# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_201201b
_database_code_depnum_ccdc_archive 'CCDC 2074763'
loop_
_audit_author_name
_audit_author_address
'cheng qiuhong'
;Shandong University
China
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-12-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6219)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H27 N3 O4'
_chemical_formula_sum            'C24 H27 N3 O4'
_chemical_formula_weight         421.48
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNO
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                   7.6347(2)
_cell_length_b                   9.3282(3)
_cell_length_c                   31.6494(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2254.01(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3659
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8560
_cell_measurement_theta_min      5.5510
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52238
_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            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            9877
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         5.591
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 178.00   1.00    0.69    --  106.49  23.00 128.00   84
  2  ω     35.00 105.00   1.00    0.69    --  106.49 -77.00  30.00   70
  3  ω     38.00  65.00   1.00    0.69    --  106.49 -57.00 -90.00   27
  4  ω   -120.00 -74.00   1.00    0.10    --  -48.45-125.00 -60.00   46
  5  ω   -113.00 -73.00   1.00    0.10    --  -48.45-125.00 -90.00   40
  6  ω   -159.00-107.00   1.00    0.69    --  -86.25-106.00 143.00   52
  7  ω    -43.00 -15.00   1.00    0.69    --  -86.25  38.00   0.00   28
  8  ω    -83.00  -7.00   1.00    0.10    --  -48.45 116.00 -30.00   76
  9  ω     55.00 140.00   1.00    0.69    --  106.49-166.00  94.00   85
 10  ω     83.00 111.00   1.00    0.69    --  106.49-125.00-150.00   28
 11  ω     37.00  79.00   1.00    0.69    --  106.49-125.00-150.00   42
 12  ω     37.00 106.00   1.00    0.69    --  106.49 -99.00-120.00   69
;
_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      0.0406098000
_diffrn_orient_matrix_UB_12      0.0424089000
_diffrn_orient_matrix_UB_13      -0.0459801000
_diffrn_orient_matrix_UB_21      0.0429961000
_diffrn_orient_matrix_UB_22      -0.1575605000
_diffrn_orient_matrix_UB_23      -0.0104090000
_diffrn_orient_matrix_UB_31      -0.1928979000
_diffrn_orient_matrix_UB_32      -0.0262391000
_diffrn_orient_matrix_UB_33      -0.0120062000
_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         0.709
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                3328
_reflns_number_total             3977
_reflns_odcompleteness_completeness 99.24
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1199 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.035
_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)+(0.0380P)²+0.0160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00K(H00K), C00N(H00N)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 N005(H005), C00C(H00C), C00F(H00F), C00I(H00I), C00J(H00J), C00M(H00M),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
2.d Idealised Me refined as rotating group:
 C00S(H00D,H00E,H00G), C00T(H00H,H00L,H00S), C00U(H00T,H00U,H00V), C00V(H00W,
 H00X,H00Y)
2.e Idealised tetrahedral OH refined as rotating group:
 O003(H003)
;
_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 0.9415(2) -0.0767(2) 0.27009(7) 0.0559(5) Uani 1 1 d . . . . .
O002 O 0.3567(2) 0.0564(2) 0.30093(7) 0.0600(6) Uani 1 1 d . . . . .
O003 O 0.2757(2) -0.1529(2) 0.27347(8) 0.0656(6) Uani 1 1 d . . . . .
H003 H 0.178769 -0.115078 0.273163 0.098 Uiso 1 1 calc R U . . .
O004 O 0.8365(3) 0.2033(2) 0.33960(7) 0.0605(6) Uani 1 1 d . . . . .
N005 N 0.6887(3) -0.0007(3) 0.29917(8) 0.0529(6) Uani 1 1 d . . . . .
H005 H 0.639878 0.070092 0.311982 0.064 Uiso 1 1 calc R U . . .
N006 N 0.8991(3) 1.2717(3) 0.56015(8) 0.0602(7) Uani 1 1 d . . . . .
C007 C 0.8568(3) 0.0135(3) 0.29033(8) 0.0439(6) Uani 1 1 d . . . . .
C008 C 0.9401(3) 0.1498(3) 0.30535(9) 0.0463(6) Uani 1 1 d . . . . .
H00A H 1.058958 0.131620 0.314764 0.056 Uiso 1 1 calc R U . . .
H00B H 0.943933 0.219461 0.282604 0.056 Uiso 1 1 calc R U . . .
C009 C 0.9261(3) 0.5937(3) 0.39933(9) 0.0445(6) Uani 1 1 d . . . . .
N00A N 1.0917(5) 0.9237(4) 0.37220(10) 0.0807(9) Uani 1 1 d . . . . .
C00B C 0.8768(3) 0.3323(3) 0.35752(9) 0.0467(6) Uani 1 1 d . . . . .
C00C C 0.9838(4) 0.4355(3) 0.33994(9) 0.0517(7) Uani 1 1 d . . . . .
H00C H 1.040263 0.418534 0.314382 0.062 Uiso 1 1 calc R U . . .
C00D C 0.3914(3) -0.0621(3) 0.28861(9) 0.0474(7) Uani 1 1 d . . . . .
C00E C 0.9475(3) 0.7346(3) 0.42023(9) 0.0461(6) Uani 1 1 d . . . . .
C00F C 1.0060(4) 0.5640(3) 0.36072(9) 0.0512(7) Uani 1 1 d . . . . .
H00F H 1.077090 0.633562 0.348512 0.061 Uiso 1 1 calc R U . . .
C00G C 0.9003(3) 1.1505(3) 0.53558(9) 0.0500(6) Uani 1 1 d . . . . .
C00H C 1.0275(4) 0.8417(3) 0.39418(9) 0.0523(7) Uani 1 1 d . . . . .
C00I C 0.8988(4) 0.7666(3) 0.46009(10) 0.0538(7) Uani 1 1 d . . . . .
H00I H 0.853177 0.689324 0.475053 0.065 Uiso 1 1 calc R U . . .
C00J C 0.8191(4) 0.4866(3) 0.41634(9) 0.0524(7) Uani 1 1 d . . . . .
H00J H 0.762141 0.502840 0.441872 0.063 Uiso 1 1 calc R U . . .
C00K C 0.5771(3) -0.1226(3) 0.28965(9) 0.0478(7) Uani 1 1 d . . . . .
H00K H 0.606992 -0.159592 0.261582 0.057 Uiso 1 1 calc R U . . .
C00L C 0.9044(4) 0.8994(3) 0.48394(9) 0.0515(7) Uani 1 1 d . . . . .
C00M C 0.7965(4) 0.3582(3) 0.39604(10) 0.0544(7) Uani 1 1 d . . . . .
H00M H 0.726736 0.287713 0.408236 0.065 Uiso 1 1 calc R U . . .
C00N C 0.6016(4) -0.2428(3) 0.32250(10) 0.0579(8) Uani 1 1 d . . . . .
H00N H 0.727832 -0.261192 0.324159 0.069 Uiso 1 1 calc R U . . .
C00O C 0.8468(4) 1.0171(4) 0.55100(10) 0.0622(8) Uani 1 1 d . . . . .
H00O H 0.808350 1.009511 0.578796 0.075 Uiso 1 1 calc R U . . .
C00P C 0.8497(4) 0.8973(4) 0.52597(10) 0.0610(8) Uani 1 1 d . . . . .
H00P H 0.813611 0.810555 0.537547 0.073 Uiso 1 1 calc R U . . .
C00Q C 0.9562(4) 1.1542(4) 0.49350(10) 0.0616(8) Uani 1 1 d . . . . .
H00Q H 0.993889 1.240656 0.482025 0.074 Uiso 1 1 calc R U . . .
C00R C 0.9567(5) 1.0340(3) 0.46885(10) 0.0641(9) Uani 1 1 d . . . . .
H00R H 0.993231 1.041840 0.440918 0.077 Uiso 1 1 calc R U . . .
C00S C 0.5450(5) -0.1959(5) 0.36611(11) 0.0795(11) Uani 1 1 d . . . . .
H00D H 0.608626 -0.111433 0.374098 0.119 Uiso 1 1 calc R U . . .
H00E H 0.568496 -0.271237 0.385987 0.119 Uiso 1 1 calc R U . . .
H00G H 0.421763 -0.175359 0.365937 0.119 Uiso 1 1 calc R U . . .
C00T C 0.9467(5) 1.4088(4) 0.54319(12) 0.0759(10) Uani 1 1 d . . . . .
H00H H 1.063877 1.404403 0.532253 0.114 Uiso 1 1 calc R U . . .
H00L H 0.940886 1.479826 0.565102 0.114 Uiso 1 1 calc R U . . .
H00S H 0.867329 1.433985 0.520875 0.114 Uiso 1 1 calc R U . . .
C00U C 0.8308(5) 1.2675(4) 0.60269(12) 0.0781(10) Uani 1 1 d . . . . .
H00T H 0.710438 1.237712 0.602039 0.117 Uiso 1 1 calc R U . . .
H00U H 0.838788 1.361190 0.615092 0.117 Uiso 1 1 calc R U . . .
H00V H 0.897683 1.200802 0.619212 0.117 Uiso 1 1 calc R U . . .
C00V C 0.5169(6) -0.3833(4) 0.31043(15) 0.0890(12) Uani 1 1 d . . . . .
H00W H 0.391986 -0.371572 0.309610 0.133 Uiso 1 1 calc R U . . .
H00X H 0.546666 -0.455167 0.330920 0.133 Uiso 1 1 calc R U . . .
H00Y H 0.558057 -0.412480 0.283091 0.133 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 C007 1.239(3) . ?
O002 C00D 1.201(3) . ?
O003 H003 0.8200 . ?
O003 C00D 1.314(3) . ?
O004 C008 1.432(3) . ?
O004 C00B 1.365(3) . ?
N005 H005 0.8600 . ?
N005 C007 1.320(4) . ?
N005 C00K 1.453(4) . ?
N006 C00G 1.372(4) . ?
N006 C00T 1.434(5) . ?
N006 C00U 1.444(5) . ?
C007 C008 1.499(4) . ?
C008 H00A 0.9700 . ?
C008 H00B 0.9700 . ?
C009 C00E 1.480(4) . ?
C009 C00F 1.394(4) . ?
C009 C00J 1.398(4) . ?
N00A C00H 1.144(4) . ?
C00B C00C 1.380(4) . ?
C00B C00M 1.385(4) . ?
C00C H00C 0.9300 . ?
C00C C00F 1.377(4) . ?
C00D C00K 1.527(4) . ?
C00E C00H 1.433(4) . ?
C00E C00I 1.349(4) . ?
C00F H00F 0.9300 . ?
C00G C00O 1.398(4) . ?
C00G C00Q 1.399(4) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.451(4) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.370(4) . ?
C00K H00K 0.9800 . ?
C00K C00N 1.541(5) . ?
C00L C00P 1.394(4) . ?
C00L C00R 1.402(4) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9800 . ?
C00N C00S 1.511(5) . ?
C00N C00V 1.511(5) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.370(5) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.366(5) . ?
C00R H00R 0.9300 . ?
C00S H00D 0.9600 . ?
C00S H00E 0.9600 . ?
C00S H00G 0.9600 . ?
C00T H00H 0.9600 . ?
C00T H00L 0.9600 . ?
C00T H00S 0.9600 . ?
C00U H00T 0.9600 . ?
C00U H00U 0.9600 . ?
C00U H00V 0.9600 . ?
C00V H00W 0.9600 . ?
C00V H00X 0.9600 . ?
C00V H00Y 0.9600 . ?

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
C00D O003 H003 109.5 . . ?
C00B O004 C008 119.8(2) . . ?
C007 N005 H005 116.4 . . ?
C007 N005 C00K 127.2(2) . . ?
C00K N005 H005 116.4 . . ?
C00G N006 C00T 121.4(3) . . ?
C00G N006 C00U 120.6(3) . . ?
C00T N006 C00U 117.7(3) . . ?
O001 C007 N005 123.3(3) . . ?
O001 C007 C008 121.2(2) . . ?
N005 C007 C008 115.5(2) . . ?
O004 C008 C007 107.5(2) . . ?
O004 C008 H00A 110.2 . . ?
O004 C008 H00B 110.2 . . ?
C007 C008 H00A 110.2 . . ?
C007 C008 H00B 110.2 . . ?
H00A C008 H00B 108.5 . . ?
C00F C009 C00E 121.3(2) . . ?
C00F C009 C00J 116.8(3) . . ?
C00J C009 C00E 121.8(2) . . ?
O004 C00B C00C 125.5(3) . . ?
O004 C00B C00M 114.8(2) . . ?
C00C C00B C00M 119.7(3) . . ?
C00B C00C H00C 120.4 . . ?
C00F C00C C00B 119.2(3) . . ?
C00F C00C H00C 120.4 . . ?
O002 C00D O003 124.3(2) . . ?
O002 C00D C00K 122.5(2) . . ?
O003 C00D C00K 113.2(2) . . ?
C00H C00E C009 114.2(2) . . ?
C00I C00E C009 125.7(3) . . ?
C00I C00E C00H 120.1(3) . . ?
C009 C00F H00F 118.7 . . ?
C00C C00F C009 122.5(3) . . ?
C00C C00F H00F 118.7 . . ?
N006 C00G C00O 122.2(3) . . ?
N006 C00G C00Q 121.4(3) . . ?
C00O C00G C00Q 116.3(3) . . ?
N00A C00H C00E 177.5(3) . . ?
C00E C00I H00I 114.1 . . ?
C00E C00I C00L 131.9(3) . . ?
C00L C00I H00I 114.1 . . ?
C009 C00J H00J 119.4 . . ?
C00M C00J C009 121.2(3) . . ?
C00M C00J H00J 119.4 . . ?
N005 C00K C00D 105.1(2) . . ?
N005 C00K H00K 109.1 . . ?
N005 C00K C00N 111.0(2) . . ?
C00D C00K H00K 109.1 . . ?
C00D C00K C00N 113.4(2) . . ?
C00N C00K H00K 109.1 . . ?
C00P C00L C00I 118.4(3) . . ?
C00P C00L C00R 115.0(3) . . ?
C00R C00L C00I 126.6(3) . . ?
C00B C00M H00M 119.7 . . ?
C00J C00M C00B 120.6(3) . . ?
C00J C00M H00M 119.7 . . ?
C00K C00N H00N 106.4 . . ?
C00S C00N C00K 111.8(3) . . ?
C00S C00N H00N 106.4 . . ?
C00V C00N C00K 114.1(3) . . ?
C00V C00N H00N 106.4 . . ?
C00V C00N C00S 111.1(3) . . ?
C00G C00O H00O 119.4 . . ?
C00P C00O C00G 121.3(3) . . ?
C00P C00O H00O 119.4 . . ?
C00L C00P H00P 118.5 . . ?
C00O C00P C00L 123.0(3) . . ?
C00O C00P H00P 118.5 . . ?
C00G C00Q H00Q 119.2 . . ?
C00R C00Q C00G 121.6(3) . . ?
C00R C00Q H00Q 119.2 . . ?
C00L C00R H00R 118.7 . . ?
C00Q C00R C00L 122.7(3) . . ?
C00Q C00R H00R 118.7 . . ?
C00N C00S H00D 109.5 . . ?
C00N C00S H00E 109.5 . . ?
C00N C00S H00G 109.5 . . ?
H00D C00S H00E 109.5 . . ?
H00D C00S H00G 109.5 . . ?
H00E C00S H00G 109.5 . . ?
N006 C00T H00H 109.5 . . ?
N006 C00T H00L 109.5 . . ?
N006 C00T H00S 109.5 . . ?
H00H C00T H00L 109.5 . . ?
H00H C00T H00S 109.5 . . ?
H00L C00T H00S 109.5 . . ?
N006 C00U H00T 109.5 . . ?
N006 C00U H00U 109.5 . . ?
N006 C00U H00V 109.5 . . ?
H00T C00U H00U 109.5 . . ?
H00T C00U H00V 109.5 . . ?
H00U C00U H00V 109.5 . . ?
C00N C00V H00W 109.5 . . ?
C00N C00V H00X 109.5 . . ?
C00N C00V H00Y 109.5 . . ?
H00W C00V H00X 109.5 . . ?
H00W C00V H00Y 109.5 . . ?
H00X C00V H00Y 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 C007 C008 O004 -158.7(3) . . . . ?
O002 C00D C00K N005 -11.5(4) . . . . ?
O002 C00D C00K C00N 109.9(3) . . . . ?
O003 C00D C00K N005 169.3(2) . . . . ?
O003 C00D C00K C00N -69.3(3) . . . . ?
O004 C00B C00C C00F 176.8(3) . . . . ?
O004 C00B C00M C00J -176.7(3) . . . . ?
N005 C007 C008 O004 23.0(3) . . . . ?
N005 C00K C00N C00S 63.9(3) . . . . ?
N005 C00K C00N C00V -169.0(3) . . . . ?
N006 C00G C00O C00P -179.7(3) . . . . ?
N006 C00G C00Q C00R -179.6(3) . . . . ?
C007 N005 C00K C00D -156.3(3) . . . . ?
C007 N005 C00K C00N 80.8(4) . . . . ?
C008 O004 C00B C00C 16.2(4) . . . . ?
C008 O004 C00B C00M -165.5(3) . . . . ?
C009 C00E C00I C00L -177.0(3) . . . . ?
C009 C00J C00M C00B -1.4(5) . . . . ?
C00B O004 C008 C007 -175.7(2) . . . . ?
C00B C00C C00F C009 0.9(4) . . . . ?
C00C C00B C00M C00J 1.6(4) . . . . ?
C00D C00K C00N C00S -54.1(3) . . . . ?
C00D C00K C00N C00V 73.0(3) . . . . ?
C00E C009 C00F C00C -177.9(3) . . . . ?
C00E C009 C00J C00M 178.1(3) . . . . ?
C00E C00I C00L C00P -177.5(3) . . . . ?
C00E C00I C00L C00R 4.0(5) . . . . ?
C00F C009 C00E C00H 10.8(4) . . . . ?
C00F C009 C00E C00I -169.3(3) . . . . ?
C00F C009 C00J C00M 0.9(4) . . . . ?
C00G C00O C00P C00L -0.4(5) . . . . ?
C00G C00Q C00R C00L -1.0(5) . . . . ?
C00H C00E C00I C00L 2.9(5) . . . . ?
C00I C00L C00P C00O -178.7(3) . . . . ?
C00I C00L C00R C00Q 179.3(3) . . . . ?
C00J C009 C00E C00H -166.3(3) . . . . ?
C00J C009 C00E C00I 13.6(4) . . . . ?
C00J C009 C00F C00C -0.6(4) . . . . ?
C00K N005 C007 O001 3.8(5) . . . . ?
C00K N005 C007 C008 -178.0(3) . . . . ?
C00M C00B C00C C00F -1.3(4) . . . . ?
C00O C00G C00Q C00R 0.5(5) . . . . ?
C00P C00L C00R C00Q 0.7(5) . . . . ?
C00Q C00G C00O C00P 0.1(5) . . . . ?
C00R C00L C00P C00O 0.0(5) . . . . ?
C00T N006 C00G C00O -177.1(3) . . . . ?
C00T N006 C00G C00Q 3.1(4) . . . . ?
C00U N006 C00G C00O -4.0(5) . . . . ?
C00U N006 C00G C00Q 176.1(3) . . . . ?

_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 1.724
_oxdiff_exptl_absorpt_empirical_full_min 0.542
####################################################################### 
# 
# 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_201117b
_database_code_depnum_ccdc_archive 'CCDC 2074765'
loop_
_audit_author_name
_audit_author_address
'cheng qiuhong'
;Shandong University
China
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C22 H23 N3 O4)'
_chemical_formula_sum            'C88 H92 N12 O16'
_chemical_formula_weight         1573.73
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNO
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.1765(2)
_cell_length_b                   12.5048(4)
_cell_length_c                   27.9555(7)
_cell_angle_alpha                93.211(2)
_cell_angle_beta                 90.877(2)
_cell_angle_gamma                96.017(3)
_cell_volume                     2143.41(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10376
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.1260
_cell_measurement_theta_min      3.5430
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34474
_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            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46778
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        66.361
_diffrn_reflns_theta_max         66.361
_diffrn_reflns_theta_min         3.167
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  52.00   1.00    1.00    --   50.00  80.00  78.69   26
  2  ω     55.00  82.00   1.00    1.00    --   50.00  80.00  78.69   27
  3  ω      0.00  67.00   1.00    0.12    --    1.09  40.00-147.00   67
  4  ω     34.00 106.00   1.00    1.00    --   85.65-125.00 -90.00   72
  5  ω     35.00 111.00   1.00    1.00    --   85.65-125.00   0.00   76
  6  ω     77.00 103.00   1.00    1.00    --   85.65 -99.00  30.00   26
  7  ω     59.00 108.00   1.00    1.00    --   85.65-125.00  60.00   49
  8  ω     14.00  39.00   1.00    1.00    --   85.65 -99.00  30.00   25
  9  ω     71.00 105.00   1.00    1.00    --   85.65-125.00 150.00   34
 10  ω     55.00  98.00   1.00    1.00    --   85.65 -77.00 120.00   43
 11  ω     14.00  39.00   1.00    1.00    --   85.65 -77.00 150.00   25
 12  ω     14.00  51.00   1.00    1.00    --   85.65 -77.00 120.00   37
 13  ω     72.00  98.00   1.00    1.00    --   85.65 -77.00 150.00   26
 14  ω    -36.00  48.00   1.00    0.12    --   34.00 -58.00 160.38   84
 15  ω    -48.00   1.00   1.00    0.12    --    1.09 -40.00  58.00   49
 16  ω     27.00  66.00   1.00    1.00    --   85.65 -57.00  60.00   39
 17  ω     14.00  40.00   1.00    1.00    --   85.65 -40.00  58.00   26
 18  ω     19.00  62.00   1.00    1.00    --   85.65 -57.00  30.00   43
 19  ω     13.00  42.00   1.00    1.00    --   85.65 -38.00 -30.00   29
 20  ω     18.00  66.00   1.00    1.00    --   85.65 -57.00 -90.00   48
 21  ω     14.00  66.00   1.00    1.00    --   85.65 -57.00-120.00   52
 22  ω     13.00  40.00   1.00    1.00    --   85.65 -38.00-120.00   27
 23  ω     30.00  64.00   1.00    1.00    --   54.00  79.00 -95.94   34
 24  ω     84.00 121.00   1.00    1.00    --   54.00  79.00 -95.94   37
 25  ω     68.00 118.00   1.00    1.00    --   54.00  78.00-141.39   50
 26  ω     31.00  57.00   1.00    1.00    --   54.00  78.00-141.39   26
 27  ω     39.00  65.00   1.00    1.00    --   62.00  77.00 -83.08   26
 28  ω     51.00  76.00   1.00    1.00    --   74.00  77.00 -91.82   25
 29  ω    106.00 146.00   1.00    1.00    --   74.00  77.00 -91.82   40
 30  ω     36.00  61.00   1.00    1.00    --   58.00  76.00  15.75   25
 31  ω     40.00  69.00   1.00    1.00    --   62.00  76.00  26.49   29
 32  ω     34.00  70.00   1.00    1.00    --   58.00  80.00 133.32   36
 33  ω     97.00 128.00   1.00    1.00    --   58.00  76.00  15.75   31
 34  ω    103.00 129.00   1.00    1.00    --   62.00  73.00-131.32   26
 35  ω    117.00 143.00   1.00    1.00    --   85.65  40.00-147.00   26
 36  ω     74.00 103.00   1.00    1.00    --   85.65  40.00-147.00   29
 37  ω     42.00  68.00   1.00    1.00    --   62.00  73.00-131.32   26
 38  ω     15.00  40.00   1.00    0.12    --   42.00  86.00 -47.45   25
 39  ω     17.00  42.00   1.00    1.00    --   46.00  90.00 -24.27   25
 40  ω     -8.00  19.00   1.00    0.12    --   26.00 100.00  77.51   27
 41  ω     15.00  41.00   1.00    0.12    --   42.00  87.00 115.27   26
 42  ω     17.00  42.00   1.00    1.00    --   46.00  90.00-162.42   25
 43  ω     -7.00  24.00   1.00    0.12    --   26.00  98.00 -95.79   31
 44  ω    -70.00 -38.00   1.00    0.12    --    1.09 162.00 -89.21   32
 45  ω    -38.00 -12.00   1.00    1.00    --  -83.47  40.00-147.00   26
 46  ω    -97.00 -13.00   1.00    1.00    --  -83.47  77.00  30.00   84
 47  ω    -70.00 -39.00   1.00    1.00    --  -62.00 -77.00 120.66   31
 48  ω    -68.00 -43.00   1.00    1.00    --  -66.00 -78.00  74.51   25
 49  ω   -124.00 -61.00   1.00    1.00    --  -83.47 -77.00 120.00   63
 50  ω   -151.00 -60.00   1.00    1.00    --  -83.47 -79.00  24.79   91
 51  ω    -64.00 -39.00   1.00    1.00    --  -62.00 -77.00 155.93   25
 52  ω   -124.00 -61.00   1.00    1.00    --  -83.47 -77.00  90.00   63
 53  ω   -151.00-125.00   1.00    1.00    --  -83.47 -77.00  90.00   26
 54  ω    -67.00 -42.00   1.00    1.00    --  -66.00 -79.00 -24.79   25
 55  ω    -73.00 -47.00   1.00    1.00    --  -70.00 -77.00 -49.69   26
 56  ω   -151.00-116.00   1.00    1.00    --  -78.00 -76.00-114.11   35
 57  ω   -153.00 -61.00   1.00    1.00    --  -83.47 -77.00-150.00   92
 58  ω    -92.00 -55.00   1.00    1.00    --  -78.00 -76.00-114.11   37
 59  ω    -81.00 -51.00   1.00    1.00    --  -74.00 -76.00 -59.34   30
 60  ω   -128.00-102.00   1.00    1.00    --  -74.00 -76.00 -59.34   26
 61  ω    -72.00 -43.00   1.00    1.00    --  -66.00 -76.00  30.66   29
 62  ω   -147.00 -62.00   1.00    1.00    --  -83.47 -75.00  68.28   85
 63  ω   -140.00 -89.00   1.00    1.00    --  -74.00 -76.00 158.30   51
 64  ω    -77.00 -51.00   1.00    1.00    --  -74.00 -76.00 158.30   26
 65  ω    -82.00 -56.00   1.00    1.00    --  -78.00 -74.00 142.83   26
 66  ω   -125.00 -62.00   1.00    1.00    --  -83.47 -73.00 135.83   63
 67  ω    -78.00 -53.00   1.00    1.00    --  -74.00 -73.00  58.76   25
 68  ω    -98.00 -62.00   1.00    1.00    --  -83.47 -73.00   6.28   36
 69  ω   -155.00-108.00   1.00    1.00    --  -83.47 -73.00   6.28   47
 70  ω   -142.00 -63.00   1.00    1.00    --  -83.47 -74.00 -85.92   79
 71  ω   -104.00 -52.00   1.00    1.00    --  -74.00 -74.00-147.40   52
 72  ω    -95.00 -52.00   1.00    1.00    --  -74.00 -74.00 -91.60   43
 73  ω    -74.00 -49.00   1.00    1.00    --  -70.00 -72.00  10.39   25
 74  ω   -140.00 -58.00   1.00    1.00    --  -78.00 -69.00 -39.94   82
 75  ω   -130.00-104.00   1.00    1.00    --  -83.47 -40.00  58.00   26
 76  ω    -98.00 -55.00   1.00    1.00    --  -74.00 -70.00  75.20   43
 77  ω    -94.00 -57.00   1.00    1.00    --  -78.00 -72.00 173.34   37
 78  ω   -145.00-112.00   1.00    1.00    --  -78.00 -72.00 173.34   33
;
_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      0.2189390000
_diffrn_orient_matrix_UB_12      -0.0274035000
_diffrn_orient_matrix_UB_13      -0.0204992000
_diffrn_orient_matrix_UB_21      -0.0375287000
_diffrn_orient_matrix_UB_22      -0.1129900000
_diffrn_orient_matrix_UB_23      0.0196305000
_diffrn_orient_matrix_UB_31      -0.1165746000
_diffrn_orient_matrix_UB_32      -0.0433613000
_diffrn_orient_matrix_UB_33      -0.0473521000
_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         0.909
_reflns_Friedel_fraction_full    0.881
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                9052
_reflns_number_total             13945
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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  (Sheldrick, 2015)'
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 3267 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.25(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         13945
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C16(H16), C1C(H1C), C1U(H1U)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C29(H29A,H29B), C2C(H2CA,H2CB), C2F(H2FA,H2FB)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N13(H13), N14(H14), N2(H2A), C5(H5), C11(H11), C13(H13A), C14(H14A),
 C17(H17), C19(H19), C38(H38), C33(H33), C1B(H1B), C1D(H1D), C1E(H1E), C1F(H1F),
  C42(H42), C1K(H1K), C1L(H1L), C1N(H1N), C1S(H1S), C1T(H1T), C1V(H1V),
 C1X(H1X), C1Z(H1Z), C25(H25), C2A(H2AA), C2B(H2B), C2E(H2E), C2G(H2G),
 C2H(H2H), C2M(H2M), C2N(H2N), C2O(H2O), C2P(H2P), C2R(H2R), C2U(H2U), C2X(H2X),
  C2Y(H2Y), C2Z(H2Z)
2.d Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC), C1Q(H1QA,H1QB,H1QC), C1W(H1WA,H1WB,H1WC), C21(H21A,H21B,
 H21C), C2(H2C,H2D,H2F), C2S(H2SA,H2SB,H2SC), C41(H41A,H41B,H41C), C40(H40A,
 H40B,H40C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C39(H39A,H39B,H39C),
 C37(H37A,H37B,H37C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O(H), O4(H4), O8(H8)
;
_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 0.9064(5) 0.1675(2) -0.18625(10) 0.0641(8) Uani 1 1 d . . . . .
O2 O 0.5779(6) -0.1972(3) -0.61502(11) 0.0814(11) Uani 1 1 d . . . . .
H2 H 0.507283 -0.231816 -0.636841 0.122 Uiso 1 1 calc R U . . .
O3 O 0.2027(5) -0.2458(2) -0.42778(11) 0.0668(9) Uani 1 1 d . . . . .
O12 O 0.4434(5) -0.0232(2) -0.17762(10) 0.0650(8) Uani 1 1 d . . . . .
O O 0.8288(6) 0.0454(3) -0.36307(12) 0.0774(10) Uani 1 1 d . . . . .
H H 0.770867 0.006344 -0.385217 0.116 Uiso 1 1 calc R U . . .
O4 O 0.0874(5) -0.7469(3) -1.10635(11) 0.0703(9) Uani 1 1 d . . . . .
H4 H 0.020117 -0.780696 -1.128834 0.105 Uiso 1 1 calc R U . . .
O5 O -0.0498(5) -0.4872(2) -0.67503(11) 0.0650(9) Uani 1 1 d . . . . .
O7 O 0.6664(5) -0.0581(2) -0.44032(10) 0.0636(8) Uani 1 1 d . . . . .
C1 C 0.7537(7) 0.0961(3) -0.19556(15) 0.0496(10) Uani 1 1 d . . . . .
O8 O 0.3429(6) -0.4697(3) -0.86330(12) 0.0809(10) Uani 1 1 d . . . . .
H8 H 0.294774 -0.519177 -0.882250 0.121 Uiso 1 1 calc R U . . .
O9 O 0.4190(5) -0.3055(2) -0.69127(11) 0.0668(9) Uani 1 1 d . . . . .
O10 O -0.2983(5) -0.7662(2) -0.91383(11) 0.0635(8) Uani 1 1 d . . . . .
O6 O 0.1735(5) -0.5933(3) -0.93762(11) 0.0686(9) Uani 1 1 d . . . . .
C3 C -0.3264(7) -0.3532(3) -0.34585(18) 0.0564(12) Uani 1 1 d . . . . .
N1 N 0.4840(6) -0.1854(3) -0.49010(12) 0.0540(9) Uani 1 1 d . . . . .
H1 H 0.379343 -0.236581 -0.492922 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5167(7) -0.1319(3) -0.44830(15) 0.0497(10) Uani 1 1 d . . . . .
N13 N 0.2364(5) -0.4353(3) -0.73920(12) 0.0573(10) Uani 1 1 d . . . . .
H13 H 0.131986 -0.486675 -0.741227 0.069 Uiso 1 1 calc R U . . .
N14 N 0.7194(5) 0.0478(3) -0.23860(12) 0.0538(9) Uani 1 1 d . . . . .
H14 H 0.609604 -0.000240 -0.242801 0.065 Uiso 1 1 calc R U . . .
N2 N -0.0218(5) -0.7267(3) -0.98134(12) 0.0552(9) Uani 1 1 d . . . . .
H2A H -0.133633 -0.774036 -0.982571 0.066 Uiso 1 1 calc R U . . .
C5 C 0.0118(8) -0.2376(4) -0.35234(17) 0.0609(12) Uani 1 1 d . . . . .
H5 H 0.115956 -0.185734 -0.338318 0.073 Uiso 1 1 calc R U . . .
C6 C -0.5610(7) -0.5836(3) -0.58594(17) 0.0539(11) Uani 1 1 d . . . . .
C7 C 0.6144(6) -0.1629(3) -0.53152(15) 0.0505(10) Uani 1 1 d . . . . .
H7 H 0.634580 -0.084807 -0.534677 0.061 Uiso 1 1 calc R U . . .
C8 C 0.0328(7) -0.2771(3) -0.39882(16) 0.0551(11) Uani 1 1 d . . . . .
C9 C -0.8104(7) -0.8329(3) -0.81989(16) 0.0516(11) Uani 1 1 d . . . . .
C10 C -0.1052(7) -0.1418(4) -0.10561(19) 0.0634(13) Uani 1 1 d . . . . .
O11 O 0.3121(5) -0.2702(3) -0.57065(12) 0.0819(11) Uani 1 1 d . . . . .
C34 C -1.4927(8) -0.8246(4) -0.5007(2) 0.0771(15) Uani 1 1 d . . . . .
C11 C -1.5057(8) -1.0444(4) -0.7906(2) 0.0718(14) Uani 1 1 d . . . . .
H11 H -1.480402 -1.072284 -0.821272 0.086 Uiso 1 1 calc R U . . .
C12 C 0.2709(7) -0.3797(4) -0.69771(15) 0.0513(10) Uani 1 1 d . . . . .
C35 C -1.7348(8) -1.0454(4) -0.7212(2) 0.0710(14) Uani 1 1 d . . . . .
C13 C -0.3929(7) -0.5078(4) -0.56900(17) 0.0599(12) Uani 1 1 d . . . . .
H13A H -0.397585 -0.478557 -0.537754 0.072 Uiso 1 1 calc R U . . .
C14 C -0.3748(7) -0.5936(4) -0.66103(17) 0.0652(13) Uani 1 1 d . . . . .
H14A H -0.367479 -0.624265 -0.691968 0.078 Uiso 1 1 calc R U . . .
C17 C -0.9195(8) -0.6875(4) -0.56946(19) 0.0644(13) Uani 1 1 d . . . . .
H17 H -0.917355 -0.712219 -0.601435 0.077 Uiso 1 1 calc R U . . .
O17 O 0.5540(5) -0.0287(3) -0.32174(12) 0.0799(10) Uani 1 1 d . . . . .
C15 C 0.2682(7) -0.0584(4) -0.15103(16) 0.0550(11) Uani 1 1 d . . . . .
C16 C 0.8563(6) 0.0712(3) -0.27937(15) 0.0493(10) Uani 1 1 d . . . . .
H16 H 0.884589 0.149419 -0.281236 0.059 Uiso 1 1 calc R U . . .
C32 C -1.2631(10) -0.6126(6) -0.2752(4) 0.104(2) Uani 1 1 d . . . . .
C18 C 0.2398(8) -0.4772(4) -0.82304(16) 0.0579(11) Uani 1 1 d . . . . .
C19 C -0.6410(7) -0.7529(3) -0.80750(17) 0.0588(12) Uani 1 1 d . . . . .
H19 H -0.643079 -0.714451 -0.778088 0.071 Uiso 1 1 calc R U . . .
C38 C -0.2194(7) -0.4745(3) -0.59686(16) 0.0578(12) Uani 1 1 d . . . . .
H38 H -0.108317 -0.424349 -0.584312 0.069 Uiso 1 1 calc R U . . .
C33 C -1.4481(8) -0.8502(4) -0.5477(2) 0.0770(15) Uani 1 1 d . . . . .
H33 H -1.543768 -0.899730 -0.565693 0.092 Uiso 1 1 calc R U . . .
C1B C -0.4712(7) -0.7294(4) -0.83764(16) 0.0578(12) Uani 1 1 d . . . . .
H1B H -0.361798 -0.674926 -0.828515 0.069 Uiso 1 1 calc R U . . .
C1C C 0.1169(6) -0.7183(3) -1.02308(14) 0.0505(10) Uani 1 1 d . . . . .
H1C H 0.162118 -0.642035 -1.027396 0.061 Uiso 1 1 calc R U . . .
C1D C -0.6220(8) -0.8674(4) -0.89400(17) 0.0668(13) Uani 1 1 d . . . . .
H1D H -0.614708 -0.907336 -0.922914 0.080 Uiso 1 1 calc R U . . .
C1E C -0.6861(8) -0.4602(4) -0.3346(2) 0.0759(15) Uani 1 1 d . . . . .
H1E H -0.678855 -0.479022 -0.367148 0.091 Uiso 1 1 calc R U . . .
C1F C -0.1666(8) -0.2763(4) -0.32693(17) 0.0623(12) Uani 1 1 d . . . . .
H1F H -0.179771 -0.249400 -0.295541 0.075 Uiso 1 1 calc R U . . .
C1G C 0.7283(7) 0.0245(4) -0.32345(16) 0.0543(11) Uani 1 1 d . . . . .
C42 C 0.2325(8) -0.0220(4) -0.10546(18) 0.0650(13) Uani 1 1 d . . . . .
H42 H 0.329973 0.030670 -0.089740 0.078 Uiso 1 1 calc R U . . .
O18 O 0.0682(6) -0.5309(3) -0.81827(12) 0.0851(11) Uani 1 1 d . . . . .
C1I C -0.0164(7) -0.7649(3) -1.06632(15) 0.0520(10) Uani 1 1 d . . . . .
C1J C -0.4609(7) -0.7854(3) -0.88100(16) 0.0542(11) Uani 1 1 d . . . . .
C1K C -1.2617(8) -0.8030(4) -0.5688(2) 0.0716(14) Uani 1 1 d . . . . .
H1K H -1.238356 -0.820785 -0.600917 0.086 Uiso 1 1 calc R U . . .
C1L C -0.9377(9) -0.4902(5) -0.2655(3) 0.0932(19) Uani 1 1 d . . . . .
H1L H -0.849231 -0.441282 -0.245596 0.112 Uiso 1 1 calc R U . . .
C1M C 0.8360(7) -0.2043(4) -0.52843(16) 0.0656(12) Uani 1 1 d . . . . .
H1MA H 0.911835 -0.173640 -0.499853 0.098 Uiso 1 1 calc R U . . .
H1MB H 0.918618 -0.184268 -0.555938 0.098 Uiso 1 1 calc R U . . .
H1MC H 0.817792 -0.281395 -0.527544 0.098 Uiso 1 1 calc R U . . .
C1N C -0.2972(8) -0.3919(4) -0.39286(18) 0.0656(13) Uani 1 1 d . . . . .
H1N H -0.400808 -0.443941 -0.406999 0.079 Uiso 1 1 calc R U . . .
C1O C -0.3049(8) -0.1838(4) -0.0801(2) 0.0751(15) Uani 1 1 d . . . . .
C1P C 0.4840(7) -0.2154(4) -0.57441(15) 0.0539(10) Uani 1 1 d . . . . .
C1Q C 1.0718(7) 0.0235(4) -0.27572(17) 0.0665(12) Uani 1 1 d . . . . .
H1QA H 1.045136 -0.053363 -0.274821 0.100 Uiso 1 1 calc R U . . .
H1QB H 1.148795 0.052436 -0.246985 0.100 Uiso 1 1 calc R U . . .
H1QC H 1.157818 0.041338 -0.303036 0.100 Uiso 1 1 calc R U . . .
C1R C -0.8787(8) -0.5095(4) -0.3125(2) 0.0756(15) Uani 1 1 d . . . . .
C1S C -0.1218(8) -0.3559(4) -0.41865(18) 0.0668(13) Uani 1 1 d . . . . .
H1S H -0.105754 -0.384392 -0.449689 0.080 Uiso 1 1 calc R U . . .
C1T C -0.7825(10) -0.3836(5) -0.1146(3) 0.102(2) Uani 1 1 d . . . . .
H1T H -0.736479 -0.390474 -0.146041 0.123 Uiso 1 1 calc R U . . .
C1U C 0.3637(7) -0.4150(4) -0.78158(15) 0.0559(11) Uani 1 1 d . . . . .
H1U H 0.371182 -0.338038 -0.787101 0.067 Uiso 1 1 calc R U . . .
C1V C 0.1207(7) -0.1371(4) -0.17391(18) 0.0658(13) Uani 1 1 d . . . . .
H1V H 0.146889 -0.162947 -0.204899 0.079 Uiso 1 1 calc R U . . .
C1W C 0.3181(7) -0.7760(4) -1.01682(16) 0.0700(12) Uani 1 1 d . . . . .
H1WA H 0.275569 -0.851114 -1.013031 0.105 Uiso 1 1 calc R U . . .
H1WB H 0.399402 -0.745476 -0.988902 0.105 Uiso 1 1 calc R U . . .
H1WC H 0.406902 -0.768170 -1.044542 0.105 Uiso 1 1 calc R U . . .
C1X C -1.3980(8) -0.9263(4) -0.72332(19) 0.0794(15) Uani 1 1 d . . . . .
H1X H -1.300550 -0.873361 -0.707815 0.095 Uiso 1 1 calc R U . . .
C1Y C -0.9934(7) -0.8571(4) -0.78711(16) 0.0582(12) Uani 1 1 d . . . . .
C1Z C -0.5471(8) -0.6256(4) -0.63305(18) 0.0679(13) Uani 1 1 d . . . . .
H1Z H -0.656998 -0.676300 -0.645646 0.081 Uiso 1 1 calc R U . . .
C20 C 0.0178(7) -0.6648(3) -0.94188(15) 0.0524(11) Uani 1 1 d . . . . .
C21 C 0.5950(7) -0.4456(4) -0.77641(18) 0.0762(14) Uani 1 1 d . . . . .
H21A H 0.590333 -0.521139 -0.771409 0.114 Uiso 1 1 calc R U . . .
H21B H 0.667232 -0.404953 -0.749525 0.114 Uiso 1 1 calc R U . . .
H21C H 0.673255 -0.429993 -0.805039 0.114 Uiso 1 1 calc R U . . .
C22 C -0.9753(8) -0.7975(4) -0.7419(2) 0.0768(14) Uani 1 1 d . . . . .
C23 C -0.2116(7) -0.5162(3) -0.64377(16) 0.0550(11) Uani 1 1 d . . . . .
C24 C -0.5143(7) -0.3921(4) -0.31747(19) 0.0621(12) Uani 1 1 d . . . . .
C25 C -1.0192(9) -0.5811(4) -0.3397(3) 0.0911(18) Uani 1 1 d . . . . .
H25 H -0.986063 -0.595228 -0.371619 0.109 Uiso 1 1 calc R U . . .
C26 C -1.1094(8) -0.7305(4) -0.5437(2) 0.0687(14) Uani 1 1 d . . . . .
C27 C 0.1196(7) -0.4070(4) -0.65806(16) 0.0565(11) Uani 1 1 d . . . . .
H27A H 0.199302 -0.433563 -0.631831 0.068 Uiso 1 1 calc R U . . .
H27B H 0.056940 -0.342906 -0.646212 0.068 Uiso 1 1 calc R U . . .
C28 C -1.0473(11) -0.4318(7) -0.0563(4) 0.121(3) Uani 1 1 d . . . . .
N3 N -1.9203(7) -1.0808(4) -0.69786(19) 0.0923(14) Uani 1 1 d . . . . .
C29 C 0.5927(7) 0.0620(3) -0.15787(16) 0.0554(11) Uani 1 1 d . . . . .
H29A H 0.668794 0.038409 -0.130403 0.067 Uiso 1 1 calc R U . . .
H29B H 0.515472 0.122426 -0.147253 0.067 Uiso 1 1 calc R U . . .
C2A C -1.6926(8) -1.0845(4) -0.7676(2) 0.0759(15) Uani 1 1 d . . . . .
H2AA H -1.789877 -1.137500 -0.783109 0.091 Uiso 1 1 calc R U . . .
C2B C -0.4591(8) -0.2568(4) -0.1005(2) 0.0795(16) Uani 1 1 d . . . . .
H2B H -0.434664 -0.275131 -0.132557 0.095 Uiso 1 1 calc R U . . .
C2C C -0.1352(7) -0.6802(4) -0.90137(15) 0.0553(11) Uani 1 1 d . . . . .
H2CA H -0.055552 -0.696163 -0.872917 0.066 Uiso 1 1 calc R U . . .
H2CB H -0.202395 -0.614538 -0.894356 0.066 Uiso 1 1 calc R U . . .
C2D C -0.7288(9) -0.5719(5) -0.5075(2) 0.0774(15) Uani 1 1 d . . . . .
C2E C -1.1656(7) -0.9304(4) -0.79760(18) 0.0632(13) Uani 1 1 d . . . . .
H2E H -1.163317 -0.965216 -0.827843 0.076 Uiso 1 1 calc R U . . .
C2F C 0.3609(7) -0.1622(4) -0.40915(16) 0.0579(11) Uani 1 1 d . . . . .
H2FA H 0.439372 -0.186726 -0.382245 0.069 Uiso 1 1 calc R U . . .
H2FB H 0.289935 -0.100014 -0.398067 0.069 Uiso 1 1 calc R U . . .
C2G C -0.0616(8) -0.1767(4) -0.15139(19) 0.0728(14) Uani 1 1 d . . . . .
H2G H -0.159130 -0.228689 -0.167486 0.087 Uiso 1 1 calc R U . . .
C2H C -1.5827(8) -0.9656(5) -0.7000(2) 0.0829(16) Uani 1 1 d . . . . .
H2H H -1.606439 -0.937933 -0.669173 0.099 Uiso 1 1 calc R U . . .
C2I C -1.3551(8) -0.9644(4) -0.76952(19) 0.0649(13) Uani 1 1 d . . . . .
C2 C -1.8305(9) -0.9452(5) -0.5044(3) 0.112(3) Uani 1 1 d . . . . .
H2C H -1.762478 -1.010120 -0.510133 0.169 Uiso 1 1 calc R U . . .
H2D H -1.872243 -0.918823 -0.534385 0.169 Uiso 1 1 calc R U . . .
H2F H -1.957394 -0.959834 -0.485418 0.169 Uiso 1 1 calc R U . . .
C2K C -0.7435(7) -0.6169(3) -0.55467(17) 0.0560(11) Uani 1 1 d . . . . .
N4 N -0.9545(8) -0.7483(5) -0.7058(2) 0.126(2) Uani 1 1 d . . . . .
C2M C -0.7339(10) -0.3029(6) -0.0370(3) 0.111(2) Uani 1 1 d . . . . .
H2M H -0.656872 -0.255903 -0.014359 0.133 Uiso 1 1 calc R U . . .
C2N C 0.0466(8) -0.0652(4) -0.08277(19) 0.0706(14) Uani 1 1 d . . . . .
H2N H 0.023432 -0.041865 -0.051266 0.085 Uiso 1 1 calc R U . . .
C2O C -0.7945(8) -0.8900(4) -0.86373(18) 0.0661(13) Uani 1 1 d . . . . .
H2O H -0.902859 -0.944935 -0.872959 0.079 Uiso 1 1 calc R U . . .
C2P C -0.9705(11) -0.4438(5) -0.1024(3) 0.118(3) Uani 1 1 d . . . . .
H2P H -1.045500 -0.492040 -0.124954 0.142 Uiso 1 1 calc R U . . .
N2Q N -0.4864(10) -0.3214(6) -0.2288(3) 0.140(3) Uani 1 1 d . . . . .
N1F N -0.7081(9) -0.5343(5) -0.4690(2) 0.122(2) Uani 1 1 d . . . . .
C2R C -1.1567(9) -0.7065(5) -0.4961(2) 0.0842(16) Uani 1 1 d . . . . .
H2R H -1.060008 -0.657987 -0.477836 0.101 Uiso 1 1 calc R U . . .
C2S C -2.0710(9) -1.1652(5) -0.7204(3) 0.099(2) Uani 1 1 d . . . . .
H2SA H -2.097879 -1.149414 -0.753062 0.148 Uiso 1 1 calc R U . . .
H2SB H -2.205441 -1.169691 -0.703500 0.148 Uiso 1 1 calc R U . . .
H2SC H -2.009996 -1.232607 -0.719714 0.148 Uiso 1 1 calc R U . . .
O16 O -0.1916(5) -0.8161(3) -1.06407(11) 0.0723(10) Uani 1 1 d . . . . .
C2U C -1.2072(10) -0.6335(5) -0.3225(4) 0.108(2) Uani 1 1 d . . . . .
H2U H -1.295775 -0.682350 -0.342375 0.130 Uiso 1 1 calc R U . . .
C2V C -0.6566(9) -0.3127(5) -0.0823(3) 0.0861(17) Uani 1 1 d . . . . .
N2W N -1.6802(7) -0.8655(4) -0.4792(2) 0.1005(16) Uani 1 1 d . . . . .
C2X C -1.1231(10) -0.5413(6) -0.2477(3) 0.110(2) Uani 1 1 d . . . . .
H2X H -1.155345 -0.527215 -0.215715 0.132 Uiso 1 1 calc R U . . .
C2Y C -0.9261(12) -0.3619(7) -0.0240(3) 0.120(3) Uani 1 1 d . . . . .
H2Y H -0.973451 -0.353799 0.007319 0.144 Uiso 1 1 calc R U . . .
C2Z C -1.3404(9) -0.7515(5) -0.4751(2) 0.0920(17) Uani 1 1 d . . . . .
H2Z H -1.364430 -0.733197 -0.443071 0.110 Uiso 1 1 calc R U . . .
C31 C -0.5040(9) -0.3540(5) -0.2690(3) 0.0894(18) Uani 1 1 d . . . . .
N42 N -1.4555(9) -0.6605(5) -0.2570(3) 0.146(3) Uani 1 1 d . . . . .
C41 C -1.6065(11) -0.7316(5) -0.2866(5) 0.177(5) Uani 1 1 d . . . . .
H41A H -1.656306 -0.693693 -0.312848 0.266 Uiso 1 1 calc R U . . .
H41B H -1.728574 -0.756813 -0.267872 0.266 Uiso 1 1 calc R U . . .
H41C H -1.535640 -0.791955 -0.298762 0.266 Uiso 1 1 calc R U . . .
C40 C -1.7203(11) -0.8400(6) -0.4290(3) 0.117(2) Uani 1 1 d . . . . .
H40A H -1.865216 -0.868926 -0.421526 0.175 Uiso 1 1 calc R U . . .
H40B H -1.705189 -0.763246 -0.422872 0.175 Uiso 1 1 calc R U . . .
H40C H -1.617093 -0.870994 -0.409400 0.175 Uiso 1 1 calc R U . . .
N38 N -1.2374(10) -0.4896(6) -0.0424(4) 0.159(3) Uani 1 1 d . . . . .
C36 C -1.9597(10) -1.0420(6) -0.6493(2) 0.115(2) Uani 1 1 d . . . . .
H36A H -1.857391 -1.068108 -0.627725 0.173 Uiso 1 1 calc R U . . .
H36B H -2.105103 -1.067597 -0.640691 0.173 Uiso 1 1 calc R U . . .
H36C H -1.942541 -0.964708 -0.647202 0.173 Uiso 1 1 calc R U . . .
C43 C -1.5079(14) -0.6437(8) -0.2082(5) 0.179(5) Uani 1 1 d . . . . .
H43A H -1.384923 -0.654469 -0.188355 0.269 Uiso 1 1 calc R U . . .
H43B H -1.629740 -0.693726 -0.200799 0.269 Uiso 1 1 calc R U . . .
H43C H -1.544714 -0.571420 -0.202488 0.269 Uiso 1 1 calc R U . . .
C39 C -1.3206(12) -0.4731(8) 0.0044(4) 0.189(6) Uani 1 1 d . . . . .
H39A H -1.360580 -0.401107 0.008554 0.283 Uiso 1 1 calc R U . . .
H39B H -1.210917 -0.483558 0.027917 0.283 Uiso 1 1 calc R U . . .
H39C H -1.446351 -0.523652 0.008337 0.283 Uiso 1 1 calc R U . . .
C30 C -0.3239(11) -0.1416(7) -0.0327(3) 0.116(2) Uani 1 1 d . . . . .
N10 N -0.3324(15) -0.1066(9) 0.0057(3) 0.223(5) Uani 1 1 d . . . . .
C37 C -1.3802(14) -0.5514(7) -0.0787(5) 0.181(5) Uani 1 1 d . . . . .
H37A H -1.505028 -0.586038 -0.063576 0.272 Uiso 1 1 calc R U . . .
H37B H -1.302276 -0.604897 -0.094790 0.272 Uiso 1 1 calc R U . . .
H37C H -1.426959 -0.503702 -0.101614 0.272 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 1.243(5) . ?
O2 H2 0.8200 . ?
O2 C1P 1.303(5) . ?
O3 C8 1.373(5) . ?
O3 C2F 1.424(5) . ?
O12 C15 1.371(5) . ?
O12 C29 1.415(5) . ?
O H 0.8200 . ?
O C1G 1.304(5) . ?
O4 H4 0.8200 . ?
O4 C1I 1.317(5) . ?
O5 C23 1.371(5) . ?
O5 C27 1.428(5) . ?
O7 C4 1.244(5) . ?
C1 N14 1.319(5) . ?
C1 C29 1.508(5) . ?
O8 H8 0.8200 . ?
O8 C18 1.305(5) . ?
O9 C12 1.236(5) . ?
O10 C1J 1.382(5) . ?
O10 C2C 1.419(5) . ?
O6 C20 1.242(5) . ?
C3 C1F 1.380(6) . ?
C3 C1N 1.396(6) . ?
C3 C24 1.472(6) . ?
N1 H1 0.8600 . ?
N1 C4 1.315(5) . ?
N1 C7 1.445(5) . ?
C4 C2F 1.506(6) . ?
N13 H13 0.8600 . ?
N13 C12 1.321(5) . ?
N13 C1U 1.451(5) . ?
N14 H14 0.8600 . ?
N14 C16 1.454(5) . ?
N2 H2A 0.8600 . ?
N2 C1C 1.460(5) . ?
N2 C20 1.317(5) . ?
C5 H5 0.9300 . ?
C5 C8 1.377(6) . ?
C5 C1F 1.380(6) . ?
C6 C13 1.389(6) . ?
C6 C1Z 1.398(6) . ?
C6 C2K 1.477(6) . ?
C7 H7 0.9800 . ?
C7 C1M 1.516(6) . ?
C7 C1P 1.513(6) . ?
C8 C1S 1.384(6) . ?
C9 C19 1.395(6) . ?
C9 C1Y 1.483(6) . ?
C9 C2O 1.393(6) . ?
C10 C1O 1.497(6) . ?
C10 C2G 1.369(7) . ?
C10 C2N 1.389(7) . ?
O11 C1P 1.212(5) . ?
C34 C33 1.375(8) . ?
C34 N2W 1.377(6) . ?
C34 C2Z 1.398(8) . ?
C11 H11 0.9300 . ?
C11 C2A 1.391(7) . ?
C11 C2I 1.391(7) . ?
C12 C27 1.492(6) . ?
C35 N3 1.372(6) . ?
C35 C2A 1.398(8) . ?
C35 C2H 1.396(7) . ?
C13 H13A 0.9300 . ?
C13 C38 1.377(6) . ?
C14 H14A 0.9300 . ?
C14 C1Z 1.369(6) . ?
C14 C23 1.384(6) . ?
C17 H17 0.9300 . ?
C17 C26 1.456(6) . ?
C17 C2K 1.370(6) . ?
O17 C1G 1.208(5) . ?
C15 C42 1.358(6) . ?
C15 C1V 1.390(6) . ?
C16 H16 0.9800 . ?
C16 C1G 1.509(6) . ?
C16 C1Q 1.519(6) . ?
C32 C2U 1.390(10) . ?
C32 C2X 1.368(10) . ?
C32 N42 1.390(8) . ?
C18 O18 1.207(5) . ?
C18 C1U 1.510(6) . ?
C19 H19 0.9300 . ?
C19 C1B 1.373(6) . ?
C38 H38 0.9300 . ?
C38 C23 1.387(6) . ?
C33 H33 0.9300 . ?
C33 C1K 1.392(7) . ?
C1B H1B 0.9300 . ?
C1B C1J 1.371(6) . ?
C1C H1C 0.9800 . ?
C1C C1I 1.506(6) . ?
C1C C1W 1.514(6) . ?
C1D H1D 0.9300 . ?
C1D C1J 1.381(6) . ?
C1D C2O 1.387(6) . ?
C1E H1E 0.9300 . ?
C1E C1R 1.445(7) . ?
C1E C24 1.353(7) . ?
C1F H1F 0.9300 . ?
C42 H42 0.9300 . ?
C42 C2N 1.394(6) . ?
C1I O16 1.202(5) . ?
C1K H1K 0.9300 . ?
C1K C26 1.388(7) . ?
C1L H1L 0.9300 . ?
C1L C1R 1.384(8) . ?
C1L C2X 1.367(7) . ?
C1M H1MA 0.9600 . ?
C1M H1MB 0.9600 . ?
C1M H1MC 0.9600 . ?
C1N H1N 0.9300 . ?
C1N C1S 1.362(6) . ?
C1O C2B 1.346(8) . ?
C1O C30 1.410(10) . ?
C1Q H1QA 0.9600 . ?
C1Q H1QB 0.9600 . ?
C1Q H1QC 0.9600 . ?
C1R C25 1.369(8) . ?
C1S H1S 0.9300 . ?
C1T H1T 0.9300 . ?
C1T C2P 1.374(8) . ?
C1T C2V 1.397(9) . ?
C1U H1U 0.9800 . ?
C1U C21 1.524(6) . ?
C1V H1V 0.9300 . ?
C1V C2G 1.360(6) . ?
C1W H1WA 0.9600 . ?
C1W H1WB 0.9600 . ?
C1W H1WC 0.9600 . ?
C1X H1X 0.9300 . ?
C1X C2H 1.381(6) . ?
C1X C2I 1.390(7) . ?
C1Y C22 1.428(8) . ?
C1Y C2E 1.347(6) . ?
C1Z H1Z 0.9300 . ?
C20 C2C 1.494(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N4 1.151(7) . ?
C24 C31 1.408(9) . ?
C25 H25 0.9300 . ?
C25 C2U 1.379(8) . ?
C26 C2R 1.391(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C2P 1.387(11) . ?
C28 C2Y 1.377(11) . ?
C28 N38 1.385(8) . ?
N3 C2S 1.442(8) . ?
N3 C36 1.449(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C2A H2AA 0.9300 . ?
C2B H2B 0.9300 . ?
C2B C2V 1.455(7) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C2D C2K 1.403(8) . ?
C2D N1F 1.150(7) . ?
C2E H2E 0.9300 . ?
C2E C2I 1.459(6) . ?
C2F H2FA 0.9700 . ?
C2F H2FB 0.9700 . ?
C2G H2G 0.9300 . ?
C2H H2H 0.9300 . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C2 H2F 0.9600 . ?
C2 N2W 1.435(8) . ?
C2M H2M 0.9300 . ?
C2M C2V 1.362(9) . ?
C2M C2Y 1.395(9) . ?
C2N H2N 0.9300 . ?
C2O H2O 0.9300 . ?
C2P H2P 0.9300 . ?
N2Q C31 1.174(8) . ?
C2R H2R 0.9300 . ?
C2R C2Z 1.368(7) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C2U H2U 0.9300 . ?
N2W C40 1.451(8) . ?
C2X H2X 0.9300 . ?
C2Y H2Y 0.9300 . ?
C2Z H2Z 0.9300 . ?
N42 C41 1.437(12) . ?
N42 C43 1.416(13) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N38 C39 1.425(13) . ?
N38 C37 1.466(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C30 N10 1.139(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
C1P O2 H2 109.5 . . ?
C8 O3 C2F 117.3(3) . . ?
C15 O12 C29 118.5(3) . . ?
C1G O H 109.5 . . ?
C1I O4 H4 109.5 . . ?
C23 O5 C27 117.2(3) . . ?
O1 C1 N14 122.6(4) . . ?
O1 C1 C29 121.0(4) . . ?
N14 C1 C29 116.3(4) . . ?
C18 O8 H8 109.5 . . ?
C1J O10 C2C 116.4(3) . . ?
C1F C3 C1N 116.1(4) . . ?
C1F C3 C24 121.4(4) . . ?
C1N C3 C24 122.6(4) . . ?
C4 N1 H1 118.2 . . ?
C4 N1 C7 123.6(4) . . ?
C7 N1 H1 118.2 . . ?
O7 C4 N1 123.1(4) . . ?
O7 C4 C2F 119.7(4) . . ?
N1 C4 C2F 117.2(4) . . ?
C12 N13 H13 118.0 . . ?
C12 N13 C1U 124.1(4) . . ?
C1U N13 H13 118.0 . . ?
C1 N14 H14 118.1 . . ?
C1 N14 C16 123.9(3) . . ?
C16 N14 H14 118.1 . . ?
C1C N2 H2A 118.7 . . ?
C20 N2 H2A 118.7 . . ?
C20 N2 C1C 122.6(4) . . ?
C8 C5 H5 120.6 . . ?
C8 C5 C1F 118.9(4) . . ?
C1F C5 H5 120.6 . . ?
C13 C6 C1Z 116.9(4) . . ?
C13 C6 C2K 120.3(4) . . ?
C1Z C6 C2K 122.7(4) . . ?
N1 C7 H7 108.9 . . ?
N1 C7 C1M 112.8(3) . . ?
N1 C7 C1P 106.2(3) . . ?
C1M C7 H7 108.9 . . ?
C1P C7 H7 108.9 . . ?
C1P C7 C1M 110.9(3) . . ?
O3 C8 C5 124.6(4) . . ?
O3 C8 C1S 115.8(4) . . ?
C5 C8 C1S 119.6(4) . . ?
C19 C9 C1Y 121.2(4) . . ?
C2O C9 C19 116.5(4) . . ?
C2O C9 C1Y 122.4(4) . . ?
C2G C10 C1O 122.7(5) . . ?
C2G C10 C2N 117.1(4) . . ?
C2N C10 C1O 120.2(5) . . ?
C33 C34 N2W 122.7(6) . . ?
C33 C34 C2Z 116.9(5) . . ?
N2W C34 C2Z 120.3(6) . . ?
C2A C11 H11 118.6 . . ?
C2A C11 C2I 122.7(6) . . ?
C2I C11 H11 118.6 . . ?
O9 C12 N13 122.5(4) . . ?
O9 C12 C27 119.8(4) . . ?
N13 C12 C27 117.7(4) . . ?
N3 C35 C2A 121.9(5) . . ?
N3 C35 C2H 121.1(5) . . ?
C2H C35 C2A 117.0(4) . . ?
C6 C13 H13A 118.9 . . ?
C38 C13 C6 122.3(4) . . ?
C38 C13 H13A 118.9 . . ?
C1Z C14 H14A 119.6 . . ?
C1Z C14 C23 120.7(4) . . ?
C23 C14 H14A 119.6 . . ?
C26 C17 H17 114.5 . . ?
C2K C17 H17 114.5 . . ?
C2K C17 C26 131.1(5) . . ?
O12 C15 C1V 115.3(4) . . ?
C42 C15 O12 124.8(4) . . ?
C42 C15 C1V 119.9(4) . . ?
N14 C16 H16 109.2 . . ?
N14 C16 C1G 106.6(3) . . ?
N14 C16 C1Q 112.1(3) . . ?
C1G C16 H16 109.2 . . ?
C1G C16 C1Q 110.7(3) . . ?
C1Q C16 H16 109.2 . . ?
C2U C32 N42 121.2(8) . . ?
C2X C32 C2U 117.2(6) . . ?
C2X C32 N42 121.7(9) . . ?
O8 C18 C1U 112.6(4) . . ?
O18 C18 O8 124.7(4) . . ?
O18 C18 C1U 122.6(4) . . ?
C9 C19 H19 119.2 . . ?
C1B C19 C9 121.7(4) . . ?
C1B C19 H19 119.2 . . ?
C13 C38 H38 120.2 . . ?
C13 C38 C23 119.6(4) . . ?
C23 C38 H38 120.2 . . ?
C34 C33 H33 119.5 . . ?
C34 C33 C1K 120.9(5) . . ?
C1K C33 H33 119.5 . . ?
C19 C1B H1B 119.6 . . ?
C1J C1B C19 120.8(4) . . ?
C1J C1B H1B 119.6 . . ?
N2 C1C H1C 108.8 . . ?
N2 C1C C1I 107.9(3) . . ?
N2 C1C C1W 111.4(3) . . ?
C1I C1C H1C 108.8 . . ?
C1I C1C C1W 111.0(3) . . ?
C1W C1C H1C 108.8 . . ?
C1J C1D H1D 120.2 . . ?
C1J C1D C2O 119.7(4) . . ?
C2O C1D H1D 120.2 . . ?
C1R C1E H1E 113.5 . . ?
C24 C1E H1E 113.5 . . ?
C24 C1E C1R 132.9(6) . . ?
C3 C1F H1F 118.4 . . ?
C5 C1F C3 123.2(4) . . ?
C5 C1F H1F 118.4 . . ?
O C1G C16 112.8(4) . . ?
O17 C1G O 124.1(4) . . ?
O17 C1G C16 123.1(4) . . ?
C15 C42 H42 120.7 . . ?
C15 C42 C2N 118.5(5) . . ?
C2N C42 H42 120.7 . . ?
O4 C1I C1C 111.5(3) . . ?
O16 C1I O4 124.7(4) . . ?
O16 C1I C1C 123.7(4) . . ?
C1B C1J O10 124.8(4) . . ?
C1B C1J C1D 119.3(4) . . ?
C1D C1J O10 115.9(4) . . ?
C33 C1K H1K 118.7 . . ?
C26 C1K C33 122.6(5) . . ?
C26 C1K H1K 118.7 . . ?
C1R C1L H1L 119.3 . . ?
C2X C1L H1L 119.3 . . ?
C2X C1L C1R 121.5(7) . . ?
C7 C1M H1MA 109.5 . . ?
C7 C1M H1MB 109.5 . . ?
C7 C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C3 C1N H1N 119.0 . . ?
C1S C1N C3 122.0(4) . . ?
C1S C1N H1N 119.0 . . ?
C2B C1O C10 122.9(5) . . ?
C2B C1O C30 121.2(5) . . ?
C30 C1O C10 115.9(5) . . ?
O2 C1P C7 113.1(4) . . ?
O11 C1P O2 124.2(4) . . ?
O11 C1P C7 122.6(4) . . ?
C16 C1Q H1QA 109.5 . . ?
C16 C1Q H1QB 109.5 . . ?
C16 C1Q H1QC 109.5 . . ?
H1QA C1Q H1QB 109.5 . . ?
H1QA C1Q H1QC 109.5 . . ?
H1QB C1Q H1QC 109.5 . . ?
C1L C1R C1E 125.7(6) . . ?
C25 C1R C1E 118.6(6) . . ?
C25 C1R C1L 115.7(5) . . ?
C8 C1S H1S 119.9 . . ?
C1N C1S C8 120.2(4) . . ?
C1N C1S H1S 119.9 . . ?
C2P C1T H1T 118.2 . . ?
C2P C1T C2V 123.5(7) . . ?
C2V C1T H1T 118.2 . . ?
N13 C1U C18 106.5(3) . . ?
N13 C1U H1U 108.5 . . ?
N13 C1U C21 112.5(4) . . ?
C18 C1U H1U 108.5 . . ?
C18 C1U C21 112.2(4) . . ?
C21 C1U H1U 108.5 . . ?
C15 C1V H1V 119.7 . . ?
C2G C1V C15 120.6(5) . . ?
C2G C1V H1V 119.7 . . ?
C1C C1W H1WA 109.5 . . ?
C1C C1W H1WB 109.5 . . ?
C1C C1W H1WC 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
C2H C1X H1X 119.4 . . ?
C2H C1X C2I 121.3(5) . . ?
C2I C1X H1X 119.4 . . ?
C22 C1Y C9 115.2(4) . . ?
C2E C1Y C9 124.1(4) . . ?
C2E C1Y C22 120.7(4) . . ?
C6 C1Z H1Z 119.3 . . ?
C14 C1Z C6 121.4(4) . . ?
C14 C1Z H1Z 119.3 . . ?
O6 C20 N2 122.6(4) . . ?
O6 C20 C2C 119.3(4) . . ?
N2 C20 C2C 118.0(4) . . ?
C1U C21 H21A 109.5 . . ?
C1U C21 H21B 109.5 . . ?
C1U C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C1Y 178.0(6) . . ?
O5 C23 C14 116.3(4) . . ?
O5 C23 C38 124.6(4) . . ?
C14 C23 C38 119.1(4) . . ?
C1E C24 C3 124.8(5) . . ?
C1E C24 C31 120.3(5) . . ?
C31 C24 C3 114.8(4) . . ?
C1R C25 H25 118.1 . . ?
C1R C25 C2U 123.8(7) . . ?
C2U C25 H25 118.1 . . ?
C1K C26 C17 117.6(5) . . ?
C1K C26 C2R 115.6(5) . . ?
C2R C26 C17 126.8(5) . . ?
O5 C27 C12 109.8(3) . . ?
O5 C27 H27A 109.7 . . ?
O5 C27 H27B 109.7 . . ?
C12 C27 H27A 109.7 . . ?
C12 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C2Y C28 C2P 117.9(6) . . ?
C2Y C28 N38 120.4(10) . . ?
N38 C28 C2P 121.7(10) . . ?
C35 N3 C2S 119.5(5) . . ?
C35 N3 C36 121.5(5) . . ?
C2S N3 C36 118.8(4) . . ?
O12 C29 C1 108.9(3) . . ?
O12 C29 H29A 109.9 . . ?
O12 C29 H29B 109.9 . . ?
C1 C29 H29A 109.9 . . ?
C1 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C11 C2A C35 120.2(5) . . ?
C11 C2A H2AA 119.9 . . ?
C35 C2A H2AA 119.9 . . ?
C1O C2B H2B 113.8 . . ?
C1O C2B C2V 132.4(6) . . ?
C2V C2B H2B 113.8 . . ?
O10 C2C C20 109.7(3) . . ?
O10 C2C H2CA 109.7 . . ?
O10 C2C H2CB 109.7 . . ?
C20 C2C H2CA 109.7 . . ?
C20 C2C H2CB 109.7 . . ?
H2CA C2C H2CB 108.2 . . ?
N1F C2D C2K 177.3(6) . . ?
C1Y C2E H2E 114.6 . . ?
C1Y C2E C2I 130.9(5) . . ?
C2I C2E H2E 114.6 . . ?
O3 C2F C4 108.6(3) . . ?
O3 C2F H2FA 110.0 . . ?
O3 C2F H2FB 110.0 . . ?
C4 C2F H2FA 110.0 . . ?
C4 C2F H2FB 110.0 . . ?
H2FA C2F H2FB 108.4 . . ?
C10 C2G H2G 119.2 . . ?
C1V C2G C10 121.6(5) . . ?
C1V C2G H2G 119.2 . . ?
C35 C2H H2H 118.9 . . ?
C1X C2H C35 122.2(5) . . ?
C1X C2H H2H 118.9 . . ?
C11 C2I C2E 116.9(5) . . ?
C1X C2I C11 116.6(4) . . ?
C1X C2I C2E 126.4(5) . . ?
H2C C2 H2D 109.5 . . ?
H2C C2 H2F 109.5 . . ?
H2D C2 H2F 109.5 . . ?
N2W C2 H2C 109.5 . . ?
N2W C2 H2D 109.5 . . ?
N2W C2 H2F 109.5 . . ?
C17 C2K C6 123.7(4) . . ?
C17 C2K C2D 120.2(4) . . ?
C2D C2K C6 116.1(4) . . ?
C2V C2M H2M 119.2 . . ?
C2V C2M C2Y 121.5(8) . . ?
C2Y C2M H2M 119.2 . . ?
C10 C2N C42 122.3(5) . . ?
C10 C2N H2N 118.9 . . ?
C42 C2N H2N 118.9 . . ?
C9 C2O H2O 119.0 . . ?
C1D C2O C9 122.0(4) . . ?
C1D C2O H2O 119.0 . . ?
C1T C2P C28 119.4(8) . . ?
C1T C2P H2P 120.3 . . ?
C28 C2P H2P 120.3 . . ?
C26 C2R H2R 118.8 . . ?
C2Z C2R C26 122.4(6) . . ?
C2Z C2R H2R 118.8 . . ?
N3 C2S H2SA 109.5 . . ?
N3 C2S H2SB 109.5 . . ?
N3 C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C32 C2U H2U 120.3 . . ?
C25 C2U C32 119.5(7) . . ?
C25 C2U H2U 120.3 . . ?
C1T C2V C2B 116.8(6) . . ?
C2M C2V C1T 116.1(6) . . ?
C2M C2V C2B 127.2(7) . . ?
C34 N2W C2 120.4(6) . . ?
C34 N2W C40 121.7(6) . . ?
C2 N2W C40 117.5(5) . . ?
C32 C2X H2X 118.8 . . ?
C1L C2X C32 122.4(8) . . ?
C1L C2X H2X 118.8 . . ?
C28 C2Y C2M 121.6(8) . . ?
C28 C2Y H2Y 119.2 . . ?
C2M C2Y H2Y 119.2 . . ?
C34 C2Z H2Z 119.2 . . ?
C2R C2Z C34 121.6(6) . . ?
C2R C2Z H2Z 119.2 . . ?
N2Q C31 C24 177.3(6) . . ?
C32 N42 C41 121.5(9) . . ?
C32 N42 C43 121.3(8) . . ?
C43 N42 C41 117.1(7) . . ?
N42 C41 H41A 109.5 . . ?
N42 C41 H41B 109.5 . . ?
N42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2W C40 H40A 109.5 . . ?
N2W C40 H40B 109.5 . . ?
N2W C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C28 N38 C39 121.3(10) . . ?
C28 N38 C37 119.5(10) . . ?
C39 N38 C37 118.0(7) . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N42 C43 H43A 109.5 . . ?
N42 C43 H43B 109.5 . . ?
N42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N38 C39 H39A 109.5 . . ?
N38 C39 H39B 109.5 . . ?
N38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N10 C30 C1O 177.8(8) . . ?
N38 C37 H37A 109.5 . . ?
N38 C37 H37B 109.5 . . ?
N38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
O1 C1 N14 C16 1.0(7) . . . . ?
O1 C1 C29 O12 -177.5(4) . . . . ?
O3 C8 C1S C1N -179.6(4) . . . . ?
O12 C15 C42 C2N 179.9(4) . . . . ?
O12 C15 C1V C2G -178.7(4) . . . . ?
O7 C4 C2F O3 178.2(4) . . . . ?
C1 N14 C16 C1G -164.0(4) . . . . ?
C1 N14 C16 C1Q 74.7(5) . . . . ?
O8 C18 C1U N13 -177.0(4) . . . . ?
O8 C18 C1U C21 -53.5(6) . . . . ?
O9 C12 C27 O5 174.2(4) . . . . ?
O6 C20 C2C O10 -179.5(4) . . . . ?
C3 C1N C1S C8 -1.2(7) . . . . ?
N1 C4 C2F O3 -0.8(5) . . . . ?
N1 C7 C1P O2 176.9(4) . . . . ?
N1 C7 C1P O11 -4.4(6) . . . . ?
C4 N1 C7 C1M 75.7(5) . . . . ?
C4 N1 C7 C1P -162.6(4) . . . . ?
N13 C12 C27 O5 -4.1(5) . . . . ?
N14 C1 C29 O12 4.1(5) . . . . ?
N14 C16 C1G O 176.3(4) . . . . ?
N14 C16 C1G O17 -5.3(6) . . . . ?
N2 C1C C1I O4 171.2(3) . . . . ?
N2 C1C C1I O16 -11.7(6) . . . . ?
N2 C20 C2C O10 2.0(6) . . . . ?
C5 C8 C1S C1N 2.0(7) . . . . ?
C6 C13 C38 C23 0.9(7) . . . . ?
C7 N1 C4 O7 -1.5(7) . . . . ?
C7 N1 C4 C2F 177.6(4) . . . . ?
C8 O3 C2F C4 -173.6(4) . . . . ?
C8 C5 C1F C3 -0.1(7) . . . . ?
C9 C19 C1B C1J -0.9(7) . . . . ?
C9 C1Y C2E C2I 179.1(4) . . . . ?
C10 C1O C2B C2V 176.1(5) . . . . ?
C34 C33 C1K C26 1.6(8) . . . . ?
C12 N13 C1U C18 -167.0(4) . . . . ?
C12 N13 C1U C21 69.7(5) . . . . ?
C13 C6 C1Z C14 0.2(7) . . . . ?
C13 C6 C2K C17 177.0(4) . . . . ?
C13 C6 C2K C2D -3.0(6) . . . . ?
C13 C38 C23 O5 178.5(4) . . . . ?
C13 C38 C23 C14 -2.4(7) . . . . ?
C17 C26 C2R C2Z -179.9(5) . . . . ?
C15 O12 C29 C1 -172.9(3) . . . . ?
C15 C42 C2N C10 -1.7(7) . . . . ?
C15 C1V C2G C10 -0.8(8) . . . . ?
C19 C9 C1Y C22 -3.5(6) . . . . ?
C19 C9 C1Y C2E 177.5(4) . . . . ?
C19 C9 C2O C1D -1.2(7) . . . . ?
C19 C1B C1J O10 179.0(4) . . . . ?
C19 C1B C1J C1D -1.1(7) . . . . ?
C33 C34 N2W C2 5.4(8) . . . . ?
C33 C34 N2W C40 177.9(5) . . . . ?
C33 C34 C2Z C2R 0.9(8) . . . . ?
C33 C1K C26 C17 179.2(4) . . . . ?
C33 C1K C26 C2R -1.0(7) . . . . ?
C1C N2 C20 O6 1.4(7) . . . . ?
C1C N2 C20 C2C 179.9(4) . . . . ?
C1E C1R C25 C2U 179.7(5) . . . . ?
C1F C3 C1N C1S -0.2(7) . . . . ?
C1F C3 C24 C1E 174.2(5) . . . . ?
C1F C3 C24 C31 -6.6(7) . . . . ?
C1F C5 C8 O3 -179.6(4) . . . . ?
C1F C5 C8 C1S -1.4(7) . . . . ?
C42 C15 C1V C2G 1.2(7) . . . . ?
O18 C18 C1U N13 0.3(6) . . . . ?
O18 C18 C1U C21 123.8(5) . . . . ?
C1J O10 C2C C20 -175.7(4) . . . . ?
C1J C1D C2O C9 -0.7(7) . . . . ?
C1K C26 C2R C2Z 0.4(8) . . . . ?
C1L C1R C25 C2U -1.0(8) . . . . ?
C1M C7 C1P O2 -60.3(5) . . . . ?
C1M C7 C1P O11 118.5(5) . . . . ?
C1N C3 C1F C5 0.8(7) . . . . ?
C1N C3 C24 C1E -6.6(7) . . . . ?
C1N C3 C24 C31 172.6(5) . . . . ?
C1O C10 C2G C1V 179.8(5) . . . . ?
C1O C10 C2N C42 -178.5(5) . . . . ?
C1O C2B C2V C1T 179.1(6) . . . . ?
C1O C2B C2V C2M -0.4(10) . . . . ?
C1Q C16 C1G O -61.6(5) . . . . ?
C1Q C16 C1G O17 116.8(5) . . . . ?
C1R C1E C24 C3 177.6(4) . . . . ?
C1R C1E C24 C31 -1.5(9) . . . . ?
C1R C1L C2X C32 -1.4(10) . . . . ?
C1R C25 C2U C32 1.1(9) . . . . ?
C1U N13 C12 O9 -1.0(7) . . . . ?
C1U N13 C12 C27 177.3(4) . . . . ?
C1V C15 C42 C2N 0.0(7) . . . . ?
C1W C1C C1I O4 -66.4(5) . . . . ?
C1W C1C C1I O16 110.6(5) . . . . ?
C1Y C9 C19 C1B -179.7(4) . . . . ?
C1Y C9 C2O C1D -179.5(4) . . . . ?
C1Y C2E C2I C11 -179.1(5) . . . . ?
C1Y C2E C2I C1X -0.6(9) . . . . ?
C1Z C6 C13 C38 0.2(7) . . . . ?
C1Z C6 C2K C17 -3.3(7) . . . . ?
C1Z C6 C2K C2D 176.7(5) . . . . ?
C1Z C14 C23 O5 -178.0(4) . . . . ?
C1Z C14 C23 C38 2.8(7) . . . . ?
C20 N2 C1C C1I -157.5(4) . . . . ?
C20 N2 C1C C1W 80.4(5) . . . . ?
C22 C1Y C2E C2I 0.0(8) . . . . ?
C23 O5 C27 C12 -175.7(4) . . . . ?
C23 C14 C1Z C6 -1.7(7) . . . . ?
C24 C3 C1F C5 -179.9(4) . . . . ?
C24 C3 C1N C1S -179.4(4) . . . . ?
C24 C1E C1R C1L 4.5(9) . . . . ?
C24 C1E C1R C25 -176.3(5) . . . . ?
C26 C17 C2K C6 178.7(4) . . . . ?
C26 C17 C2K C2D -1.3(8) . . . . ?
C26 C2R C2Z C34 -0.3(9) . . . . ?
C27 O5 C23 C14 179.6(4) . . . . ?
C27 O5 C23 C38 -1.2(6) . . . . ?
N3 C35 C2A C11 178.2(4) . . . . ?
N3 C35 C2H C1X -178.0(5) . . . . ?
C29 O12 C15 C42 -4.1(6) . . . . ?
C29 O12 C15 C1V 175.8(4) . . . . ?
C29 C1 N14 C16 179.4(4) . . . . ?
C2A C11 C2I C1X 1.0(7) . . . . ?
C2A C11 C2I C2E 179.6(4) . . . . ?
C2A C35 N3 C2S 3.7(7) . . . . ?
C2A C35 N3 C36 178.2(5) . . . . ?
C2A C35 C2H C1X -0.1(8) . . . . ?
C2C O10 C1J C1B -1.7(6) . . . . ?
C2C O10 C1J C1D 178.4(4) . . . . ?
C2F O3 C8 C5 -3.8(6) . . . . ?
C2F O3 C8 C1S 177.9(4) . . . . ?
C2G C10 C1O C2B -1.7(8) . . . . ?
C2G C10 C1O C30 178.6(6) . . . . ?
C2G C10 C2N C42 2.1(7) . . . . ?
C2H C35 N3 C2S -178.5(5) . . . . ?
C2H C35 N3 C36 -4.0(8) . . . . ?
C2H C35 C2A C11 0.3(7) . . . . ?
C2H C1X C2I C11 -0.8(7) . . . . ?
C2H C1X C2I C2E -179.3(5) . . . . ?
C2I C11 C2A C35 -0.7(8) . . . . ?
C2I C1X C2H C35 0.3(8) . . . . ?
C2K C6 C13 C38 179.9(4) . . . . ?
C2K C6 C1Z C14 -179.5(4) . . . . ?
C2K C17 C26 C1K -179.2(5) . . . . ?
C2K C17 C26 C2R 1.1(8) . . . . ?
C2N C10 C1O C2B 179.0(5) . . . . ?
C2N C10 C1O C30 -0.7(8) . . . . ?
C2N C10 C2G C1V -0.9(7) . . . . ?
C2O C9 C19 C1B 2.0(6) . . . . ?
C2O C9 C1Y C22 174.8(4) . . . . ?
C2O C9 C1Y C2E -4.3(7) . . . . ?
C2O C1D C1J O10 -178.2(4) . . . . ?
C2O C1D C1J C1B 1.8(7) . . . . ?
C2P C1T C2V C2B 178.6(5) . . . . ?
C2P C1T C2V C2M -1.9(9) . . . . ?
C2P C28 C2Y C2M 1.2(10) . . . . ?
C2P C28 N38 C39 -177.0(7) . . . . ?
C2P C28 N38 C37 -10.2(10) . . . . ?
C2U C32 C2X C1L 1.4(10) . . . . ?
C2U C32 N42 C41 -1.3(10) . . . . ?
C2U C32 N42 C43 176.8(7) . . . . ?
C2V C1T C2P C28 2.6(10) . . . . ?
C2V C2M C2Y C28 -0.6(10) . . . . ?
N2W C34 C33 C1K 176.8(5) . . . . ?
N2W C34 C2Z C2R -177.5(5) . . . . ?
C2X C32 C2U C25 -1.2(9) . . . . ?
C2X C32 N42 C41 177.3(6) . . . . ?
C2X C32 N42 C43 -4.6(10) . . . . ?
C2X C1L C1R C1E -179.7(5) . . . . ?
C2X C1L C1R C25 1.1(8) . . . . ?
C2Y C28 C2P C1T -2.1(10) . . . . ?
C2Y C28 N38 C39 4.4(11) . . . . ?
C2Y C28 N38 C37 171.1(7) . . . . ?
C2Y C2M C2V C1T 0.9(9) . . . . ?
C2Y C2M C2V C2B -179.6(6) . . . . ?
C2Z C34 C33 C1K -1.5(8) . . . . ?
C2Z C34 N2W C2 -176.3(5) . . . . ?
C2Z C34 N2W C40 -3.8(8) . . . . ?
N42 C32 C2U C25 177.4(5) . . . . ?
N42 C32 C2X C1L -177.3(6) . . . . ?
N38 C28 C2P C1T 179.2(6) . . . . ?
N38 C28 C2Y C2M 179.9(6) . . . . ?
C30 C1O C2B C2V -4.3(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.292 -0.194 0.098 156.3 26.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.101
_oxdiff_exptl_absorpt_empirical_full_min 0.439
####################################################################### 
# 
# 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_201103d
_database_code_depnum_ccdc_archive 'CCDC 2074764'
loop_
_audit_author_name
_audit_author_address
'cheng qiuhong'
;Shandong University
China
;
_audit_update_record             
;
2021-04-01 deposited with the CCDC.	2021-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 N3 O4'
_chemical_formula_sum            'C28 H27 N3 O4'
_chemical_formula_weight         469.52
_chemical_absolute_configuration syn
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.61799(16)
_cell_length_b                   7.60365(12)
_cell_length_c                   17.3325(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.0681(19)
_cell_angle_gamma                90
_cell_volume                     1218.03(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16517
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9850
_cell_measurement_theta_min      2.6390
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35429
_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            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36137
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        66.957
_diffrn_reflns_theta_max         66.957
_diffrn_reflns_theta_min         2.653
_diffrn_ambient_temperature      293(2)
_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 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00 -22.00   1.00    0.60    --  -46.00 -80.00 105.69   26
  2  ω    -76.00 -44.00   1.00    0.60    --  -62.00 -65.00  66.75   32
  3  ω    -75.00 -49.00   1.00    0.60    --  -66.00 -63.00  90.01   26
  4  ω    -76.00 -51.00   1.00    1.60    --  -74.00 -78.00  28.80   25
  5  ω    -75.00 -49.00   1.00    0.60    --  -66.00 -65.00 -18.48   26
  6  ω    -80.00 -48.00   1.00    0.60    --  -66.00 -65.00 -66.82   32
  7  ω    -69.00 -39.00   1.00    0.60    --  -62.00 -77.00-111.89   30
  8  ω    -62.00 -36.00   1.00    0.60    --  -48.45 -19.00 -60.00   26
  9  ω    -84.00 -46.00   1.00    0.60    --  -62.00 -65.00-102.65   38
 10  ω    -75.00 -49.00   1.00    0.60    --  -66.00 -62.00-157.43   26
 11  ω    -75.00 -49.00   1.00    0.60    --  -66.00 -62.00-177.27   26
 12  ω    -81.00 -55.00   1.00    1.60    --  -78.00 -76.00-170.89   26
 13  ω    -98.00 -63.00   1.00    1.60    --  -86.00 -76.00-167.16   35
 14  ω    -90.00 -62.00   1.00    1.60    --  -86.25 -80.00-102.26   28
 15  ω    -83.00 -57.00   1.00    1.60    --  -74.00 -62.00 -74.07   26
 16  ω    -87.00 -61.00   1.00    1.60    --  -78.00 -63.00 -19.54   26
 17  ω    -88.00 -62.00   1.00    1.60    --  -86.25 -80.00 -42.18   26
 18  ω    -87.00 -62.00   1.00    1.60    --  -86.25 -79.00 -16.78   25
 19  ω    -89.00 -63.00   1.00    1.60    --  -86.25 -77.00  30.00   26
 20  ω    -86.00 -54.00   1.00    1.60    --  -70.00 -63.00  60.15   32
 21  ω    -98.00 -48.00   1.00    0.60    --  -66.00 -65.00  32.19   50
 22  ω    -91.00 -59.00   1.00    1.60    --  -82.00 -79.00  67.86   32
 23  ω    -90.00 -64.00   1.00    1.60    --  -86.25 -77.00  90.00   26
 24  ω    -91.00 -60.00   1.00    1.60    --  -82.00 -75.00 152.63   31
 25  ω    -76.00 -51.00   1.00    1.60    --  -74.00 -77.00 155.55   25
 26  ω    -80.00 -54.00   1.00    1.60    --  -70.00 -60.00 173.73   26
 27  ω    -95.00 -63.00   1.00    1.60    --  -86.00 -76.00 129.43   32
 28  ω   -100.00 -63.00   1.00    1.60    --  -86.00 -76.00 163.47   37
 29  ω   -105.00 -68.00   1.00    1.60    --  -86.25 -68.00 102.51   37
 30  ω    -89.00 -63.00   1.00    1.60    --  -86.25 -77.00  60.00   26
 31  ω    -93.00 -67.00   1.00    1.60    --  -86.25 -70.00  39.16   26
 32  ω    -98.00 -63.00   1.00    1.60    --  -86.25 -77.00   0.00   35
 33  ω    -90.00 -64.00   1.00    1.60    --  -86.25 -77.00 -30.00   26
 34  ω   -108.00 -67.00   1.00    1.60    --  -86.25 -68.00   7.02   41
 35  ω    -95.00 -70.00   1.00    1.60    --  -86.25 -60.00  76.11   25
 36  ω   -119.00 -94.00   1.00    0.60    --  -48.45-130.00 110.00   25
 37  ω   -115.00 -90.00   1.00    1.60    --  -86.25-130.00 110.00   25
 38  ω   -144.00-118.00   1.00    1.60    --  -86.25 -68.00 102.51   26
 39  ω   -140.00-114.00   1.00    1.60    --  -86.25 -77.00  60.00   26
 40  ω   -154.00-128.00   1.00    1.60    --  -86.25 -77.00  30.00   26
 41  ω   -157.00-132.00   1.00    1.60    --  -86.25 -68.00   7.02   25
 42  ω   -143.00-116.00   1.00    1.60    --  -86.25 -79.00 -16.78   27
 43  ω   -146.00 -64.00   1.00    1.60    --  -86.25 -77.00 -60.00   82
 44  ω   -116.00 -91.00   1.00    0.60    --  -48.45-140.00 -63.00   25
 45  ω   -110.00 -85.00   1.00    1.60    --  -86.25-140.00 -63.00   25
 46  ω   -138.00-113.00   1.00    0.60    --  -66.00 -62.00-177.27   25
 47  ω   -114.00 -38.00   1.00    0.60    --  -48.45 -19.00-180.00   76
 48  ω   -104.00 -64.00   1.00    1.60    --  -86.25 -77.00-150.00   40
 49  ω   -117.00 -91.00   1.00    0.60    --  -48.45 -19.00 -60.00   26
 50  ω   -121.00 -67.00   1.00    1.60    --  -86.25 -67.00 -91.34   54
 51  ω   -109.00 -63.00   1.00    1.60    --  -86.25 -77.00 -90.00   46
 52  ω   -112.00 -65.00   1.00    1.60    --  -86.25 -76.00-126.74   47
 53  ω   -112.00 -86.00   1.00    1.60    --  -86.25 -50.00-132.13   26
 54  ω   -144.00-118.00   1.00    1.60    --  -86.25 -77.00 -30.00   26
 55  ω   -159.00 -97.00   1.00    1.60    --  -86.25 -80.00 -42.18   62
 56  ω   -148.00-123.00   1.00    1.60    --  -86.25 -76.00-126.74   25
 57  ω   -151.00-115.00   1.00    1.60    --  -86.25 -77.00-150.00   36
 58  ω   -158.00-114.00   1.00    1.60    --  -86.25 -50.00-132.13   44
 59  ω   -155.00-117.00   1.00    1.60    --  -86.25 -70.00  39.16   38
 60  ω   -156.00-109.00   1.00    1.60    --  -86.25 -60.00  76.11   47
 61  ω   -150.00-109.00   1.00    1.60    --  -86.00 -76.00 163.47   41
 62  ω   -159.00-109.00   1.00    1.60    --  -86.00 -76.00 129.43   50
 63  ω    -43.00 -13.00   1.00    1.60    --  -86.25  38.00 150.00   30
 64  ω    -90.00 -57.00   1.00    1.60    --  -86.25 140.00  -3.00   33
 65  ω    -98.00 -64.00   1.00    0.60    --  -48.45 140.00  -3.00   34
 66  ω    -59.00 -29.00   1.00    0.60    --  -48.45 140.00  -3.00   30
 67  ω    -21.00   7.00   1.00    0.60    --   14.00 103.00  46.30   28
 68  ω    -21.00  11.00   1.00    0.60    --   14.00 102.00 -19.59   32
 69  ω     17.00  42.00   1.00    0.60    --   46.00  90.00  -9.39   25
 70  ω     31.00  57.00   1.00    0.60    --   54.00  77.00 -11.20   26
 71  ω     26.00  52.00   1.00    0.60    --   50.00  79.00  33.10   26
 72  ω     59.00  84.00   1.00    0.60    --   50.00  79.00  33.10   25
 73  ω     87.00 126.00   1.00    0.60    --   54.00  79.00  69.41   39
 74  ω     93.00 119.00   1.00    0.60    --   50.00  79.00 140.44   26
 75  ω     88.00 113.00   1.00    0.60    --   54.00  73.00 174.78   25
 76  ω     83.00 169.00   1.00    1.60    --   98.00  66.00 161.54   86
 77  ω    135.00 166.00   1.00    1.60    --  106.49  38.00 120.00   31
 78  ω    104.00 129.00   1.00    1.60    --  106.49  38.00 120.00   25
 79  ω     96.00 176.00   1.00    1.60    --  106.49  77.00  60.00   80
 80  ω    105.00 130.00   1.00    1.60    --  106.49 140.00  -3.00   25
 81  ω     85.00 112.00   1.00    0.60    --   50.00  79.00 -93.29   27
 82  ω     87.00 112.00   1.00    0.60    --   54.00  75.00 -41.84   25
 83  ω     92.00 118.00   1.00    0.60    --   54.00  77.00 -11.20   26
 84  ω     95.00 178.00   1.00    1.60    --  106.49  57.00 -30.00   83
 85  ω    103.00 156.00   1.00    1.60    --  106.49  38.00  30.00   53
 86  ω     99.00 154.00   1.00    1.60    --  106.49  57.00-150.00   55
 87  ω     92.00 177.00   1.00    1.60    --  106.49 130.00-177.00   85
 88  ω     97.00 156.00   1.00    1.60    --  106.49 125.00-150.00   59
 89  ω     92.00 178.00   1.00    1.60    --  106.49  57.00 -60.00   86
 90  ω     86.00 171.00   1.00    1.60    --  106.49  77.00 120.00   85
 91  ω     78.00 105.00   1.00    1.60    --  106.49 -77.00 150.00   27
 92  ω     74.00 107.00   1.00    1.60    --  106.49-108.00 174.53   33
 93  ω     52.00  77.00   1.00    1.60    --  106.49-130.00 110.00   25
 94  ω     49.00 105.00   1.00    1.60    --  106.49 -99.00  90.00   56
 95  ω     59.00  84.00   1.00    0.60    --   48.45-130.00 110.00   25
 96  ω     46.00  75.00   1.00    1.60    --  106.49 -77.00 150.00   29
 97  ω     34.00  59.00   1.00    1.60    --  106.49 -57.00  90.00   25
 98  ω     38.00  84.00   1.00    1.60    --  106.49 -77.00 120.00   46
 99  ω     35.00  70.00   1.00    1.60    --  106.49-108.00 174.53   35
100  ω     42.00  68.00   1.00    1.60    --  106.49 -77.00   0.00   26
101  ω     75.00 103.00   1.00    1.60    --  106.49 -99.00 -30.00   28
102  ω     97.00 123.00   1.00    1.60    --  106.49-140.00 -63.00   26
103  ω     80.00 105.00   1.00    1.60    --  106.49 -77.00 -30.00   25
104  ω     63.00  91.00   1.00    1.60    --  106.49-140.00 -63.00   28
105  ω     34.00  69.00   1.00    1.60    --  106.49 -99.00 -30.00   35
106  ω     45.00 107.00   1.00    1.60    --  106.49-109.00 -26.39   62
107  ω     62.00  87.00   1.00    0.60    --   48.45-140.00 -63.00   25
108  ω     34.00  61.00   1.00    1.60    --  106.49 -57.00-180.00   27
109  ω     45.00 101.00   1.00    1.60    --  106.49-125.00 -60.00   56
110  ω     34.00  75.00   1.00    1.60    --  106.49 -77.00 -30.00   41
111  ω     41.00  66.00   1.00    1.60    --  106.49 -57.00   0.00   25
112  ω     32.00  57.00   1.00    0.60    --   54.00  75.00 121.16   25
113  ω     28.00  54.00   1.00    0.60    --   50.00  79.00 140.44   26
114  ω     34.00  60.00   1.00    0.60    --   54.00  73.00 174.78   26
115  ω     30.00  64.00   1.00    0.60    --   54.00  79.00  69.41   34
116  ω     37.00  62.00   1.00    0.60    --   58.00  73.00  19.10   25
117  ω     32.00  58.00   1.00    0.60    --   54.00  75.00 -41.84   26
118  ω     27.00  59.00   1.00    0.60    --   50.00  79.00 -93.29   32
119  ω     34.00  60.00   1.00    0.60    --   54.00  71.00-106.60   26
120  ω     35.00  60.00   1.00    0.60    --   54.00  71.00-150.76   25
121  ω     17.00  42.00   1.00    0.60    --   46.00  90.00-150.37   25
122  ω     -2.00  24.00   1.00    0.60    --   30.00  98.00-136.33   26
123  ω    -88.00 -20.00   1.00    0.60    --  -48.45 130.00-177.00   68
124  ω    -80.00 -51.00   1.00    1.60    --  -86.25 130.00-177.00   29
;
_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      -0.0490561000
_diffrn_orient_matrix_UB_12      0.0133570000
_diffrn_orient_matrix_UB_13      0.0772200000
_diffrn_orient_matrix_UB_21      -0.1592704000
_diffrn_orient_matrix_UB_22      0.0015719000
_diffrn_orient_matrix_UB_23      -0.0506972000
_diffrn_orient_matrix_UB_31      -0.0044612000
_diffrn_orient_matrix_UB_32      -0.2021292000
_diffrn_orient_matrix_UB_33      0.0046642000
_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         0.810
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                3970
_reflns_number_total             4272
_reflns_odcompleteness_completeness 99.92
_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    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1657 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4272
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.046
_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)+(0.0632P)²+0.0638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0980
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 N9(H9), C16(H16), C18(H18), C4(H4), C22(H22), C2(H2), C3(H3), C6(H6), C7(H7),
 C8(H8), C11(H11), C13(H13), C14(H14), C17(H17), C20(H20)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.10281(16) 1.1864(2) 0.07531(11) 0.0497(4) Uani 1 1 d . . . . .
H1 H -0.071074 1.287120 0.081072 0.075 Uiso 1 1 calc R U . . .
O3 O 0.12952(16) 1.1163(2) 0.12648(12) 0.0545(5) Uani 1 1 d . . . . .
O4 O -0.01987(17) 0.5238(2) 0.07534(11) 0.0519(4) Uani 1 1 d . . . . .
O7 O 0.31900(16) 0.6265(2) 0.20658(11) 0.0526(4) Uani 1 1 d . . . . .
N9 N 0.08246(19) 0.7786(3) 0.12842(12) 0.0430(5) Uani 1 1 d . . . . .
H9 H 0.161470 0.828666 0.154896 0.052 Uiso 1 1 calc R U . . .
C15 C 0.0038(2) 1.0744(3) 0.10314(13) 0.0386(5) Uani 1 1 d . . . . .
C10 C -0.0470(2) 0.8861(3) 0.10395(14) 0.0377(5) Uani 1 1 d . . . . .
H10 H -0.102042 0.852647 0.049450 0.045 Uiso 1 1 calc R U . . .
C5 C -0.3031(2) 0.8847(3) 0.12408(14) 0.0402(5) Uani 1 1 d . . . . .
C9 C 0.0870(2) 0.6092(3) 0.11274(14) 0.0413(5) Uani 1 1 d . . . . .
N10 N 1.5786(2) 0.5696(4) 0.60320(13) 0.0607(6) Uani 1 1 d . . . . .
C12 C 0.4642(2) 0.5925(3) 0.23633(15) 0.0447(5) Uani 1 1 d . . . . .
C19 C -0.1432(2) 0.8600(4) 0.16120(15) 0.0462(5) Uani 1 1 d . . . . .
H19A H -0.127188 0.742108 0.183321 0.055 Uiso 1 1 calc R U . . .
H19B H -0.111759 0.941892 0.205516 0.055 Uiso 1 1 calc R U . . .
C16 C -0.3851(3) 0.9945(4) 0.15838(15) 0.0481(6) Uani 1 1 d . . . . .
H16 H -0.339747 1.061133 0.203278 0.058 Uiso 1 1 calc R U . . .
C18 C -0.5337(3) 1.0055(4) 0.12634(16) 0.0543(7) Uani 1 1 d . . . . .
H18 H -0.586928 1.079165 0.150263 0.065 Uiso 1 1 calc R U . . .
C4 C -0.3752(3) 0.7891(4) 0.05701(17) 0.0540(6) Uani 1 1 d . . . . .
H4 H -0.322609 0.715653 0.032640 0.065 Uiso 1 1 calc R U . . .
C22 C 0.5432(3) 0.4857(4) 0.20002(16) 0.0513(6) Uani 1 1 d . . . . .
H22 H 0.498842 0.429001 0.151949 0.062 Uiso 1 1 calc R U . . .
C1 C 0.7598(2) 0.5478(3) 0.30757(15) 0.0456(5) Uani 1 1 d . . . . .
C26 C 0.2354(2) 0.5256(3) 0.14107(17) 0.0503(6) Uani 1 1 d . . . . .
H26A H 0.227115 0.405356 0.157906 0.060 Uiso 1 1 calc R U . . .
H26B H 0.281464 0.524407 0.097850 0.060 Uiso 1 1 calc R U . . .
C27 C 0.9170(3) 0.5177(4) 0.34609(15) 0.0503(6) Uani 1 1 d . . . . .
C31 C 1.4372(3) 0.5706(4) 0.55717(15) 0.0519(6) Uani 1 1 d . . . . .
C32 C 1.1444(3) 0.5774(4) 0.46090(16) 0.0556(6) Uani 1 1 d . . . . .
C2 C 0.6902(3) 0.4639(4) 0.23637(16) 0.0521(6) Uani 1 1 d . . . . .
H2 H 0.743533 0.390937 0.212203 0.063 Uiso 1 1 calc R U . . .
C3 C -0.6033(3) 0.9101(4) 0.06024(16) 0.0525(6) Uani 1 1 d . . . . .
H3 H -0.703035 0.918971 0.039005 0.063 Uiso 1 1 calc R U . . .
C6 C 0.5313(3) 0.6786(4) 0.30666(17) 0.0567(7) Uani 1 1 d . . . . .
H6 H 0.477810 0.751752 0.330611 0.068 Uiso 1 1 calc R U . . .
C7 C 0.6772(3) 0.6570(4) 0.34163(16) 0.0577(7) Uani 1 1 d . . . . .
H7 H 0.721268 0.716618 0.388938 0.069 Uiso 1 1 calc R U . . .
C8 C -0.5239(3) 0.8002(4) 0.02528(18) 0.0569(7) Uani 1 1 d . . . . .
H8 H -0.570081 0.733686 -0.019515 0.068 Uiso 1 1 calc R U . . .
C11 C 0.9930(3) 0.5919(4) 0.41559(17) 0.0597(7) Uani 1 1 d . . . . .
H11 H 0.938772 0.665682 0.438806 0.072 Uiso 1 1 calc R U . . .
C13 C 1.3259(3) 0.6365(5) 0.58668(16) 0.0648(8) Uani 1 1 d . . . . .
H13 H 1.347405 0.679328 0.638925 0.078 Uiso 1 1 calc R U . . .
C14 C 1.3973(3) 0.5081(5) 0.47826(16) 0.0634(8) Uani 1 1 d . . . . .
H14 H 1.468078 0.462708 0.456611 0.076 Uiso 1 1 calc R U . . .
C17 C 1.2551(3) 0.5122(5) 0.43154(17) 0.0645(8) Uani 1 1 d . . . . .
H17 H 1.232911 0.470269 0.379134 0.077 Uiso 1 1 calc R U . . .
C20 C 1.1854(3) 0.6388(5) 0.53945(18) 0.0684(9) Uani 1 1 d . . . . .
H20 H 1.114353 0.683576 0.561038 0.082 Uiso 1 1 calc R U . . .
N21 N 1.0273(4) 0.2859(8) 0.2746(3) 0.163(3) Uani 1 1 d . . . . .
C24 C 1.6172(3) 0.6415(6) 0.68316(18) 0.0795(10) Uani 1 1 d . . . . .
H24A H 1.592107 0.763951 0.680835 0.119 Uiso 1 1 calc R U . . .
H24B H 1.719378 0.628461 0.706867 0.119 Uiso 1 1 calc R U . . .
H24C H 1.565697 0.579958 0.715083 0.119 Uiso 1 1 calc R U . . .
C25 C 0.9824(3) 0.3924(6) 0.3075(2) 0.0810(11) Uani 1 1 d . . . . .
C23 C 1.6936(3) 0.5124(6) 0.5711(2) 0.0802(10) Uani 1 1 d . . . . .
H23A H 1.671108 0.398162 0.547338 0.120 Uiso 1 1 calc R U . . .
H23B H 1.782247 0.506538 0.613480 0.120 Uiso 1 1 calc R U . . .
H23C H 1.704413 0.594312 0.530989 0.120 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 H1 0.8200 . ?
O1 C15 1.318(3) . ?
O3 C15 1.207(3) . ?
O4 C9 1.237(3) . ?
O7 C12 1.373(3) . ?
O7 C26 1.421(3) . ?
N9 H9 0.8600 . ?
N9 C10 1.451(3) . ?
N9 C9 1.320(3) . ?
C15 C10 1.514(3) . ?
C10 H10 0.9800 . ?
C10 C19 1.545(3) . ?
C5 C19 1.506(3) . ?
C5 C16 1.390(3) . ?
C5 C4 1.383(4) . ?
C9 C26 1.515(3) . ?
N10 C31 1.373(3) . ?
N10 C24 1.440(4) . ?
N10 C23 1.436(4) . ?
C12 C22 1.378(4) . ?
C12 C6 1.377(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C18 1.385(3) . ?
C18 H18 0.9300 . ?
C18 C3 1.365(4) . ?
C4 H4 0.9300 . ?
C4 C8 1.385(3) . ?
C22 H22 0.9300 . ?
C22 C2 1.390(3) . ?
C1 C27 1.492(3) . ?
C1 C2 1.386(4) . ?
C1 C7 1.389(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C11 1.347(4) . ?
C27 C25 1.409(4) . ?
C31 C13 1.401(4) . ?
C31 C14 1.397(4) . ?
C32 C11 1.455(3) . ?
C32 C17 1.392(4) . ?
C32 C20 1.389(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C3 C8 1.380(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C13 C20 1.372(4) . ?
C14 H14 0.9300 . ?
C14 C17 1.383(4) . ?
C17 H17 0.9300 . ?
C20 H20 0.9300 . ?
N21 C25 1.142(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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
C15 O1 H1 109.5 . . ?
C12 O7 C26 119.33(19) . . ?
C10 N9 H9 117.8 . . ?
C9 N9 H9 117.8 . . ?
C9 N9 C10 124.32(18) . . ?
O1 C15 C10 113.20(17) . . ?
O3 C15 O1 123.9(2) . . ?
O3 C15 C10 122.88(19) . . ?
N9 C10 C15 106.36(16) . . ?
N9 C10 H10 109.0 . . ?
N9 C10 C19 110.94(19) . . ?
C15 C10 H10 109.0 . . ?
C15 C10 C19 112.34(19) . . ?
C19 C10 H10 109.0 . . ?
C16 C5 C19 121.7(2) . . ?
C4 C5 C19 120.6(2) . . ?
C4 C5 C16 117.6(2) . . ?
O4 C9 N9 123.4(2) . . ?
O4 C9 C26 121.4(2) . . ?
N9 C9 C26 115.1(2) . . ?
C31 N10 C24 120.5(2) . . ?
C31 N10 C23 121.4(2) . . ?
C23 N10 C24 117.8(2) . . ?
O7 C12 C22 124.9(2) . . ?
O7 C12 C6 114.9(2) . . ?
C6 C12 C22 120.1(2) . . ?
C10 C19 H19A 108.4 . . ?
C10 C19 H19B 108.4 . . ?
C5 C19 C10 115.58(19) . . ?
C5 C19 H19A 108.4 . . ?
C5 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C5 C16 H16 119.7 . . ?
C18 C16 C5 120.6(2) . . ?
C18 C16 H16 119.7 . . ?
C16 C18 H18 119.5 . . ?
C3 C18 C16 121.1(2) . . ?
C3 C18 H18 119.5 . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C8 121.6(2) . . ?
C8 C4 H4 119.2 . . ?
C12 C22 H22 120.5 . . ?
C12 C22 C2 118.9(2) . . ?
C2 C22 H22 120.5 . . ?
C2 C1 C27 120.5(2) . . ?
C2 C1 C7 117.5(2) . . ?
C7 C1 C27 122.0(2) . . ?
O7 C26 C9 107.8(2) . . ?
O7 C26 H26A 110.1 . . ?
O7 C26 H26B 110.1 . . ?
C9 C26 H26A 110.1 . . ?
C9 C26 H26B 110.1 . . ?
H26A C26 H26B 108.5 . . ?
C11 C27 C1 124.6(2) . . ?
C11 C27 C25 120.3(2) . . ?
C25 C27 C1 114.9(2) . . ?
N10 C31 C13 121.6(2) . . ?
N10 C31 C14 121.8(2) . . ?
C14 C31 C13 116.6(2) . . ?
C17 C32 C11 125.6(2) . . ?
C20 C32 C11 118.3(2) . . ?
C20 C32 C17 116.1(2) . . ?
C22 C2 H2 119.0 . . ?
C1 C2 C22 121.9(2) . . ?
C1 C2 H2 119.0 . . ?
C18 C3 H3 120.4 . . ?
C18 C3 C8 119.2(2) . . ?
C8 C3 H3 120.4 . . ?
C12 C6 H6 119.8 . . ?
C7 C6 C12 120.3(2) . . ?
C7 C6 H6 119.8 . . ?
C1 C7 H7 119.4 . . ?
C6 C7 C1 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C4 C8 H8 120.1 . . ?
C3 C8 C4 119.9(3) . . ?
C3 C8 H8 120.1 . . ?
C27 C11 C32 131.7(3) . . ?
C27 C11 H11 114.2 . . ?
C32 C11 H11 114.2 . . ?
C31 C13 H13 119.6 . . ?
C20 C13 C31 120.8(2) . . ?
C20 C13 H13 119.6 . . ?
C31 C14 H14 119.2 . . ?
C17 C14 C31 121.6(2) . . ?
C17 C14 H14 119.2 . . ?
C32 C17 H17 119.1 . . ?
C14 C17 C32 121.8(2) . . ?
C14 C17 H17 119.1 . . ?
C32 C20 H20 118.4 . . ?
C13 C20 C32 123.1(2) . . ?
C13 C20 H20 118.4 . . ?
N10 C24 H24A 109.5 . . ?
N10 C24 H24B 109.5 . . ?
N10 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N21 C25 C27 175.8(4) . . ?
N10 C23 H23A 109.5 . . ?
N10 C23 H23B 109.5 . . ?
N10 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
O1 C15 C10 N9 174.61(19) . . . . ?
O1 C15 C10 C19 -63.8(2) . . . . ?
O3 C15 C10 N9 -6.1(3) . . . . ?
O3 C15 C10 C19 115.5(2) . . . . ?
O4 C9 C26 O7 -156.9(2) . . . . ?
O7 C12 C22 C2 179.4(2) . . . . ?
O7 C12 C6 C7 -179.0(3) . . . . ?
N9 C10 C19 C5 -150.5(2) . . . . ?
N9 C9 C26 O7 25.5(3) . . . . ?
C15 C10 C19 C5 90.6(3) . . . . ?
C10 N9 C9 O4 -0.2(4) . . . . ?
C10 N9 C9 C26 177.5(2) . . . . ?
C5 C16 C18 C3 -0.4(4) . . . . ?
C5 C4 C8 C3 0.7(4) . . . . ?
C9 N9 C10 C15 -157.7(2) . . . . ?
C9 N9 C10 C19 79.9(3) . . . . ?
N10 C31 C13 C20 179.1(3) . . . . ?
N10 C31 C14 C17 -178.8(3) . . . . ?
C12 O7 C26 C9 -171.2(2) . . . . ?
C12 C22 C2 C1 -0.6(4) . . . . ?
C12 C6 C7 C1 -0.4(5) . . . . ?
C19 C5 C16 C18 -175.4(2) . . . . ?
C19 C5 C4 C8 175.3(3) . . . . ?
C16 C5 C19 C10 -128.9(2) . . . . ?
C16 C5 C4 C8 -0.7(4) . . . . ?
C16 C18 C3 C8 0.4(4) . . . . ?
C18 C3 C8 C4 -0.5(4) . . . . ?
C4 C5 C19 C10 55.3(3) . . . . ?
C4 C5 C16 C18 0.5(4) . . . . ?
C22 C12 C6 C7 -0.8(4) . . . . ?
C1 C27 C11 C32 -179.9(3) . . . . ?
C26 O7 C12 C22 10.9(4) . . . . ?
C26 O7 C12 C6 -171.0(2) . . . . ?
C27 C1 C2 C22 178.4(3) . . . . ?
C27 C1 C7 C6 -177.8(3) . . . . ?
C31 C13 C20 C32 0.0(6) . . . . ?
C31 C14 C17 C32 -0.5(5) . . . . ?
C2 C1 C27 C11 -179.2(3) . . . . ?
C2 C1 C27 C25 -3.9(4) . . . . ?
C2 C1 C7 C6 1.1(4) . . . . ?
C6 C12 C22 C2 1.3(4) . . . . ?
C7 C1 C27 C11 -0.4(4) . . . . ?
C7 C1 C27 C25 175.0(3) . . . . ?
C7 C1 C2 C22 -0.6(4) . . . . ?
C11 C32 C17 C14 178.0(3) . . . . ?
C11 C32 C20 C13 -177.9(3) . . . . ?
C13 C31 C14 C17 0.3(5) . . . . ?
C14 C31 C13 C20 -0.1(5) . . . . ?
C17 C32 C11 C27 16.4(6) . . . . ?
C17 C32 C20 C13 -0.1(6) . . . . ?
C20 C32 C11 C27 -166.1(4) . . . . ?
C20 C32 C17 C14 0.4(5) . . . . ?
C24 N10 C31 C13 -1.7(5) . . . . ?
C24 N10 C31 C14 177.4(3) . . . . ?
C25 C27 C11 C32 5.0(6) . . . . ?
C23 N10 C31 C13 -175.9(3) . . . . ?
C23 N10 C31 C14 3.2(5) . . . . ?

_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 2.224
_oxdiff_exptl_absorpt_empirical_full_min 0.488
