# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hongkm_210701
_database_code_depnum_ccdc_archive 'CCDC 2124796'
loop_
_audit_author_name
_audit_author_address
'yang xiangji'
;university
China
;
_audit_update_record             
;
2021-11-28 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-07-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H21 N O5'
_chemical_formula_sum            'C25 H21 N O5'
_chemical_formula_weight         415.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8311(3)
_cell_length_b                   12.9022(3)
_cell_length_c                   14.4374(3)
_cell_angle_alpha                75.339(2)
_cell_angle_beta                 70.665(2)
_cell_angle_gamma                78.677(2)
_cell_volume                     1996.48(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13315
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9230
_cell_measurement_theta_min      3.5720
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.296
_diffrn_reflns_theta_min         3.313
_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 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  11.00   0.50    0.20    --  -46.62  74.00 -80.00  158
  2  ω    -24.00  10.00   0.50    0.20    --  -46.62  19.00-150.00   68
  3  ω    -24.00  28.00   0.50    0.20    --  -46.62  19.00-120.00  104
  4  ω     46.00  97.00   0.50    0.20    --   46.62  74.00 -80.00  102
  5  ω     86.00 176.00   0.50    1.50    --  105.44  74.00 -80.00  180
  6  ω    135.00 176.00   0.50    1.50    --  105.44  30.00  60.00   82
  7  ω    135.00 174.00   0.50    1.50    --  105.44   0.00  90.00   78
  8  ω     91.00 130.00   0.50    1.50    --  105.44  30.00  60.00   78
  9  ω     97.00 123.00   0.50    1.50    --  105.44   0.00  90.00   52
 10  ω     69.00 107.00   0.50    1.50    --  105.44 -77.00   0.00   76
 11  ω     61.00 111.00   0.50    1.50    --  105.44-125.00  30.00  100
 12  ω     85.00 111.00   0.50    1.50    --  105.44-125.00 120.00   52
 13  ω     41.00  66.00   0.50    1.50    --  105.44 -74.00 151.00   50
 14  ω     46.00 105.00   0.50    1.50    --  105.44 -94.00  90.00  118
 15  ω     35.00  61.00   0.50    1.50    --  105.44   0.00  90.00   52
 16  ω     34.00  64.00   0.50    1.50    --  105.44 -77.00   0.00   60
 17  ω     33.00  73.00   0.50    1.50    --  105.44 -61.00 -60.00   80
 18  ω     33.00  71.00   0.50    1.50    --  105.44 -61.00 -90.00   76
 19  ω     41.00  67.00   0.50    1.50    --  105.44 -61.00-150.00   52
 20  ω     53.00  79.00   0.50    1.50    --  105.44 -94.00-180.00   52
 21  ω     52.00 110.00   0.50    1.50    --  105.44-125.00-150.00  116
 22  ω     34.00 111.00   0.50    1.50    --  105.44-125.00-120.00  154
 23  ω     39.00 110.00   0.50    1.50    --  105.44-125.00 -60.00  142
 24  ω     38.00 111.00   0.50    1.50    --  105.44-125.00  60.00  146
 25  ω     38.00  63.00   0.50    1.50    --  105.44 -94.00 150.00   50
 26  ω     23.00  94.00   0.50    0.20    --   46.62-125.00  30.00  142
 27  ω    -25.00  53.00   0.50    0.20    --   46.62 -74.00 151.00  156
 28  ω    103.00 167.00   0.50    1.50    --  105.44  61.00 -30.00  128
 29  ω     90.00 177.00   0.50    1.50    --  105.44  30.00-150.00  174
 30  ω    -69.00 -44.00   0.50    1.50    -- -100.00  74.00 -80.00   50
 31  ω    -89.00 -53.00   0.50    1.50    -- -100.00 125.00 -90.00   72
 32  ω   -112.00 -69.00   0.50    1.50    -- -100.00 125.00 -60.00   86
 33  ω    -66.00 -29.00   0.50    1.50    -- -100.00  61.00  90.00   74
 34  ω    -66.00 -28.00   0.50    1.50    -- -100.00  61.00 120.00   76
 35  ω   -110.00 -85.00   0.50    1.50    -- -100.00 -45.00  90.00   50
 36  ω   -117.00 -52.00   0.50    0.20    --  -46.62 -74.00 151.00  130
 37  ω    -99.00 -74.00   0.50    0.20    --  -46.62-125.00 -60.00   50
 38  ω   -160.00-135.00   0.50    1.50    -- -100.00 -45.00  90.00   50
 39  ω   -167.00 -80.00   0.50    1.50    -- -100.00 -74.00 151.00  174
 40  ω   -170.00 -90.00   0.50    1.50    -- -100.00 -45.00-150.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0147471000
_diffrn_orient_matrix_UB_12      0.0681476000
_diffrn_orient_matrix_UB_13      0.0777528000
_diffrn_orient_matrix_UB_21      -0.1280368000
_diffrn_orient_matrix_UB_22      -0.0316152000
_diffrn_orient_matrix_UB_23      0.0549236000
_diffrn_orient_matrix_UB_31      0.0522095000
_diffrn_orient_matrix_UB_32      -0.0991182000
_diffrn_orient_matrix_UB_33      0.0654011000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7044
_reflns_number_total             8018
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00060(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.039
_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)+(0.0423P)²+0.7206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1059
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1E(H1EA,H1EB), C1J(H1JA,H1JB), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C17(H17), C19(H19), C1A(H1A), C1B(H1B), C1H(H1H),
 C1I(H1I), C1K(H1K), C1L(H1L), C1M(H1M), C1N(H1N), C1O(H1O), C1P(H1P), C1Q(H1Q),
  C1R(H1R), C1S(H1S), C1T(H1T), C1V(H1V), C1W(H1W), C1X(H1X), C1Y(H1Y),
 C1Z(H1Z), C20(H20), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C1U(H1UA,H1UB,H1UC), C21(H21A,H21B,H21C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.78492(8) 0.84886(7) -0.07669(6) 0.0195(2) Uani 1 1 d . . . . .
O2 O 0.70339(8) 0.64050(7) 0.59031(6) 0.0194(2) Uani 1 1 d . . . . .
O3 O 0.56789(9) 0.76666(8) 0.38835(7) 0.0224(2) Uani 1 1 d . . . . .
H3 H 0.625760 0.782806 0.339419 0.034 Uiso 1 1 calc R U . . .
O4 O 0.60561(9) 0.91502(8) 0.06377(7) 0.0237(2) Uani 1 1 d . . . . .
O5 O 1.06943(9) 0.75387(8) -0.09245(7) 0.0253(2) Uani 1 1 d . . . . .
O6 O 0.93009(9) 0.72076(8) 0.11898(7) 0.0220(2) Uani 1 1 d . . . . .
H6 H 0.877216 0.727983 0.171418 0.033 Uiso 1 1 calc R U . . .
O7 O 0.89555(9) 0.58892(9) 0.44479(7) 0.0273(2) Uani 1 1 d . . . . .
O8 O 0.69783(10) 0.85289(9) 0.18364(7) 0.0294(2) Uani 1 1 d . . . . .
O9 O 0.41045(9) 0.67858(9) 0.58109(8) 0.0290(2) Uani 1 1 d . . . . .
O10 O 0.82335(10) 0.70761(10) 0.32894(8) 0.0346(3) Uani 1 1 d . . . . .
N1 N 0.95763(10) 0.62216(9) -0.08027(8) 0.0202(2) Uani 1 1 d . . . . .
N2 N 0.47032(11) 0.81606(10) 0.62158(8) 0.0231(2) Uani 1 1 d . . . . .
C1 C 0.82689(12) 0.93901(10) -0.14543(9) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.79809(12) 0.64241(10) 0.06014(10) 0.0199(3) Uani 1 1 d . . . . .
C3 C 0.85004(12) 0.58243(11) -0.01548(10) 0.0201(3) Uani 1 1 d . . . . .
C4 C 0.68673(12) 0.53728(11) 0.64402(10) 0.0196(3) Uani 1 1 d . . . . .
C5 C 0.98121(12) 0.70616(11) -0.05145(9) 0.0195(3) Uani 1 1 d . . . . .
C6 C 0.89033(12) 0.99385(11) -0.11239(10) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.69843(12) 0.86980(10) 0.09711(10) 0.0194(3) Uani 1 1 d . . . . .
C8 C 0.89563(12) 0.93467(11) -0.00942(10) 0.0205(3) Uani 1 1 d . . . . .
H8A H 0.864030 0.981659 0.038635 0.025 Uiso 1 1 calc R U . . .
H8B H 0.977424 0.903845 -0.009847 0.025 Uiso 1 1 calc R U . . .
C9 C 1.01967(12) 0.65030(11) -0.26562(10) 0.0206(3) Uani 1 1 d . . . . .
C10 C 0.87644(12) 0.72942(11) 0.04281(9) 0.0191(3) Uani 1 1 d . . . . .
C11 C 0.70465(12) 0.49906(11) 0.73732(10) 0.0229(3) Uani 1 1 d . . . . .
H11 H 0.726803 0.542696 0.769114 0.027 Uiso 1 1 calc R U . . .
C12 C 0.65110(12) 0.47590(11) 0.59530(10) 0.0218(3) Uani 1 1 d . . . . .
C13 C 0.32468(13) 0.83146(11) 0.89220(10) 0.0223(3) Uani 1 1 d . . . . .
H13 H 0.248190 0.865015 0.890099 0.027 Uiso 1 1 calc R U . . .
C14 C 0.80997(12) 0.65450(11) 0.41280(10) 0.0208(3) Uani 1 1 d . . . . .
C15 C 0.81344(12) 0.84530(11) 0.01376(9) 0.0189(3) Uani 1 1 d . . . . .
C16 C 0.64153(13) 0.85144(11) 0.49039(10) 0.0215(3) Uani 1 1 d . . . . .
C17 C 0.35416(13) 0.81034(11) 0.98117(10) 0.0246(3) Uani 1 1 d . . . . .
H17 H 0.297489 0.829420 1.038438 0.030 Uiso 1 1 calc R U . . .
C18 C 0.60001(12) 0.75383(11) 0.47687(9) 0.0202(3) Uani 1 1 d . . . . .
C19 C 0.52277(13) 0.75225(12) 0.81026(10) 0.0242(3) Uani 1 1 d . . . . .
H19 H 0.579487 0.732539 0.753292 0.029 Uiso 1 1 calc R U . . .
C1A C 0.80827(13) 0.97128(11) -0.23861(10) 0.0223(3) Uani 1 1 d . . . . .
H1A H 0.764492 0.933582 -0.259069 0.027 Uiso 1 1 calc R U . . .
C1B C 0.90529(13) 0.69756(11) -0.27246(10) 0.0228(3) Uani 1 1 d . . . . .
H1B H 0.838669 0.689641 -0.215688 0.027 Uiso 1 1 calc R U . . .
C1C C 0.48128(12) 0.74214(11) 0.56539(10) 0.0219(3) Uani 1 1 d . . . . .
C1D C 0.40863(13) 0.80284(11) 0.80608(10) 0.0214(3) Uani 1 1 d . . . . .
C1E C 1.03814(13) 0.58253(11) -0.16836(10) 0.0235(3) Uani 1 1 d . . . . .
H1EA H 1.025253 0.508928 -0.162693 0.028 Uiso 1 1 calc R U . . .
H1EB H 1.121023 0.581438 -0.170101 0.028 Uiso 1 1 calc R U . . .
C1F C 0.68776(12) 0.64912(11) 0.49337(9) 0.0197(3) Uani 1 1 d . . . . .
C1G C 0.56132(13) 0.88392(11) 0.57660(10) 0.0229(3) Uani 1 1 d . . . . .
C1H C 0.93832(13) 1.08597(12) -0.17392(10) 0.0249(3) Uani 1 1 d . . . . .
H1H H 0.980618 1.124241 -0.152600 0.030 Uiso 1 1 calc R U . . .
C1I C 0.63234(13) 0.36970(12) 0.64065(11) 0.0259(3) Uani 1 1 d . . . . .
H1I H 0.606857 0.327314 0.609815 0.031 Uiso 1 1 calc R U . . .
C1J C 0.64048(13) 0.54367(11) 0.49626(10) 0.0231(3) Uani 1 1 d . . . . .
H1JA H 0.557454 0.557370 0.494733 0.028 Uiso 1 1 calc R U . . .
H1JB H 0.690208 0.509719 0.440929 0.028 Uiso 1 1 calc R U . . .
C1K C 0.46846(14) 0.76066(12) 0.98445(10) 0.0249(3) Uani 1 1 d . . . . .
H1K H 0.488757 0.747234 1.043735 0.030 Uiso 1 1 calc R U . . .
C1L C 0.79916(13) 0.49610(11) -0.01855(11) 0.0251(3) Uani 1 1 d . . . . .
H1L H 0.833652 0.457409 -0.069548 0.030 Uiso 1 1 calc R U . . .
C1M C 1.11859(14) 0.66464(12) -0.35060(11) 0.0276(3) Uani 1 1 d . . . . .
H1M H 1.195490 0.634755 -0.346684 0.033 Uiso 1 1 calc R U . . .
C1N C 0.55206(13) 0.73116(12) 0.89955(10) 0.0256(3) Uani 1 1 d . . . . .
H1N H 0.628221 0.697071 0.902107 0.031 Uiso 1 1 calc R U . . .
C1O C 0.69456(13) 0.61371(11) 0.13586(11) 0.0242(3) Uani 1 1 d . . . . .
H1O H 0.660300 0.652071 0.187121 0.029 Uiso 1 1 calc R U . . .
C1P C 0.89017(14) 0.75625(12) -0.36325(11) 0.0255(3) Uani 1 1 d . . . . .
H1P H 0.813576 0.786978 -0.367404 0.031 Uiso 1 1 calc R U . . .
C1Q C 0.85831(14) 1.06308(12) -0.30040(10) 0.0276(3) Uani 1 1 d . . . . .
H1Q H 0.849096 1.086724 -0.364210 0.033 Uiso 1 1 calc R U . . .
C1R C 0.73740(13) 0.90885(12) 0.43354(11) 0.0260(3) Uani 1 1 d . . . . .
H1R H 0.791482 0.888074 0.375987 0.031 Uiso 1 1 calc R U . . .
C1S C 0.68771(13) 0.39164(12) 0.78108(11) 0.0271(3) Uani 1 1 d . . . . .
H1S H 0.700154 0.362088 0.843245 0.032 Uiso 1 1 calc R U . . .
C1T C 0.65264(14) 0.32805(12) 0.73361(11) 0.0287(3) Uani 1 1 d . . . . .
H1T H 0.642475 0.256454 0.764246 0.034 Uiso 1 1 calc R U . . .
C1U C 0.49503(13) 0.94817(13) 0.13732(11) 0.0269(3) Uani 1 1 d . . . . .
H1UA H 0.428357 0.958892 0.110608 0.040 Uiso 1 1 calc R U . . .
H1UB H 0.502118 1.014387 0.152613 0.040 Uiso 1 1 calc R U . . .
H1UC H 0.481570 0.893128 0.197309 0.040 Uiso 1 1 calc R U . . .
C1V C 0.64241(13) 0.52634(12) 0.13409(12) 0.0296(3) Uani 1 1 d . . . . .
H1V H 0.572714 0.506419 0.184340 0.036 Uiso 1 1 calc R U . . .
C1W C 0.75136(15) 0.99897(12) 0.46447(12) 0.0315(3) Uani 1 1 d . . . . .
H1W H 0.816215 1.037610 0.427847 0.038 Uiso 1 1 calc R U . . .
C1X C 0.69418(14) 0.46917(12) 0.05767(12) 0.0290(3) Uani 1 1 d . . . . .
H1X H 0.658038 0.411526 0.057241 0.035 Uiso 1 1 calc R U . . .
C1Y C 0.98910(16) 0.76897(13) -0.44749(11) 0.0318(3) Uani 1 1 d . . . . .
H1Y H 0.978984 0.808235 -0.508413 0.038 Uiso 1 1 calc R U . . .
C1Z C 0.57265(15) 0.97356(12) 0.60721(11) 0.0288(3) Uani 1 1 d . . . . .
H1Z H 0.517923 0.994780 0.664305 0.035 Uiso 1 1 calc R U . . .
C20 C 0.92149(15) 1.11977(12) -0.26865(11) 0.0296(3) Uani 1 1 d . . . . .
H20 H 0.953185 1.181295 -0.311105 0.036 Uiso 1 1 calc R U . . .
C21 C 1.01453(13) 0.57397(13) 0.37303(11) 0.0287(3) Uani 1 1 d . . . . .
H21A H 1.010178 0.606575 0.306518 0.043 Uiso 1 1 calc R U . . .
H21B H 1.041536 0.498205 0.377151 0.043 Uiso 1 1 calc R U . . .
H21C H 1.070314 0.607259 0.388134 0.043 Uiso 1 1 calc R U . . .
C22 C 0.37059(13) 0.82716(13) 0.71166(10) 0.0280(3) Uani 1 1 d . . . . .
H22A H 0.313089 0.778807 0.720006 0.034 Uiso 1 1 calc R U . . .
H22B H 0.329883 0.900344 0.702872 0.034 Uiso 1 1 calc R U . . .
C23 C 0.66932(16) 1.03091(12) 0.54912(12) 0.0326(4) Uani 1 1 d . . . . .
H23 H 0.678944 1.091903 0.567595 0.039 Uiso 1 1 calc R U . . .
C24 C 1.10311(15) 0.72350(14) -0.44153(11) 0.0346(4) Uani 1 1 d . . . . .
H24 H 1.169513 0.732289 -0.498395 0.042 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
O1 C1 1.3786(16) . ?
O1 C15 1.4410(15) . ?
O2 C4 1.3758(16) . ?
O2 C1F 1.4456(15) . ?
O3 H3 0.8200 . ?
O3 C18 1.4124(15) . ?
O4 C7 1.3170(16) . ?
O4 C1U 1.4533(17) . ?
O5 C5 1.2154(17) . ?
O6 H6 0.8200 . ?
O6 C10 1.4131(15) . ?
O7 C14 1.3151(17) . ?
O7 C21 1.4563(17) . ?
O8 C7 1.2104(16) . ?
O9 C1C 1.2150(19) . ?
O10 C14 1.2067(17) . ?
N1 C3 1.4082(18) . ?
N1 C5 1.3600(18) . ?
N1 C1E 1.4567(17) . ?
N2 C1C 1.3632(19) . ?
N2 C1G 1.402(2) . ?
N2 C22 1.4546(18) . ?
C1 C6 1.381(2) . ?
C1 C1A 1.3815(18) . ?
C2 C3 1.4017(19) . ?
C2 C10 1.5150(19) . ?
C2 C1O 1.385(2) . ?
C3 C1L 1.382(2) . ?
C4 C11 1.3836(19) . ?
C4 C12 1.382(2) . ?
C5 C10 1.5563(18) . ?
C6 C8 1.5050(17) . ?
C6 C1H 1.386(2) . ?
C7 C15 1.5293(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C15 1.5544(19) . ?
C9 C1B 1.395(2) . ?
C9 C1E 1.5135(18) . ?
C9 C1M 1.389(2) . ?
C10 C15 1.5553(18) . ?
C11 H11 0.9300 . ?
C11 C1S 1.394(2) . ?
C12 C1I 1.387(2) . ?
C12 C1J 1.5060(19) . ?
C13 H13 0.9300 . ?
C13 C17 1.389(2) . ?
C13 C1D 1.3925(19) . ?
C14 C1F 1.5274(19) . ?
C16 C18 1.515(2) . ?
C16 C1G 1.397(2) . ?
C16 C1R 1.384(2) . ?
C17 H17 0.9300 . ?
C17 C1K 1.389(2) . ?
C18 C1C 1.5576(19) . ?
C18 C1F 1.5524(18) . ?
C19 H19 0.9300 . ?
C19 C1D 1.393(2) . ?
C19 C1N 1.3918(19) . ?
C1A H1A 0.9300 . ?
C1A C1Q 1.393(2) . ?
C1B H1B 0.9300 . ?
C1B C1P 1.3867(19) . ?
C1D C22 1.5145(19) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1F C1J 1.556(2) . ?
C1G C1Z 1.382(2) . ?
C1H H1H 0.9300 . ?
C1H C20 1.394(2) . ?
C1I H1I 0.9300 . ?
C1I C1T 1.395(2) . ?
C1J H1JA 0.9700 . ?
C1J H1JB 0.9700 . ?
C1K H1K 0.9300 . ?
C1K C1N 1.382(2) . ?
C1L H1L 0.9300 . ?
C1L C1X 1.395(2) . ?
C1M H1M 0.9300 . ?
C1M C24 1.391(2) . ?
C1N H1N 0.9300 . ?
C1O H1O 0.9300 . ?
C1O C1V 1.397(2) . ?
C1P H1P 0.9300 . ?
C1P C1Y 1.381(2) . ?
C1Q H1Q 0.9300 . ?
C1Q C20 1.384(2) . ?
C1R H1R 0.9300 . ?
C1R C1W 1.402(2) . ?
C1S H1S 0.9300 . ?
C1S C1T 1.386(2) . ?
C1T H1T 0.9300 . ?
C1U H1UA 0.9600 . ?
C1U H1UB 0.9600 . ?
C1U H1UC 0.9600 . ?
C1V H1V 0.9300 . ?
C1V C1X 1.387(2) . ?
C1W H1W 0.9300 . ?
C1W C23 1.385(3) . ?
C1X H1X 0.9300 . ?
C1Y H1Y 0.9300 . ?
C1Y C24 1.383(2) . ?
C1Z H1Z 0.9300 . ?
C1Z C23 1.394(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23 0.9300 . ?
C24 H24 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
C1 O1 C15 107.87(10) . . ?
C4 O2 C1F 108.03(10) . . ?
C18 O3 H3 109.5 . . ?
C7 O4 C1U 116.71(10) . . ?
C10 O6 H6 109.5 . . ?
C14 O7 C21 118.20(11) . . ?
C3 N1 C1E 126.96(12) . . ?
C5 N1 C3 111.65(11) . . ?
C5 N1 C1E 121.39(12) . . ?
C1C N2 C1G 111.09(12) . . ?
C1C N2 C22 123.37(13) . . ?
C1G N2 C22 125.35(13) . . ?
O1 C1 C6 113.43(11) . . ?
O1 C1 C1A 123.49(12) . . ?
C6 C1 C1A 123.08(13) . . ?
C3 C2 C10 108.63(12) . . ?
C1O C2 C3 119.80(13) . . ?
C1O C2 C10 131.50(13) . . ?
C2 C3 N1 109.74(12) . . ?
C1L C3 N1 128.39(13) . . ?
C1L C3 C2 121.85(13) . . ?
O2 C4 C11 123.08(12) . . ?
O2 C4 C12 113.32(11) . . ?
C12 C4 C11 123.60(13) . . ?
O5 C5 N1 125.48(12) . . ?
O5 C5 C10 126.40(12) . . ?
N1 C5 C10 108.12(11) . . ?
C1 C6 C8 108.67(12) . . ?
C1 C6 C1H 119.77(12) . . ?
C1H C6 C8 131.54(13) . . ?
O4 C7 C15 113.21(11) . . ?
O8 C7 O4 125.10(12) . . ?
O8 C7 C15 121.60(12) . . ?
C6 C8 H8A 111.4 . . ?
C6 C8 H8B 111.4 . . ?
C6 C8 C15 101.80(10) . . ?
H8A C8 H8B 109.3 . . ?
C15 C8 H8A 111.4 . . ?
C15 C8 H8B 111.4 . . ?
C1B C9 C1E 121.60(12) . . ?
C1M C9 C1B 119.07(12) . . ?
C1M C9 C1E 119.32(12) . . ?
O6 C10 C2 115.22(10) . . ?
O6 C10 C5 106.39(10) . . ?
O6 C10 C15 112.20(11) . . ?
C2 C10 C5 101.82(11) . . ?
C2 C10 C15 112.97(11) . . ?
C15 C10 C5 107.14(10) . . ?
C4 C11 H11 121.8 . . ?
C4 C11 C1S 116.40(13) . . ?
C1S C11 H11 121.8 . . ?
C4 C12 C1I 119.34(13) . . ?
C4 C12 C1J 108.87(12) . . ?
C1I C12 C1J 131.79(13) . . ?
C17 C13 H13 119.7 . . ?
C17 C13 C1D 120.58(13) . . ?
C1D C13 H13 119.7 . . ?
O7 C14 C1F 111.31(11) . . ?
O10 C14 O7 125.03(13) . . ?
O10 C14 C1F 123.52(12) . . ?
O1 C15 C7 110.39(10) . . ?
O1 C15 C8 107.51(10) . . ?
O1 C15 C10 106.38(10) . . ?
C7 C15 C8 108.30(11) . . ?
C7 C15 C10 110.94(10) . . ?
C8 C15 C10 113.26(11) . . ?
C1G C16 C18 108.42(12) . . ?
C1R C16 C18 131.76(13) . . ?
C1R C16 C1G 119.81(14) . . ?
C13 C17 H17 120.1 . . ?
C13 C17 C1K 119.86(13) . . ?
C1K C17 H17 120.1 . . ?
O3 C18 C16 115.97(11) . . ?
O3 C18 C1C 106.45(10) . . ?
O3 C18 C1F 111.69(11) . . ?
C16 C18 C1C 101.62(11) . . ?
C16 C18 C1F 112.59(11) . . ?
C1F C18 C1C 107.47(10) . . ?
C1D C19 H19 119.9 . . ?
C1N C19 H19 119.9 . . ?
C1N C19 C1D 120.12(13) . . ?
C1 C1A H1A 121.7 . . ?
C1 C1A C1Q 116.68(13) . . ?
C1Q C1A H1A 121.7 . . ?
C9 C1B H1B 119.7 . . ?
C1P C1B C9 120.51(13) . . ?
C1P C1B H1B 119.7 . . ?
O9 C1C N2 126.03(13) . . ?
O9 C1C C18 125.82(13) . . ?
N2 C1C C18 108.14(12) . . ?
C13 C1D C19 119.17(12) . . ?
C13 C1D C22 118.04(12) . . ?
C19 C1D C22 122.78(12) . . ?
N1 C1E C9 113.11(11) . . ?
N1 C1E H1EA 109.0 . . ?
N1 C1E H1EB 109.0 . . ?
C9 C1E H1EA 109.0 . . ?
C9 C1E H1EB 109.0 . . ?
H1EA C1E H1EB 107.8 . . ?
O2 C1F C14 109.62(10) . . ?
O2 C1F C18 105.89(10) . . ?
O2 C1F C1J 107.35(10) . . ?
C14 C1F C18 111.71(11) . . ?
C14 C1F C1J 107.36(11) . . ?
C18 C1F C1J 114.78(11) . . ?
C16 C1G N2 110.41(12) . . ?
C1Z C1G N2 127.28(14) . . ?
C1Z C1G C16 122.27(14) . . ?
C6 C1H H1H 120.9 . . ?
C6 C1H C20 118.24(14) . . ?
C20 C1H H1H 120.9 . . ?
C12 C1I H1I 120.8 . . ?
C12 C1I C1T 118.37(14) . . ?
C1T C1I H1I 120.8 . . ?
C12 C1J C1F 101.74(11) . . ?
C12 C1J H1JA 111.4 . . ?
C12 C1J H1JB 111.4 . . ?
C1F C1J H1JA 111.4 . . ?
C1F C1J H1JB 111.4 . . ?
H1JA C1J H1JB 109.3 . . ?
C17 C1K H1K 120.0 . . ?
C1N C1K C17 119.96(13) . . ?
C1N C1K H1K 120.0 . . ?
C3 C1L H1L 121.2 . . ?
C3 C1L C1X 117.53(14) . . ?
C1X C1L H1L 121.2 . . ?
C9 C1M H1M 119.9 . . ?
C9 C1M C24 120.26(14) . . ?
C24 C1M H1M 119.9 . . ?
C19 C1N H1N 119.8 . . ?
C1K C1N C19 120.30(13) . . ?
C1K C1N H1N 119.8 . . ?
C2 C1O H1O 120.5 . . ?
C2 C1O C1V 119.02(14) . . ?
C1V C1O H1O 120.5 . . ?
C1B C1P H1P 120.1 . . ?
C1Y C1P C1B 119.87(14) . . ?
C1Y C1P H1P 120.1 . . ?
C1A C1Q H1Q 119.4 . . ?
C20 C1Q C1A 121.26(13) . . ?
C20 C1Q H1Q 119.4 . . ?
C16 C1R H1R 120.7 . . ?
C16 C1R C1W 118.65(14) . . ?
C1W C1R H1R 120.7 . . ?
C11 C1S H1S 119.4 . . ?
C1T C1S C11 121.19(13) . . ?
C1T C1S H1S 119.4 . . ?
C1I C1T H1T 119.5 . . ?
C1S C1T C1I 121.07(13) . . ?
C1S C1T H1T 119.5 . . ?
O4 C1U H1UA 109.5 . . ?
O4 C1U H1UB 109.5 . . ?
O4 C1U H1UC 109.5 . . ?
H1UA C1U H1UB 109.5 . . ?
H1UA C1U H1UC 109.5 . . ?
H1UB C1U H1UC 109.5 . . ?
C1O C1V H1V 119.9 . . ?
C1X C1V C1O 120.23(14) . . ?
C1X C1V H1V 119.9 . . ?
C1R C1W H1W 119.7 . . ?
C23 C1W C1R 120.51(15) . . ?
C23 C1W H1W 119.7 . . ?
C1L C1X H1X 119.2 . . ?
C1V C1X C1L 121.55(14) . . ?
C1V C1X H1X 119.2 . . ?
C1P C1Y H1Y 119.9 . . ?
C1P C1Y C24 120.20(13) . . ?
C24 C1Y H1Y 119.9 . . ?
C1G C1Z H1Z 121.3 . . ?
C1G C1Z C23 117.36(15) . . ?
C23 C1Z H1Z 121.3 . . ?
C1H C20 H20 119.5 . . ?
C1Q C20 C1H 120.96(14) . . ?
C1Q C20 H20 119.5 . . ?
O7 C21 H21A 109.5 . . ?
O7 C21 H21B 109.5 . . ?
O7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C1D 113.82(12) . . ?
N2 C22 H22A 108.8 . . ?
N2 C22 H22B 108.8 . . ?
C1D C22 H22A 108.8 . . ?
C1D C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C1W C23 C1Z 121.38(15) . . ?
C1W C23 H23 119.3 . . ?
C1Z C23 H23 119.3 . . ?
C1M C24 H24 120.0 . . ?
C1Y C24 C1M 120.07(14) . . ?
C1Y C24 H24 120.0 . . ?

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 C6 C8 1.10(15) . . . . ?
O1 C1 C6 C1H 179.75(12) . . . . ?
O1 C1 C1A C1Q -178.82(12) . . . . ?
O2 C4 C11 C1S -178.09(12) . . . . ?
O2 C4 C12 C1I 179.30(12) . . . . ?
O2 C4 C12 C1J -0.47(15) . . . . ?
O2 C1F C1J C12 -7.92(13) . . . . ?
O3 C18 C1C O9 52.52(17) . . . . ?
O3 C18 C1C N2 -127.05(11) . . . . ?
O3 C18 C1F O2 -174.43(10) . . . . ?
O3 C18 C1F C14 66.30(14) . . . . ?
O3 C18 C1F C1J -56.21(15) . . . . ?
O4 C7 C15 O1 -16.44(15) . . . . ?
O4 C7 C15 C8 101.01(12) . . . . ?
O4 C7 C15 C10 -134.11(12) . . . . ?
O5 C5 C10 O6 -56.72(16) . . . . ?
O5 C5 C10 C2 -177.73(12) . . . . ?
O5 C5 C10 C15 63.47(16) . . . . ?
O6 C10 C15 O1 168.54(10) . . . . ?
O6 C10 C15 C7 -71.37(14) . . . . ?
O6 C10 C15 C8 50.66(14) . . . . ?
O7 C14 C1F O2 39.28(15) . . . . ?
O7 C14 C1F C18 156.33(12) . . . . ?
O7 C14 C1F C1J -77.02(14) . . . . ?
O8 C7 C15 O1 166.85(12) . . . . ?
O8 C7 C15 C8 -75.71(15) . . . . ?
O8 C7 C15 C10 49.18(17) . . . . ?
O10 C14 C1F O2 -144.88(14) . . . . ?
O10 C14 C1F C18 -27.83(19) . . . . ?
O10 C14 C1F C1J 98.82(16) . . . . ?
N1 C3 C1L C1X 176.88(12) . . . . ?
N1 C5 C10 O6 122.94(11) . . . . ?
N1 C5 C10 C2 1.93(13) . . . . ?
N1 C5 C10 C15 -116.87(11) . . . . ?
N2 C1G C1Z C23 -178.35(12) . . . . ?
C1 O1 C15 C7 109.80(11) . . . . ?
C1 O1 C15 C8 -8.14(13) . . . . ?
C1 O1 C15 C10 -129.76(11) . . . . ?
C1 C6 C8 C15 -5.75(14) . . . . ?
C1 C6 C1H C20 -0.6(2) . . . . ?
C1 C1A C1Q C20 -1.2(2) . . . . ?
C2 C3 C1L C1X -0.92(19) . . . . ?
C2 C10 C15 O1 -59.19(13) . . . . ?
C2 C10 C15 C7 60.90(14) . . . . ?
C2 C10 C15 C8 -177.07(10) . . . . ?
C2 C1O C1V C1X 0.3(2) . . . . ?
C3 N1 C5 O5 178.17(12) . . . . ?
C3 N1 C5 C10 -1.49(14) . . . . ?
C3 N1 C1E C9 99.70(15) . . . . ?
C3 C2 C10 O6 -116.37(12) . . . . ?
C3 C2 C10 C5 -1.72(13) . . . . ?
C3 C2 C10 C15 112.85(12) . . . . ?
C3 C2 C1O C1V -1.30(19) . . . . ?
C3 C1L C1X C1V -0.2(2) . . . . ?
C4 O2 C1F C14 -108.23(12) . . . . ?
C4 O2 C1F C18 131.12(11) . . . . ?
C4 O2 C1F C1J 8.07(13) . . . . ?
C4 C11 C1S C1T -1.1(2) . . . . ?
C4 C12 C1I C1T -1.2(2) . . . . ?
C4 C12 C1J C1F 5.15(14) . . . . ?
C5 N1 C3 C2 0.36(14) . . . . ?
C5 N1 C3 C1L -177.65(13) . . . . ?
C5 N1 C1E C9 -80.32(15) . . . . ?
C5 C10 C15 O1 52.13(13) . . . . ?
C5 C10 C15 C7 172.22(10) . . . . ?
C5 C10 C15 C8 -65.75(13) . . . . ?
C6 C1 C1A C1Q 0.7(2) . . . . ?
C6 C8 C15 O1 8.35(13) . . . . ?
C6 C8 C15 C7 -110.93(11) . . . . ?
C6 C8 C15 C10 125.58(11) . . . . ?
C6 C1H C20 C1Q 0.2(2) . . . . ?
C8 C6 C1H C20 177.68(14) . . . . ?
C9 C1B C1P C1Y -0.6(2) . . . . ?
C9 C1M C24 C1Y 0.6(3) . . . . ?
C10 C2 C3 N1 0.97(14) . . . . ?
C10 C2 C3 C1L 179.14(12) . . . . ?
C10 C2 C1O C1V -178.09(13) . . . . ?
C11 C4 C12 C1I -0.4(2) . . . . ?
C11 C4 C12 C1J 179.86(12) . . . . ?
C11 C1S C1T C1I -0.4(2) . . . . ?
C12 C4 C11 C1S 1.6(2) . . . . ?
C12 C1I C1T C1S 1.6(2) . . . . ?
C13 C17 C1K C1N -0.8(2) . . . . ?
C13 C1D C22 N2 167.51(13) . . . . ?
C14 C1F C1J C12 109.87(11) . . . . ?
C15 O1 C1 C6 4.60(14) . . . . ?
C15 O1 C1 C1A -175.82(12) . . . . ?
C16 C18 C1C O9 174.31(13) . . . . ?
C16 C18 C1C N2 -5.25(13) . . . . ?
C16 C18 C1F O2 53.05(14) . . . . ?
C16 C18 C1F C14 -66.23(14) . . . . ?
C16 C18 C1F C1J 171.27(11) . . . . ?
C16 C1G C1Z C23 -0.9(2) . . . . ?
C16 C1R C1W C23 -1.3(2) . . . . ?
C17 C13 C1D C19 0.2(2) . . . . ?
C17 C13 C1D C22 179.47(14) . . . . ?
C17 C1K C1N C19 0.8(2) . . . . ?
C18 C16 C1G N2 0.15(14) . . . . ?
C18 C16 C1G C1Z -177.72(12) . . . . ?
C18 C16 C1R C1W 178.48(13) . . . . ?
C18 C1F C1J C12 -125.31(11) . . . . ?
C19 C1D C22 N2 -13.3(2) . . . . ?
C1A C1 C6 C8 -178.48(12) . . . . ?
C1A C1 C6 C1H 0.2(2) . . . . ?
C1A C1Q C20 C1H 0.8(2) . . . . ?
C1B C9 C1E N1 -35.99(19) . . . . ?
C1B C9 C1M C24 -1.3(2) . . . . ?
C1B C1P C1Y C24 -0.1(2) . . . . ?
C1C N2 C1G C16 -3.86(15) . . . . ?
C1C N2 C1G C1Z 173.88(13) . . . . ?
C1C N2 C22 C1D 116.72(15) . . . . ?
C1C C18 C1F O2 -58.03(13) . . . . ?
C1C C18 C1F C14 -177.31(11) . . . . ?
C1C C18 C1F C1J 60.19(14) . . . . ?
C1D C13 C17 C1K 0.3(2) . . . . ?
C1D C19 C1N C1K -0.3(2) . . . . ?
C1E N1 C3 C2 -179.66(11) . . . . ?
C1E N1 C3 C1L 2.3(2) . . . . ?
C1E N1 C5 O5 -1.8(2) . . . . ?
C1E N1 C5 C10 178.52(10) . . . . ?
C1E C9 C1B C1P -177.78(13) . . . . ?
C1E C9 C1M C24 177.78(14) . . . . ?
C1F O2 C4 C11 174.73(12) . . . . ?
C1F O2 C4 C12 -4.95(14) . . . . ?
C1F C18 C1C O9 -67.28(16) . . . . ?
C1F C18 C1C N2 113.16(12) . . . . ?
C1G N2 C1C O9 -173.82(13) . . . . ?
C1G N2 C1C C18 5.75(14) . . . . ?
C1G N2 C22 C1D -68.74(17) . . . . ?
C1G C16 C18 O3 117.93(12) . . . . ?
C1G C16 C18 C1C 2.99(13) . . . . ?
C1G C16 C18 C1F -111.69(12) . . . . ?
C1G C16 C1R C1W -0.02(19) . . . . ?
C1G C1Z C23 C1W -0.5(2) . . . . ?
C1H C6 C8 C15 175.82(14) . . . . ?
C1I C12 C1J C1F -174.58(14) . . . . ?
C1J C12 C1I C1T 178.47(14) . . . . ?
C1M C9 C1B C1P 1.3(2) . . . . ?
C1M C9 C1E N1 144.97(14) . . . . ?
C1N C19 C1D C13 -0.2(2) . . . . ?
C1N C19 C1D C22 -179.41(14) . . . . ?
C1O C2 C3 N1 -176.49(11) . . . . ?
C1O C2 C3 C1L 1.68(19) . . . . ?
C1O C2 C10 O6 60.68(18) . . . . ?
C1O C2 C10 C5 175.34(13) . . . . ?
C1O C2 C10 C15 -70.09(17) . . . . ?
C1O C1V C1X C1L 0.5(2) . . . . ?
C1P C1Y C24 C1M 0.1(3) . . . . ?
C1R C16 C18 O3 -60.70(19) . . . . ?
C1R C16 C18 C1C -175.64(13) . . . . ?
C1R C16 C18 C1F 69.68(18) . . . . ?
C1R C16 C1G N2 178.98(12) . . . . ?
C1R C16 C1G C1Z 1.1(2) . . . . ?
C1R C1W C23 C1Z 1.5(2) . . . . ?
C1U O4 C7 O8 0.9(2) . . . . ?
C1U O4 C7 C15 -175.63(11) . . . . ?
C21 O7 C14 O10 -3.5(2) . . . . ?
C21 O7 C14 C1F 172.29(12) . . . . ?
C22 N2 C1C O9 1.4(2) . . . . ?
C22 N2 C1C C18 -179.03(11) . . . . ?
C22 N2 C1G C16 -178.97(11) . . . . ?
C22 N2 C1G C1Z -1.2(2) . . . . ?

_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 2.258
_oxdiff_exptl_absorpt_empirical_full_min 0.377
