# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_20211130-yq-sz-01-14-2
_database_code_depnum_ccdc_archive 'CCDC 2191942'
loop_
_audit_author_name
_audit_author_address
'Yi He'
;Chongqing Medical University
China
;
_audit_update_record             
;
2022-07-22 deposited with the CCDC.	2023-02-14 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 N4 O2'
_chemical_formula_sum            'C28 H26 N4 O2'
_chemical_formula_weight         450.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H26 N4 O2'
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'

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

_cell_length_a                   12.8991(6)
_cell_length_b                   13.8257(8)
_cell_length_c                   15.8833(9)
_cell_angle_alpha                68.189(5)
_cell_angle_beta                 80.409(4)
_cell_angle_gamma                67.475(5)
_cell_volume                     2428.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7460
_cell_measurement_theta_min      3.7750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21024
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.980
_diffrn_reflns_theta_min         3.345
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  -8.00   1.00   90.00    --  -18.78  57.00 -60.00   26
  2  ω     20.00  50.00   1.00   90.00    --  -18.78  57.00 -60.00   30
  3  ω    -88.00  -5.00   1.00   90.00    --  -18.78 -57.00 150.00   83
  4  ω    -44.00  33.00   1.00   90.00    --  -18.78  77.00  30.00   77
  5  ω    -35.00  11.00   1.00   90.00    --  -18.78 -77.00  60.00   46
  6  ω    -38.00  49.00   1.00   90.00    --  -18.78  57.00 -90.00   87
  7  ω      7.00  32.00   1.00   90.00    --  -18.78  77.00-180.00   25
  8  ω    -14.00  12.00   1.00   90.00    --  -18.78  77.00 -60.00   26
  9  ω    -24.00  11.00   1.00   90.00    --  -18.78 -77.00 -90.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0019044000
_diffrn_orient_matrix_UB_12      -0.0091458000
_diffrn_orient_matrix_UB_13      0.0471404000
_diffrn_orient_matrix_UB_21      -0.0155551000
_diffrn_orient_matrix_UB_22      0.0579805000
_diffrn_orient_matrix_UB_23      -0.0093597000
_diffrn_orient_matrix_UB_31      -0.0574544000
_diffrn_orient_matrix_UB_32      0.0060654000
_diffrn_orient_matrix_UB_33      0.0023838000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4998
_reflns_number_total             11001
_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 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_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         0.181
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11001
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.0747
_refine_ls_restrained_S_all      1.044
_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)+(0.0483P)²+0.7483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1954
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), N008(H008), N009(H009), C00M(H00M), C00R(H00R),
 C00S(H00S), C00T(H00T), C00X(H00X), C011(H011), C012(H012), C013(H013),
 C015(H015), C017(H017), C018(H018), C019(H019), C01A(H01A), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01T), C01H(H01H), C01I(H01U), C01K(H01K),
 C01L(H01L), C01M(H01M), C01O(H01Z), C01T(H2), C01V(H3), C01W(H4)
2.b Idealised Me refined as rotating group:
 C01J(H01V,H01W,H01X), C01N(H01Y,H,HA), C01P(H01,HB,HC), C01Q(H01G,H01I,H01J),
 C01S(H01N,H01O,H01P), C01U(H01Q,H01R,H01S)
;
_atom_sites_solution_hydrogens   mixed
_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 0.29626(17) 0.04761(18) 0.48492(15) 0.0559(6) Uani 1 1 d . . . . .
O002 O 0.67755(18) 0.49607(18) 0.03883(14) 0.0575(6) Uani 1 1 d . . . . .
N003 N 0.34224(19) 0.1494(2) 0.30465(17) 0.0448(6) Uani 1 1 d . . . . .
O004 O 0.53102(18) 0.0931(2) 0.31294(17) 0.0752(8) Uani 1 1 d . . . . .
N005 N 0.5012(2) 0.1487(2) 0.46965(18) 0.0508(7) Uani 1 1 d . . . . .
H005 H 0.551366 0.083438 0.479520 0.061 Uiso 1 1 calc R U . . .
N006 N 0.7176(2) 0.5492(2) 0.14526(17) 0.0500(7) Uani 1 1 d . . . . .
H006 H 0.740293 0.525071 0.199672 0.060 Uiso 1 1 calc R U . . .
N007 N 0.6768(2) 0.2961(2) 0.16177(17) 0.0465(6) Uani 1 1 d . . . . .
N008 N 0.4075(2) 0.5173(2) 0.11440(18) 0.0525(7) Uani 1 1 d . . . . .
H008 H 0.396510 0.516900 0.062608 0.063 Uiso 1 1 calc R U . . .
N009 N 0.1517(2) 0.2042(2) 0.49198(17) 0.0525(7) Uani 1 1 d . . . . .
H009 H 0.109024 0.268108 0.458714 0.063 Uiso 1 1 calc R U . . .
O00A O 0.5201(2) 0.3032(2) 0.10945(19) 0.0844(8) Uani 1 1 d . . . . .
N00B N 0.7854(2) 0.3863(2) 0.30937(18) 0.0540(7) Uani 1 1 d . . . . .
N00C N 0.0777(2) 0.3688(2) 0.33149(19) 0.0565(7) Uani 1 1 d . . . . .
C00D C 0.7502(2) 0.3233(3) 0.2824(2) 0.0452(7) Uani 1 1 d . . . . .
C00E C 0.3431(2) 0.5945(3) 0.1534(2) 0.0481(8) Uani 1 1 d . . . . .
C00F C 0.4264(2) 0.2040(3) 0.3993(2) 0.0460(7) Uani 1 1 d . . . . .
C00G C 0.4378(2) 0.1458(3) 0.3353(2) 0.0482(8) Uani 1 1 d . . . . .
C00H C 0.4933(2) 0.4397(3) 0.1718(2) 0.0468(8) Uani 1 1 d . . . . .
C00I C 0.4823(2) 0.2148(3) 0.5207(2) 0.0485(8) Uani 1 1 d . . . . .
C00J C 0.2289(2) 0.1420(3) 0.4489(2) 0.0478(8) Uani 1 1 d . . . . .
C00K C 0.2273(2) 0.1884(2) 0.3431(2) 0.0434(7) Uani 1 1 d . . . . .
C00L C 0.3963(3) 0.3158(3) 0.4806(2) 0.0500(8) Uani 1 1 d . . . . .
C00M C 0.4834(2) 0.4670(3) 0.2479(2) 0.0505(8) Uani 1 1 d . . . . .
H00M H 0.530733 0.428574 0.296908 0.061 Uiso 1 1 calc R U . . .
C00N C 0.3871(2) 0.5649(3) 0.2380(2) 0.0480(8) Uani 1 1 d . . . . .
C00O C 0.1709(2) 0.3138(2) 0.2933(2) 0.0454(7) Uani 1 1 d . . . . .
C00P C 0.1664(3) 0.1282(3) 0.3157(2) 0.0489(8) Uani 1 1 d . . . . .
C00Q C 0.5635(3) 0.3420(3) 0.1455(2) 0.0517(8) Uani 1 1 d . . . . .
C00R C 0.7998(3) 0.3568(3) 0.3984(2) 0.0602(9) Uani 1 1 d . . . . .
H00R H 0.822575 0.401330 0.417534 0.072 Uiso 1 1 calc R U . . .
C00S C 0.7308(3) 0.2293(3) 0.3437(2) 0.0539(8) Uani 1 1 d . . . . .
H00S H 0.706515 0.186439 0.323665 0.065 Uiso 1 1 calc R U . . .
C00T C 0.3614(3) 0.3060(3) 0.4047(2) 0.0506(8) Uani 1 1 d . . . . .
H00T H 0.304369 0.359472 0.365794 0.061 Uiso 1 1 calc R U . . .
C00U C 0.7069(2) 0.4757(3) 0.1153(2) 0.0485(8) Uani 1 1 d . . . . .
C00V C 0.7443(2) 0.3520(2) 0.1797(2) 0.0445(7) Uani 1 1 d . . . . .
C00W C 0.3451(3) 0.0904(2) 0.2473(2) 0.0502(8) Uani 1 1 d . . . . .
C00X C 0.2111(3) 0.3653(3) 0.2085(2) 0.0512(8) Uani 1 1 d . . . . .
H00X H 0.276297 0.326000 0.183125 0.061 Uiso 1 1 calc R U . . .
C00Y C 0.7487(3) 0.2029(3) 0.1372(2) 0.0563(9) Uani 1 1 d . . . . .
C00Z C 0.2429(3) 0.0747(3) 0.2545(2) 0.0517(8) Uani 1 1 d . . . . .
C010 C 0.6937(3) 0.6688(3) 0.0934(2) 0.0554(9) Uani 1 1 d . . . . .
C011 C 0.7829(3) 0.2650(3) 0.4627(2) 0.0619(9) Uani 1 1 d . . . . .
H011 H 0.794646 0.247256 0.523716 0.074 Uiso 1 1 calc R U . . .
C012 C 0.7480(3) 0.2001(3) 0.4347(2) 0.0592(9) Uani 1 1 d . . . . .
H012 H 0.736114 0.136965 0.476519 0.071 Uiso 1 1 calc R U . . .
C013 C 0.2492(3) 0.6897(3) 0.1212(3) 0.0650(10) Uani 1 1 d . . . . .
H013 H 0.222323 0.711089 0.063806 0.078 Uiso 1 1 calc R U . . .
C014 C 0.8635(3) 0.2942(3) 0.1460(2) 0.0586(9) Uani 1 1 d . . . . .
C015 C 0.1530(3) 0.4760(3) 0.1625(2) 0.0599(9) Uani 1 1 d . . . . .
H015 H 0.177801 0.511435 0.105091 0.072 Uiso 1 1 calc R U . . .
C016 C 0.1309(3) 0.1757(3) 0.5913(2) 0.0578(9) Uani 1 1 d . . . . .
C017 C 0.4323(3) 0.0496(3) 0.1912(2) 0.0639(10) Uani 1 1 d . . . . .
H017 H 0.500262 0.060449 0.186133 0.077 Uiso 1 1 calc R U . . .
C018 C 0.3325(3) 0.6287(3) 0.2932(3) 0.0624(9) Uani 1 1 d . . . . .
H018 H 0.359601 0.608842 0.350239 0.075 Uiso 1 1 calc R U . . .
C019 C 0.5332(3) 0.1934(3) 0.6000(2) 0.0615(9) Uani 1 1 d . . . . .
H019 H 0.589734 0.125972 0.626077 0.074 Uiso 1 1 calc R U . . .
C01A C 0.3618(3) 0.3984(3) 0.5204(3) 0.0667(10) Uani 1 1 d . . . . .
H01A H 0.305629 0.466197 0.494642 0.080 Uiso 1 1 calc R U . . .
C01B C 0.8579(3) 0.2003(3) 0.1274(2) 0.0627(10) Uani 1 1 d . . . . .
C01C C 0.0585(3) 0.5331(3) 0.2020(3) 0.0665(10) Uani 1 1 d . . . . .
H01C H 0.019102 0.608064 0.172752 0.080 Uiso 1 1 calc R U . . .
C01D C 0.2287(3) 0.0150(3) 0.2066(3) 0.0685(10) Uani 1 1 d . . . . .
H01D H 0.161467 0.002825 0.211772 0.082 Uiso 1 1 calc R U . . .
C01E C 0.0239(3) 0.4769(3) 0.2855(3) 0.0682(10) Uani 1 1 d . . . . .
H01E H -0.040440 0.515580 0.312156 0.082 Uiso 1 1 calc R U . . .
C01F C 0.2388(3) 0.7207(3) 0.2632(3) 0.0726(11) Uani 1 1 d . . . . .
H01T H 0.201960 0.763620 0.299797 0.087 Uiso 1 1 calc R U . . .
C01G C 0.0634(3) 0.1293(4) 0.3426(3) 0.0703(11) Uani 1 1 d . . . . .
C01H C 0.4966(3) 0.2757(4) 0.6375(3) 0.0728(11) Uani 1 1 d . . . . .
H01H H 0.528454 0.263441 0.690595 0.087 Uiso 1 1 calc R U . . .
C01I C 0.1983(3) 0.7503(3) 0.1773(3) 0.0739(11) Uani 1 1 d . . . . .
H01U H 0.134603 0.813316 0.157819 0.089 Uiso 1 1 calc R U . . .
C01J C 0.7185(3) 0.7174(3) 0.1566(3) 0.0759(11) Uani 1 1 d . . . . .
H01V H 0.705734 0.795094 0.125685 0.114 Uiso 1 1 calc R U . . .
H01W H 0.795359 0.679253 0.174290 0.114 Uiso 1 1 calc R U . . .
H01X H 0.670021 0.708372 0.209610 0.114 Uiso 1 1 calc R U . . .
C01K C 0.4123(4) 0.3779(3) 0.5981(3) 0.0761(11) Uani 1 1 d . . . . .
H01K H 0.390114 0.432522 0.624838 0.091 Uiso 1 1 calc R U . . .
C01L C 0.4143(4) -0.0079(3) 0.1431(3) 0.0782(12) Uani 1 1 d . . . . .
H01L H 0.470858 -0.034788 0.104177 0.094 Uiso 1 1 calc R U . . .
C01M C 0.3149(4) -0.0262(3) 0.1514(3) 0.0833(12) Uani 1 1 d . . . . .
H01M H 0.305983 -0.066674 0.119501 0.100 Uiso 1 1 calc R U . . .
C01N C 0.5710(3) 0.7254(3) 0.0687(3) 0.0812(12) Uani 1 1 d . . . . .
H01Y H 0.524720 0.714227 0.122858 0.122 Uiso 1 1 calc R U . . .
H H 0.555374 0.694044 0.029561 0.122 Uiso 1 1 calc R U . . .
HA H 0.555174 0.803588 0.037915 0.122 Uiso 1 1 calc R U . . .
C01O C 0.7208(4) 0.1215(3) 0.1250(3) 0.0792(12) Uani 1 1 d . . . . .
H01Z H 0.646944 0.123971 0.131641 0.095 Uiso 1 1 calc R U . . .
C01P C 0.7714(4) 0.6825(3) 0.0097(3) 0.0932(14) Uani 1 1 d . . . . .
H01 H 0.760269 0.759999 -0.020596 0.140 Uiso 1 1 calc R U . . .
HB H 0.754838 0.653542 -0.030802 0.140 Uiso 1 1 calc R U . . .
HC H 0.848011 0.642678 0.027614 0.140 Uiso 1 1 calc R U . . .
C01Q C 0.0420(3) 0.2813(3) 0.6035(3) 0.0910(14) Uani 1 1 d . . . . .
H01G H 0.023184 0.268467 0.666855 0.136 Uiso 1 1 calc R U . . .
H01I H -0.023999 0.300666 0.571575 0.136 Uiso 1 1 calc R U . . .
H01J H 0.070925 0.341018 0.579752 0.136 Uiso 1 1 calc R U . . .
C01R C 0.9502(4) 0.3253(5) 0.1401(3) 0.0825(14) Uani 1 1 d . . . . .
C01S C 0.2360(3) 0.1461(4) 0.6396(3) 0.0883(13) Uani 1 1 d . . . . .
H01N H 0.262397 0.207546 0.616831 0.132 Uiso 1 1 calc R U . . .
H01O H 0.292874 0.081991 0.629063 0.132 Uiso 1 1 calc R U . . .
H01P H 0.219603 0.129779 0.703507 0.132 Uiso 1 1 calc R U . . .
C01T C 0.9438(4) 0.1141(4) 0.1034(3) 0.0897(14) Uani 1 1 d . . . . .
H2 H 1.017860 0.111212 0.095993 0.108 Uiso 1 1 calc R U . . .
C01U C 0.0842(4) 0.0813(3) 0.6261(3) 0.0889(14) Uani 1 1 d . . . . .
H01Q H 0.067282 0.064891 0.689959 0.133 Uiso 1 1 calc R U . . .
H01R H 0.138935 0.016283 0.615437 0.133 Uiso 1 1 calc R U . . .
H01S H 0.016996 0.103259 0.594718 0.133 Uiso 1 1 calc R U . . .
C01V C 0.9147(5) 0.0334(4) 0.0913(3) 0.1061(19) Uani 1 1 d . . . . .
H3 H 0.970095 -0.024175 0.075113 0.127 Uiso 1 1 calc R U . . .
C01W C 0.8058(5) 0.0373(4) 0.1027(3) 0.1010(16) Uani 1 1 d . . . . .
H4 H 0.789015 -0.018612 0.095188 0.121 Uiso 1 1 calc R U . . .
H1 H 1.022(3) 0.278(3) 0.123(2) 0.075(11) Uiso 1 1 d . . . . .
H01B H 0.020(3) 0.165(3) 0.388(3) 0.087(13) Uiso 1 1 d . . . . .
H01F H 0.034(3) 0.093(3) 0.320(3) 0.103(15) Uiso 1 1 d . . . . .
HD H 0.939(3) 0.392(3) 0.150(2) 0.073(13) Uiso 1 1 d . . . . .


_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 C00J 1.236(3) . ?
O002 C00U 1.231(4) . ?
N003 C00G 1.375(4) . ?
N003 C00K 1.480(3) . ?
N003 C00W 1.419(4) . ?
O004 C00G 1.217(3) . ?
N005 H005 0.8600 . ?
N005 C00F 1.387(4) . ?
N005 C00I 1.366(4) . ?
N006 H006 0.8600 . ?
N006 C00U 1.329(4) . ?
N006 C010 1.480(4) . ?
N007 C00Q 1.377(4) . ?
N007 C00V 1.484(4) . ?
N007 C00Y 1.418(4) . ?
N008 H008 0.8600 . ?
N008 C00E 1.361(4) . ?
N008 C00H 1.381(4) . ?
N009 H009 0.8600 . ?
N009 C00J 1.325(4) . ?
N009 C016 1.482(4) . ?
O00A C00Q 1.223(4) . ?
N00B C00D 1.340(4) . ?
N00B C00R 1.342(4) . ?
N00C C00O 1.338(4) . ?
N00C C01E 1.346(4) . ?
C00D C00S 1.388(4) . ?
C00D C00V 1.535(4) . ?
C00E C00N 1.402(4) . ?
C00E C013 1.395(4) . ?
C00F C00G 1.474(4) . ?
C00F C00T 1.363(4) . ?
C00H C00M 1.367(4) . ?
C00H C00Q 1.474(4) . ?
C00I C00L 1.405(4) . ?
C00I C019 1.397(4) . ?
C00J C00K 1.560(4) . ?
C00K C00O 1.538(4) . ?
C00K C00P 1.544(4) . ?
C00L C00T 1.423(4) . ?
C00L C01A 1.397(4) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.421(4) . ?
C00N C018 1.391(4) . ?
C00O C00X 1.389(4) . ?
C00P C00Z 1.456(4) . ?
C00P C01G 1.323(4) . ?
C00R H00R 0.9300 . ?
C00R C011 1.370(4) . ?
C00S H00S 0.9300 . ?
C00S C012 1.380(4) . ?
C00T H00T 0.9300 . ?
C00U C00V 1.561(4) . ?
C00V C014 1.546(4) . ?
C00W C00Z 1.396(4) . ?
C00W C017 1.390(4) . ?
C00X H00X 0.9300 . ?
C00X C015 1.382(4) . ?
C00Y C01B 1.379(5) . ?
C00Y C01O 1.389(5) . ?
C00Z C01D 1.387(4) . ?
C010 C01J 1.529(5) . ?
C010 C01N 1.518(5) . ?
C010 C01P 1.524(4) . ?
C011 H011 0.9300 . ?
C011 C012 1.371(5) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01I 1.366(5) . ?
C014 C01B 1.465(5) . ?
C014 C01R 1.322(5) . ?
C015 H015 0.9300 . ?
C015 C01C 1.371(4) . ?
C016 C01Q 1.529(5) . ?
C016 C01S 1.510(5) . ?
C016 C01U 1.526(5) . ?
C017 H017 0.9300 . ?
C017 C01L 1.386(5) . ?
C018 H018 0.9300 . ?
C018 C01F 1.368(5) . ?
C019 H019 0.9300 . ?
C019 C01H 1.368(5) . ?
C01A H01A 0.9300 . ?
C01A C01K 1.377(5) . ?
C01B C01T 1.406(5) . ?
C01C H01C 0.9300 . ?
C01C C01E 1.366(5) . ?
C01D H01D 0.9300 . ?
C01D C01M 1.374(5) . ?
C01E H01E 0.9300 . ?
C01F H01T 0.9300 . ?
C01F C01I 1.400(5) . ?
C01G H01B 1.00(4) . ?
C01G H01F 0.92(4) . ?
C01H H01H 0.9300 . ?
C01H C01K 1.401(5) . ?
C01I H01U 0.9300 . ?
C01J H01V 0.9600 . ?
C01J H01W 0.9600 . ?
C01J H01X 0.9600 . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C01M 1.375(5) . ?
C01M H01M 0.9300 . ?
C01N H01Y 0.9600 . ?
C01N H 0.9600 . ?
C01N HA 0.9600 . ?
C01O H01Z 0.9300 . ?
C01O C01W 1.371(5) . ?
C01P H01 0.9600 . ?
C01P HB 0.9600 . ?
C01P HC 0.9600 . ?
C01Q H01G 0.9600 . ?
C01Q H01I 0.9600 . ?
C01Q H01J 0.9600 . ?
C01R H1 0.98(3) . ?
C01R HD 0.95(3) . ?
C01S H01N 0.9600 . ?
C01S H01O 0.9600 . ?
C01S H01P 0.9600 . ?
C01T H2 0.9300 . ?
C01T C01V 1.388(6) . ?
C01U H01Q 0.9600 . ?
C01U H01R 0.9600 . ?
C01U H01S 0.9600 . ?
C01V H3 0.9300 . ?
C01V C01W 1.369(7) . ?
C01W H4 0.9300 . ?

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
C00G N003 C00K 125.5(3) . . ?
C00G N003 C00W 122.8(3) . . ?
C00W N003 C00K 110.0(2) . . ?
C00F N005 H005 125.5 . . ?
C00I N005 H005 125.5 . . ?
C00I N005 C00F 109.0(3) . . ?
C00U N006 H006 117.1 . . ?
C00U N006 C010 125.8(3) . . ?
C010 N006 H006 117.1 . . ?
C00Q N007 C00V 125.6(3) . . ?
C00Q N007 C00Y 122.2(3) . . ?
C00Y N007 C00V 109.9(2) . . ?
C00E N008 H008 125.6 . . ?
C00E N008 C00H 108.7(3) . . ?
C00H N008 H008 125.6 . . ?
C00J N009 H009 116.5 . . ?
C00J N009 C016 127.0(3) . . ?
C016 N009 H009 116.5 . . ?
C00D N00B C00R 117.8(3) . . ?
C00O N00C C01E 117.9(3) . . ?
N00B C00D C00S 121.6(3) . . ?
N00B C00D C00V 117.1(3) . . ?
C00S C00D C00V 121.0(3) . . ?
N008 C00E C00N 108.3(3) . . ?
N008 C00E C013 130.2(3) . . ?
C013 C00E C00N 121.5(3) . . ?
N005 C00F C00G 116.2(3) . . ?
C00T C00F N005 108.7(3) . . ?
C00T C00F C00G 135.0(3) . . ?
N003 C00G C00F 118.9(3) . . ?
O004 C00G N003 121.7(3) . . ?
O004 C00G C00F 119.4(3) . . ?
N008 C00H C00Q 116.1(3) . . ?
C00M C00H N008 109.1(3) . . ?
C00M C00H C00Q 134.2(3) . . ?
N005 C00I C00L 107.9(3) . . ?
N005 C00I C019 129.9(3) . . ?
C019 C00I C00L 122.2(3) . . ?
O001 C00J N009 125.7(3) . . ?
O001 C00J C00K 117.4(3) . . ?
N009 C00J C00K 116.7(3) . . ?
N003 C00K C00J 110.2(2) . . ?
N003 C00K C00O 109.3(2) . . ?
N003 C00K C00P 103.0(2) . . ?
C00O C00K C00J 119.9(3) . . ?
C00O C00K C00P 107.0(2) . . ?
C00P C00K C00J 106.0(2) . . ?
C00I C00L C00T 106.6(3) . . ?
C01A C00L C00I 119.0(3) . . ?
C01A C00L C00T 134.4(3) . . ?
C00H C00M H00M 126.4 . . ?
C00H C00M C00N 107.2(3) . . ?
C00N C00M H00M 126.4 . . ?
C00E C00N C00M 106.7(3) . . ?
C018 C00N C00E 119.2(3) . . ?
C018 C00N C00M 134.0(3) . . ?
N00C C00O C00K 117.7(3) . . ?
N00C C00O C00X 121.6(3) . . ?
C00X C00O C00K 120.6(3) . . ?
C00Z C00P C00K 106.7(2) . . ?
C01G C00P C00K 125.0(3) . . ?
C01G C00P C00Z 128.3(3) . . ?
N007 C00Q C00H 119.6(3) . . ?
O00A C00Q N007 121.0(3) . . ?
O00A C00Q C00H 119.3(3) . . ?
N00B C00R H00R 118.1 . . ?
N00B C00R C011 123.9(3) . . ?
C011 C00R H00R 118.1 . . ?
C00D C00S H00S 120.4 . . ?
C012 C00S C00D 119.2(3) . . ?
C012 C00S H00S 120.4 . . ?
C00F C00T C00L 107.7(3) . . ?
C00F C00T H00T 126.1 . . ?
C00L C00T H00T 126.1 . . ?
O002 C00U N006 125.2(3) . . ?
O002 C00U C00V 117.6(3) . . ?
N006 C00U C00V 117.0(3) . . ?
N007 C00V C00D 110.0(2) . . ?
N007 C00V C00U 109.0(2) . . ?
N007 C00V C014 103.0(3) . . ?
C00D C00V C00U 120.5(3) . . ?
C00D C00V C014 106.9(2) . . ?
C014 C00V C00U 105.9(2) . . ?
C00Z C00W N003 109.9(3) . . ?
C017 C00W N003 128.9(3) . . ?
C017 C00W C00Z 121.2(3) . . ?
C00O C00X H00X 120.5 . . ?
C015 C00X C00O 119.0(3) . . ?
C015 C00X H00X 120.5 . . ?
C01B C00Y N007 110.0(3) . . ?
C01B C00Y C01O 121.7(3) . . ?
C01O C00Y N007 128.3(3) . . ?
C00W C00Z C00P 109.5(3) . . ?
C01D C00Z C00P 130.9(3) . . ?
C01D C00Z C00W 119.6(3) . . ?
N006 C010 C01J 106.0(3) . . ?
N006 C010 C01N 109.9(3) . . ?
N006 C010 C01P 110.0(3) . . ?
C01N C010 C01J 109.6(3) . . ?
C01N C010 C01P 111.8(3) . . ?
C01P C010 C01J 109.3(3) . . ?
C00R C011 H011 121.0 . . ?
C00R C011 C012 118.1(3) . . ?
C012 C011 H011 121.0 . . ?
C00S C012 H012 120.3 . . ?
C011 C012 C00S 119.4(3) . . ?
C011 C012 H012 120.3 . . ?
C00E C013 H013 121.3 . . ?
C01I C013 C00E 117.4(4) . . ?
C01I C013 H013 121.3 . . ?
C01B C014 C00V 105.9(3) . . ?
C01R C014 C00V 124.5(4) . . ?
C01R C014 C01B 129.6(4) . . ?
C00X C015 H015 120.2 . . ?
C01C C015 C00X 119.6(3) . . ?
C01C C015 H015 120.2 . . ?
N009 C016 C01Q 104.8(3) . . ?
N009 C016 C01S 111.3(3) . . ?
N009 C016 C01U 109.2(3) . . ?
C01S C016 C01Q 109.8(3) . . ?
C01S C016 C01U 111.7(3) . . ?
C01U C016 C01Q 109.8(3) . . ?
C00W C017 H017 121.2 . . ?
C01L C017 C00W 117.5(3) . . ?
C01L C017 H017 121.2 . . ?
C00N C018 H018 120.2 . . ?
C01F C018 C00N 119.6(4) . . ?
C01F C018 H018 120.2 . . ?
C00I C019 H019 121.4 . . ?
C01H C019 C00I 117.3(3) . . ?
C01H C019 H019 121.4 . . ?
C00L C01A H01A 120.5 . . ?
C01K C01A C00L 119.0(4) . . ?
C01K C01A H01A 120.5 . . ?
C00Y C01B C014 110.2(3) . . ?
C00Y C01B C01T 119.7(4) . . ?
C01T C01B C014 130.1(4) . . ?
C015 C01C H01C 120.9 . . ?
C01E C01C C015 118.1(3) . . ?
C01E C01C H01C 120.9 . . ?
C00Z C01D H01D 120.3 . . ?
C01M C01D C00Z 119.4(4) . . ?
C01M C01D H01D 120.3 . . ?
N00C C01E C01C 123.8(3) . . ?
N00C C01E H01E 118.1 . . ?
C01C C01E H01E 118.1 . . ?
C018 C01F H01T 120.0 . . ?
C018 C01F C01I 120.0(4) . . ?
C01I C01F H01T 120.0 . . ?
C00P C01G H01B 121(2) . . ?
C00P C01G H01F 118(2) . . ?
H01B C01G H01F 121(3) . . ?
C019 C01H H01H 119.1 . . ?
C019 C01H C01K 121.8(4) . . ?
C01K C01H H01H 119.1 . . ?
C013 C01I C01F 122.1(4) . . ?
C013 C01I H01U 118.9 . . ?
C01F C01I H01U 118.9 . . ?
C010 C01J H01V 109.5 . . ?
C010 C01J H01W 109.5 . . ?
C010 C01J H01X 109.5 . . ?
H01V C01J H01W 109.5 . . ?
H01V C01J H01X 109.5 . . ?
H01W C01J H01X 109.5 . . ?
C01A C01K C01H 120.8(4) . . ?
C01A C01K H01K 119.6 . . ?
C01H C01K H01K 119.6 . . ?
C017 C01L H01L 119.2 . . ?
C01M C01L C017 121.7(4) . . ?
C01M C01L H01L 119.2 . . ?
C01D C01M C01L 120.6(4) . . ?
C01D C01M H01M 119.7 . . ?
C01L C01M H01M 119.7 . . ?
C010 C01N H01Y 109.5 . . ?
C010 C01N H 109.5 . . ?
C010 C01N HA 109.5 . . ?
H01Y C01N H 109.5 . . ?
H01Y C01N HA 109.5 . . ?
H C01N HA 109.5 . . ?
C00Y C01O H01Z 121.1 . . ?
C01W C01O C00Y 117.8(4) . . ?
C01W C01O H01Z 121.1 . . ?
C010 C01P H01 109.5 . . ?
C010 C01P HB 109.5 . . ?
C010 C01P HC 109.5 . . ?
H01 C01P HB 109.5 . . ?
H01 C01P HC 109.5 . . ?
HB C01P HC 109.5 . . ?
C016 C01Q H01G 109.5 . . ?
C016 C01Q H01I 109.5 . . ?
C016 C01Q H01J 109.5 . . ?
H01G C01Q H01I 109.5 . . ?
H01G C01Q H01J 109.5 . . ?
H01I C01Q H01J 109.5 . . ?
C014 C01R H1 116(2) . . ?
C014 C01R HD 120(2) . . ?
H1 C01R HD 124(3) . . ?
C016 C01S H01N 109.5 . . ?
C016 C01S H01O 109.5 . . ?
C016 C01S H01P 109.5 . . ?
H01N C01S H01O 109.5 . . ?
H01N C01S H01P 109.5 . . ?
H01O C01S H01P 109.5 . . ?
C01B C01T H2 121.0 . . ?
C01V C01T C01B 118.0(4) . . ?
C01V C01T H2 121.0 . . ?
C016 C01U H01Q 109.5 . . ?
C016 C01U H01R 109.5 . . ?
C016 C01U H01S 109.5 . . ?
H01Q C01U H01R 109.5 . . ?
H01Q C01U H01S 109.5 . . ?
H01R C01U H01S 109.5 . . ?
C01T C01V H3 119.5 . . ?
C01W C01V C01T 121.0(5) . . ?
C01W C01V H3 119.5 . . ?
C01O C01W H4 119.1 . . ?
C01V C01W C01O 121.8(5) . . ?
C01V C01W H4 119.1 . . ?

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 C00J C00K N003 -35.2(4) . . . . ?
O001 C00J C00K C00O -163.4(3) . . . . ?
O001 C00J C00K C00P 75.5(3) . . . . ?
O002 C00U C00V N007 -34.2(3) . . . . ?
O002 C00U C00V C00D -162.8(3) . . . . ?
O002 C00U C00V C014 76.0(3) . . . . ?
N003 C00K C00O N00C -165.1(3) . . . . ?
N003 C00K C00O C00X 19.6(4) . . . . ?
N003 C00K C00P C00Z -8.0(3) . . . . ?
N003 C00K C00P C01G 173.3(3) . . . . ?
N003 C00W C00Z C00P 2.2(4) . . . . ?
N003 C00W C00Z C01D -177.6(3) . . . . ?
N003 C00W C017 C01L 178.6(3) . . . . ?
N005 C00F C00G N003 139.1(3) . . . . ?
N005 C00F C00G O004 -38.7(4) . . . . ?
N005 C00F C00T C00L 0.3(3) . . . . ?
N005 C00I C00L C00T 2.1(3) . . . . ?
N005 C00I C00L C01A -179.6(3) . . . . ?
N005 C00I C019 C01H -179.5(3) . . . . ?
N006 C00U C00V N007 150.7(3) . . . . ?
N006 C00U C00V C00D 22.2(4) . . . . ?
N006 C00U C00V C014 -99.1(3) . . . . ?
N007 C00V C014 C01B -9.5(3) . . . . ?
N007 C00V C014 C01R 172.7(4) . . . . ?
N007 C00Y C01B C014 0.3(4) . . . . ?
N007 C00Y C01B C01T 179.7(3) . . . . ?
N007 C00Y C01O C01W -178.8(3) . . . . ?
N008 C00E C00N C00M 1.3(3) . . . . ?
N008 C00E C00N C018 -177.1(3) . . . . ?
N008 C00E C013 C01I 177.5(3) . . . . ?
N008 C00H C00M C00N 0.5(3) . . . . ?
N008 C00H C00Q N007 144.0(3) . . . . ?
N008 C00H C00Q O00A -35.9(4) . . . . ?
N009 C00J C00K N003 149.8(2) . . . . ?
N009 C00J C00K C00O 21.6(4) . . . . ?
N009 C00J C00K C00P -99.4(3) . . . . ?
N00B C00D C00S C012 0.1(5) . . . . ?
N00B C00D C00V N007 -165.0(2) . . . . ?
N00B C00D C00V C00U -36.9(4) . . . . ?
N00B C00D C00V C014 83.8(3) . . . . ?
N00B C00R C011 C012 -0.7(5) . . . . ?
N00C C00O C00X C015 -0.4(5) . . . . ?
C00D N00B C00R C011 1.4(5) . . . . ?
C00D C00S C012 C011 0.6(5) . . . . ?
C00D C00V C014 C01B 106.5(3) . . . . ?
C00D C00V C014 C01R -71.3(4) . . . . ?
C00E N008 C00H C00M 0.4(3) . . . . ?
C00E N008 C00H C00Q 172.9(2) . . . . ?
C00E C00N C018 C01F -1.8(5) . . . . ?
C00E C013 C01I C01F 1.3(5) . . . . ?
C00F N005 C00I C00L -2.0(3) . . . . ?
C00F N005 C00I C019 177.2(3) . . . . ?
C00G N003 C00K C00J -43.0(4) . . . . ?
C00G N003 C00K C00O 90.9(3) . . . . ?
C00G N003 C00K C00P -155.7(3) . . . . ?
C00G N003 C00W C00Z 157.9(3) . . . . ?
C00G N003 C00W C017 -21.2(5) . . . . ?
C00G C00F C00T C00L -175.8(3) . . . . ?
C00H N008 C00E C00N -1.1(3) . . . . ?
C00H N008 C00E C013 178.4(3) . . . . ?
C00H C00M C00N C00E -1.1(3) . . . . ?
C00H C00M C00N C018 177.0(3) . . . . ?
C00I N005 C00F C00G 178.0(2) . . . . ?
C00I N005 C00F C00T 1.1(3) . . . . ?
C00I C00L C00T C00F -1.4(3) . . . . ?
C00I C00L C01A C01K -0.7(5) . . . . ?
C00I C019 C01H C01K -0.6(5) . . . . ?
C00J N009 C016 C01Q 174.1(3) . . . . ?
C00J N009 C016 C01S 55.4(4) . . . . ?
C00J N009 C016 C01U -68.4(4) . . . . ?
C00J C00K C00O N00C -36.5(4) . . . . ?
C00J C00K C00O C00X 148.2(3) . . . . ?
C00J C00K C00P C00Z -123.8(3) . . . . ?
C00J C00K C00P C01G 57.5(4) . . . . ?
C00K N003 C00G O004 165.2(3) . . . . ?
C00K N003 C00G C00F -12.6(4) . . . . ?
C00K N003 C00W C00Z -7.8(3) . . . . ?
C00K N003 C00W C017 173.0(3) . . . . ?
C00K C00O C00X C015 174.7(3) . . . . ?
C00K C00P C00Z C00W 3.9(3) . . . . ?
C00K C00P C00Z C01D -176.3(3) . . . . ?
C00L C00I C019 C01H -0.4(5) . . . . ?
C00L C01A C01K C01H -0.3(6) . . . . ?
C00M C00H C00Q N007 -45.9(5) . . . . ?
C00M C00H C00Q O00A 134.2(4) . . . . ?
C00M C00N C018 C01F -179.7(3) . . . . ?
C00N C00E C013 C01I -3.1(5) . . . . ?
C00N C018 C01F C01I 0.0(5) . . . . ?
C00O N00C C01E C01C 0.7(6) . . . . ?
C00O C00K C00P C00Z 107.1(3) . . . . ?
C00O C00K C00P C01G -71.6(4) . . . . ?
C00O C00X C015 C01C 1.4(5) . . . . ?
C00P C00K C00O N00C 84.1(3) . . . . ?
C00P C00K C00O C00X -91.2(3) . . . . ?
C00P C00Z C01D C01M 179.0(3) . . . . ?
C00Q N007 C00V C00D 93.5(3) . . . . ?
C00Q N007 C00V C00U -40.7(4) . . . . ?
C00Q N007 C00V C014 -152.8(3) . . . . ?
C00Q N007 C00Y C01B 156.6(3) . . . . ?
C00Q N007 C00Y C01O -24.4(5) . . . . ?
C00Q C00H C00M C00N -170.1(3) . . . . ?
C00R N00B C00D C00S -1.1(4) . . . . ?
C00R N00B C00D C00V -174.7(3) . . . . ?
C00R C011 C012 C00S -0.3(5) . . . . ?
C00S C00D C00V N007 21.4(4) . . . . ?
C00S C00D C00V C00U 149.4(3) . . . . ?
C00S C00D C00V C014 -89.8(3) . . . . ?
C00T C00F C00G N003 -45.0(5) . . . . ?
C00T C00F C00G O004 137.2(4) . . . . ?
C00T C00L C01A C01K 177.0(3) . . . . ?
C00U N006 C010 C01J -180.0(3) . . . . ?
C00U N006 C010 C01N 61.6(4) . . . . ?
C00U N006 C010 C01P -61.9(4) . . . . ?
C00U C00V C014 C01B -123.8(3) . . . . ?
C00U C00V C014 C01R 58.4(5) . . . . ?
C00V N007 C00Q O00A 161.4(3) . . . . ?
C00V N007 C00Q C00H -18.5(4) . . . . ?
C00V N007 C00Y C01B -6.9(4) . . . . ?
C00V N007 C00Y C01O 172.1(3) . . . . ?
C00V C00D C00S C012 173.4(3) . . . . ?
C00V C014 C01B C00Y 6.0(4) . . . . ?
C00V C014 C01B C01T -173.3(3) . . . . ?
C00W N003 C00G O004 1.7(5) . . . . ?
C00W N003 C00G C00F -176.1(3) . . . . ?
C00W N003 C00K C00J 122.3(3) . . . . ?
C00W N003 C00K C00O -103.9(3) . . . . ?
C00W N003 C00K C00P 9.6(3) . . . . ?
C00W C00Z C01D C01M -1.2(5) . . . . ?
C00W C017 C01L C01M -1.2(6) . . . . ?
C00X C015 C01C C01E -1.4(5) . . . . ?
C00Y N007 C00Q O00A 0.5(5) . . . . ?
C00Y N007 C00Q C00H -179.4(3) . . . . ?
C00Y N007 C00V C00D -103.7(3) . . . . ?
C00Y N007 C00V C00U 122.1(3) . . . . ?
C00Y N007 C00V C014 10.0(3) . . . . ?
C00Y C01B C01T C01V -0.5(6) . . . . ?
C00Y C01O C01W C01V -1.0(7) . . . . ?
C00Z C00W C017 C01L -0.4(5) . . . . ?
C00Z C01D C01M C01L -0.4(6) . . . . ?
C010 N006 C00U O002 1.5(5) . . . . ?
C010 N006 C00U C00V 176.1(2) . . . . ?
C013 C00E C00N C00M -178.2(3) . . . . ?
C013 C00E C00N C018 3.4(4) . . . . ?
C014 C01B C01T C01V 178.7(4) . . . . ?
C015 C01C C01E N00C 0.4(6) . . . . ?
C016 N009 C00J O001 1.2(5) . . . . ?
C016 N009 C00J C00K 175.7(3) . . . . ?
C017 C00W C00Z C00P -178.5(3) . . . . ?
C017 C00W C00Z C01D 1.7(5) . . . . ?
C017 C01L C01M C01D 1.7(7) . . . . ?
C018 C01F C01I C013 0.2(6) . . . . ?
C019 C00I C00L C00T -177.2(3) . . . . ?
C019 C00I C00L C01A 1.1(5) . . . . ?
C019 C01H C01K C01A 1.0(6) . . . . ?
C01A C00L C00T C00F -179.3(3) . . . . ?
C01B C00Y C01O C01W 0.1(6) . . . . ?
C01B C01T C01V C01W -0.4(7) . . . . ?
C01E N00C C00O C00K -175.9(3) . . . . ?
C01E N00C C00O C00X -0.7(5) . . . . ?
C01G C00P C00Z C00W -177.5(4) . . . . ?
C01G C00P C00Z C01D 2.3(6) . . . . ?
C01O C00Y C01B C014 -178.8(3) . . . . ?
C01O C00Y C01B C01T 0.6(5) . . . . ?
C01R C014 C01B C00Y -176.4(4) . . . . ?
C01R C014 C01B C01T 4.3(7) . . . . ?
C01T C01V C01W C01O 1.2(8) . . . . ?

_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 1.190
_oxdiff_exptl_absorpt_empirical_full_min 0.825
