# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_0822ghy-g3-217_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1961871'
loop_
_audit_author_name
_audit_author_address
'HONGYIN GAO'
;Shandong University
China
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2020-03-23 downloaded from the CCDC.
;
_audit_creation_date             2019-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C26 H21 N O4)'
_chemical_formula_sum            'C52 H42 N2 O8'
_chemical_formula_weight         822.87
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   33.1073(8)
_cell_length_b                   8.5372(2)
_cell_length_c                   16.7525(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.682(2)
_cell_angle_gamma                90
_cell_volume                     4680.73(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7934
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.4340
_cell_measurement_theta_min      5.4030
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26617
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         2.700
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -123.00 -35.00   1.00    1.00    --  -48.45 -18.00 156.00   88
  2  ω    -49.00  22.00   1.00    1.00    --  -48.45  18.00 -35.00   71
  3  ω     42.00 124.00   1.00    1.00    --   48.45  18.00 -35.00   82
  4  ω     30.00  55.00   1.00    1.00    --   48.45 -18.00 156.00   25
  5  ω   -152.00 -77.00   1.00    5.60    --  -86.25 -18.00 156.00   75
  6  ω    -79.00 -54.00   1.00    5.60    --  -86.25  18.00 -35.00   25
  7  ω     31.00 115.00   1.00    5.60    --  106.49 -18.00 156.00   84
  8  ω    101.00 173.00   1.00    5.60    --  106.49  18.00 -35.00   72
  9  ω    -91.00 -35.00   1.00    5.60    --  -86.25 125.00  60.00   56
 10  ω     31.00 119.00   1.00    5.60    --  106.49 -19.00 -60.00   88
 11  ω     35.00 117.00   1.00    5.60    --  106.49-125.00 150.00   82
 12  ω     34.00 109.00   1.00    5.60    --  106.49 -99.00 150.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0465069000
_diffrn_orient_matrix_UB_12      0.0217972000
_diffrn_orient_matrix_UB_13      -0.0228425000
_diffrn_orient_matrix_UB_21      -0.0033126000
_diffrn_orient_matrix_UB_22      0.0382802000
_diffrn_orient_matrix_UB_23      0.0886529000
_diffrn_orient_matrix_UB_31      0.0064985000
_diffrn_orient_matrix_UB_32      0.1749834000
_diffrn_orient_matrix_UB_33      -0.0165062000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6137
_reflns_number_total             8154
_reflns_odcompleteness_completeness 98.46
_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.
 
 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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.037
_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)+(0.0735P)²+1.7373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C5(H5), C11(H11), C12(H12), C23(H23), C25(H25), C30(H30),
 C35(H35), C36(H36), C38(H38), C39(H39), C44(H44), C45(H45), N2(H2), C3(H3A),
 C15(H15), C18(H18), C26(H26), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34),
  C40(H40), C42(H42), C43(H43), C46(H46)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C51(H51A,H51B,H51C), C47(H47A,H47B,H47C), C52(H52A,H52B,
 H52C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.08095(5) 0.81288(17) 0.12100(9) 0.0409(4) Uani 1 1 d . . . . .
O2 O 0.22824(8) 0.5883(3) 0.2345(3) 0.1282(14) Uani 1 1 d . . . . .
O3 O 0.08141(4) 0.11386(17) 0.16901(9) 0.0366(3) Uani 1 1 d . . . . .
H3 H 0.0847 0.0242 0.1536 0.055 Uiso 1 1 calc GR . . . .
O4 O 0.10393(5) 0.18612(18) 0.49822(8) 0.0372(3) Uani 1 1 d . . . . .
N1 N 0.06780(5) 0.55563(19) 0.09797(9) 0.0291(4) Uani 1 1 d . . . . .
H1 H 0.0675 0.4796 0.0642 0.035 Uiso 1 1 calc R . . . .
C1 C 0.09260(6) 0.2937(2) 0.36241(12) 0.0299(4) Uani 1 1 d . . . . .
H1A H 0.1152 0.2416 0.3485 0.036 Uiso 1 1 calc R . . . .
C2 C 0.07820(6) 0.6994(2) 0.07503(12) 0.0298(4) Uani 1 1 d . . . . .
C5 C 0.02444(7) 0.4440(3) 0.40587(12) 0.0347(5) Uani 1 1 d . . . . .
H5 H 0.0015 0.4926 0.4207 0.042 Uiso 1 1 calc R . . . .
C6 C 0.08223(7) 0.2752(2) 0.43785(12) 0.0314(4) Uani 1 1 d . . . . .
C9 C 0.05728(6) 0.5239(2) 0.17620(11) 0.0272(4) Uani 1 1 d . . . . .
C11 C 0.06534(7) 0.6246(3) -0.07230(12) 0.0342(5) Uani 1 1 d . . . . .
H11 H 0.0437 0.5615 -0.0625 0.041 Uiso 1 1 calc R . . . .
C12 C 0.02293(6) 0.6009(2) 0.19820(12) 0.0315(4) Uani 1 1 d . . . . .
H12 H 0.0078 0.6695 0.1623 0.038 Uiso 1 1 calc R . . . .
C13 C 0.06890(6) 0.3922(2) 0.30542(11) 0.0267(4) Uani 1 1 d . . . . .
C14 C 0.08007(6) 0.4208(2) 0.22751(11) 0.0272(4) Uani 1 1 d . . . . .
C16 C 0.03446(6) 0.4709(2) 0.32760(12) 0.0291(4) Uani 1 1 d . . . . .
C17 C 0.11781(6) 0.3460(2) 0.20599(11) 0.0272(4) Uani 1 1 d . . . . .
C22 C 0.11755(6) 0.1901(2) 0.17972(11) 0.0294(4) Uani 1 1 d . . . . .
C23 C 0.07588(7) 0.6324(3) -0.14939(13) 0.0386(5) Uani 1 1 d . . . . .
H23 H 0.0611 0.5752 -0.1913 0.046 Uiso 1 1 calc R . . . .
C25 C 0.04749(7) 0.3491(3) 0.45958(12) 0.0352(5) Uani 1 1 d . . . . .
H25 H 0.0403 0.3329 0.5106 0.042 Uiso 1 1 calc R . . . .
C27 C 0.08695(6) 0.7107(2) -0.01004(12) 0.0296(4) Uani 1 1 d . . . . .
C30 C 0.11841(7) 0.8082(3) -0.02540(13) 0.0364(5) Uani 1 1 d . . . . .
H30 H 0.1322 0.8699 0.0157 0.044 Uiso 1 1 calc R . . . .
C35 C 0.15361(7) 0.1199(3) 0.16539(13) 0.0376(5) Uani 1 1 d . . . . .
H35 H 0.1534 0.0159 0.1489 0.045 Uiso 1 1 calc R . . . .
C36 C 0.12936(7) 0.8137(3) -0.10221(13) 0.0415(5) Uani 1 1 d . . . . .
H36 H 0.1509 0.8771 -0.1122 0.050 Uiso 1 1 calc R . . . .
C37 C 0.14285(7) 0.1298(3) 0.48493(14) 0.0432(5) Uani 1 1 d . . . . .
H37A H 0.1395 0.0607 0.4392 0.065 Uiso 1 1 calc GR . . . .
H37B H 0.1555 0.0741 0.5319 0.065 Uiso 1 1 calc GR . . . .
H37C H 0.1598 0.2167 0.4748 0.065 Uiso 1 1 calc GR . . . .
C38 C 0.01195(6) 0.5745(2) 0.27231(12) 0.0320(4) Uani 1 1 d . . . . .
H38 H -0.0107 0.6256 0.2866 0.038 Uiso 1 1 calc R . . . .
C39 C 0.15421(7) 0.4273(3) 0.21525(13) 0.0353(5) Uani 1 1 d . . . . .
H39 H 0.1545 0.5313 0.2319 0.042 Uiso 1 1 calc R . . . .
C44 C 0.18974(7) 0.2035(3) 0.17544(14) 0.0411(5) Uani 1 1 d . . . . .
H44 H 0.2137 0.1554 0.1654 0.049 Uiso 1 1 calc R . . . .
C45 C 0.10822(7) 0.7248(3) -0.16395(13) 0.0407(5) Uani 1 1 d . . . . .
H45 H 0.1158 0.7274 -0.2152 0.049 Uiso 1 1 calc R . . . .
C48 C 0.19066(7) 0.3589(3) 0.20042(14) 0.0406(5) Uani 1 1 d . . . . .
C49 C 0.22862(9) 0.4525(4) 0.2118(2) 0.0663(8) Uani 1 1 d . . . . .
C51 C 0.26808(9) 0.3791(4) 0.1988(2) 0.0760(9) Uani 1 1 d . . . . .
H51A H 0.2744 0.2939 0.2359 0.114 Uiso 1 1 calc GR . . . .
H51B H 0.2895 0.4559 0.2076 0.114 Uiso 1 1 calc GR . . . .
H51C H 0.2657 0.3406 0.1444 0.114 Uiso 1 1 calc GR . . . .
O5 O 0.26822(7) 0.0267(4) 0.1223(2) 0.1173(12) Uani 1 1 d . . . . .
O6 O 0.39547(5) -0.30428(18) 0.43523(8) 0.0403(4) Uani 1 1 d . . . . .
O7 O 0.42236(4) -0.39378(17) 0.11489(9) 0.0372(3) Uani 1 1 d . . . . .
H7 H 0.4200 -0.4858 0.1009 0.056 Uiso 1 1 calc GR . . . .
O8 O 0.41927(6) 0.30533(18) 0.06770(9) 0.0463(4) Uani 1 1 d . . . . .
N2 N 0.43057(5) 0.0467(2) 0.05242(10) 0.0317(4) Uani 1 1 d . . . . .
H2 H 0.4300 -0.0303 0.0192 0.038 Uiso 1 1 calc R . . . .
C3 C 0.40735(7) -0.2074(2) 0.30487(12) 0.0316(4) Uani 1 1 d . . . . .
H3A H 0.3851 -0.2625 0.2782 0.038 Uiso 1 1 calc R . . . .
C4 C 0.41969(6) -0.0879(2) 0.17552(11) 0.0280(4) Uani 1 1 d . . . . .
C7 C 0.42102(7) 0.1912(2) 0.02305(13) 0.0339(5) Uani 1 1 d . . . . .
C8 C 0.38268(6) -0.1715(2) 0.13371(11) 0.0279(4) Uani 1 1 d . . . . .
C10 C 0.44165(6) 0.0169(2) 0.13673(11) 0.0297(4) Uani 1 1 d . . . . .
C15 C 0.43274(7) 0.1192(3) -0.11767(13) 0.0389(5) Uani 1 1 d . . . . .
H15 H 0.4543 0.0548 -0.0959 0.047 Uiso 1 1 calc R . . . .
C18 C 0.47484(7) -0.0491(3) 0.38702(12) 0.0365(5) Uani 1 1 d . . . . .
H18 H 0.4975 0.0018 0.4148 0.044 Uiso 1 1 calc R . . . .
C19 C 0.41752(7) -0.2194(2) 0.38663(12) 0.0336(5) Uani 1 1 d . . . . .
C20 C 0.43095(6) -0.1104(2) 0.26054(11) 0.0281(4) Uani 1 1 d . . . . .
C21 C 0.46484(6) -0.0281(2) 0.30225(12) 0.0313(4) Uani 1 1 d . . . . .
C24 C 0.38499(6) -0.3273(2) 0.10795(11) 0.0302(4) Uani 1 1 d . . . . .
C26 C 0.47563(7) 0.0974(3) 0.17835(13) 0.0342(5) Uani 1 1 d . . . . .
H26 H 0.4904 0.1660 0.1506 0.041 Uiso 1 1 calc R . . . .
C28 C 0.45194(7) -0.1420(3) 0.42810(12) 0.0373(5) Uani 1 1 d . . . . .
H28 H 0.4590 -0.1546 0.4836 0.045 Uiso 1 1 calc R . . . .
C29 C 0.34962(7) -0.4081(3) 0.07745(13) 0.0390(5) Uani 1 1 d . . . . .
H29 H 0.3513 -0.5111 0.0603 0.047 Uiso 1 1 calc R . . . .
C31 C 0.41125(7) 0.2042(2) -0.06693(12) 0.0346(5) Uani 1 1 d . . . . .
C32 C 0.48693(6) 0.0749(3) 0.25936(13) 0.0352(5) Uani 1 1 d . . . . .
H32 H 0.5094 0.1281 0.2865 0.042 Uiso 1 1 calc R . . . .
C33 C 0.38981(8) 0.2232(3) -0.23319(14) 0.0460(6) Uani 1 1 d . . . . .
H33 H 0.3822 0.2276 -0.2889 0.055 Uiso 1 1 calc R . . . .
C34 C 0.37959(7) 0.3022(3) -0.10026(14) 0.0411(5) Uani 1 1 d . . . . .
H34 H 0.3658 0.3623 -0.0668 0.049 Uiso 1 1 calc R . . . .
C40 C 0.36861(8) 0.3103(3) -0.18334(14) 0.0463(6) Uani 1 1 d . . . . .
H40 H 0.3470 0.3741 -0.2056 0.056 Uiso 1 1 calc R . . . .
C41 C 0.30912(7) -0.1837(3) 0.09742(15) 0.0482(6) Uani 1 1 d . . . . .
C42 C 0.34494(7) -0.1031(3) 0.12732(13) 0.0395(5) Uani 1 1 d . . . . .
H42 H 0.3431 0.0006 0.1434 0.047 Uiso 1 1 calc R . . . .
C43 C 0.42195(8) 0.1307(3) -0.20069(14) 0.0447(6) Uani 1 1 d . . . . .
H43 H 0.4366 0.0753 -0.2346 0.054 Uiso 1 1 calc R . . . .
C46 C 0.31243(7) -0.3376(3) 0.07238(14) 0.0485(6) Uani 1 1 d . . . . .
H46 H 0.2890 -0.3932 0.0519 0.058 Uiso 1 1 calc R . . . .
C47 C 0.35597(8) -0.3585(3) 0.40003(15) 0.0489(6) Uani 1 1 d . . . . .
H47A H 0.3587 -0.4335 0.3585 0.073 Uiso 1 1 calc GR . . . .
H47B H 0.3399 -0.2715 0.3771 0.073 Uiso 1 1 calc GR . . . .
H47C H 0.3427 -0.4069 0.4409 0.073 Uiso 1 1 calc GR . . . .
C50 C 0.26931(9) -0.1066(5) 0.0970(2) 0.0727(9) Uani 1 1 d . . . . .
C52 C 0.23059(10) -0.1845(6) 0.0654(3) 0.1131(16) Uani 1 1 d . . . . .
H52A H 0.2305 -0.2113 0.0097 0.170 Uiso 1 1 calc GR . . . .
H52B H 0.2082 -0.1150 0.0698 0.170 Uiso 1 1 calc GR . . . .
H52C H 0.2278 -0.2779 0.0959 0.170 Uiso 1 1 calc GR . . . .


_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 C2 1.233(2) . ?
O2 C49 1.221(4) . ?
O3 C22 1.350(2) . ?
O4 C6 1.378(3) . ?
O4 C37 1.424(3) . ?
N1 C2 1.346(3) . ?
N1 C9 1.432(2) . ?
C1 C6 1.368(3) . ?
C1 C13 1.417(3) . ?
C2 C27 1.500(3) . ?
C5 C16 1.419(3) . ?
C5 C25 1.357(3) . ?
C6 C25 1.407(3) . ?
C9 C12 1.410(3) . ?
C9 C14 1.373(3) . ?
C11 C23 1.389(3) . ?
C11 C27 1.383(3) . ?
C12 C38 1.364(3) . ?
C13 C14 1.430(3) . ?
C13 C16 1.420(3) . ?
C14 C17 1.495(3) . ?
C16 C38 1.410(3) . ?
C17 C22 1.401(3) . ?
C17 C39 1.379(3) . ?
C22 C35 1.389(3) . ?
C23 C45 1.381(3) . ?
C27 C30 1.388(3) . ?
C30 C36 1.389(3) . ?
C35 C44 1.381(3) . ?
C36 C45 1.384(3) . ?
C39 C48 1.396(3) . ?
C44 C48 1.390(3) . ?
C48 C49 1.477(4) . ?
C49 C51 1.494(4) . ?
O5 C50 1.216(4) . ?
O6 C19 1.379(3) . ?
O6 C47 1.428(3) . ?
O7 C24 1.350(3) . ?
O8 C7 1.235(3) . ?
N2 C7 1.348(3) . ?
N2 C10 1.428(3) . ?
C3 C19 1.364(3) . ?
C3 C20 1.422(3) . ?
C4 C8 1.497(3) . ?
C4 C10 1.376(3) . ?
C4 C20 1.430(3) . ?
C7 C31 1.497(3) . ?
C8 C24 1.404(3) . ?
C8 C42 1.369(3) . ?
C10 C26 1.410(3) . ?
C15 C31 1.392(3) . ?
C15 C43 1.386(3) . ?
C18 C21 1.420(3) . ?
C18 C28 1.354(3) . ?
C19 C28 1.407(3) . ?
C20 C21 1.416(3) . ?
C21 C32 1.408(3) . ?
C24 C29 1.388(3) . ?
C26 C32 1.366(3) . ?
C29 C46 1.361(3) . ?
C31 C34 1.391(3) . ?
C33 C40 1.385(4) . ?
C33 C43 1.370(4) . ?
C34 C40 1.386(3) . ?
C41 C42 1.397(3) . ?
C41 C46 1.388(4) . ?
C41 C50 1.472(4) . ?
C50 C52 1.470(5) . ?

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
C6 O4 C37 117.09(15) . . ?
C2 N1 C9 122.82(16) . . ?
C6 C1 C13 120.01(19) . . ?
O1 C2 N1 122.44(18) . . ?
O1 C2 C27 122.44(18) . . ?
N1 C2 C27 115.11(17) . . ?
C25 C5 C16 121.52(19) . . ?
O4 C6 C25 114.43(17) . . ?
C1 C6 O4 124.49(19) . . ?
C1 C6 C25 121.09(19) . . ?
C12 C9 N1 117.92(17) . . ?
C14 C9 N1 120.50(17) . . ?
C14 C9 C12 121.58(18) . . ?
C27 C11 C23 120.1(2) . . ?
C38 C12 C9 119.82(19) . . ?
C1 C13 C14 121.52(18) . . ?
C1 C13 C16 119.29(17) . . ?
C16 C13 C14 119.11(18) . . ?
C9 C14 C13 119.15(17) . . ?
C9 C14 C17 121.52(17) . . ?
C13 C14 C17 119.20(17) . . ?
C5 C16 C13 118.31(19) . . ?
C38 C16 C5 122.30(18) . . ?
C38 C16 C13 119.38(17) . . ?
C22 C17 C14 121.04(17) . . ?
C39 C17 C14 120.41(18) . . ?
C39 C17 C22 118.48(18) . . ?
O3 C22 C17 117.58(17) . . ?
O3 C22 C35 122.44(19) . . ?
C35 C22 C17 119.98(19) . . ?
C45 C23 C11 120.1(2) . . ?
C5 C25 C6 119.74(18) . . ?
C11 C27 C2 122.01(18) . . ?
C11 C27 C30 119.75(19) . . ?
C30 C27 C2 118.22(18) . . ?
C27 C30 C36 120.0(2) . . ?
C44 C35 C22 120.5(2) . . ?
C45 C36 C30 120.0(2) . . ?
C12 C38 C16 120.96(19) . . ?
C17 C39 C48 122.2(2) . . ?
C35 C44 C48 120.6(2) . . ?
C23 C45 C36 120.0(2) . . ?
C39 C48 C49 119.5(2) . . ?
C44 C48 C39 118.2(2) . . ?
C44 C48 C49 122.3(2) . . ?
O2 C49 C48 120.4(3) . . ?
O2 C49 C51 119.6(3) . . ?
C48 C49 C51 120.0(3) . . ?
C19 O6 C47 117.39(17) . . ?
C7 N2 C10 122.38(17) . . ?
C19 C3 C20 119.7(2) . . ?
C10 C4 C8 122.85(17) . . ?
C10 C4 C20 118.75(18) . . ?
C20 C4 C8 118.26(17) . . ?
O8 C7 N2 122.06(19) . . ?
O8 C7 C31 121.91(19) . . ?
N2 C7 C31 115.99(18) . . ?
C24 C8 C4 121.13(18) . . ?
C42 C8 C4 120.40(18) . . ?
C42 C8 C24 118.13(19) . . ?
C4 C10 N2 120.52(18) . . ?
C4 C10 C26 121.51(18) . . ?
C26 C10 N2 117.97(18) . . ?
C43 C15 C31 119.8(2) . . ?
C28 C18 C21 121.2(2) . . ?
O6 C19 C28 114.63(18) . . ?
C3 C19 O6 124.1(2) . . ?
C3 C19 C28 121.31(19) . . ?
C3 C20 C4 121.16(18) . . ?
C21 C20 C3 119.23(18) . . ?
C21 C20 C4 119.51(18) . . ?
C20 C21 C18 118.56(19) . . ?
C32 C21 C18 121.93(19) . . ?
C32 C21 C20 119.48(18) . . ?
O7 C24 C8 117.62(18) . . ?
O7 C24 C29 122.26(19) . . ?
C29 C24 C8 120.12(19) . . ?
C32 C26 C10 120.07(19) . . ?
C18 C28 C19 119.85(19) . . ?
C46 C29 C24 120.5(2) . . ?
C15 C31 C7 121.6(2) . . ?
C34 C31 C7 118.94(19) . . ?
C34 C31 C15 119.5(2) . . ?
C26 C32 C21 120.6(2) . . ?
C43 C33 C40 120.2(2) . . ?
C40 C34 C31 120.1(2) . . ?
C33 C40 C34 119.9(2) . . ?
C42 C41 C50 119.5(3) . . ?
C46 C41 C42 118.2(2) . . ?
C46 C41 C50 122.2(2) . . ?
C8 C42 C41 122.2(2) . . ?
C33 C43 C15 120.4(2) . . ?
C29 C46 C41 120.7(2) . . ?
O5 C50 C41 119.4(3) . . ?
O5 C50 C52 118.6(3) . . ?
C52 C50 C41 122.1(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 1.515
_oxdiff_exptl_absorpt_empirical_full_min 0.728
