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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_wangmengran-xzhq_0907-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2205739'
loop_
_audit_author_name
_audit_author_address
QI
;lanzhou university
China
;
_audit_update_record             
;
2022-09-07 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-09-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H41 N O10'
_chemical_formula_sum            'C44 H41 N O10'
_chemical_formula_weight         743.78
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4574(2)
_cell_length_b                   10.5099(2)
_cell_length_c                   39.2952(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3905.80(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10438
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      77.0520
_cell_measurement_theta_min      3.3830
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            14695
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.369
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  23.00   0.50    0.05    --   47.57 -19.00 120.00   88
  2  ω     47.00  87.00   0.50    0.05    --  107.75-122.00  27.00   80
  3  ω     58.00 100.00   0.50    0.05    --  107.75 -77.00  90.00   84
  4  ω     98.00 141.00   0.50    0.05    --  107.75  37.00 -30.00   86
  5  ω     98.00 173.00   0.50    0.05    --  107.75  15.00  34.00  150
  6  ω     35.00  61.00   0.50    0.05    --  107.75 -57.00-180.00   52
  7  ω    -14.00  22.00   0.50    0.05    --   47.57 -19.00-180.00   72
  8  ω    -24.00   5.00   0.50    0.05    --  -47.57  19.00  60.00   58
  9  ω   -145.00 -50.00   0.50    0.05    -- -100.00 172.00 -14.00  190
 10  ω    -66.00 -27.00   0.50    0.05    -- -100.00  57.00 150.00   78
 11  ω    -40.00  25.00   0.50    0.05    --  -47.57  37.00 150.00  130
 12  ω   -113.00 -87.00   0.50    0.05    --  -47.57-150.00-134.00   52
 13  ω   -117.00 -92.00   0.50    0.05    --  -47.57-172.00 -26.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0591564000
_diffrn_orient_matrix_UB_12      -0.0185290000
_diffrn_orient_matrix_UB_13      0.0361655000
_diffrn_orient_matrix_UB_21      0.1509861000
_diffrn_orient_matrix_UB_22      0.0225766000
_diffrn_orient_matrix_UB_23      -0.0135025000
_diffrn_orient_matrix_UB_31      -0.0157735000
_diffrn_orient_matrix_UB_32      0.1436299000
_diffrn_orient_matrix_UB_33      0.0068165000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.606
_reflns_Friedel_fraction_full    0.832
_reflns_Friedel_fraction_max     0.745
_reflns_number_gt                6423
_reflns_number_total             7108
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.8(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7108
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0736
_refine_ls_restrained_S_all      1.100
_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)+(0.1037P)²+2.7059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2018
_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
2. Restrained distances
 O9-C34 \\sim O10-C34
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.005
4. Others
 Fixed Sof: O9(0.5) O10(0.5)
5.a Ternary CH refined with riding coordinates:
 C2(H2A), C6(H6), C18(H18), C20(H20), C29(H29), C31(H31)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C23(H23A,H23B)
5.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C19(H19), C21(H21), C22(H22), C24(H24), C26(H26), C27(H27), C30(H30), C32(H32),
  C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42)
5.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_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
O11 O 0.4714(4) 0.7836(3) 0.58562(8) 0.0386(7) Uani 1 1 d . . . . .
O2 O 0.4773(4) 0.5861(3) 0.63483(7) 0.0372(7) Uani 1 1 d . . . . .
O3 O 0.7232(4) 0.8321(3) 0.55271(8) 0.0401(8) Uani 1 1 d . . . . .
O4 O 0.7592(4) 0.4937(3) 0.57563(9) 0.0461(8) Uani 1 1 d . . . . .
O5 O 0.5308(4) 0.9269(4) 0.62537(10) 0.0519(9) Uani 1 1 d . . . . .
O6 O 0.7212(4) 0.2626(4) 0.69769(9) 0.0470(8) Uani 1 1 d . . . . .
O7 O 0.3140(5) 0.4512(4) 0.61405(10) 0.0578(10) Uani 1 1 d . . . . .
O8 O 0.2339(4) 0.1173(4) 0.79720(10) 0.0575(10) Uani 1 1 d . . . . .
O9 O 0.7784(13) 0.7757(10) 0.4995(2) 0.055(2) Uani 0.5 1 d D U P A 1
O10 O 0.7055(13) 0.7804(9) 0.4971(2) 0.054(2) Uani 0.5 1 d D U P A 2
O1 O 0.9076(5) 0.6663(4) 0.58553(12) 0.0603(11) Uani 1 1 d . . . . .
N2 N 0.5663(4) 0.1126(4) 0.68012(10) 0.0395(9) Uani 1 1 d . . . . .
H2 H 0.543491 0.059888 0.663616 0.047 Uiso 1 1 calc R U . . .
C1 C 0.4548(5) 0.8952(4) 0.60203(11) 0.0367(10) Uani 1 1 d . . . . .
C2 C 0.5968(5) 0.7109(4) 0.59319(11) 0.0356(10) Uani 1 1 d . . . . .
H2A H 0.652783 0.752615 0.611682 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3552(5) 0.5186(4) 0.63665(12) 0.0384(10) Uani 1 1 d . . . . .
C4 C 0.4450(5) 0.0075(5) 0.72714(12) 0.0398(10) Uani 1 1 d . . . . .
H4 H 0.480945 -0.071685 0.719290 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8971(5) 0.0850(5) 0.65121(11) 0.0375(10) Uani 1 1 d . . . . .
C6 C 0.6884(6) 0.4985(5) 0.60834(12) 0.0415(11) Uani 1 1 d . . . . .
H6 H 0.751089 0.541254 0.625349 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4772(5) 0.1183(5) 0.70937(11) 0.0371(10) Uani 1 1 d . . . . .
C8 C 0.9241(6) -0.0254(5) 0.63302(14) 0.0453(11) Uani 1 1 d . . . . .
H8 H 0.860716 -0.051274 0.615584 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4208(5) 0.2327(5) 0.72079(14) 0.0421(11) Uani 1 1 d . . . . .
H9 H 0.439242 0.308930 0.708584 0.051 Uiso 1 1 calc R U . . .
C10 C 0.9933(5) 0.1235(5) 0.67607(12) 0.0440(11) Uani 1 1 d . . . . .
H10 H 0.978576 0.200450 0.688267 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2528(6) 0.9247(5) 0.56175(13) 0.0444(11) Uani 1 1 d . . . . .
H11 H 0.271645 0.843812 0.551946 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3367(5) 0.9701(4) 0.58827(12) 0.0363(10) Uani 1 1 d . . . . .
C13 C 0.6827(6) 0.1834(5) 0.67656(11) 0.0391(10) Uani 1 1 d . . . . .
C14 C 0.7723(7) 0.9948(5) 0.51289(12) 0.0461(12) Uani 1 1 d . . . . .
C15 C 1.0420(7) -0.0980(5) 0.63996(16) 0.0561(14) Uani 1 1 d . . . . .
H15 H 1.059385 -0.173599 0.627408 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3377(5) 0.2364(5) 0.74994(14) 0.0433(11) Uani 1 1 d . . . . .
H16 H 0.299947 0.315063 0.757663 0.052 Uiso 1 1 calc R U . . .
C17 C 0.6615(6) 0.3640(5) 0.61919(15) 0.0477(12) Uani 1 1 d . . . . .
H17A H 0.610754 0.319067 0.600725 0.057 Uiso 1 1 calc R U . . .
H17B H 0.599331 0.364572 0.639457 0.057 Uiso 1 1 calc R U . . .
C18 C 0.6825(6) 0.7034(4) 0.56060(12) 0.0384(10) Uani 1 1 d . . . . .
H18 H 0.620022 0.671014 0.541985 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3620(6) 0.0106(5) 0.75586(13) 0.0425(11) Uani 1 1 d . . . . .
H19 H 0.340656 -0.066127 0.767541 0.051 Uiso 1 1 calc R U . . .
C20 C 0.5551(5) 0.5772(4) 0.60335(11) 0.0375(10) Uani 1 1 d . . . . .
H20 H 0.494522 0.538150 0.585291 0.045 Uiso 1 1 calc R U . . .
C21 C 1.1347(6) -0.0607(6) 0.66518(16) 0.0573(15) Uani 1 1 d . . . . .
H21 H 1.215376 -0.111137 0.670223 0.069 Uiso 1 1 calc R U . . .
C22 C 0.3082(6) 1.0899(4) 0.60238(14) 0.0444(11) Uani 1 1 d . . . . .
H22 H 0.365250 1.121694 0.620379 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7968(6) 0.2903(5) 0.62770(13) 0.0438(11) Uani 1 1 d . . . . .
H23A H 0.852148 0.277061 0.606606 0.053 Uiso 1 1 calc R U . . .
H23B H 0.855238 0.341242 0.643548 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7401(6) 1.0883(5) 0.53642(13) 0.0480(12) Uani 1 1 d . . . . .
H24 H 0.700303 1.066303 0.557829 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2792(5) 0.5382(5) 0.66960(12) 0.0394(10) Uani 1 1 d . . . . .
C26 C 1.1103(6) 0.0486(6) 0.68280(14) 0.0527(14) Uani 1 1 d . . . . .
H26 H 1.174764 0.073996 0.700043 0.063 Uiso 1 1 calc R U . . .
C27 C 0.3285(6) 0.6207(5) 0.69418(12) 0.0428(11) Uani 1 1 d . . . . .
H27 H 0.413733 0.666585 0.690553 0.051 Uiso 1 1 calc R U . . .
C28 C 0.3097(5) 0.1249(5) 0.76782(13) 0.0432(11) Uani 1 1 d . . . . .
C29 C 0.7648(5) 0.1618(4) 0.64383(11) 0.0384(10) Uani 1 1 d . . . . .
H29 H 0.703983 0.112002 0.627819 0.046 Uiso 1 1 calc R U . . .
C30 C 0.2542(7) 0.6363(6) 0.72387(13) 0.0550(14) Uani 1 1 d . . . . .
H30 H 0.288134 0.692824 0.740885 0.066 Uiso 1 1 calc R U . . .
C31 C 0.8089(6) 0.6142(5) 0.56411(14) 0.0473(12) Uani 1 1 d . . . . .
H31 H 0.852842 0.602820 0.541173 0.057 Uiso 1 1 calc R U . . .
C32 C 0.1986(6) 1.1606(5) 0.59023(15) 0.0516(13) Uani 1 1 d . . . . .
H32 H 0.180275 1.242085 0.599733 0.062 Uiso 1 1 calc R U . . .
C33 C 0.1140(6) 1.1156(6) 0.56436(16) 0.0576(14) Uani 1 1 d . . . . .
H33 H 0.036605 1.165095 0.556476 0.069 Uiso 1 1 calc R U . . .
C34 C 0.7446(8) 0.8576(5) 0.51960(13) 0.0583(16) Uani 1 1 d D . . . .
C35 C 0.1565(7) 0.4688(6) 0.67504(16) 0.0571(14) Uani 1 1 d . . . . .
H35 H 0.124533 0.409939 0.658371 0.069 Uiso 1 1 calc R U . . .
C36 C 0.7667(8) 1.2154(5) 0.52832(16) 0.0595(16) Uani 1 1 d . . . . .
H36 H 0.743442 1.281171 0.543945 0.071 Uiso 1 1 calc R U . . .
C37 C 0.8275(8) 1.2445(7) 0.49719(18) 0.0668(18) Uani 1 1 d . . . . .
H37 H 0.847913 1.330727 0.491880 0.080 Uiso 1 1 calc R U . . .
C38 C 0.1421(7) 0.9978(6) 0.54980(15) 0.0558(14) Uani 1 1 d . . . . .
H38 H 0.085059 0.967512 0.531619 0.067 Uiso 1 1 calc R U . . .
C39 C 0.1299(7) 0.5697(7) 0.72901(15) 0.0616(16) Uani 1 1 d . . . . .
H39 H 0.077613 0.581999 0.749397 0.074 Uiso 1 1 calc R U . . .
C40 C 0.0812(7) 0.4856(7) 0.70478(17) 0.0660(17) Uani 1 1 d . . . . .
H40 H -0.003720 0.439430 0.708533 0.079 Uiso 1 1 calc R U . . .
C41 C 0.8294(8) 1.0258(6) 0.48159(15) 0.0638(17) Uani 1 1 d . . . . .
H41 H 0.848550 0.961140 0.465348 0.077 Uiso 1 1 calc R U . . .
C42 C 0.8586(9) 1.1525(7) 0.47407(18) 0.074(2) Uani 1 1 d . . . . .
H42 H 0.900035 1.174569 0.452853 0.089 Uiso 1 1 calc R U . . .
C43 C 0.1801(9) 0.2326(7) 0.81106(18) 0.0713(19) Uani 1 1 d . . . . .
H43A H 0.121914 0.275871 0.793953 0.107 Uiso 1 1 calc R U . . .
H43B H 0.258925 0.287885 0.817637 0.107 Uiso 1 1 calc R U . . .
H43C H 0.122248 0.213593 0.831117 0.107 Uiso 1 1 calc R U . . .
C44 C 1.0397(8) 0.5975(7) 0.5856(3) 0.088(2) Uani 1 1 d . . . . .
H44A H 1.072424 0.586118 0.562109 0.132 Uiso 1 1 calc R U . . .
H44B H 1.025831 0.513992 0.596179 0.132 Uiso 1 1 calc R U . . .
H44C H 1.110460 0.645572 0.598468 0.132 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
O11 C1 1.347(5) . ?
O11 C2 1.442(6) . ?
O2 C3 1.357(6) . ?
O2 C20 1.442(5) . ?
O3 C18 1.440(5) . ?
O3 C34 1.344(6) . ?
O4 C6 1.451(6) . ?
O4 C31 1.424(6) . ?
O5 C1 1.212(6) . ?
O6 C13 1.231(6) . ?
O7 C3 1.201(6) . ?
O8 C28 1.361(6) . ?
O8 C43 1.423(7) . ?
O9 C34 1.212(10) . ?
O10 C34 1.256(10) . ?
O1 C31 1.371(7) . ?
O1 C44 1.444(8) . ?
N2 H2 0.8800 . ?
N2 C7 1.426(6) . ?
N2 C13 1.336(7) . ?
C1 C12 1.470(7) . ?
C2 H2A 1.0000 . ?
C2 C18 1.517(6) . ?
C2 C20 1.513(6) . ?
C3 C25 1.496(6) . ?
C4 H4 0.9500 . ?
C4 C7 1.392(7) . ?
C4 C19 1.375(7) . ?
C5 C8 1.386(7) . ?
C5 C10 1.395(7) . ?
C5 C29 1.517(7) . ?
C6 H6 1.0000 . ?
C6 C17 1.499(7) . ?
C6 C20 1.520(7) . ?
C7 C9 1.390(7) . ?
C8 H8 0.9500 . ?
C8 C15 1.378(8) . ?
C9 H9 0.9500 . ?
C9 C16 1.390(7) . ?
C10 H10 0.9500 . ?
C10 C26 1.383(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(7) . ?
C11 C38 1.381(8) . ?
C12 C22 1.402(6) . ?
C13 C29 1.520(7) . ?
C14 C24 1.383(7) . ?
C14 C34 1.489(7) . ?
C14 C41 1.382(8) . ?
C15 H15 0.9500 . ?
C15 C21 1.380(9) . ?
C16 H16 0.9500 . ?
C16 C28 1.392(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C23 1.533(8) . ?
C18 H18 1.0000 . ?
C18 C31 1.525(7) . ?
C19 H19 0.9500 . ?
C19 C28 1.381(7) . ?
C20 H20 1.0000 . ?
C21 H21 0.9500 . ?
C21 C26 1.361(9) . ?
C22 H22 0.9500 . ?
C22 C32 1.362(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C29 1.522(7) . ?
C24 H24 0.9500 . ?
C24 C36 1.397(7) . ?
C25 C27 1.379(7) . ?
C25 C35 1.387(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C30 1.372(7) . ?
C29 H29 1.0000 . ?
C30 H30 0.9500 . ?
C30 C39 1.384(10) . ?
C31 H31 1.0000 . ?
C32 H32 0.9500 . ?
C32 C33 1.378(9) . ?
C33 H33 0.9500 . ?
C33 C38 1.390(9) . ?
C35 H35 0.9500 . ?
C35 C40 1.380(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(10) . ?
C37 H37 0.9500 . ?
C37 C42 1.359(11) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.378(10) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.391(9) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O11 C2 117.2(4) . . ?
C3 O2 C20 116.4(3) . . ?
C34 O3 C18 115.9(4) . . ?
C31 O4 C6 113.8(4) . . ?
C28 O8 C43 117.6(5) . . ?
C31 O1 C44 112.9(5) . . ?
C7 N2 H2 118.4 . . ?
C13 N2 H2 118.4 . . ?
C13 N2 C7 123.2(4) . . ?
O11 C1 C12 112.2(4) . . ?
O5 C1 O11 122.2(4) . . ?
O5 C1 C12 125.5(4) . . ?
O11 C2 H2A 110.7 . . ?
O11 C2 C18 107.0(4) . . ?
O11 C2 C20 109.4(4) . . ?
C18 C2 H2A 110.7 . . ?
C20 C2 H2A 110.7 . . ?
C20 C2 C18 108.3(4) . . ?
O2 C3 C25 112.5(4) . . ?
O7 C3 O2 123.1(4) . . ?
O7 C3 C25 124.4(5) . . ?
C7 C4 H4 119.5 . . ?
C19 C4 H4 119.5 . . ?
C19 C4 C7 121.1(4) . . ?
C8 C5 C10 119.0(5) . . ?
C8 C5 C29 119.9(4) . . ?
C10 C5 C29 121.2(4) . . ?
O4 C6 H6 109.5 . . ?
O4 C6 C17 107.3(4) . . ?
O4 C6 C20 106.7(4) . . ?
C17 C6 H6 109.5 . . ?
C17 C6 C20 114.2(4) . . ?
C20 C6 H6 109.5 . . ?
C4 C7 N2 119.9(4) . . ?
C9 C7 N2 121.5(4) . . ?
C9 C7 C4 118.6(4) . . ?
C5 C8 H8 119.7 . . ?
C15 C8 C5 120.7(5) . . ?
C15 C8 H8 119.7 . . ?
C7 C9 H9 119.7 . . ?
C7 C9 C16 120.5(5) . . ?
C16 C9 H9 119.7 . . ?
C5 C10 H10 120.3 . . ?
C26 C10 C5 119.3(5) . . ?
C26 C10 H10 120.3 . . ?
C12 C11 H11 120.2 . . ?
C38 C11 H11 120.2 . . ?
C38 C11 C12 119.7(5) . . ?
C11 C12 C1 121.6(4) . . ?
C11 C12 C22 119.6(5) . . ?
C22 C12 C1 118.8(4) . . ?
O6 C13 N2 123.4(4) . . ?
O6 C13 C29 121.4(5) . . ?
N2 C13 C29 115.2(4) . . ?
C24 C14 C34 122.0(5) . . ?
C41 C14 C24 120.9(5) . . ?
C41 C14 C34 117.0(5) . . ?
C8 C15 H15 120.0 . . ?
C8 C15 C21 120.0(5) . . ?
C21 C15 H15 120.0 . . ?
C9 C16 H16 120.0 . . ?
C9 C16 C28 120.0(5) . . ?
C28 C16 H16 120.0 . . ?
C6 C17 H17A 108.9 . . ?
C6 C17 H17B 108.9 . . ?
C6 C17 C23 113.4(5) . . ?
H17A C17 H17B 107.7 . . ?
C23 C17 H17A 108.9 . . ?
C23 C17 H17B 108.9 . . ?
O3 C18 C2 106.0(3) . . ?
O3 C18 H18 108.7 . . ?
O3 C18 C31 112.8(4) . . ?
C2 C18 H18 108.7 . . ?
C2 C18 C31 112.0(4) . . ?
C31 C18 H18 108.7 . . ?
C4 C19 H19 119.8 . . ?
C4 C19 C28 120.3(5) . . ?
C28 C19 H19 119.8 . . ?
O2 C20 C2 107.4(3) . . ?
O2 C20 C6 110.3(4) . . ?
O2 C20 H20 110.1 . . ?
C2 C20 C6 108.8(4) . . ?
C2 C20 H20 110.1 . . ?
C6 C20 H20 110.1 . . ?
C15 C21 H21 120.1 . . ?
C26 C21 C15 119.8(5) . . ?
C26 C21 H21 120.1 . . ?
C12 C22 H22 120.1 . . ?
C32 C22 C12 119.9(5) . . ?
C32 C22 H22 120.1 . . ?
C17 C23 H23A 109.2 . . ?
C17 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C29 C23 C17 111.9(4) . . ?
C29 C23 H23A 109.2 . . ?
C29 C23 H23B 109.2 . . ?
C14 C24 H24 120.4 . . ?
C14 C24 C36 119.2(5) . . ?
C36 C24 H24 120.4 . . ?
C27 C25 C3 122.0(5) . . ?
C27 C25 C35 120.4(5) . . ?
C35 C25 C3 117.6(4) . . ?
C10 C26 H26 119.4 . . ?
C21 C26 C10 121.3(5) . . ?
C21 C26 H26 119.4 . . ?
C25 C27 H27 120.1 . . ?
C30 C27 C25 119.9(5) . . ?
C30 C27 H27 120.1 . . ?
O8 C28 C16 125.3(5) . . ?
O8 C28 C19 115.2(5) . . ?
C19 C28 C16 119.5(5) . . ?
C5 C29 C13 109.8(4) . . ?
C5 C29 C23 112.8(4) . . ?
C5 C29 H29 108.5 . . ?
C13 C29 C23 108.7(4) . . ?
C13 C29 H29 108.5 . . ?
C23 C29 H29 108.5 . . ?
C27 C30 H30 120.0 . . ?
C27 C30 C39 119.9(5) . . ?
C39 C30 H30 120.0 . . ?
O4 C31 C18 108.5(4) . . ?
O4 C31 H31 108.5 . . ?
O1 C31 O4 112.6(4) . . ?
O1 C31 C18 110.1(4) . . ?
O1 C31 H31 108.5 . . ?
C18 C31 H31 108.5 . . ?
C22 C32 H32 119.6 . . ?
C22 C32 C33 120.9(5) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C38 119.9(5) . . ?
C38 C33 H33 120.0 . . ?
O3 C34 C14 113.1(4) . . ?
O9 C34 O3 121.9(7) . . ?
O9 C34 C14 121.8(7) . . ?
O10 C34 O3 120.6(7) . . ?
O10 C34 C14 123.5(6) . . ?
C25 C35 H35 120.2 . . ?
C40 C35 C25 119.6(6) . . ?
C40 C35 H35 120.2 . . ?
C24 C36 H36 120.4 . . ?
C37 C36 C24 119.1(6) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.2 . . ?
C42 C37 C36 121.6(6) . . ?
C42 C37 H37 119.2 . . ?
C11 C38 C33 120.0(6) . . ?
C11 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C30 C39 H39 119.8 . . ?
C40 C39 C30 120.5(5) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 120.2 . . ?
C39 C40 C35 119.7(6) . . ?
C39 C40 H40 120.2 . . ?
C14 C41 H41 120.3 . . ?
C14 C41 C42 119.5(6) . . ?
C42 C41 H41 120.3 . . ?
C37 C42 C41 119.7(6) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 H44A 109.5 . . ?
O1 C44 H44B 109.5 . . ?
O1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
O11 C1 C12 C11 1.4(6) . . . . ?
O11 C1 C12 C22 -178.8(4) . . . . ?
O11 C2 C18 O3 64.0(5) . . . . ?
O11 C2 C18 C31 -172.6(4) . . . . ?
O11 C2 C20 O2 -65.3(4) . . . . ?
O11 C2 C20 C6 175.3(3) . . . . ?
O2 C3 C25 C27 2.4(6) . . . . ?
O2 C3 C25 C35 -176.8(5) . . . . ?
O3 C18 C31 O4 173.5(4) . . . . ?
O3 C18 C31 O1 49.9(5) . . . . ?
O4 C6 C17 C23 68.0(6) . . . . ?
O4 C6 C20 O2 179.6(4) . . . . ?
O4 C6 C20 C2 -62.8(5) . . . . ?
O5 C1 C12 C11 -178.6(5) . . . . ?
O5 C1 C12 C22 1.2(7) . . . . ?
O6 C13 C29 C5 76.3(6) . . . . ?
O6 C13 C29 C23 -47.6(6) . . . . ?
O7 C3 C25 C27 -177.3(5) . . . . ?
O7 C3 C25 C35 3.4(8) . . . . ?
N2 C7 C9 C16 -178.1(4) . . . . ?
N2 C13 C29 C5 -104.9(5) . . . . ?
N2 C13 C29 C23 131.3(4) . . . . ?
C1 O11 C2 C18 -116.4(4) . . . . ?
C1 O11 C2 C20 126.6(4) . . . . ?
C1 C12 C22 C32 -179.5(5) . . . . ?
C2 O11 C1 O5 -9.4(6) . . . . ?
C2 O11 C1 C12 170.5(4) . . . . ?
C2 C18 C31 O4 54.1(5) . . . . ?
C2 C18 C31 O1 -69.6(5) . . . . ?
C3 O2 C20 C2 133.5(4) . . . . ?
C3 O2 C20 C6 -108.0(4) . . . . ?
C3 C25 C27 C30 179.4(5) . . . . ?
C3 C25 C35 C40 -178.7(6) . . . . ?
C4 C7 C9 C16 1.9(7) . . . . ?
C4 C19 C28 O8 -177.3(5) . . . . ?
C4 C19 C28 C16 2.1(8) . . . . ?
C5 C8 C15 C21 -0.2(8) . . . . ?
C5 C10 C26 C21 1.3(8) . . . . ?
C6 O4 C31 O1 61.8(6) . . . . ?
C6 O4 C31 C18 -60.3(5) . . . . ?
C6 C17 C23 C29 171.1(4) . . . . ?
C7 N2 C13 O6 -2.3(7) . . . . ?
C7 N2 C13 C29 178.9(4) . . . . ?
C7 C4 C19 C28 -0.5(8) . . . . ?
C7 C9 C16 C28 -0.4(8) . . . . ?
C8 C5 C10 C26 -2.3(7) . . . . ?
C8 C5 C29 C13 126.7(5) . . . . ?
C8 C5 C29 C23 -111.9(5) . . . . ?
C8 C15 C21 C26 -0.8(9) . . . . ?
C9 C16 C28 O8 177.7(5) . . . . ?
C9 C16 C28 C19 -1.7(8) . . . . ?
C10 C5 C8 C15 1.8(7) . . . . ?
C10 C5 C29 C13 -53.5(6) . . . . ?
C10 C5 C29 C23 67.9(6) . . . . ?
C11 C12 C22 C32 0.3(7) . . . . ?
C12 C11 C38 C33 -0.5(9) . . . . ?
C12 C22 C32 C33 0.6(8) . . . . ?
C13 N2 C7 C4 -126.0(5) . . . . ?
C13 N2 C7 C9 54.1(6) . . . . ?
C14 C24 C36 C37 -1.3(10) . . . . ?
C14 C41 C42 C37 -1.6(12) . . . . ?
C15 C21 C26 C10 0.3(8) . . . . ?
C17 C6 C20 O2 61.3(5) . . . . ?
C17 C6 C20 C2 178.8(4) . . . . ?
C17 C23 C29 C5 177.8(4) . . . . ?
C17 C23 C29 C13 -60.1(5) . . . . ?
C18 O3 C34 O9 -25.9(12) . . . . ?
C18 O3 C34 O10 12.7(11) . . . . ?
C18 O3 C34 C14 174.3(5) . . . . ?
C18 C2 C20 O2 178.4(4) . . . . ?
C18 C2 C20 C6 59.0(5) . . . . ?
C19 C4 C7 N2 178.5(4) . . . . ?
C19 C4 C7 C9 -1.5(7) . . . . ?
C20 O2 C3 O7 2.2(7) . . . . ?
C20 O2 C3 C25 -177.6(4) . . . . ?
C20 C2 C18 O3 -178.2(4) . . . . ?
C20 C2 C18 C31 -54.8(5) . . . . ?
C20 C6 C17 C23 -174.0(4) . . . . ?
C22 C32 C33 C38 -1.4(9) . . . . ?
C24 C14 C34 O3 -16.9(10) . . . . ?
C24 C14 C34 O9 -176.8(9) . . . . ?
C24 C14 C34 O10 144.1(9) . . . . ?
C24 C14 C41 C42 1.9(11) . . . . ?
C24 C36 C37 C42 1.6(11) . . . . ?
C25 C27 C30 C39 -0.3(8) . . . . ?
C25 C35 C40 C39 -1.0(10) . . . . ?
C27 C25 C35 C40 2.1(9) . . . . ?
C27 C30 C39 C40 1.3(9) . . . . ?
C29 C5 C8 C15 -178.4(5) . . . . ?
C29 C5 C10 C26 177.9(5) . . . . ?
C30 C39 C40 C35 -0.6(10) . . . . ?
C31 O4 C6 C17 -172.0(4) . . . . ?
C31 O4 C6 C20 65.3(5) . . . . ?
C32 C33 C38 C11 1.4(9) . . . . ?
C34 O3 C18 C2 -152.4(5) . . . . ?
C34 O3 C18 C31 84.7(6) . . . . ?
C34 C14 C24 C36 -179.0(6) . . . . ?
C34 C14 C41 C42 -179.5(7) . . . . ?
C35 C25 C27 C30 -1.4(8) . . . . ?
C36 C37 C42 C41 -0.1(12) . . . . ?
C38 C11 C12 C1 179.4(5) . . . . ?
C38 C11 C12 C22 -0.4(8) . . . . ?
C41 C14 C24 C36 -0.4(10) . . . . ?
C41 C14 C34 O3 164.4(6) . . . . ?
C41 C14 C34 O9 4.5(12) . . . . ?
C41 C14 C34 O10 -34.6(12) . . . . ?
C43 O8 C28 C16 -0.7(8) . . . . ?
C43 O8 C28 C19 178.7(6) . . . . ?
C44 O1 C31 O4 68.6(6) . . . . ?
C44 O1 C31 C18 -170.2(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 1.540
_oxdiff_exptl_absorpt_empirical_full_min 0.548
