# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_exp_1222_auto
_database_code_depnum_ccdc_archive 'CCDC 2429005'
loop_
_audit_author_name
_audit_author_address
jinge
;HQU
China
;
_audit_update_record             
;
2025-03-05 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_audit_creation_date             2024-11-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H26 N2 O3'
_chemical_formula_sum            'C35 H26 N2 O3'
_chemical_formula_weight         522.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.31170(10)
_cell_length_b                   17.10750(10)
_cell_length_c                   18.38360(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5129.99(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    45080
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.8520
_cell_measurement_theta_min      3.5450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.020
_diffrn_reflns_theta_min         3.529
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00 178.00   0.50    0.60    --  108.71  15.00-120.00  248
  2  ω    138.00 176.00   0.50    0.60    --  108.71 125.00-120.00   76
  3  ω     82.00 168.00   0.50    0.60    --  108.71  30.00 120.00  172
  4  ω    -33.00 105.00   0.50    0.10    --   43.10   0.00  60.00  276
  5  ω    -12.00  67.00   0.50    0.10    --   43.10 -57.00   0.00  158
  6  ω     40.00  74.00   0.50    0.60    --  108.71 -77.00-150.00   68
  7  ω     43.00  99.00   0.50    0.60    --  108.71 -77.00 -90.00  112
  8  ω     42.00  67.00   0.50    0.60    --  108.71 -61.00 -60.00   50
  9  ω     42.00  68.00   0.50    0.60    --  108.71 -61.00 -30.00   52
 10  ω     39.00  65.00   0.50    0.60    --  108.71 -61.00  90.00   52
 11  ω     38.00  66.00   0.50    0.60    --  108.71 -95.00  60.00   56
 12  ω     39.00 116.00   0.50    0.60    --  108.71-125.00  30.00  154
 13  ω     47.00 118.00   0.50    0.60    --  108.71-126.00 -13.69  142
 14  ω     38.00  97.00   0.50    0.10    --   43.10-125.00  30.00  118
 15  ω     47.00  87.00   0.50    0.60    --  108.71-125.00-120.00   80
 16  ω     73.00 115.00   0.50    0.60    --  108.71-125.00-150.00   84
 17  ω     86.00 116.00   0.50    0.60    --  108.71-125.00-180.00   60
 18  ω     39.00  78.00   0.50    0.60    --  108.71-125.00-180.00   78
 19  ω     64.00 104.00   0.50    0.60    --  108.71 -95.00-120.00   80
 20  ω     69.00  95.00   0.50    0.60    --  108.71 -95.00 -90.00   52
 21  ω     38.00  63.00   0.50    0.60    --  108.71 -95.00 -90.00   50
 22  ω     75.00 105.00   0.50    0.60    --  108.71 -95.00   0.00   60
 23  ω     71.00  96.00   0.50    0.60    --  108.71 -95.00  60.00   50
 24  ω    -76.00 -36.00   0.50    0.60    --  -96.00 125.00 120.00   80
 25  ω    -72.00 -42.00   0.50    0.60    --  -96.00  61.00  90.00   60
 26  ω   -101.00 -45.00   0.50    0.60    --  -96.00  77.00 120.00  112
 27  ω    -50.00 -20.00   0.50    0.60    --  -96.00  45.00 120.00   60
 28  ω    -49.00 -21.00   0.50    0.60    --  -96.00  45.00 -30.00   56
 29  ω    -50.00 -25.00   0.50    0.60    --  -96.00  45.00 -60.00   50
 30  ω    -51.00 -26.00   0.50    0.60    --  -96.00  45.00 -90.00   50
 31  ω    -43.00  12.00   0.50    0.10    --  -43.10  38.00-180.00  110
 32  ω    -91.00 -36.00   0.50    0.60    --  -96.00 125.00-150.00  110
 33  ω    -55.00 -29.00   0.50    0.60    --  -96.00 125.00-120.00   52
 34  ω     -9.00  18.00   0.50    0.10    --  -43.10  19.00  30.00   54
 35  ω   -176.00 -56.00   0.50    0.60    --  -96.00 -15.00   0.00  240
 36  ω   -171.00 -70.00   0.50    0.60    --  -96.00 -45.00 -30.00  202
 37  ω   -107.00 -81.00   0.50    0.60    --  -96.00 -95.00  60.00   52
 38  ω   -113.00 -79.00   0.50    0.10    --  -43.10-125.00  90.00   68
 39  ω   -173.00-130.00   0.50    0.60    --  -96.00 -95.00  60.00   86
 40  ω   -113.00 -31.00   0.50    0.10    --  -43.10 -77.00-120.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0836289000
_diffrn_orient_matrix_UB_12      -0.0286628000
_diffrn_orient_matrix_UB_13      -0.0283482000
_diffrn_orient_matrix_UB_21      0.0238957000
_diffrn_orient_matrix_UB_22      0.0847929000
_diffrn_orient_matrix_UB_23      -0.0186407000
_diffrn_orient_matrix_UB_31      0.0367559000
_diffrn_orient_matrix_UB_32      0.0100464000
_diffrn_orient_matrix_UB_33      0.0766295000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                10039
_reflns_number_total             10347
_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 > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 4342 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         10347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.028
_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)+(0.0364P)²+1.4597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00Q(H00Q), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C014(H014), C016(H016), C01B(H01B), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01L), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01M), C01M(H01N), C01N(H01O), C01P(H01P), C01S(H01S), C01T(H01T),
 C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025)
1.b Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C01O(H01A,H01C,H01H), C01V(H01Q,H01R,H01U), C026(H02A,
 H02B,H02C), C027(H02D,H02E,H02F), C028(H02G,H02H,H02I)
;
_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
O001 O 0.14986(8) 0.21887(8) 0.41560(8) 0.0249(3) Uani 1 1 d . . . . .
O002 O 0.21809(8) 0.50819(9) 0.51060(8) 0.0235(3) Uani 1 1 d . . . . .
O003 O 0.11157(9) 0.17640(9) 0.52604(8) 0.0257(3) Uani 1 1 d . . . . .
O004 O -0.22998(9) 0.49577(9) 0.49640(8) 0.0278(3) Uani 1 1 d . . . . .
O005 O 0.20655(9) 0.80400(9) 0.68046(8) 0.0282(3) Uani 1 1 d . . . . .
O006 O 0.15782(10) 0.68473(9) 0.65373(9) 0.0342(4) Uani 1 1 d . . . . .
N007 N 0.07061(10) 0.45028(9) 0.58025(9) 0.0181(3) Uani 1 1 d . . . . .
N008 N -0.17573(10) 0.54288(10) 0.60265(9) 0.0190(3) Uani 1 1 d . . . . .
N009 N 0.17279(9) 0.45864(9) 0.40235(9) 0.0174(3) Uani 1 1 d . . . . .
N00A N -0.08342(10) 0.54791(10) 0.42028(9) 0.0222(3) Uani 1 1 d . . . . .
C00B C -0.01917(12) 0.36422(11) 0.52919(10) 0.0181(4) Uani 1 1 d . . . . .
C00C C 0.04081(11) 0.38619(11) 0.47445(10) 0.0170(4) Uani 1 1 d . . . . .
C00D C -0.11223(12) 0.22545(11) 0.36683(10) 0.0181(4) Uani 1 1 d . . . . .
C00E C 0.09670(12) 0.19905(11) 0.45754(11) 0.0204(4) Uani 1 1 d . . . . .
C00F C 0.09175(12) 0.43991(11) 0.50862(10) 0.0175(4) Uani 1 1 d . . . . .
C00G C 0.12161(11) 0.41378(11) 0.28488(10) 0.0186(4) Uani 1 1 d . . . . .
C00H C 0.01668(11) 0.30783(11) 0.35695(10) 0.0172(4) Uani 1 1 d . . . . .
C00I C 0.02862(11) 0.30410(11) 0.28229(10) 0.0194(4) Uani 1 1 d . . . . .
H00I H 0.003461 0.263361 0.255183 0.023 Uiso 1 1 calc R U . . .
C00J C -0.01602(12) 0.59264(11) 0.40387(11) 0.0208(4) Uani 1 1 d . . . . .
C00K C 0.16449(12) 0.47337(10) 0.47634(10) 0.0177(4) Uani 1 1 d . . . . .
C00L C 0.11612(11) 0.41346(10) 0.36153(10) 0.0166(4) Uani 1 1 d . . . . .
C00M C -0.02961(12) 0.24165(11) 0.38990(10) 0.0179(4) Uani 1 1 d . . . . .
C00N C 0.00366(11) 0.40390(11) 0.59369(10) 0.0185(4) Uani 1 1 d . . . . .
C00O C 0.05564(11) 0.36792(11) 0.39796(10) 0.0168(4) Uani 1 1 d . . . . .
C00P C -0.10154(12) 0.55990(11) 0.49219(11) 0.0198(4) Uani 1 1 d . . . . .
C00Q C 0.07652(12) 0.35869(12) 0.24675(10) 0.0194(4) Uani 1 1 d . . . . .
H00Q H 0.078588 0.358442 0.195106 0.023 Uiso 1 1 calc R U . . .
C00R C -0.15348(12) 0.15844(11) 0.39514(11) 0.0203(4) Uani 1 1 d . . . . .
C00S C -0.17317(12) 0.52855(11) 0.52799(11) 0.0207(4) Uani 1 1 d . . . . .
C00T C -0.04820(12) 0.61323(11) 0.52377(10) 0.0184(4) Uani 1 1 d . . . . .
C00U C -0.02154(11) 0.69934(11) 0.63473(11) 0.0189(4) Uani 1 1 d . . . . .
C00V C 0.25672(11) 0.46442(12) 0.37630(10) 0.0187(4) Uani 1 1 d . . . . .
C00W C 0.17083(12) 0.47226(12) 0.24131(10) 0.0218(4) Uani 1 1 d . . . . .
H00A H 0.175257 0.521259 0.268645 0.033 Uiso 1 1 calc R U . . .
H00B H 0.143353 0.482149 0.194807 0.033 Uiso 1 1 calc R U . . .
H00C H 0.225793 0.451267 0.232244 0.033 Uiso 1 1 calc R U . . .
C00X C -0.11485(12) 0.11236(11) 0.44918(11) 0.0223(4) Uani 1 1 d . . . . .
H00X H -0.143502 0.069747 0.470434 0.027 Uiso 1 1 calc R U . . .
C00Y C -0.11897(12) 0.59451(12) 0.71708(10) 0.0204(4) Uani 1 1 d . . . . .
C00Z C -0.38402(13) 0.59725(12) 0.66602(11) 0.0239(4) Uani 1 1 d . . . . .
H00Z H -0.415206 0.643378 0.673907 0.029 Uiso 1 1 calc R U . . .
C010 C -0.13405(12) 0.31236(12) 0.59606(11) 0.0230(4) Uani 1 1 d . . . . .
H010 H -0.182980 0.282259 0.597117 0.028 Uiso 1 1 calc R U . . .
C011 C -0.30311(12) 0.60254(12) 0.64271(11) 0.0218(4) Uani 1 1 d . . . . .
H011 H -0.278905 0.652235 0.634321 0.026 Uiso 1 1 calc R U . . .
C012 C -0.15530(12) 0.27336(11) 0.31631(10) 0.0201(4) Uani 1 1 d . . . . .
H012 H -0.130630 0.320137 0.299095 0.024 Uiso 1 1 calc R U . . .
C013 C -0.11789(12) 0.59065(11) 0.64030(10) 0.0190(4) Uani 1 1 d . . . . .
C014 C 0.29501(12) 0.53632(12) 0.36990(10) 0.0214(4) Uani 1 1 d . . . . .
H014 H 0.266370 0.583134 0.381162 0.026 Uiso 1 1 calc R U . . .
C015 C 0.00997(12) 0.63334(11) 0.46687(10) 0.0195(4) Uani 1 1 d . . . . .
C016 C -0.37365(12) 0.45708(12) 0.66570(11) 0.0232(4) Uani 1 1 d . . . . .
H016 H -0.397910 0.407314 0.673623 0.028 Uiso 1 1 calc R U . . .
C017 C -0.06008(11) 0.63525(11) 0.59953(11) 0.0189(4) Uani 1 1 d . . . . .
C018 C 0.00744(11) 0.19190(11) 0.43945(10) 0.0195(4) Uani 1 1 d . . . . .
C019 C -0.25808(12) 0.53506(12) 0.63180(10) 0.0194(4) Uani 1 1 d . . . . .
C01A C 0.01251(12) 0.76751(11) 0.59374(10) 0.0200(4) Uani 1 1 d . . . . .
C01B C 0.29809(12) 0.39556(12) 0.36155(11) 0.0222(4) Uani 1 1 d . . . . .
H01B H 0.271397 0.346605 0.367424 0.027 Uiso 1 1 calc R U . . .
C01C C -0.01274(13) 0.87495(12) 0.50649(11) 0.0245(4) Uani 1 1 d . . . . .
C01D C -0.23294(12) 0.13939(12) 0.36903(11) 0.0235(4) Uani 1 1 d . . . . .
H01D H -0.260222 0.094508 0.387461 0.028 Uiso 1 1 calc R U . . .
C01E C -0.09167(12) 0.31948(11) 0.53157(11) 0.0203(4) Uani 1 1 d . . . . .
H01E H -0.111241 0.294336 0.488891 0.024 Uiso 1 1 calc R U . . .
C01F C -0.23168(13) 0.25296(12) 0.29224(11) 0.0235(4) Uani 1 1 d . . . . .
H01F H -0.258857 0.285248 0.257797 0.028 Uiso 1 1 calc R U . . .
C01G C -0.10685(13) 0.34837(12) 0.66016(11) 0.0234(4) Uani 1 1 d . . . . .
H01G H -0.135971 0.340321 0.704283 0.028 Uiso 1 1 calc R U . . .
C01H C -0.41906(12) 0.52451(13) 0.67772(11) 0.0241(4) Uani 1 1 d . . . . .
H01L H -0.474203 0.520791 0.693985 0.029 Uiso 1 1 calc R U . . .
C01I C 0.37619(13) 0.53882(13) 0.34667(11) 0.0244(4) Uani 1 1 d . . . . .
H01I H 0.403157 0.587735 0.341592 0.029 Uiso 1 1 calc R U . . .
C01J C -0.27075(12) 0.18463(13) 0.31781(12) 0.0254(4) Uani 1 1 d . . . . .
H01J H -0.323061 0.170192 0.299489 0.031 Uiso 1 1 calc R U . . .
C01K C 0.41789(13) 0.47022(14) 0.33092(11) 0.0267(4) Uani 1 1 d . . . . .
H01K H 0.473313 0.472288 0.315162 0.032 Uiso 1 1 calc R U . . .
C01L C -0.07247(12) 0.65228(12) 0.75003(10) 0.0217(4) Uani 1 1 d . . . . .
H01M H -0.070627 0.654801 0.801629 0.026 Uiso 1 1 calc R U . . .
C01M C 0.02404(13) 0.59933(12) 0.33676(11) 0.0242(4) Uani 1 1 d . . . . .
H01N H 0.004603 0.572483 0.294940 0.029 Uiso 1 1 calc R U . . .
C01N C -0.02848(12) 0.70660(12) 0.70970(11) 0.0211(4) Uani 1 1 d . . . . .
H01O H -0.002805 0.749249 0.733704 0.025 Uiso 1 1 calc R U . . .
C01O C 0.10298(12) 0.50667(12) 0.63297(11) 0.0218(4) Uani 1 1 d . . . . .
H01A H 0.134611 0.478946 0.670234 0.033 Uiso 1 1 calc R U . . .
H01C H 0.057403 0.534600 0.656002 0.033 Uiso 1 1 calc R U . . .
H01H H 0.138570 0.544155 0.607917 0.033 Uiso 1 1 calc R U . . .
C01P C 0.08246(12) 0.67736(12) 0.46197(11) 0.0233(4) Uani 1 1 d . . . . .
H01P H 0.104019 0.702597 0.503836 0.028 Uiso 1 1 calc R U . . .
C01Q C 0.09024(12) 0.79798(12) 0.60597(11) 0.0221(4) Uani 1 1 d . . . . .
C01R C 0.15261(13) 0.75455(12) 0.64924(11) 0.0239(4) Uani 1 1 d . . . . .
C01S C -0.03813(13) 0.39543(12) 0.65972(11) 0.0217(4) Uani 1 1 d . . . . .
H01S H -0.019881 0.421086 0.702598 0.026 Uiso 1 1 calc R U . . .
C01T C -0.03669(12) 0.12879(11) 0.47092(11) 0.0222(4) Uani 1 1 d . . . . .
H01T H -0.011550 0.097697 0.507465 0.027 Uiso 1 1 calc R U . . .
C01U C -0.04175(12) 0.80818(11) 0.54524(10) 0.0211(4) Uani 1 1 d . . . . .
C01V C -0.16548(13) 0.53841(13) 0.76570(11) 0.0244(4) Uani 1 1 d . . . . .
H01Q H -0.221830 0.557088 0.772044 0.037 Uiso 1 1 calc R U . . .
H01R H -0.138426 0.535423 0.813214 0.037 Uiso 1 1 calc R U . . .
H01U H -0.166283 0.486441 0.743289 0.037 Uiso 1 1 calc R U . . .
C01W C 0.11647(14) 0.86729(12) 0.56972(11) 0.0258(4) Uani 1 1 d . . . . .
H01W H 0.168931 0.888597 0.580236 0.031 Uiso 1 1 calc R U . . .
C01X C 0.09249(13) 0.64612(12) 0.33353(11) 0.0249(4) Uani 1 1 d . . . . .
H01X H 0.120047 0.653079 0.288470 0.030 Uiso 1 1 calc R U . . .
C01Y C 0.37888(13) 0.39868(13) 0.33812(12) 0.0267(4) Uani 1 1 d . . . . .
H01Y H 0.407454 0.351786 0.327006 0.032 Uiso 1 1 calc R U . . .
C01Z C -0.29289(12) 0.46209(12) 0.64214(11) 0.0215(4) Uani 1 1 d . . . . .
H01Z H -0.261947 0.416025 0.633238 0.026 Uiso 1 1 calc R U . . .
C020 C 0.12205(13) 0.68371(12) 0.39611(12) 0.0256(4) Uani 1 1 d . . . . .
H020 H 0.170555 0.714265 0.392937 0.031 Uiso 1 1 calc R U . . .
C021 C -0.12506(13) 0.78600(12) 0.53449(11) 0.0239(4) Uani 1 1 d . . . . .
H021 H -0.146762 0.743294 0.561335 0.029 Uiso 1 1 calc R U . . .
C022 C -0.14416(14) 0.88836(13) 0.44648(11) 0.0299(5) Uani 1 1 d . . . . .
H022 H -0.178439 0.914279 0.412362 0.036 Uiso 1 1 calc R U . . .
C023 C -0.06564(14) 0.91295(13) 0.45659(11) 0.0283(5) Uani 1 1 d . . . . .
H023 H -0.045893 0.956457 0.429676 0.034 Uiso 1 1 calc R U . . .
C024 C -0.17454(13) 0.82471(13) 0.48644(11) 0.0280(4) Uani 1 1 d . . . . .
H024 H -0.229762 0.808438 0.480067 0.034 Uiso 1 1 calc R U . . .
C025 C 0.06732(14) 0.90317(12) 0.52033(12) 0.0276(4) Uani 1 1 d . . . . .
H025 H 0.086881 0.947700 0.494799 0.033 Uiso 1 1 calc R U . . .
C026 C 0.19759(13) 0.17348(14) 0.54538(13) 0.0302(5) Uani 1 1 d . . . . .
H02A H 0.226321 0.137690 0.512474 0.045 Uiso 1 1 calc R U . . .
H02B H 0.203244 0.154902 0.595554 0.045 Uiso 1 1 calc R U . . .
H02C H 0.221413 0.225877 0.541187 0.045 Uiso 1 1 calc R U . . .
C027 C -0.12256(15) 0.49431(14) 0.36954(12) 0.0305(5) Uani 1 1 d . . . . .
H02D H -0.158522 0.523722 0.336756 0.046 Uiso 1 1 calc R U . . .
H02E H -0.155031 0.455919 0.396650 0.046 Uiso 1 1 calc R U . . .
H02F H -0.080483 0.467216 0.341042 0.046 Uiso 1 1 calc R U . . .
C028 C 0.27583(15) 0.76748(16) 0.71575(14) 0.0366(5) Uani 1 1 d . . . . .
H02G H 0.310578 0.742333 0.679090 0.055 Uiso 1 1 calc R U . . .
H02H H 0.256227 0.728106 0.750343 0.055 Uiso 1 1 calc R U . . .
H02I H 0.307673 0.807221 0.741742 0.055 Uiso 1 1 calc R U . . .


_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
O001 C00E 1.209(2) . ?
O002 C00K 1.231(2) . ?
O003 C00E 1.340(2) . ?
O003 C026 1.448(2) . ?
O004 C00S 1.229(2) . ?
O005 C01R 1.349(3) . ?
O005 C028 1.445(3) . ?
O006 C01R 1.200(3) . ?
N007 C00F 1.373(2) . ?
N007 C00N 1.372(2) . ?
N007 C01O 1.466(2) . ?
N008 C00S 1.395(3) . ?
N008 C013 1.427(2) . ?
N008 C019 1.452(2) . ?
N009 C00K 1.390(2) . ?
N009 C00L 1.419(2) . ?
N009 C00V 1.454(2) . ?
N00A C00J 1.373(3) . ?
N00A C00P 1.370(3) . ?
N00A C027 1.455(3) . ?
C00B C00C 1.453(3) . ?
C00B C00N 1.416(3) . ?
C00B C01E 1.409(3) . ?
C00C C00F 1.389(3) . ?
C00C C00O 1.461(3) . ?
C00D C00M 1.440(3) . ?
C00D C00R 1.428(3) . ?
C00D C012 1.424(3) . ?
C00E C018 1.499(3) . ?
C00F C00K 1.445(3) . ?
C00G C00L 1.412(3) . ?
C00G C00Q 1.386(3) . ?
C00G C00W 1.512(3) . ?
C00H C00I 1.388(3) . ?
C00H C00M 1.489(3) . ?
C00H C00O 1.424(3) . ?
C00I H00I 0.9500 . ?
C00I C00Q 1.382(3) . ?
C00J C015 1.416(3) . ?
C00J C01M 1.401(3) . ?
C00L C00O 1.424(3) . ?
C00M C018 1.385(3) . ?
C00N C01S 1.400(3) . ?
C00P C00S 1.444(3) . ?
C00P C00T 1.388(3) . ?
C00Q H00Q 0.9500 . ?
C00R C00X 1.416(3) . ?
C00R C01D 1.420(3) . ?
C00T C015 1.453(3) . ?
C00T C017 1.456(3) . ?
C00U C017 1.420(3) . ?
C00U C01A 1.495(3) . ?
C00U C01N 1.388(3) . ?
C00V C014 1.384(3) . ?
C00V C01B 1.384(3) . ?
C00W H00A 0.9800 . ?
C00W H00B 0.9800 . ?
C00W H00C 0.9800 . ?
C00X H00X 0.9500 . ?
C00X C01T 1.365(3) . ?
C00Y C013 1.413(3) . ?
C00Y C01L 1.385(3) . ?
C00Y C01V 1.515(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.391(3) . ?
C00Z C01H 1.386(3) . ?
C010 H010 0.9500 . ?
C010 C01E 1.378(3) . ?
C010 C01G 1.402(3) . ?
C011 H011 0.9500 . ?
C011 C019 1.383(3) . ?
C012 H012 0.9500 . ?
C012 C01F 1.367(3) . ?
C013 C017 1.426(3) . ?
C014 H014 0.9500 . ?
C014 C01I 1.392(3) . ?
C015 C01P 1.405(3) . ?
C016 H016 0.9500 . ?
C016 C01H 1.389(3) . ?
C016 C01Z 1.389(3) . ?
C018 C01T 1.421(3) . ?
C019 C01Z 1.385(3) . ?
C01A C01Q 1.389(3) . ?
C01A C01U 1.436(3) . ?
C01B H01B 0.9500 . ?
C01B C01Y 1.388(3) . ?
C01C C01U 1.427(3) . ?
C01C C023 1.417(3) . ?
C01C C025 1.415(3) . ?
C01D H01D 0.9500 . ?
C01D C01J 1.366(3) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C01J 1.412(3) . ?
C01G H01G 0.9500 . ?
C01G C01S 1.380(3) . ?
C01H H01L 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C01K 1.387(3) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01K C01Y 1.386(3) . ?
C01L H01M 0.9500 . ?
C01L C01N 1.389(3) . ?
C01M H01N 0.9500 . ?
C01M C01X 1.375(3) . ?
C01N H01O 0.9500 . ?
C01O H01A 0.9800 . ?
C01O H01C 0.9800 . ?
C01O H01H 0.9800 . ?
C01P H01P 0.9500 . ?
C01P C020 1.377(3) . ?
C01Q C01R 1.490(3) . ?
C01Q C01W 1.426(3) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01U C021 1.425(3) . ?
C01V H01Q 0.9800 . ?
C01V H01R 0.9800 . ?
C01V H01U 0.9800 . ?
C01W H01W 0.9500 . ?
C01W C025 1.358(3) . ?
C01X H01X 0.9500 . ?
C01X C020 1.403(3) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C024 1.368(3) . ?
C022 H022 0.9500 . ?
C022 C023 1.361(3) . ?
C022 C024 1.404(3) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H02A 0.9800 . ?
C026 H02B 0.9800 . ?
C026 H02C 0.9800 . ?
C027 H02D 0.9800 . ?
C027 H02E 0.9800 . ?
C027 H02F 0.9800 . ?
C028 H02G 0.9800 . ?
C028 H02H 0.9800 . ?
C028 H02I 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
C00E O003 C026 114.59(16) . . ?
C01R O005 C028 115.46(17) . . ?
C00F N007 C01O 128.96(17) . . ?
C00N N007 C00F 107.33(16) . . ?
C00N N007 C01O 123.24(16) . . ?
C00S N008 C013 123.92(16) . . ?
C00S N008 C019 112.00(16) . . ?
C013 N008 C019 119.02(15) . . ?
C00K N009 C00L 123.54(16) . . ?
C00K N009 C00V 113.70(15) . . ?
C00L N009 C00V 118.43(15) . . ?
C00J N00A C027 124.16(17) . . ?
C00P N00A C00J 107.53(16) . . ?
C00P N00A C027 128.18(17) . . ?
C00N C00B C00C 106.19(16) . . ?
C01E C00B C00C 136.64(18) . . ?
C01E C00B C00N 117.06(17) . . ?
C00B C00C C00O 136.30(17) . . ?
C00F C00C C00B 105.11(16) . . ?
C00F C00C C00O 118.55(17) . . ?
C00R C00D C00M 119.24(18) . . ?
C012 C00D C00M 122.89(17) . . ?
C012 C00D C00R 117.87(17) . . ?
O001 C00E O003 123.42(18) . . ?
O001 C00E C018 125.33(18) . . ?
O003 C00E C018 111.15(17) . . ?
N007 C00F C00C 111.66(17) . . ?
N007 C00F C00K 123.31(17) . . ?
C00C C00F C00K 124.58(17) . . ?
C00L C00G C00W 124.39(17) . . ?
C00Q C00G C00L 117.94(17) . . ?
C00Q C00G C00W 117.63(17) . . ?
C00I C00H C00M 116.00(17) . . ?
C00I C00H C00O 119.60(17) . . ?
C00O C00H C00M 124.03(17) . . ?
C00H C00I H00I 119.5 . . ?
C00Q C00I C00H 121.06(18) . . ?
C00Q C00I H00I 119.5 . . ?
N00A C00J C015 109.51(17) . . ?
N00A C00J C01M 127.77(18) . . ?
C01M C00J C015 122.72(18) . . ?
O002 C00K N009 121.27(17) . . ?
O002 C00K C00F 124.38(17) . . ?
N009 C00K C00F 114.22(16) . . ?
N009 C00L C00O 120.02(16) . . ?
C00G C00L N009 118.96(17) . . ?
C00G C00L C00O 121.01(17) . . ?
C00D C00M C00H 120.07(17) . . ?
C018 C00M C00D 118.93(17) . . ?
C018 C00M C00H 120.88(17) . . ?
N007 C00N C00B 109.61(16) . . ?
N007 C00N C01S 127.12(18) . . ?
C01S C00N C00B 123.26(18) . . ?
C00H C00O C00C 126.15(17) . . ?
C00L C00O C00C 116.76(16) . . ?
C00L C00O C00H 117.07(16) . . ?
N00A C00P C00S 123.96(18) . . ?
N00A C00P C00T 111.52(17) . . ?
C00T C00P C00S 124.10(18) . . ?
C00G C00Q H00Q 119.3 . . ?
C00I C00Q C00G 121.37(17) . . ?
C00I C00Q H00Q 119.3 . . ?
C00X C00R C00D 119.55(17) . . ?
C00X C00R C01D 121.03(18) . . ?
C01D C00R C00D 119.42(18) . . ?
O004 C00S N008 121.51(18) . . ?
O004 C00S C00P 124.34(18) . . ?
N008 C00S C00P 114.04(17) . . ?
C00P C00T C015 105.30(17) . . ?
C00P C00T C017 119.13(17) . . ?
C015 C00T C017 135.57(18) . . ?
C017 C00U C01A 122.47(17) . . ?
C01N C00U C017 119.04(18) . . ?
C01N C00U C01A 117.44(18) . . ?
C014 C00V N009 120.89(18) . . ?
C014 C00V C01B 121.30(18) . . ?
C01B C00V N009 117.75(17) . . ?
C00G C00W H00A 109.5 . . ?
C00G C00W H00B 109.5 . . ?
C00G C00W H00C 109.5 . . ?
H00A C00W H00B 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
C00R C00X H00X 119.8 . . ?
C01T C00X C00R 120.41(18) . . ?
C01T C00X H00X 119.8 . . ?
C013 C00Y C01V 124.46(19) . . ?
C01L C00Y C013 117.60(18) . . ?
C01L C00Y C01V 117.91(17) . . ?
C011 C00Z H00Z 120.1 . . ?
C01H C00Z H00Z 120.1 . . ?
C01H C00Z C011 119.84(19) . . ?
C01E C010 H010 119.1 . . ?
C01E C010 C01G 121.72(19) . . ?
C01G C010 H010 119.1 . . ?
C00Z C011 H011 120.2 . . ?
C019 C011 C00Z 119.64(19) . . ?
C019 C011 H011 120.2 . . ?
C00D C012 H012 119.5 . . ?
C01F C012 C00D 120.91(18) . . ?
C01F C012 H012 119.5 . . ?
C00Y C013 N008 120.19(18) . . ?
C00Y C013 C017 120.55(18) . . ?
C017 C013 N008 119.25(17) . . ?
C00V C014 H014 120.6 . . ?
C00V C014 C01I 118.85(19) . . ?
C01I C014 H014 120.6 . . ?
C00J C015 C00T 106.06(17) . . ?
C01P C015 C00J 117.58(18) . . ?
C01P C015 C00T 136.27(19) . . ?
C01H C016 H016 119.9 . . ?
C01H C016 C01Z 120.27(19) . . ?
C01Z C016 H016 119.9 . . ?
C00U C017 C00T 125.23(18) . . ?
C00U C017 C013 117.80(17) . . ?
C013 C017 C00T 116.90(17) . . ?
C00M C018 C00E 121.30(18) . . ?
C00M C018 C01T 120.91(18) . . ?
C01T C018 C00E 117.64(17) . . ?
C011 C019 N008 117.90(18) . . ?
C011 C019 C01Z 120.99(18) . . ?
C01Z C019 N008 120.87(18) . . ?
C01Q C01A C00U 123.36(18) . . ?
C01Q C01A C01U 118.76(18) . . ?
C01U C01A C00U 117.51(17) . . ?
C00V C01B H01B 120.3 . . ?
C00V C01B C01Y 119.40(19) . . ?
C01Y C01B H01B 120.3 . . ?
C023 C01C C01U 119.2(2) . . ?
C025 C01C C01U 119.29(19) . . ?
C025 C01C C023 121.4(2) . . ?
C00R C01D H01D 119.5 . . ?
C01J C01D C00R 121.01(19) . . ?
C01J C01D H01D 119.5 . . ?
C00B C01E H01E 120.1 . . ?
C010 C01E C00B 119.72(18) . . ?
C010 C01E H01E 120.1 . . ?
C012 C01F H01F 119.5 . . ?
C012 C01F C01J 120.98(19) . . ?
C01J C01F H01F 119.5 . . ?
C010 C01G H01G 119.7 . . ?
C01S C01G C010 120.57(19) . . ?
C01S C01G H01G 119.7 . . ?
C00Z C01H C016 120.08(19) . . ?
C00Z C01H H01L 120.0 . . ?
C016 C01H H01L 120.0 . . ?
C014 C01I H01I 119.8 . . ?
C01K C01I C014 120.30(19) . . ?
C01K C01I H01I 119.8 . . ?
C01D C01J C01F 119.65(18) . . ?
C01D C01J H01J 120.2 . . ?
C01F C01J H01J 120.2 . . ?
C01I C01K H01K 119.9 . . ?
C01Y C01K C01I 120.15(19) . . ?
C01Y C01K H01K 119.9 . . ?
C00Y C01L H01M 119.1 . . ?
C00Y C01L C01N 121.79(18) . . ?
C01N C01L H01M 119.1 . . ?
C00J C01M H01N 121.2 . . ?
C01X C01M C00J 117.66(19) . . ?
C01X C01M H01N 121.2 . . ?
C00U C01N H01O 119.6 . . ?
C01L C01N C00U 120.82(18) . . ?
C01L C01N H01O 119.6 . . ?
N007 C01O H01A 109.5 . . ?
N007 C01O H01C 109.5 . . ?
N007 C01O H01H 109.5 . . ?
H01A C01O H01C 109.5 . . ?
H01A C01O H01H 109.5 . . ?
H01C C01O H01H 109.5 . . ?
C015 C01P H01P 120.2 . . ?
C020 C01P C015 119.58(19) . . ?
C020 C01P H01P 120.2 . . ?
C01A C01Q C01R 121.51(18) . . ?
C01A C01Q C01W 120.68(19) . . ?
C01W C01Q C01R 117.33(18) . . ?
O005 C01R C01Q 111.09(17) . . ?
O006 C01R O005 123.3(2) . . ?
O006 C01R C01Q 125.53(19) . . ?
C00N C01S H01S 121.3 . . ?
C01G C01S C00N 117.45(18) . . ?
C01G C01S H01S 121.3 . . ?
C00X C01T C018 120.69(18) . . ?
C00X C01T H01T 119.7 . . ?
C018 C01T H01T 119.7 . . ?
C01C C01U C01A 119.57(19) . . ?
C021 C01U C01A 123.02(18) . . ?
C021 C01U C01C 117.40(18) . . ?
C00Y C01V H01Q 109.5 . . ?
C00Y C01V H01R 109.5 . . ?
C00Y C01V H01U 109.5 . . ?
H01Q C01V H01R 109.5 . . ?
H01Q C01V H01U 109.5 . . ?
H01R C01V H01U 109.5 . . ?
C01Q C01W H01W 119.6 . . ?
C025 C01W C01Q 120.7(2) . . ?
C025 C01W H01W 119.6 . . ?
C01M C01X H01X 119.7 . . ?
C01M C01X C020 120.69(19) . . ?
C020 C01X H01X 119.7 . . ?
C01B C01Y H01Y 120.0 . . ?
C01K C01Y C01B 120.0(2) . . ?
C01K C01Y H01Y 120.0 . . ?
C016 C01Z H01Z 120.4 . . ?
C019 C01Z C016 119.16(19) . . ?
C019 C01Z H01Z 120.4 . . ?
C01P C020 C01X 121.57(19) . . ?
C01P C020 H020 119.2 . . ?
C01X C020 H020 119.2 . . ?
C01U C021 H021 119.2 . . ?
C024 C021 C01U 121.6(2) . . ?
C024 C021 H021 119.2 . . ?
C023 C022 H022 120.0 . . ?
C023 C022 C024 120.0(2) . . ?
C024 C022 H022 120.0 . . ?
C01C C023 H023 119.3 . . ?
C022 C023 C01C 121.3(2) . . ?
C022 C023 H023 119.3 . . ?
C021 C024 C022 120.4(2) . . ?
C021 C024 H024 119.8 . . ?
C022 C024 H024 119.8 . . ?
C01C C025 H025 119.6 . . ?
C01W C025 C01C 120.71(19) . . ?
C01W C025 H025 119.6 . . ?
O003 C026 H02A 109.5 . . ?
O003 C026 H02B 109.5 . . ?
O003 C026 H02C 109.5 . . ?
H02A C026 H02B 109.5 . . ?
H02A C026 H02C 109.5 . . ?
H02B C026 H02C 109.5 . . ?
N00A C027 H02D 109.5 . . ?
N00A C027 H02E 109.5 . . ?
N00A C027 H02F 109.5 . . ?
H02D C027 H02E 109.5 . . ?
H02D C027 H02F 109.5 . . ?
H02E C027 H02F 109.5 . . ?
O005 C028 H02G 109.5 . . ?
O005 C028 H02H 109.5 . . ?
O005 C028 H02I 109.5 . . ?
H02G C028 H02H 109.5 . . ?
H02G C028 H02I 109.5 . . ?
H02H C028 H02I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00E C018 C00M -33.8(3) . . . . ?
O001 C00E C018 C01T 141.8(2) . . . . ?
O003 C00E C018 C00M 149.59(18) . . . . ?
O003 C00E C018 C01T -34.8(2) . . . . ?
N007 C00F C00K O002 6.8(3) . . . . ?
N007 C00F C00K N009 -177.38(17) . . . . ?
N007 C00N C01S C01G 176.80(18) . . . . ?
N008 C013 C017 C00T -16.7(3) . . . . ?
N008 C013 C017 C00U 160.59(17) . . . . ?
N008 C019 C01Z C016 -175.88(17) . . . . ?
N009 C00L C00O C00C 16.1(2) . . . . ?
N009 C00L C00O C00H -162.57(16) . . . . ?
N009 C00V C014 C01I 178.20(17) . . . . ?
N009 C00V C01B C01Y -178.59(18) . . . . ?
N00A C00J C015 C00T -2.2(2) . . . . ?
N00A C00J C015 C01P 174.94(17) . . . . ?
N00A C00J C01M C01X -177.98(19) . . . . ?
N00A C00P C00S O004 -8.9(3) . . . . ?
N00A C00P C00S N008 175.05(18) . . . . ?
N00A C00P C00T C015 -2.5(2) . . . . ?
N00A C00P C00T C017 177.85(17) . . . . ?
C00B C00C C00F N007 2.7(2) . . . . ?
C00B C00C C00F C00K 175.08(17) . . . . ?
C00B C00C C00O C00H -11.3(3) . . . . ?
C00B C00C C00O C00L 170.2(2) . . . . ?
C00B C00N C01S C01G -2.8(3) . . . . ?
C00C C00B C00N N007 2.6(2) . . . . ?
C00C C00B C00N C01S -177.79(17) . . . . ?
C00C C00B C01E C010 -179.3(2) . . . . ?
C00C C00F C00K O002 -164.78(19) . . . . ?
C00C C00F C00K N009 11.0(3) . . . . ?
C00D C00M C018 C00E 171.32(17) . . . . ?
C00D C00M C018 C01T -4.1(3) . . . . ?
C00D C00R C00X C01T -4.1(3) . . . . ?
C00D C00R C01D C01J -0.6(3) . . . . ?
C00D C012 C01F C01J 1.2(3) . . . . ?
C00E C018 C01T C00X -170.93(18) . . . . ?
C00F N007 C00N C00B -1.0(2) . . . . ?
C00F N007 C00N C01S 179.39(19) . . . . ?
C00F C00C C00O C00H 171.65(18) . . . . ?
C00F C00C C00O C00L -6.8(3) . . . . ?
C00G C00L C00O C00C -164.78(17) . . . . ?
C00G C00L C00O C00H 16.6(3) . . . . ?
C00H C00I C00Q C00G 7.2(3) . . . . ?
C00H C00M C018 C00E -4.6(3) . . . . ?
C00H C00M C018 C01T 179.97(17) . . . . ?
C00I C00H C00M C00D -60.0(2) . . . . ?
C00I C00H C00M C018 115.8(2) . . . . ?
C00I C00H C00O C00C 171.21(18) . . . . ?
C00I C00H C00O C00L -10.3(3) . . . . ?
C00J N00A C00P C00S 173.98(18) . . . . ?
C00J N00A C00P C00T 1.2(2) . . . . ?
C00J C015 C01P C020 4.3(3) . . . . ?
C00J C01M C01X C020 1.9(3) . . . . ?
C00K N009 C00L C00G 168.47(17) . . . . ?
C00K N009 C00L C00O -12.4(3) . . . . ?
C00K N009 C00V C014 -72.2(2) . . . . ?
C00K N009 C00V C01B 104.8(2) . . . . ?
C00L N009 C00K O002 174.80(17) . . . . ?
C00L N009 C00K C00F -1.2(3) . . . . ?
C00L N009 C00V C014 130.30(19) . . . . ?
C00L N009 C00V C01B -52.7(2) . . . . ?
C00L C00G C00Q C00I -1.1(3) . . . . ?
C00M C00D C00R C00X 4.5(3) . . . . ?
C00M C00D C00R C01D -175.96(17) . . . . ?
C00M C00D C012 C01F 175.63(18) . . . . ?
C00M C00H C00I C00Q -174.49(17) . . . . ?
C00M C00H C00O C00C -16.1(3) . . . . ?
C00M C00H C00O C00L 162.38(17) . . . . ?
C00M C018 C01T C00X 4.7(3) . . . . ?
C00N N007 C00F C00C -1.1(2) . . . . ?
C00N N007 C00F C00K -173.66(17) . . . . ?
C00N C00B C00C C00F -3.1(2) . . . . ?
C00N C00B C00C C00O 179.5(2) . . . . ?
C00N C00B C01E C010 -3.7(3) . . . . ?
C00O C00C C00F N007 -179.43(16) . . . . ?
C00O C00C C00F C00K -7.0(3) . . . . ?
C00O C00H C00I C00Q -1.2(3) . . . . ?
C00O C00H C00M C00D 127.05(19) . . . . ?
C00O C00H C00M C018 -57.1(3) . . . . ?
C00P N00A C00J C015 0.7(2) . . . . ?
C00P N00A C00J C01M -179.6(2) . . . . ?
C00P C00T C015 C00J 2.8(2) . . . . ?
C00P C00T C015 C01P -173.5(2) . . . . ?
C00P C00T C017 C00U -166.90(18) . . . . ?
C00P C00T C017 C013 10.2(3) . . . . ?
C00Q C00G C00L N009 168.11(17) . . . . ?
C00Q C00G C00L C00O -11.0(3) . . . . ?
C00R C00D C00M C00H 175.50(17) . . . . ?
C00R C00D C00M C018 -0.4(3) . . . . ?
C00R C00D C012 C01F -4.1(3) . . . . ?
C00R C00X C01T C018 -0.5(3) . . . . ?
C00R C01D C01J C01F -2.3(3) . . . . ?
C00S N008 C013 C00Y -172.30(18) . . . . ?
C00S N008 C013 C017 8.7(3) . . . . ?
C00S N008 C019 C011 -99.1(2) . . . . ?
C00S N008 C019 C01Z 75.2(2) . . . . ?
C00S C00P C00T C015 -175.27(18) . . . . ?
C00S C00P C00T C017 5.1(3) . . . . ?
C00T C00P C00S O004 163.0(2) . . . . ?
C00T C00P C00S N008 -13.1(3) . . . . ?
C00T C015 C01P C020 -179.7(2) . . . . ?
C00U C01A C01Q C01R 13.7(3) . . . . ?
C00U C01A C01Q C01W -174.38(18) . . . . ?
C00U C01A C01U C01C 178.23(17) . . . . ?
C00U C01A C01U C021 -0.5(3) . . . . ?
C00V N009 C00K O002 18.6(3) . . . . ?
C00V N009 C00K C00F -157.36(16) . . . . ?
C00V N009 C00L C00G -36.4(2) . . . . ?
C00V N009 C00L C00O 142.77(17) . . . . ?
C00V C014 C01I C01K -0.6(3) . . . . ?
C00V C01B C01Y C01K 1.2(3) . . . . ?
C00W C00G C00L N009 -14.4(3) . . . . ?
C00W C00G C00L C00O 166.46(18) . . . . ?
C00W C00G C00Q C00I -178.74(18) . . . . ?
C00X C00R C01D C01J 178.86(19) . . . . ?
C00Y C013 C017 C00T 164.31(18) . . . . ?
C00Y C013 C017 C00U -18.4(3) . . . . ?
C00Y C01L C01N C00U -7.8(3) . . . . ?
C00Z C011 C019 N008 175.81(17) . . . . ?
C00Z C011 C019 C01Z 1.5(3) . . . . ?
C010 C01G C01S C00N -1.5(3) . . . . ?
C011 C00Z C01H C016 -0.5(3) . . . . ?
C011 C019 C01Z C016 -1.7(3) . . . . ?
C012 C00D C00M C00H -4.2(3) . . . . ?
C012 C00D C00M C018 179.82(18) . . . . ?
C012 C00D C00R C00X -175.72(17) . . . . ?
C012 C00D C00R C01D 3.8(3) . . . . ?
C012 C01F C01J C01D 2.0(3) . . . . ?
C013 N008 C00S O004 -170.23(18) . . . . ?
C013 N008 C00S C00P 6.0(3) . . . . ?
C013 N008 C019 C011 56.7(2) . . . . ?
C013 N008 C019 C01Z -129.0(2) . . . . ?
C013 C00Y C01L C01N 2.3(3) . . . . ?
C014 C00V C01B C01Y -1.7(3) . . . . ?
C014 C01I C01K C01Y 0.1(3) . . . . ?
C015 C00J C01M C01X 1.7(3) . . . . ?
C015 C00T C017 C00U 13.6(3) . . . . ?
C015 C00T C017 C013 -169.3(2) . . . . ?
C015 C01P C020 C01X -1.0(3) . . . . ?
C017 C00T C015 C00J -177.7(2) . . . . ?
C017 C00T C015 C01P 6.0(4) . . . . ?
C017 C00U C01A C01Q -132.1(2) . . . . ?
C017 C00U C01A C01U 55.0(3) . . . . ?
C017 C00U C01N C01L -0.1(3) . . . . ?
C019 N008 C00S O004 -15.8(3) . . . . ?
C019 N008 C00S C00P 160.45(17) . . . . ?
C019 N008 C013 C00Y 34.9(3) . . . . ?
C019 N008 C013 C017 -144.08(18) . . . . ?
C01A C00U C017 C00T 21.9(3) . . . . ?
C01A C00U C017 C013 -155.19(18) . . . . ?
C01A C00U C01N C01L 168.46(18) . . . . ?
C01A C01Q C01R O005 -153.44(18) . . . . ?
C01A C01Q C01R O006 29.9(3) . . . . ?
C01A C01Q C01W C025 -2.7(3) . . . . ?
C01A C01U C021 C024 -178.25(19) . . . . ?
C01B C00V C014 C01I 1.4(3) . . . . ?
C01C C01U C021 C024 3.0(3) . . . . ?
C01D C00R C00X C01T 176.39(19) . . . . ?
C01E C00B C00C C00F 172.8(2) . . . . ?
C01E C00B C00C C00O -4.6(4) . . . . ?
C01E C00B C00N N007 -174.26(16) . . . . ?
C01E C00B C00N C01S 5.4(3) . . . . ?
C01E C010 C01G C01S 3.0(3) . . . . ?
C01G C010 C01E C00B -0.3(3) . . . . ?
C01H C00Z C011 C019 -0.4(3) . . . . ?
C01H C016 C01Z C019 0.9(3) . . . . ?
C01I C01K C01Y C01B -0.4(3) . . . . ?
C01L C00Y C013 N008 -168.10(17) . . . . ?
C01L C00Y C013 C017 10.9(3) . . . . ?
C01M C00J C015 C00T 178.14(18) . . . . ?
C01M C00J C015 C01P -4.7(3) . . . . ?
C01M C01X C020 C01P -2.2(3) . . . . ?
C01N C00U C017 C00T -170.17(18) . . . . ?
C01N C00U C017 C013 12.8(3) . . . . ?
C01N C00U C01A C01Q 59.8(3) . . . . ?
C01N C00U C01A C01U -113.2(2) . . . . ?
C01O N007 C00F C00C -173.33(18) . . . . ?
C01O N007 C00F C00K 14.1(3) . . . . ?
C01O N007 C00N C00B 171.79(17) . . . . ?
C01O N007 C00N C01S -7.8(3) . . . . ?
C01Q C01A C01U C01C 4.9(3) . . . . ?
C01Q C01A C01U C021 -173.82(18) . . . . ?
C01Q C01W C025 C01C 3.3(3) . . . . ?
C01R C01Q C01W C025 169.55(19) . . . . ?
C01U C01A C01Q C01R -173.40(17) . . . . ?
C01U C01A C01Q C01W -1.5(3) . . . . ?
C01U C01C C023 C022 1.9(3) . . . . ?
C01U C01C C025 C01W 0.2(3) . . . . ?
C01U C021 C024 C022 -0.5(3) . . . . ?
C01V C00Y C013 N008 13.8(3) . . . . ?
C01V C00Y C013 C017 -167.27(18) . . . . ?
C01V C00Y C01L C01N -179.42(18) . . . . ?
C01W C01Q C01R O005 34.4(2) . . . . ?
C01W C01Q C01R O006 -142.2(2) . . . . ?
C01Z C016 C01H C00Z 0.2(3) . . . . ?
C023 C01C C01U C01A 177.56(18) . . . . ?
C023 C01C C01U C021 -3.6(3) . . . . ?
C023 C01C C025 C01W 178.3(2) . . . . ?
C023 C022 C024 C021 -1.4(3) . . . . ?
C024 C022 C023 C01C 0.7(3) . . . . ?
C025 C01C C01U C01A -4.3(3) . . . . ?
C025 C01C C01U C021 174.49(18) . . . . ?
C025 C01C C023 C022 -176.2(2) . . . . ?
C026 O003 C00E O001 -3.1(3) . . . . ?
C026 O003 C00E C018 173.64(16) . . . . ?
C027 N00A C00J C015 -175.50(19) . . . . ?
C027 N00A C00J C01M 4.2(3) . . . . ?
C027 N00A C00P C00S -10.0(3) . . . . ?
C027 N00A C00P C00T 177.2(2) . . . . ?
C028 O005 C01R O006 4.5(3) . . . . ?
C028 O005 C01R C01Q -172.19(18) . . . . ?

_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 1.570
_oxdiff_exptl_absorpt_empirical_full_min 0.802
