 C47 C51 C52 66.9(3) . . . . ?
C46 C47 C51 C53 -56.2(3) . . . . ?
C47 C42 C43 C44 0.4(3) . . . . ?
C47 C42 C43 C48 179.79(18) . . . . ?
C48 C43 C44 C45 179.9(2) . . . . ?
O101 C101 C102 C103 -5.3(2) . . . . ?
O101 C101 C102 C130 172.22(19) . . . . ?
O101 C101 C106 C107 -73.13(16) . . . . ?
O101 C101 C106 C126 166.71(14) . . . . ?
O101 C101 C106 C128 45.57(19) . . . . ?
O101 C104 C105 N102 178.39(18) . . . . ?
O101 C104 C105 C109 1.0(3) . . . . ?
N101 C101 C102 C103 -127.32(18) . . . . ?
N101 C101 C102 C130 50.2(3) . . . . ?
N101 C101 C106 C107 43.27(16) . . . . ?
N101 C101 C106 C126 -76.89(17) . . . . ?
N101 C101 C106 C128 161.97(15) . . . . ?
N101 C112 C113 C114 179.21(17) . . . . ?
N101 C112 C113 C118 0.4(3) . . . . ?
N101 C112 C117 C116 -179.21(17) . . . . ?
N101 C112 C117 C121 -1.2(3) . . . . ?
N102 C105 C109 C110 4.7(2) . . . . ?
N102 C105 C109 C136 -114.52(19) . . . . ?
N102 C105 C109 C138 122.24(19) . . . . ?
N102 C142 C143 C144 179.85(18) . . . . ?
N102 C142 C143 C148 0.5(3) . . . . ?
N102 C142 C147 C146 -177.80(18) . . . . ?
N102 C142 C147 C151 2.2(3) . . . . ?
C101 O101 C104 C103 -2.8(2) . . . . ?
C101 O101 C104 C105 179.53(18) . . . . ?
C101 N101 C108 C107 24.68(18) . . . . ?
C101 N101 C108 C124 145.24(18) . . . . ?
C101 N101 C108 C125 -94.0(2) . . . . ?
C101 N101 C112 C113 -111.2(2) . . . . ?
C101 N101 C112 C117 67.9(2) . . . . ?
C101 C102 C103 C104 4.1(2) . . . . ?
C101 C102 C130 C131 89.2(3) . . . . ?
C101 C102 C130 C135 -98.8(2) . . . . ?
C101 C106 C107 C108 -29.02(18) . . . . ?
C101 C106 C126 C127 140.6(2) . . . . ?
C101 C106 C128 C129 176.37(18) . . . . ?
C102 C101 C106 C107 175.10(16) . . . . ?
C102 C101 C106 C126 54.9(2) . . . . ?
C102 C101 C106 C128 -66.2(2) . . . . ?
C102 C103 C104 O101 -0.8(2) . . . . ?
C102 C103 C104 C105 176.5(2) . . . . ?
C102 C130 C131 C132 171.93(18) . . . . ?
C102 C130 C135 C134 -172.13(19) . . . . ?
C103 C102 C130 C131 -93.5(2) . . . . ?
C103 C102 C130 C135 78.4(3) . . . . ?
C103 C104 C105 N102 1.4(3) . . . . ?
C103 C104 C105 C109 -176.0(2) . . . . ?
C104 O101 C101 N101 130.75(16) . . . . ?
C104 O101 C101 C102 4.82(19) . . . . ?
C104 O101 C101 C106 -120.12(16) . . . . ?
C104 C105 C109 C110 -177.6(2) . . . . ?
C104 C105 C109 C136 63.2(3) . . . . ?
C104 C105 C109 C138 -60.0(3) . . . . ?
C105 N102 C111 C110 -25.8(2) . . . . ?
C105 N102 C111 C140 92.9(2) . . . . ?
C105 N102 C111 C141 -145.35(19) . . . . ?
C105 N102 C142 C143 -109.2(2) . . . . ?
C105 N102 C142 C147 71.0(3) . . . . ?
C105 C109 C110 C111 -20.8(2) . . . . ?
C105 C109 C136 C137 179.9(2) . . . . ?
C105 C109 C138 C139 -158.1(2) . . . . ?
C106 C101 C102 C103 108.05(19) . . . . ?
C106 C101 C102 C130 -74.4(3) . . . . ?
C106 C107 C108 N101 4.89(19) . . . . ?
C106 C107 C108 C124 -117.00(18) . . . . ?
C106 C107 C108 C125 124.47(18) . . . . ?
C107 C106 C126 C127 30.7(3) . . . . ?
C107 C106 C128 C129 -73.2(2) . . . . ?
C108 N101 C101 O101 66.45(19) . . . . ?
C108 N101 C101 C102 -177.28(15) . . . . ?
C108 N101 C101 C106 -44.03(17) . . . . ?
C108 N101 C112 C113 86.0(2) . . . . ?
C108 N101 C112 C117 -95.0(2) . . . . ?
C109 C110 C111 N102 28.3(2) . . . . ?
C109 C110 C111 C140 -91.3(2) . . . . ?
C109 C110 C111 C141 147.34(19) . . . . ?
C110 C109 C136 C137 67.2(3) . . . . ?
C110 C109 C138 C139 -46.1(3) . . . . ?
C111 N102 C105 C104 -164.11(19) . . . . ?
C111 N102 C105 C109 13.6(2) . . . . ?
C111 N102 C142 C143 89.2(2) . . . . ?
C111 N102 C142 C147 -90.6(2) . . . . ?
C112 N101 C101 O101 -98.38(19) . . . . ?
C112 N101 C101 C102 17.9(3) . . . . ?
C112 N101 C101 C106 151.14(16) . . . . ?
C112 N101 C108 C107 -169.77(16) . . . . ?
C112 N101 C108 C124 -49.2(2) . . . . ?
C112 N101 C108 C125 71.6(2) . . . . ?
C112 C113 C114 C115 -0.2(3) . . . . ?
C112 C113 C118 C119 -124.5(2) . . . . ?
C112 C113 C118 C120 112.9(2) . . . . ?
C112 C117 C121 C122 117.1(2) . . . . ?
C112 C117 C121 C123 -120.5(2) . . . . ?
C113 C112 C117 C116 -0.2(3) . . . . ?
C113 C112 C117 C121 177.80(17) . . . . ?
C113 C114 C115 C116 0.3(3) . . . . ?
C114 C113 C118 C119 56.7(2) . . . . ?
C114 C113 C118 C120 -65.9(2) . . . . ?
C114 C115 C116 C117 -0.3(3) . . . . ?
C115 C116 C117 C112 0.3(3) . . . . ?
C115 C116 C117 C121 -177.9(2) . . . . ?
C116 C117 C121 C122 -64.9(3) . . . . ?
C116 C117 C121 C123 57.5(3) . . . . ?
C117 C112 C113 C114 0.1(3) . . . . ?
C117 C112 C113 C118 -178.66(18) . . . . ?
C118 C113 C114 C115 178.71(19) . . . . ?
C126 C106 C107 C108 87.1(2) . . . . ?
C126 C106 C128 C129 54.9(2) . . . . ?
C128 C106 C107 C108 -147.80(17) . . . . ?
C128 C106 C126 C127 -96.2(2) . . . . ?
C130 C102 C103 C104 -173.71(18) . . . . ?
C130 C131 C132 C133 -0.1(3) . . . . ?
C131 C130 C135 C134 0.1(3) . . . . ?
C131 C132 C133 C134 0.3(3) . . . . ?
C132 C133 C134 C135 -0.4(3) . . . . ?
C133 C134 C135 C130 0.2(3) . . . . ?
C135 C130 C131 C132 -0.1(3) . . . . ?
C136 C109 C110 C111 96.5(2) . . . . ?
C136 C109 C138 C139 79.7(2) . . . . ?
C138 C109 C110 C111 -138.10(19) . . . . ?
C138 C109 C136 C137 -57.6(3) . . . . ?
C142 N102 C105 C104 32.4(3) . . . . ?
C142 N102 C105 C109 -149.89(18) . . . . ?
C142 N102 C111 C110 137.96(19) . . . . ?
C142 N102 C111 C140 -103.3(2) . . . . ?
C142 N102 C111 C141 18.5(3) . . . . ?
C142 C143 C144 C145 -1.9(4) . . . . ?
C142 C143 C148 C149 124.0(2) . . . . ?
C142 C143 C148 C150 -113.5(3) . . . . ?
C142 C147 C151 C152 -105.4(2) . . . . ?
C142 C147 C151 C153 130.7(2) . . . . ?
C143 C142 C147 C146 2.4(3) . . . . ?
C143 C142 C147 C151 -177.57(19) . . . . ?
C143 C144 C145 C146 2.1(4) . . . . ?
C144 C143 C148 C149 -55.3(3) . . . . ?
C144 C143 C148 C150 67.2(3) . . . . ?
C144 C145 C146 C147 0.1(4) . . . . ?
C145 C146 C147 C142 -2.3(4) . . . . ?
C145 C146 C147 C151 177.7(2) . . . . ?
C146 C147 C151 C152 74.6(3) . . . . ?
C146 C147 C151 C153 -49.3(3) . . . . ?
C147 C142 C143 C144 -0.4(3) . . . . ?
C147 C142 C143 C148 -179.66(19) . . . . ?
C148 C143 C144 C145 177.4(2) . . . . ?
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
1.0001 0.0006 -0.0002 0.0008 0.0464 0.0233
-1.0001 -0.0006 0.0002 -0.0008 -0.0464 -0.0233
-0.0009 1.0011 1.9970 0.0596 -0.0157 0.0824
0.0009 -1.0011 -1.9970 -0.0596 0.0157 -0.0824
-0.0003 0.0011 0.9983 0.0338 -0.0040 0.0210
0.0003 -0.0011 -0.9983 -0.0338 0.0040 -0.0210
1.0002 0.9984 -0.9980 -0.0408 0.0428 0.0426
-1.0002 -0.9984 0.9980 0.0408 -0.0428 -0.0426
1.0001 -0.9971 0.9975 0.0425 0.0499 0.0040
-1.0001 0.9971 -0.9975 -0.0425 -0.0499 -0.0040
-1.0003 1.9960 -0.9970 -0.0504 -0.0575 0.0363
-2.0011 1.9976 0.9997 0.0163 -0.1119 0.0551
-0.0001 -0.9978 0.9978 0.0417 0.0036 -0.0193
