# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1975049'
loop_
_audit_author_name
_audit_author_address
'Ahmad Husain'
;DAV University Jalandhar
India
;
_audit_update_record             
;
2020-12-27 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;
_audit_creation_date             2020-01-02
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H20 N4 O4'
_chemical_formula_sum            'C36 H20 N4 O4'
_chemical_formula_weight         572.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.1438(7)
_cell_length_b                   17.2839(10)
_cell_length_c                   17.6953(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.028(6)
_cell_angle_gamma                90
_cell_volume                     3900.1(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    6382
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      22.8270
_cell_measurement_theta_min      3.4060
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33236
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         3.195
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  61.00   0.50   20.00    --   -9.95  15.00  91.00  176
  2  ω    -38.00 -13.00   0.50   20.00    --   -9.95 -15.00 -79.00   50
  3  ω     14.00  39.00   0.50   20.00    --   10.22  15.00  91.00   50
  4  ω    -62.00  22.00   0.50   20.00    --   10.22 -15.00 -79.00  168
  5  ω    -55.00  -3.00   0.50   20.00    --   -9.95 125.00-180.00  104
  6  ω    -15.00  11.00   0.50   20.00    --   -9.95  38.00 150.00   52
  7  ω    -46.00 -21.00   0.50   20.00    --   -9.95 125.00 -30.00   50
  8  ω    -72.00  14.00   0.50   20.00    --   -9.95 -77.00 120.00  172
  9  ω     18.00  45.00   0.50   20.00    --   10.22  38.00  30.00   54
 10  ω      3.00  28.00   0.50   20.00    --   10.22-125.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0069397000
_diffrn_orient_matrix_UB_12      -0.0080422000
_diffrn_orient_matrix_UB_13      0.0402356000
_diffrn_orient_matrix_UB_21      0.0551057000
_diffrn_orient_matrix_UB_22      -0.0011812000
_diffrn_orient_matrix_UB_23      0.0045941000
_diffrn_orient_matrix_UB_31      0.0029918000
_diffrn_orient_matrix_UB_32      0.0402288000
_diffrn_orient_matrix_UB_33      0.0081725000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3143
_reflns_number_total             8322
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1990
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      0.866
_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)+(0.0665P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C18(H18), C35(H35), C22(H22), C44(H44), C33(H33), C53(H53),
 C43(H43), C17(H17), C47(H47), C7(H7), C30(H30), C46(H46), C40(H40), C10(H10),
 C27(H27), C11(H11), C8(H8), C38(H38), C28(H28), C4(H4), C54(H54), C36(H36),
 C31(H31), C32(H32), C2(H2), C5(H5), C41(H41), C37(H37), C1(H1)
;
_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 0.84006(15) 0.66737(10) 0.48593(11) 0.0587(6) Uani 1 1 d . . . . .
O3 O 0.21529(15) 0.62958(11) 0.51459(10) 0.0577(6) Uani 1 1 d . . . . .
O6 O 1.18543(15) 0.52306(10) 1.00685(11) 0.0578(6) Uani 1 1 d . . . . .
O4 O 0.32256(15) 0.80333(13) 0.35797(13) 0.0764(7) Uani 1 1 d . . . . .
N3 N 0.26727(17) 0.71378(13) 0.43273(13) 0.0486(6) Uani 1 1 d . . . . .
O5 O 1.30360(15) 0.32538(13) 0.88249(13) 0.0788(7) Uani 1 1 d . . . . .
N2 N 0.78891(17) 0.58788(13) 0.57189(12) 0.0494(6) Uani 1 1 d . . . . .
N6 N 1.24285(17) 0.42732(13) 0.93896(12) 0.0490(6) Uani 1 1 d . . . . .
O2 O 0.73452(16) 0.49801(13) 0.64666(13) 0.0860(8) Uani 1 1 d . . . . .
N4 N -0.36744(19) 0.86823(16) 0.27210(15) 0.0631(7) Uani 1 1 d . . . . .
N1 N 1.4301(2) 0.46947(18) 0.75888(15) 0.0679(8) Uani 1 1 d . . . . .
C13 C 0.6593(2) 0.66970(15) 0.48424(15) 0.0419(7) Uani 1 1 d . . . . .
C19 C 0.3962(2) 0.62785(15) 0.51587(15) 0.0420(7) Uani 1 1 d . . . . .
N5 N 0.6013(2) 0.29282(17) 0.78172(15) 0.0640(7) Uani 1 1 d . . . . .
C20 C 0.4759(2) 0.66160(15) 0.48646(14) 0.0409(7) Uani 1 1 d . . . . .
C14 C 0.5795(2) 0.63605(15) 0.51397(15) 0.0420(7) Uani 1 1 d . . . . .
C39 C 0.8155(2) 0.33200(16) 0.82825(15) 0.0443(7) Uani 1 1 d . . . . .
C34 C -0.1566(2) 0.82091(16) 0.32102(15) 0.0434(7) Uani 1 1 d . . . . .
C49 C 1.4306(2) 0.41585(16) 0.94545(15) 0.0458(7) Uani 1 1 d . . . . .
C42 C 0.9286(2) 0.35486(16) 0.85556(16) 0.0454(7) Uani 1 1 d . . . . .
C21 C 0.4534(2) 0.72139(16) 0.43129(16) 0.0467(7) Uani 1 1 d . . . . .
C51 C 1.3663(2) 0.52468(17) 1.00971(15) 0.0453(7) Uani 1 1 d . . . . .
C50 C 1.4493(2) 0.48493(16) 0.98871(15) 0.0439(7) Uani 1 1 d . . . . .
C6 C 1.1045(2) 0.52657(16) 0.66887(15) 0.0437(7) Uani 1 1 d . . . . .
C52 C 1.2588(2) 0.49380(17) 0.98663(16) 0.0471(8) Uani 1 1 d . . . . .
C29 C -0.0450(2) 0.79283(17) 0.34869(15) 0.0447(7) Uani 1 1 d . . . . .
C12 C 0.7692(2) 0.64331(16) 0.51246(16) 0.0478(8) Uani 1 1 d . . . . .
C26 C 0.1608(2) 0.74098(17) 0.40435(16) 0.0468(7) Uani 1 1 d . . . . .
C3 C 1.2174(2) 0.50477(17) 0.70177(16) 0.0465(7) Uani 1 1 d . . . . .
C25 C 0.2859(2) 0.65500(16) 0.48917(16) 0.0466(7) Uani 1 1 d . . . . .
C45 C 1.1359(2) 0.40145(17) 0.91004(16) 0.0471(7) Uani 1 1 d . . . . .
C24 C 0.3446(2) 0.75049(18) 0.40313(17) 0.0531(8) Uani 1 1 d . . . . .
C15 C 0.6021(2) 0.57677(16) 0.57017(15) 0.0460(7) Uani 1 1 d . . . . .
C9 C 0.8972(2) 0.56585(17) 0.60477(16) 0.0483(7) Uani 1 1 d . . . . .
C48 C 1.3238(2) 0.38475(19) 0.91972(17) 0.0546(8) Uani 1 1 d . . . . .
C23 C 0.6351(2) 0.72694(15) 0.42922(15) 0.0522(8) Uani 1 1 d . . . . .
H23 H 0.687968 0.748482 0.409297 0.063 Uiso 1 1 calc R U . . .
C18 C 0.4193(2) 0.57046(15) 0.57065(15) 0.0527(8) Uani 1 1 d . . . . .
H18 H 0.366049 0.547959 0.589432 0.063 Uiso 1 1 calc R U . . .
C35 C -0.2278(2) 0.78114(16) 0.26622(16) 0.0552(8) Uani 1 1 d . . . . .
H35 H -0.206980 0.737042 0.243871 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5319(2) 0.75350(16) 0.40254(16) 0.0548(8) Uani 1 1 d . . . . .
H22 H 0.516650 0.792699 0.365512 0.066 Uiso 1 1 calc R U . . .
C44 C 1.1009(2) 0.33603(17) 0.93886(16) 0.0554(8) Uani 1 1 d . . . . .
H44 H 1.146326 0.307133 0.976922 0.067 Uiso 1 1 calc R U . . .
C33 C -0.1922(2) 0.88594(17) 0.35014(16) 0.0568(8) Uani 1 1 d . . . . .
H33 H -0.146616 0.915729 0.387252 0.068 Uiso 1 1 calc R U . . .
C16 C 0.7107(2) 0.55023(19) 0.60003(17) 0.0570(8) Uani 1 1 d . . . . .
C53 C 1.3863(2) 0.59172(16) 1.05233(16) 0.0543(8) Uani 1 1 d . . . . .
H53 H 1.331857 0.617602 1.066663 0.065 Uiso 1 1 calc R U . . .
C43 C 0.9986(2) 0.31289(16) 0.91165(16) 0.0555(8) Uani 1 1 d . . . . .
H43 H 0.975824 0.267970 0.931386 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5232(2) 0.54549(16) 0.59855(15) 0.0573(8) Uani 1 1 d . . . . .
H17 H 0.538595 0.507323 0.636667 0.069 Uiso 1 1 calc R U . . .
C47 C 0.9662(2) 0.42076(17) 0.82649(16) 0.0582(8) Uani 1 1 d . . . . .
H47 H 0.921247 0.449935 0.788374 0.070 Uiso 1 1 calc R U . . .
C7 C 1.0605(2) 0.59152(16) 0.69390(15) 0.0532(8) Uani 1 1 d . . . . .
H7 H 1.101045 0.622312 0.732891 0.064 Uiso 1 1 calc R U . . .
C30 C 0.0286(2) 0.83612(16) 0.40085(17) 0.0580(8) Uani 1 1 d . . . . .
H30 H 0.009091 0.883692 0.417496 0.070 Uiso 1 1 calc R U . . .
C46 C 1.0689(2) 0.44351(17) 0.85324(16) 0.0576(8) Uani 1 1 d . . . . .
H46 H 1.093032 0.487491 0.832805 0.069 Uiso 1 1 calc R U . . .
C40 C 0.7782(2) 0.26355(17) 0.84829(16) 0.0566(8) Uani 1 1 d . . . . .
H40 H 0.824165 0.228119 0.878163 0.068 Uiso 1 1 calc R U . . .
C10 C 0.9379(2) 0.50202(16) 0.57883(16) 0.0578(8) Uani 1 1 d . . . . .
H10 H 0.896715 0.471755 0.539653 0.069 Uiso 1 1 calc R U . . .
C27 C 0.0896(2) 0.69771(17) 0.35181(16) 0.0599(8) Uani 1 1 d . . . . .
H27 H 0.109822 0.650728 0.334371 0.072 Uiso 1 1 calc R U . . .
C11 C 1.0415(2) 0.48220(16) 0.61130(17) 0.0587(8) Uani 1 1 d . . . . .
H11 H 1.069149 0.438011 0.593855 0.070 Uiso 1 1 calc R U . . .
C8 C 0.9573(2) 0.61124(17) 0.66180(16) 0.0551(8) Uani 1 1 d . . . . .
H8 H 0.928724 0.655206 0.678885 0.066 Uiso 1 1 calc R U . . .
C38 C 0.7432(2) 0.38006(18) 0.78387(17) 0.0603(8) Uani 1 1 d . . . . .
H38 H 0.764380 0.427531 0.768191 0.072 Uiso 1 1 calc R U . . .
C28 C -0.0121(2) 0.72368(18) 0.32468(17) 0.0605(9) Uani 1 1 d . . . . .
H28 H -0.059485 0.693534 0.289184 0.073 Uiso 1 1 calc R U . . .
C4 C 1.2568(2) 0.43447(18) 0.69001(17) 0.0594(8) Uani 1 1 d . . . . .
H4 H 1.212826 0.396630 0.662332 0.071 Uiso 1 1 calc R U . . .
C54 C 1.5121(2) 0.37887(17) 0.92579(16) 0.0572(8) Uani 1 1 d . . . . .
H54 H 1.499694 0.333191 0.897263 0.069 Uiso 1 1 calc R U . . .
C36 C -0.3314(2) 0.80564(19) 0.24326(17) 0.0634(9) Uani 1 1 d . . . . .
H36 H -0.377952 0.776841 0.205802 0.076 Uiso 1 1 calc R U . . .
C31 C 0.1300(2) 0.81050(17) 0.42872(16) 0.0596(9) Uani 1 1 d . . . . .
H31 H 0.177734 0.840468 0.464179 0.072 Uiso 1 1 calc R U . . .
C32 C -0.2963(3) 0.90743(17) 0.32434(18) 0.0639(9) Uani 1 1 d . . . . .
H32 H -0.317942 0.952291 0.344909 0.077 Uiso 1 1 calc R U . . .
C2 C 1.2859(2) 0.55671(18) 0.74337(17) 0.0620(9) Uani 1 1 d . . . . .
H2 H 1.262588 0.605457 0.753718 0.074 Uiso 1 1 calc R U . . .
C5 C 1.3614(3) 0.41906(19) 0.71885(18) 0.0682(9) Uani 1 1 d . . . . .
H5 H 1.385844 0.370261 0.709804 0.082 Uiso 1 1 calc R U . . .
C41 C 0.6732(3) 0.24628(19) 0.82480(18) 0.0645(9) Uani 1 1 d . . . . .
H41 H 0.650891 0.198969 0.840002 0.077 Uiso 1 1 calc R U . . .
C37 C 0.6392(3) 0.3593(2) 0.76186(17) 0.0687(9) Uani 1 1 d . . . . .
H37 H 0.592410 0.393789 0.731244 0.082 Uiso 1 1 calc R U . . .
C1 C 1.3899(3) 0.5374(2) 0.77027(17) 0.0706(10) Uani 1 1 d . . . . .
H1 H 1.434886 0.574554 0.798278 0.085 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 C12 1.214(3) . ?
O3 C25 1.208(3) . ?
O6 C52 1.217(3) . ?
O4 C24 1.202(3) . ?
N3 C26 1.446(3) . ?
N3 C25 1.404(3) . ?
N3 C24 1.403(3) . ?
O5 C48 1.214(3) . ?
N2 C12 1.399(3) . ?
N2 C9 1.452(3) . ?
N2 C16 1.406(3) . ?
N6 C52 1.411(3) . ?
N6 C45 1.446(3) . ?
N6 C48 1.402(3) . ?
O2 C16 1.212(3) . ?
N4 C36 1.331(3) . ?
N4 C32 1.330(3) . ?
N1 C5 1.329(3) . ?
N1 C1 1.323(3) . ?
C13 C14 1.408(3) . ?
C13 C12 1.481(4) . ?
C13 C23 1.370(3) . ?
C19 C20 1.404(3) . ?
C19 C25 1.488(4) . ?
C19 C18 1.369(3) . ?
N5 C41 1.331(3) . ?
N5 C37 1.333(3) . ?
C20 C14 1.402(3) . ?
C20 C21 1.403(3) . ?
C14 C15 1.408(3) . ?
C39 C42 1.500(4) . ?
C39 C40 1.360(3) . ?
C39 C38 1.359(3) . ?
C34 C29 1.509(4) . ?
C34 C35 1.360(3) . ?
C34 C33 1.366(3) . ?
C49 C50 1.407(3) . ?
C49 C48 1.468(4) . ?
C49 C54 1.363(3) . ?
C42 C43 1.384(3) . ?
C42 C47 1.389(3) . ?
C21 C24 1.483(4) . ?
C21 C22 1.374(3) . ?
C51 C50 1.413(3) . ?
C51 C52 1.472(4) . ?
C51 C53 1.373(3) . ?
C50 C50 1.397(5) 3_867 ?
C6 C3 1.504(4) . ?
C6 C7 1.384(3) . ?
C6 C11 1.379(3) . ?
C29 C30 1.384(3) . ?
C29 C28 1.373(3) . ?
C26 C27 1.370(3) . ?
C26 C31 1.370(3) . ?
C3 C4 1.357(3) . ?
C3 C2 1.356(3) . ?
C45 C44 1.365(3) . ?
C45 C46 1.373(3) . ?
C15 C16 1.470(4) . ?
C15 C17 1.368(3) . ?
C9 C10 1.354(3) . ?
C9 C8 1.368(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.401(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.403(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(4) . ?
C22 H22 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.373(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.384(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.393(4) 3_867 ?
C43 H43 0.9300 . ?
C17 H17 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.375(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(4) . ?
C46 H46 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.374(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(4) . ?
C11 H11 0.9300 . ?
C8 H8 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.376(4) . ?
C28 H28 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.372(4) . ?
C54 H54 0.9300 . ?
C36 H36 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.375(4) . ?
C5 H5 0.9300 . ?
C41 H41 0.9300 . ?
C37 H37 0.9300 . ?
C1 H1 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 N3 C26 118.0(2) . . ?
C24 N3 C26 116.8(2) . . ?
C24 N3 C25 125.2(2) . . ?
C12 N2 C9 117.8(2) . . ?
C12 N2 C16 124.4(2) . . ?
C16 N2 C9 117.8(2) . . ?
C52 N6 C45 117.0(2) . . ?
C48 N6 C52 124.1(2) . . ?
C48 N6 C45 118.8(2) . . ?
C32 N4 C36 115.1(3) . . ?
C1 N1 C5 114.7(3) . . ?
C14 C13 C12 120.0(2) . . ?
C23 C13 C14 119.9(3) . . ?
C23 C13 C12 120.1(3) . . ?
C20 C19 C25 120.6(2) . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 C25 119.0(3) . . ?
C41 N5 C37 114.4(3) . . ?
C14 C20 C19 119.3(2) . . ?
C14 C20 C21 119.8(2) . . ?
C21 C20 C19 120.9(3) . . ?
C13 C14 C15 121.0(3) . . ?
C20 C14 C13 119.3(2) . . ?
C20 C14 C15 119.7(2) . . ?
C40 C39 C42 122.4(3) . . ?
C38 C39 C42 121.6(3) . . ?
C38 C39 C40 115.9(3) . . ?
C35 C34 C29 121.0(3) . . ?
C35 C34 C33 116.4(3) . . ?
C33 C34 C29 122.5(3) . . ?
C50 C49 C48 120.4(3) . . ?
C54 C49 C50 119.5(3) . . ?
C54 C49 C48 120.0(3) . . ?
C43 C42 C39 121.8(3) . . ?
C43 C42 C47 117.4(3) . . ?
C47 C42 C39 120.7(3) . . ?
C20 C21 C24 120.5(3) . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 C24 119.2(3) . . ?
C50 C51 C52 120.0(3) . . ?
C53 C51 C50 119.8(3) . . ?
C53 C51 C52 120.1(3) . . ?
C49 C50 C51 120.8(2) . . ?
C50 C50 C49 120.0(3) 3_867 . ?
C50 C50 C51 119.2(3) 3_867 . ?
C7 C6 C3 121.9(3) . . ?
C11 C6 C3 120.4(3) . . ?
C11 C6 C7 117.7(3) . . ?
O6 C52 N6 120.1(3) . . ?
O6 C52 C51 122.9(3) . . ?
N6 C52 C51 117.0(3) . . ?
C30 C29 C34 120.7(3) . . ?
C28 C29 C34 122.3(3) . . ?
C28 C29 C30 117.0(3) . . ?
O1 C12 N2 120.3(3) . . ?
O1 C12 C13 122.8(3) . . ?
N2 C12 C13 116.9(3) . . ?
C27 C26 N3 120.1(3) . . ?
C27 C26 C31 119.2(3) . . ?
C31 C26 N3 120.7(3) . . ?
C4 C3 C6 122.9(3) . . ?
C2 C3 C6 120.5(3) . . ?
C2 C3 C4 116.6(3) . . ?
O3 C25 N3 120.7(3) . . ?
O3 C25 C19 123.0(3) . . ?
N3 C25 C19 116.3(2) . . ?
C44 C45 N6 120.7(3) . . ?
C44 C45 C46 119.9(3) . . ?
C46 C45 N6 119.4(3) . . ?
O4 C24 N3 120.8(3) . . ?
O4 C24 C21 122.6(3) . . ?
N3 C24 C21 116.6(3) . . ?
C14 C15 C16 120.1(3) . . ?
C17 C15 C14 119.8(3) . . ?
C17 C15 C16 120.1(3) . . ?
C10 C9 N2 120.5(3) . . ?
C10 C9 C8 120.8(3) . . ?
C8 C9 N2 118.7(3) . . ?
O5 C48 N6 119.7(3) . . ?
O5 C48 C49 123.0(3) . . ?
N6 C48 C49 117.2(3) . . ?
C13 C23 H23 119.5 . . ?
C13 C23 C22 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.6 . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0(3) . . ?
C43 C44 H44 120.0 . . ?
C34 C33 H33 120.1 . . ?
C34 C33 C32 119.9(3) . . ?
C32 C33 H33 120.1 . . ?
N2 C16 C15 117.3(3) . . ?
O2 C16 N2 119.7(3) . . ?
O2 C16 C15 123.1(3) . . ?
C51 C53 H53 119.9 . . ?
C51 C53 C54 120.3(3) . 3_867 ?
C54 C53 H53 119.9 3_867 . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.2 . . ?
C15 C17 C18 120.6(3) . . ?
C15 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C42 C47 H47 119.5 . . ?
C46 C47 C42 121.0(3) . . ?
C46 C47 H47 119.5 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.5 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(3) . . ?
C31 C30 H30 119.2 . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C6 C11 C10 121.5(3) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C39 C38 H38 119.6 . . ?
C39 C38 C37 120.8(3) . . ?
C37 C38 H38 119.6 . . ?
C29 C28 C27 121.8(3) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C49 C54 C53 121.2(3) . 3_867 ?
C49 C54 H54 119.4 . . ?
C53 C54 H54 119.4 3_867 . ?
N4 C36 C35 123.4(3) . . ?
N4 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C26 C31 C30 120.2(3) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
N4 C32 C33 124.4(3) . . ?
N4 C32 H32 117.8 . . ?
C33 C32 H32 117.8 . . ?
C3 C2 H2 119.9 . . ?
C3 C2 C1 120.1(3) . . ?
C1 C2 H2 119.9 . . ?
N1 C5 C4 124.1(3) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N5 C41 C40 124.3(3) . . ?
N5 C41 H41 117.9 . . ?
C40 C41 H41 117.9 . . ?
N5 C37 C38 124.0(3) . . ?
N5 C37 H37 118.0 . . ?
C38 C37 H37 118.0 . . ?
N1 C1 C2 124.2(3) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C35 H35 O5 0.93 2.53 3.168(4) 126.1 3_666 yes
C44 H44 O1 0.93 2.50 3.220(3) 134.6 2_746 yes
C10 H10 O3 0.93 2.34 3.216(3) 157.1 3_666 yes
C38 H38 O2 0.93 2.42 3.151(4) 135.5 . yes
C31 H31 O6 0.93 2.47 3.198(4) 135.1 4_475 yes
C2 H2 O4 0.93 2.41 3.118(4) 132.9 4_676 yes
C37 H37 N1 0.93 2.65 3.333(4) 131.1 1_455 yes

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
N3 C26 C27 C28 -180.0(3) . . . . ?
N3 C26 C31 C30 179.5(3) . . . . ?
N2 C9 C10 C11 -179.9(2) . . . . ?
N2 C9 C8 C7 -179.9(2) . . . . ?
N6 C45 C44 C43 179.0(2) . . . . ?
N6 C45 C46 C47 -178.4(2) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C13 C14 C15 C17 179.5(2) . . . . ?
C13 C23 C22 C21 -0.6(4) . . . . ?
C19 C20 C14 C13 179.8(2) . . . . ?
C19 C20 C14 C15 0.4(4) . . . . ?
C19 C20 C21 C24 0.3(4) . . . . ?
C19 C20 C21 C22 -179.5(2) . . . . ?
C19 C18 C17 C15 -1.5(4) . . . . ?
C20 C19 C25 O3 -177.5(3) . . . . ?
C20 C19 C25 N3 1.4(4) . . . . ?
C20 C19 C18 C17 0.7(4) . . . . ?
C20 C14 C15 C16 -179.3(2) . . . . ?
C20 C14 C15 C17 -1.2(4) . . . . ?
C20 C21 C24 O4 177.4(3) . . . . ?
C20 C21 C24 N3 -1.8(4) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C14 C13 C12 O1 176.0(2) . . . . ?
C14 C13 C12 N2 -3.6(4) . . . . ?
C14 C13 C23 C22 0.8(4) . . . . ?
C14 C20 C21 C24 -178.4(2) . . . . ?
C14 C20 C21 C22 1.8(4) . . . . ?
C14 C15 C16 N2 1.8(4) . . . . ?
C14 C15 C16 O2 -177.8(3) . . . . ?
C14 C15 C17 C18 1.7(4) . . . . ?
C39 C42 C43 C44 -177.1(2) . . . . ?
C39 C42 C47 C46 177.7(3) . . . . ?
C39 C40 C41 N5 0.3(5) . . . . ?
C39 C38 C37 N5 0.3(5) . . . . ?
C34 C29 C30 C31 178.0(3) . . . . ?
C34 C29 C28 C27 -178.4(3) . . . . ?
C34 C35 C36 N4 0.3(5) . . . . ?
C34 C33 C32 N4 0.6(5) . . . . ?
C42 C39 C40 C41 177.2(3) . . . . ?
C42 C39 C38 C37 -177.5(3) . . . . ?
C42 C47 C46 C45 -0.6(4) . . . . ?
C21 C20 C14 C13 -1.5(4) . . . . ?
C21 C20 C14 C15 179.1(2) . . . . ?
C50 C49 C48 O5 -179.8(3) . . . . ?
C50 C49 C48 N6 1.0(4) . . . . ?
C50 C49 C54 C53 -0.1(4) . . . 3_867 ?
C50 C51 C52 O6 175.6(3) . . . . ?
C50 C51 C52 N6 -4.4(4) . . . . ?
C50 C51 C53 C54 0.7(4) . . . 3_867 ?
C6 C3 C4 C5 177.3(3) . . . . ?
C6 C3 C2 C1 -177.1(3) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C52 N6 C45 C44 -107.8(3) . . . . ?
C52 N6 C45 C46 71.9(3) . . . . ?
C52 N6 C48 O5 175.2(3) . . . . ?
C52 N6 C48 C49 -5.6(4) . . . . ?
C52 C51 C50 C49 0.2(4) . . . . ?
C52 C51 C50 C50 -179.9(3) . . . 3_867 ?
C52 C51 C53 C54 -179.9(2) . . . 3_867 ?
C29 C34 C35 C36 177.4(3) . . . . ?
C29 C34 C33 C32 -177.9(3) . . . . ?
C29 C30 C31 C26 0.7(5) . . . . ?
C12 N2 C9 C10 -96.3(3) . . . . ?
C12 N2 C9 C8 83.1(3) . . . . ?
C12 N2 C16 O2 173.3(3) . . . . ?
C12 N2 C16 C15 -6.3(4) . . . . ?
C12 C13 C14 C20 -179.8(2) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C12 C13 C23 C22 -179.1(2) . . . . ?
C26 N3 C25 O3 -2.0(4) . . . . ?
C26 N3 C25 C19 179.1(2) . . . . ?
C26 N3 C24 O4 1.9(4) . . . . ?
C26 N3 C24 C21 -178.9(2) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C3 C6 C7 C8 178.7(3) . . . . ?
C3 C6 C11 C10 -178.6(3) . . . . ?
C3 C4 C5 N1 -0.1(5) . . . . ?
C3 C2 C1 N1 -0.5(5) . . . . ?
C25 N3 C26 C27 -76.7(3) . . . . ?
C25 N3 C26 C31 104.1(3) . . . . ?
C25 N3 C24 O4 -175.8(3) . . . . ?
C25 N3 C24 C21 3.4(4) . . . . ?
C25 C19 C20 C14 178.6(2) . . . . ?
C25 C19 C20 C21 -0.1(4) . . . . ?
C25 C19 C18 C17 -178.0(2) . . . . ?
C45 N6 C52 O6 5.9(4) . . . . ?
C45 N6 C52 C51 -174.1(2) . . . . ?
C45 N6 C48 O5 -3.4(4) . . . . ?
C45 N6 C48 C49 175.8(2) . . . . ?
C45 C44 C43 C42 -0.6(4) . . . . ?
C24 N3 C26 C27 105.3(3) . . . . ?
C24 N3 C26 C31 -73.8(3) . . . . ?
C24 N3 C25 O3 175.8(2) . . . . ?
C24 N3 C25 C19 -3.2(4) . . . . ?
C24 C21 C22 C23 179.4(2) . . . . ?
C9 N2 C12 O1 5.3(4) . . . . ?
C9 N2 C12 C13 -175.1(2) . . . . ?
C9 N2 C16 O2 -4.4(4) . . . . ?
C9 N2 C16 C15 175.9(2) . . . . ?
C9 C10 C11 C6 -0.7(4) . . . . ?
C48 N6 C52 O6 -172.8(2) . . . . ?
C48 N6 C52 C51 7.2(4) . . . . ?
C48 N6 C45 C44 70.9(3) . . . . ?
C48 N6 C45 C46 -109.4(3) . . . . ?
C48 C49 C50 C51 1.5(4) . . . . ?
C48 C49 C50 C50 -178.4(3) . . . 3_867 ?
C48 C49 C54 C53 178.3(3) . . . 3_867 ?
C23 C13 C14 C20 0.2(4) . . . . ?
C23 C13 C14 C15 179.6(2) . . . . ?
C23 C13 C12 O1 -4.0(4) . . . . ?
C23 C13 C12 N2 176.4(2) . . . . ?
C18 C19 C20 C14 -0.2(4) . . . . ?
C18 C19 C20 C21 -178.9(2) . . . . ?
C18 C19 C25 O3 1.3(4) . . . . ?
C18 C19 C25 N3 -179.8(2) . . . . ?
C35 C34 C29 C30 176.0(3) . . . . ?
C35 C34 C29 C28 -4.9(4) . . . . ?
C35 C34 C33 C32 0.9(4) . . . . ?
C22 C21 C24 O4 -2.8(4) . . . . ?
C22 C21 C24 N3 178.0(2) . . . . ?
C44 C45 C46 C47 1.3(4) . . . . ?
C33 C34 C29 C30 -5.4(4) . . . . ?
C33 C34 C29 C28 173.8(3) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C16 N2 C12 O1 -172.4(3) . . . . ?
C16 N2 C12 C13 7.2(4) . . . . ?
C16 N2 C9 C10 81.6(3) . . . . ?
C16 N2 C9 C8 -99.0(3) . . . . ?
C16 C15 C17 C18 179.8(3) . . . . ?
C53 C51 C50 C49 179.6(2) . . . . ?
C53 C51 C50 C50 -0.5(5) . . . 3_867 ?
C53 C51 C52 O6 -3.7(4) . . . . ?
C53 C51 C52 N6 176.3(2) . . . . ?
C43 C42 C47 C46 -0.6(4) . . . . ?
C17 C15 C16 N2 -176.3(2) . . . . ?
C17 C15 C16 O2 4.1(5) . . . . ?
C47 C42 C43 C44 1.2(4) . . . . ?
C7 C6 C3 C4 166.6(3) . . . . ?
C7 C6 C3 C2 -15.4(4) . . . . ?
C7 C6 C11 C10 0.6(4) . . . . ?
C30 C29 C28 C27 0.7(4) . . . . ?
C46 C45 C44 C43 -0.7(4) . . . . ?
C40 C39 C42 C43 -9.5(4) . . . . ?
C40 C39 C42 C47 172.2(3) . . . . ?
C40 C39 C38 C37 0.4(4) . . . . ?
C10 C9 C8 C7 -0.5(4) . . . . ?
C27 C26 C31 C30 0.3(4) . . . . ?
C11 C6 C3 C4 -14.3(4) . . . . ?
C11 C6 C3 C2 163.7(3) . . . . ?
C11 C6 C7 C8 -0.4(4) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C38 C39 C42 C43 168.2(3) . . . . ?
C38 C39 C42 C47 -10.0(4) . . . . ?
C38 C39 C40 C41 -0.7(4) . . . . ?
C28 C29 C30 C31 -1.2(4) . . . . ?
C4 C3 C2 C1 1.0(4) . . . . ?
C54 C49 C50 C51 179.8(2) . . . . ?
C54 C49 C50 C50 -0.1(5) . . . 3_867 ?
C54 C49 C48 O5 1.9(5) . . . . ?
C54 C49 C48 N6 -177.3(2) . . . . ?
C36 N4 C32 C33 -1.6(4) . . . . ?
C31 C26 C27 C28 -0.8(4) . . . . ?
C32 N4 C36 C35 1.2(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C5 N1 C1 C2 -0.4(5) . . . . ?
C41 N5 C37 C38 -0.7(4) . . . . ?
C37 N5 C41 C40 0.4(4) . . . . ?
C1 N1 C5 C4 0.6(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 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.540

# start Validation Reply Form
_vrf_PLAT026_1                   
;
Problem: Ratio Observed / Unique Reflections (too) Low ..        38% Check 
RESPONSE: Few reflections in the data have a low intensity, which can be due
 to low crystal quality.
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1975050'
loop_
_audit_author_name
_audit_author_address
'Ahmad Husain'
;DAV University Jalandhar
India
;
_audit_update_record             
;
2020-12-27 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;
_audit_creation_date             2020-12-26
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 N4 O4, C14 H4 N4 O14, 3(O)'
_chemical_formula_sum            'C50 H26 N8 O21'
_chemical_formula_weight         1074.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_H-M_alt        'C c c m'
_space_group_name_Hall           '-C 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z-1/2'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   7.7993(3)
_cell_length_b                   22.8606(8)
_cell_length_c                   33.5658(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5984.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9066
_cell_measurement_temperature    138
_cell_measurement_theta_max      23.7900
_cell_measurement_theta_min      3.2980
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            35813
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.306
_diffrn_ambient_temperature      138
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -10.00   0.50   14.43    --   -9.95 137.00 110.00   88
  2  ω    -60.00 -35.00   0.50   14.43    --   -9.95 133.00 -67.00   50
  3  ω     12.00  37.00   0.50   14.43    --   10.22-133.00-135.00   50
  4  ω     31.00  63.00   0.50   14.43    --   10.22-137.00  47.00   64
  5  ω    -23.00  29.00   0.50   14.43    --   -9.95  38.00-120.00  104
  6  ω    -28.00   2.00   0.50   14.43    --   -9.95  57.00 120.00   60
  7  ω     28.00  53.00   0.50   14.43    --   -9.95  57.00 120.00   50
  8  ω    -26.00   6.00   0.50   14.43    --   10.22 114.00  94.82   64
  9  ω    -29.00  -2.00   0.50   14.43    --   10.22 124.00 -79.63   54
 10  ω    -18.00  43.00   0.50   14.43    --   10.22 -99.00 -30.00  122
 11  ω    -14.00  75.00   0.50   14.43    --   10.22  77.00 -90.00  178
 12  ω     -8.00  41.00   0.50   14.43    --   10.22 -99.00  60.00   98
 13  ω    -19.00  43.00   0.50   14.43    --   10.22 -99.00 150.00  124
 14  ω    -60.00 -26.00   0.50   14.43    --   10.22 -19.00 -30.00   68
 15  ω      1.00  79.00   0.50   14.43    --   10.22  19.00  90.00  156
 16  ω    -50.00  10.00   0.50   14.43    --   10.22 -19.00-120.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0538056000
_diffrn_orient_matrix_UB_12      -0.0243043000
_diffrn_orient_matrix_UB_13      0.0040322000
_diffrn_orient_matrix_UB_21      0.0122255000
_diffrn_orient_matrix_UB_22      0.0042645000
_diffrn_orient_matrix_UB_23      0.0207404000
_diffrn_orient_matrix_UB_31      -0.0722802000
_diffrn_orient_matrix_UB_32      0.0188075000
_diffrn_orient_matrix_UB_33      0.0005086000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1697
_reflns_number_total             2805
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.493
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2805
_refine_ls_number_restraints     281
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.1258
_refine_ls_restrained_S_all      1.508
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3764
_refine_ls_wR_factor_ref         0.3999
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C12-C13
 1.39 with sigma of 0.01
 C13-C14
 1.39 with sigma of 0.01
 C15-C14
 1.39 with sigma of 0.01
 C12-C17
 1.39 with sigma of 0.01
 C15-C16
 1.39 with sigma of 0.01
 C17-C16
 1.39 with sigma of 0.01
 C15-N4
 1.5 with sigma of 0.01
 C18-C13
 1.5 with sigma of 0.01
 N3-C17
 1.5 with sigma of 0.01
 O8-N3
 1.3 with sigma of 0.01
 O5-N4
 1.3 with sigma of 0.01
 O6-N4
 1.3 with sigma of 0.01
 N3-O7
 1.3 with sigma of 0.01
 O4-C18
 1.3 with sigma of 0.01
 O3-C18
 1.3 with sigma of 0.01
 O2-C12
 1.4 with sigma of 0.01
 N1-H1
 0.83 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O5(0.5) O8(0.5) N3(0.5) O4(0.5) O6(0.5) N4(0.5) O7(0.5) O3(0.5)
 C18(0.5) C13(0.5) C14(0.5) H14(0.5) C16(0.5) H16(0.5) C17(0.5) O1W(0.25)
 O2W(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C6(H6), C5(H5), C2(H2), C1(H1A), C14(H14), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0689(4) 0.32813(12) 0.89542(8) 0.0742(11) Uani 1 1 d . U . . .
N2 N 0.250000 0.250000 0.89437(12) 0.0525(12) Uani 1 2 d S TU P . .
C9 C 0.1512(4) 0.29189(14) 0.95863(10) 0.0445(10) Uani 1 1 d . U . . .
C11 C 0.0544(5) 0.33206(16) 0.97927(11) 0.0518(10) Uani 1 1 d . U . . .
H11 H -0.012666 0.359893 0.965171 0.062 Uiso 1 1 calc R U . . .
C8 C 0.1504(5) 0.29295(16) 0.91463(11) 0.0527(10) Uani 1 1 d . U . . .
C10 C 0.250000 0.250000 0.97878(14) 0.0428(12) Uani 1 2 d S TU P . .
C7 C 0.250000 0.250000 0.85216(15) 0.0538(14) Uani 1 2 d S TU P . .
N1 N 0.250000 0.250000 0.64439(16) 0.0900(19) Uani 1 2 d DS TU P . .
C6 C 0.1876(6) 0.20249(19) 0.83172(11) 0.0641(12) Uani 1 1 d . U . . .
H6 H 0.142874 0.170028 0.846003 0.077 Uiso 1 1 calc R U . . .
C4 C 0.250000 0.250000 0.76923(16) 0.0600(15) Uani 1 2 d S TU P . .
C3 C 0.250000 0.250000 0.72506(16) 0.0621(15) Uani 1 2 d S TU P . .
C5 C 0.1894(6) 0.20150(18) 0.79058(11) 0.0625(12) Uani 1 1 d . U . . .
H5 H 0.149465 0.167916 0.776728 0.075 Uiso 1 1 calc R U . . .
C2 C 0.2831(6) 0.2008(2) 0.70386(13) 0.0758(14) Uani 1 1 d . U . . .
H2 H 0.307761 0.165558 0.717709 0.091 Uiso 1 1 calc R U . . .
C1 C 0.2821(7) 0.2005(3) 0.66310(14) 0.0904(16) Uani 1 1 d . U . . .
H1A H 0.303907 0.165494 0.648666 0.108 Uiso 1 1 calc R U . . .
O2 O 0.1210(6) 0.17350(17) 0.500000 0.0932(16) Uani 1 2 d DS TU P . .
C12 C 0.0216(7) 0.1277(2) 0.500000 0.0597(14) Uani 1 2 d DS TU P . .
O5 O -0.3616(13) -0.0451(4) 0.5148(3) 0.123(4) Uani 0.5 1 d D U P A -1
O8 O 0.0415(16) 0.1593(5) 0.4148(3) 0.123(4) Uani 0.5 1 d D U P A -1
N3 N -0.0035(15) 0.1086(4) 0.4246(3) 0.093(3) Uani 0.5 1 d D U P A -1
O4 O 0.0294(13) 0.1190(4) 0.6062(2) 0.110(3) Uani 0.5 1 d D U P A -1
O6 O -0.3331(13) -0.0323(4) 0.4483(3) 0.135(4) Uani 0.5 1 d D U P A -1
N4 N -0.3030(12) -0.0190(4) 0.4848(3) 0.108(3) Uani 0.5 1 d D U P A -1
O7 O -0.0457(19) 0.0711(5) 0.3989(3) 0.184(5) Uani 0.5 1 d D U P A -1
O3 O 0.1466(9) 0.1856(3) 0.5643(2) 0.0779(18) Uani 0.5 1 d D U P A -1
C18 C 0.0572(18) 0.1388(5) 0.5716(3) 0.077(3) Uani 0.5 1 d D U P A -1
C13 C -0.023(3) 0.1062(9) 0.5376(2) 0.064(3) Uani 0.5 1 d D U P A -1
C14 C -0.143(3) 0.0618(7) 0.5344(3) 0.080(3) Uani 0.5 1 d D U P A -1
H14 H -0.195893 0.049604 0.558534 0.096 Uiso 0.5 1 calc R U P A -1
C15 C -0.1965(9) 0.0330(3) 0.500000 0.110(3) Uani 1 2 d DS TU P . .
C16 C -0.133(3) 0.0462(7) 0.4633(4) 0.096(5) Uani 0.5 1 d D U P A -1
H16 H -0.148406 0.024296 0.439512 0.116 Uiso 0.5 1 calc R U P A -1
C17 C -0.041(4) 0.0974(11) 0.4671(3) 0.074(4) Uani 0.5 1 d D U P A -1
O1W O 0.250000 0.250000 0.56578(19) 0.070(2) Uani 0.5 2 d S T P A 1
H1 H 0.250000 0.250000 0.6191(6) 0.105 Uiso 1 2 d DS U P . .
O2W O -0.397(4) -0.0233(7) 0.3483(4) 0.309(12) Uani 0.5 1 d . . P B -1


_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 C8 1.211(4) . ?
N2 C8 1.425(4) 6 ?
N2 C8 1.425(4) . ?
N2 C7 1.417(6) . ?
C9 C11 1.376(5) . ?
C9 C8 1.477(5) . ?
C9 C10 1.403(4) . ?
C11 C11 1.391(8) 10_557 ?
C11 H11 0.9500 . ?
C10 C10 1.425(9) 13_557 ?
C7 C6 1.374(5) . ?
C7 C6 1.374(5) 6 ?
N1 C1 1.319(6) 6 ?
N1 C1 1.319(6) . ?
N1 H1 0.85(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.381(6) . ?
C4 C3 1.483(8) . ?
C4 C5 1.402(5) . ?
C4 C5 1.402(5) 6 ?
C3 C2 1.356(5) 6 ?
C3 C2 1.356(5) . ?
C5 H5 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.368(6) . ?
C1 H1A 0.9500 . ?
O2 C12 1.304(6) . ?
C12 C13 1.398(8) . ?
C12 C17 1.392(8) . ?
O5 N4 1.258(8) . ?
O8 N3 1.254(8) . ?
N3 O7 1.261(9) . ?
N3 C17 1.478(9) . ?
O4 C18 1.267(8) . ?
O6 N4 1.285(8) . ?
N4 C15 1.538(8) . ?
O3 C18 1.299(8) . ?
O3 O1W 1.680(6) . ?
C18 C13 1.500(9) . ?
C13 C14 1.387(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(9) . ?
C15 C16 1.364(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(9) . ?

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
C8 N2 C8 123.0(4) . 6 ?
C7 N2 C8 118.5(2) . . ?
C7 N2 C8 118.5(2) . 6 ?
C11 C9 C8 119.3(3) . . ?
C11 C9 C10 121.0(4) . . ?
C10 C9 C8 119.7(3) . . ?
C9 C11 C11 120.2(2) . 10_557 ?
C9 C11 H11 119.9 . . ?
C11 C11 H11 119.9 10_557 . ?
O1 C8 N2 119.3(3) . . ?
O1 C8 C9 123.1(3) . . ?
N2 C8 C9 117.6(3) . . ?
C9 C10 C9 122.4(4) . 6 ?
C9 C10 C10 118.8(2) 6 13_557 ?
C9 C10 C10 118.8(2) . 13_557 ?
C6 C7 N2 120.0(3) . . ?
C6 C7 N2 120.0(3) 6 . ?
C6 C7 C6 120.1(5) 6 . ?
C1 N1 C1 123.1(6) 6 . ?
C1 N1 H1 118.4(3) 6 . ?
C1 N1 H1 118.4(3) . . ?
C7 C6 H6 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C5 C4 C3 120.7(3) 6 . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 C5 118.5(5) . 6 ?
C2 C3 C4 121.7(3) 6 . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 C2 116.7(5) 6 . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C2 H2 119.0 . . ?
C3 C2 C1 121.9(5) . . ?
C1 C2 H2 119.0 . . ?
N1 C1 C2 118.2(5) . . ?
N1 C1 H1A 120.9 . . ?
C2 C1 H1A 120.9 . . ?
O2 C12 C13 115.5(5) . . ?
O2 C12 C17 127.4(5) . . ?
C17 C12 C13 117.1(6) . . ?
O8 N3 O7 121.5(11) . . ?
O8 N3 C17 117.9(11) . . ?
O7 N3 C17 119.4(10) . . ?
O5 N4 O6 125.9(9) . . ?
O5 N4 C15 107.3(7) . . ?
O6 N4 C15 126.7(9) . . ?
C18 O3 O1W 166.7(7) . . ?
O4 C18 O3 124.0(10) . . ?
O4 C18 C13 116.7(8) . . ?
O3 C18 C13 119.3(8) . . ?
C12 C13 C18 114.1(8) . . ?
C14 C13 C12 110.9(9) . . ?
C14 C13 C18 134.8(8) . . ?
C13 C14 H14 116.1 . . ?
C13 C14 C15 127.7(11) . . ?
C15 C14 H14 116.1 . . ?
C14 C15 N4 143.3(7) . . ?
C16 C15 N4 93.9(7) . . ?
C16 C15 C14 122.4(7) . . ?
C15 C16 H16 126.4 . . ?
C15 C16 C17 107.1(11) . . ?
C17 C16 H16 126.4 . . ?
C12 C17 N3 127.7(9) . . ?
C16 C17 C12 132.7(11) . . ?
C16 C17 N3 99.2(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6 O4 0.95 2.40 3.294(9) 157.6 4_556 yes
C1 H1A O1 0.95 2.55 3.048(6) 113.2 7_556 yes
N1 H1 O3 0.85(2) 2.492(17) 3.170(8) 137.6(4) 6 yes
N1 H1 O3 0.85(2) 2.492(17) 3.170(8) 137.6(4) . yes
N1 H1 O1W 0.85(2) 1.79(2) 2.639(8) 180.000(2) . yes

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
N2 C7 C6 C5 -179.0(3) . . . . ?
C11 C9 C8 O1 0.6(5) . . . . ?
C11 C9 C8 N2 -179.0(3) . . . . ?
C11 C9 C10 C9 179.4(4) . . . 6 ?
C11 C9 C10 C10 -0.6(4) . . . 13_557 ?
C8 N2 C8 O1 180.0(4) 6 . . . ?
C8 N2 C8 C9 -0.4(2) 6 . . . ?
C8 N2 C7 C6 -117.5(3) . . . . ?
C8 N2 C7 C6 62.5(3) 6 . . . ?
C8 N2 C7 C6 -117.5(3) 6 . . 6 ?
C8 N2 C7 C6 62.5(3) . . . 6 ?
C8 C9 C11 C11 -179.5(2) . . . 10_557 ?
C8 C9 C10 C9 -0.5(2) . . . 6 ?
C8 C9 C10 C10 179.5(2) . . . 13_557 ?
C10 C9 C11 C11 0.6(4) . . . 10_557 ?
C10 C9 C8 O1 -179.5(3) . . . . ?
C10 C9 C8 N2 0.9(4) . . . . ?
C7 N2 C8 O1 0.0(4) . . . . ?
C7 N2 C8 C9 179.6(2) . . . . ?
C7 C6 C5 C4 -2.1(6) . . . . ?
C6 C7 C6 C5 1.0(3) 6 . . . ?
C4 C3 C2 C1 179.5(3) . . . . ?
C3 C4 C5 C6 -179.0(3) . . . . ?
C3 C2 C1 N1 0.9(6) . . . . ?
C5 C4 C3 C2 144.0(3) . . . 6 ?
C5 C4 C3 C2 144.0(3) 6 . . . ?
C5 C4 C3 C2 -36.0(3) . . . . ?
C5 C4 C3 C2 -36.0(3) 6 . . 6 ?
C5 C4 C5 C6 1.0(3) 6 . . . ?
C2 C3 C2 C1 -0.5(3) 6 . . . ?
C1 N1 C1 C2 -0.5(3) 6 . . . ?
O2 C12 C13 C18 -2(3) . . . . ?
O2 C12 C13 C14 173.4(16) . . . . ?
O2 C12 C17 N3 3(4) . . . . ?
O2 C12 C17 C16 173(3) . . . . ?
C12 C13 C14 C15 11(3) . . . . ?
O5 N4 C15 C14 -1(2) . . . . ?
O5 N4 C15 C16 171.6(15) . . . . ?
O8 N3 C17 C12 -25(4) . . . . ?
O8 N3 C17 C16 162.2(19) . . . . ?
O4 C18 C13 C12 -175.7(16) . . . . ?
O4 C18 C13 C14 10(4) . . . . ?
O6 N4 C15 C14 176.3(19) . . . . ?
O6 N4 C15 C16 -11.0(17) . . . . ?
N4 C15 C16 C17 174(2) . . . . ?
O7 N3 C17 C12 168(3) . . . . ?
O7 N3 C17 C16 -6(3) . . . . ?
O3 C18 C13 C12 6(3) . . . . ?
O3 C18 C13 C14 -168(3) . . . . ?
C18 C13 C14 C15 -175(2) . . . . ?
C13 C12 C17 N3 -176(4) . . . . ?
C13 C12 C17 C16 -5(3) . . . . ?
C13 C14 C15 N4 171.0(19) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C17 -11(2) . . . . ?
C15 C16 C17 C12 15(5) . . . . ?
C15 C16 C17 N3 -173(2) . . . . ?
C17 C12 C13 C18 176(3) . . . . ?
C17 C12 C13 C14 -8.0(14) . . . . ?
O1W O3 C18 O4 -23(5) . . . . ?
O1W O3 C18 C13 155(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 1.232
_oxdiff_exptl_absorpt_empirical_full_min 0.704
# start Validation Reply Form
_vrf_PLAT084_3                   
;
Problem: High wR2 Value (i.e. > 0.25) .     0.41 Report 
RESPONSE: Crystals diffracted extremely weakly. Multiple attempts
were made to grow better diffracting crystals. Three different Data sets were 
collected at low temperature. All results were consistent with the model in this 
report, however, all yielded serious problems due to disorder in the atom positions. 
The high R factor results from the weak diffraction and severe disorder.
;
_vrf_PLAT260_3                   
;
Problem: Large Average Ueq of Residue Including       O2W      0.310 Check 
RESPONSE:O2w is thermally disordered.  The data set were already colleceted at low 
temperature. Therefore O2W is still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
# start Validation Reply Form
_vrf_PLAT601_3                   
;
Problem: Unit Cell Contains Solvent Accessible VOIDS of .        275 Ang**3
RESPONSE: The highest peak in the final difference map is just 0.80 e/A3
and no model for any solvent could be found.
;
_vrf_PLAT934_3                   
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....         2 Check 
RESPONSE: CheckCIF uses a different method of calculating these than does SHELXL
There really isn't a problem; consider the >lst file output:
 Most Disagreeable Reflections (* if suppressed or used for Rfree)
     h   k   l          Fo^2          Fc^2    Error/esd  Fc/Fc(max)  Resolution(A)
     0  10   0       3748.73        294.85       7.80       0.029       2.29
     1   1   4       6062.62        819.79       7.03       0.049       5.54
     1   9   4        527.00         77.68       6.54       0.015       2.32
     1   3   2         90.98          7.42       5.83       0.005       5.18
     1  11  12        385.41         72.79       5.78       0.015       1.63
;
# end Validation Reply
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1975051'
loop_
_audit_author_name
_audit_author_address
'Ahmad Husain'
;DAV University Jalandhar
India
;
_audit_update_record             
;
2020-12-27 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;
_audit_creation_date             2020-12-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6197)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C6 H2 N3 O7), C36 H22 N4 O4, 2(C2 H6 O S), H2 O'
_chemical_formula_sum            'C52 H40 N10 O21 S2'
_chemical_formula_weight         1205.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 N5 O8 S4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.6037(3)
_cell_length_b                   10.0174(2)
_cell_length_c                   32.0776(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.676(2)
_cell_angle_gamma                90
_cell_volume                     5242.98(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16523
_cell_measurement_temperature    138
_cell_measurement_theta_max      26.9650
_cell_measurement_theta_min      3.3340
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34355
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.192
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      138
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -34.00   0.50   11.00    --   -9.79 -41.00 -62.00   50
  2  ω     -9.00  16.00   0.50   11.00    --   -9.79  41.00  90.00   50
  3  ω     -2.00  63.00   0.50   11.00    --   10.07  41.00  90.00  130
  4  ω    -53.00 -25.00   0.50   11.00    --   10.07 -41.00 -62.00   56
  5  ω    -30.00  -3.00   0.50   11.00    --   -9.79 125.00  30.00   54
  6  ω    -27.00  55.00   0.50   11.00    --   -9.79  77.00 -60.00  164
  7  ω    -58.00  -3.00   0.50   11.00    --   -9.79 125.00-150.00  110
  8  ω    -79.00   2.00   0.50   11.00    --   -9.79 -19.00 -60.00  162
  9  ω    -34.00  -8.00   0.50   11.00    --   10.07 124.00-119.03   52
 10  ω     31.00  58.00   0.50   11.00    --   10.07-125.00 120.00   54
 11  ω    -35.00  -9.00   0.50   11.00    --   10.07 -38.00-180.00   52
 12  ω     22.00  55.00   0.50   11.00    --   10.07-125.00  30.00   66
 13  ω    -32.00   3.00   0.50   11.00    --   10.07 118.00   4.92   70
 14  ω    -60.00  20.00   0.50   11.00    --   10.07 -19.00  60.00  160
 15  ω      4.00  51.00   0.50   11.00    --   10.07-125.00-180.00   94
 16  ω    -19.00  41.00   0.50   11.00    --   10.07 -99.00-150.00  120
 17  ω     29.00  57.00   0.50   11.00    --   10.07  38.00 -90.00   56
 18  ω    -28.00  -3.00   0.50   11.00    --   10.07 124.00 148.61   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0045995000
_diffrn_orient_matrix_UB_12      -0.0595835000
_diffrn_orient_matrix_UB_13      0.0112786000
_diffrn_orient_matrix_UB_21      -0.0388177000
_diffrn_orient_matrix_UB_22      0.0222786000
_diffrn_orient_matrix_UB_23      0.0033894000
_diffrn_orient_matrix_UB_31      -0.0190110000
_diffrn_orient_matrix_UB_32      -0.0311069000
_diffrn_orient_matrix_UB_33      -0.0191744000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3926
_reflns_number_total             4784
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+4.3339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1202
_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:
 N2(H2), C1(H1), C13(H13), C7(H7), C12(H12), C10(H10), C15(H15), C21(H21),
 C23(H23), C9(H9), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.10148(8) 0.82021(14) 0.30334(5) 0.0335(4) Uani 1 1 d . . . . .
O8 O 0.18247(9) 0.95817(15) 0.34255(4) 0.0323(4) Uani 1 1 d . . . . .
O1 O 0.55898(8) 0.80518(14) 0.64655(4) 0.0275(3) Uani 1 1 d . . . . .
O2 O 0.82434(8) 0.74941(14) 0.63197(4) 0.0273(3) Uani 1 1 d . . . . .
O9 O 0.33274(8) 0.90379(15) 0.32573(4) 0.0294(3) Uani 1 1 d . . . . .
N1 N 0.69106(9) 0.77176(15) 0.63901(5) 0.0208(4) Uani 1 1 d . . . . .
C6 C 0.73814(11) 0.75471(17) 0.72777(6) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.46951(10) 0.89498(17) 0.38428(5) 0.0273(4) Uani 1 1 d . . . . .
H2 H 0.442276 0.909549 0.358429 0.033 Uiso 1 1 calc R U . . .
N5 N 0.16121(9) 0.89502(16) 0.30978(5) 0.0235(4) Uani 1 1 d . . . . .
C5 C 0.79910(11) 0.75503(17) 0.70222(6) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.65409(11) 0.76362(17) 0.70970(6) 0.0180(4) Uani 1 1 d . . . . .
O6 O 0.09035(9) 0.93301(17) 0.15289(5) 0.0407(4) Uani 1 1 d . . . . .
C3 C 0.62887(11) 0.78206(18) 0.66342(6) 0.0204(4) Uani 1 1 d . . . . .
C14 C 0.55448(12) 0.84846(19) 0.46474(6) 0.0237(4) Uani 1 1 d . . . . .
N3 N 0.42492(10) 0.93717(16) 0.25688(5) 0.0253(4) Uani 1 1 d . . . . .
N4 N 0.16517(11) 0.92705(17) 0.15916(5) 0.0296(4) Uani 1 1 d . . . . .
C8 C 0.66464(11) 0.78627(19) 0.59373(6) 0.0221(4) Uani 1 1 d . . . . .
C11 C 0.59796(11) 0.82384(19) 0.50868(6) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.59580(11) 0.75972(18) 0.73511(6) 0.0203(4) Uani 1 1 d . . . . .
H1 H 0.539294 0.763024 0.722632 0.024 Uiso 1 1 calc R U . . .
C13 C 0.68130(12) 0.9024(2) 0.57383(6) 0.0257(4) Uani 1 1 d . . . . .
H13 H 0.714792 0.969432 0.589247 0.031 Uiso 1 1 calc R U . . .
C4 C 0.77511(11) 0.75842(18) 0.65548(6) 0.0206(4) Uani 1 1 d . . . . .
O4 O 0.45532(8) 0.96672(14) 0.22581(4) 0.0307(3) Uani 1 1 d . . . . .
O5 O 0.20492(10) 0.92371(16) 0.13030(4) 0.0379(4) Uani 1 1 d . . . . .
C19 C 0.29731(11) 0.91301(18) 0.28806(6) 0.0204(4) Uani 1 1 d . . . . .
C24 C 0.20845(11) 0.90915(17) 0.27590(6) 0.0198(4) Uani 1 1 d . . . . .
C20 C 0.33623(11) 0.92664(18) 0.25129(6) 0.0201(4) Uani 1 1 d . . . . .
C7 C 0.88065(11) 0.74910(17) 0.72070(6) 0.0198(4) Uani 1 1 d . . . . .
H7 H 0.921291 0.751000 0.703399 0.024 Uiso 1 1 calc R U . . .
C22 C 0.20903(12) 0.92389(18) 0.20253(6) 0.0226(4) Uani 1 1 d . . . . .
C12 C 0.64888(12) 0.9207(2) 0.53123(6) 0.0270(5) Uani 1 1 d . . . . .
H12 H 0.661326 0.999563 0.517256 0.032 Uiso 1 1 calc R U . . .
C10 C 0.58485(12) 0.7053(2) 0.52922(6) 0.0245(4) Uani 1 1 d . . . . .
H10 H 0.552377 0.636920 0.513904 0.029 Uiso 1 1 calc R U . . .
C15 C 0.47730(12) 0.7919(2) 0.45063(6) 0.0265(4) Uani 1 1 d . . . . .
H15 H 0.453527 0.735775 0.468933 0.032 Uiso 1 1 calc R U . . .
O3 O 0.46696(9) 0.91931(17) 0.29209(5) 0.0406(4) Uani 1 1 d . . . . .
C21 C 0.29365(12) 0.93097(18) 0.21031(6) 0.0222(4) Uani 1 1 d . . . . .
H21 H 0.322254 0.938797 0.187375 0.027 Uiso 1 1 calc R U . . .
C23 C 0.16548(12) 0.91298(17) 0.23538(6) 0.0216(4) Uani 1 1 d . . . . .
H23 H 0.107325 0.908311 0.229763 0.026 Uiso 1 1 calc R U . . .
C9 C 0.61835(12) 0.68578(19) 0.57144(6) 0.0242(4) Uani 1 1 d . . . . .
H9 H 0.609713 0.604194 0.585060 0.029 Uiso 1 1 calc R U . . .
C16 C 0.43604(12) 0.8175(2) 0.41043(6) 0.0279(5) Uani 1 1 d . . . . .
H16 H 0.383247 0.780055 0.401026 0.033 Uiso 1 1 calc R U . . .
C17 C 0.54314(12) 0.9508(2) 0.39635(6) 0.0319(5) Uani 1 1 d . . . . .
H17 H 0.565350 1.005554 0.377102 0.038 Uiso 1 1 calc R U . . .
C18 C 0.58683(12) 0.9293(2) 0.43645(6) 0.0307(5) Uani 1 1 d . . . . .
H18 H 0.639128 0.969446 0.444965 0.037 Uiso 1 1 calc R U . . .
S1 S 0.59864(4) 1.44726(7) 0.44527(2) 0.04382(19) Uani 1 1 d . . . . .
O10 O 0.61667(11) 1.3564(2) 0.48235(6) 0.0639(6) Uani 1 1 d . . . . .
C26 C 0.68922(16) 1.5416(3) 0.44630(8) 0.0507(7) Uani 1 1 d . . . . .
H26A H 0.696877 1.602824 0.470551 0.076 Uiso 1 1 calc R U . . .
H26B H 0.684567 1.593065 0.419969 0.076 Uiso 1 1 calc R U . . .
H26C H 0.736328 1.481247 0.448941 0.076 Uiso 1 1 calc R U . . .
C25 C 0.6029(2) 1.3546(5) 0.39910(11) 0.1045(15) Uani 1 1 d . . . . .
H25A H 0.655746 1.308428 0.402387 0.157 Uiso 1 1 calc R U . . .
H25B H 0.596966 1.415019 0.374683 0.157 Uiso 1 1 calc R U . . .
H25C H 0.558442 1.288913 0.394528 0.157 Uiso 1 1 calc R U . . .
O1W O 0.750000 1.1828(3) 0.500000 0.1129(17) Uani 1 2 d S T P . .
H1W H 0.704(3) 1.234(5) 0.4937(17) 0.169 Uiso 1 1 d . 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
O7 N5 1.230(2) . ?
O8 N5 1.222(2) . ?
O1 C3 1.208(2) . ?
O2 C4 1.214(2) . ?
O9 C19 1.246(2) . ?
N1 C3 1.411(2) . ?
N1 C8 1.445(2) . ?
N1 C4 1.404(2) . ?
C6 C6 1.411(4) 7_666 ?
C6 C5 1.415(3) . ?
C6 C2 1.411(3) . ?
N2 H2 0.8800 . ?
N2 C16 1.337(3) . ?
N2 C17 1.335(3) . ?
N5 C24 1.460(2) . ?
C5 C4 1.479(3) . ?
C5 C7 1.375(3) . ?
C2 C3 1.477(3) . ?
C2 C1 1.377(3) . ?
O6 N4 1.223(2) . ?
C14 C11 1.480(3) . ?
C14 C15 1.397(3) . ?
C14 C18 1.396(3) . ?
N3 O4 1.234(2) . ?
N3 C20 1.454(2) . ?
N3 O3 1.226(2) . ?
N4 O5 1.233(2) . ?
N4 C22 1.446(2) . ?
C8 C13 1.380(3) . ?
C8 C9 1.383(3) . ?
C11 C12 1.397(3) . ?
C11 C10 1.395(3) . ?
C1 H1 0.9500 . ?
C1 C7 1.401(3) 7_666 ?
C13 H13 0.9500 . ?
C13 C12 1.385(3) . ?
C19 C24 1.455(3) . ?
C19 C20 1.453(3) . ?
C24 C23 1.363(3) . ?
C20 C21 1.373(3) . ?
C7 H7 0.9500 . ?
C22 C21 1.383(3) . ?
C22 C23 1.388(3) . ?
C12 H12 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.379(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(3) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C9 H9 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.372(3) . ?
C18 H18 0.9500 . ?
S1 O10 1.4838(19) . ?
S1 C26 1.772(3) . ?
S1 C25 1.760(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O1W H1W 0.91(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
C3 N1 C8 115.69(14) . . ?
C4 N1 C3 125.24(15) . . ?
C4 N1 C8 118.90(15) . . ?
C6 C6 C5 119.3(2) 7_666 . ?
C6 C6 C2 119.3(2) 7_666 . ?
C2 C6 C5 121.40(17) . . ?
C16 N2 H2 119.1 . . ?
C17 N2 H2 119.1 . . ?
C17 N2 C16 121.73(17) . . ?
O7 N5 C24 117.51(16) . . ?
O8 N5 O7 123.75(16) . . ?
O8 N5 C24 118.73(15) . . ?
C6 C5 C4 119.99(16) . . ?
C7 C5 C6 120.20(17) . . ?
C7 C5 C4 119.79(17) . . ?
C6 C2 C3 119.68(16) . . ?
C1 C2 C6 120.35(17) . . ?
C1 C2 C3 119.94(16) . . ?
O1 C3 N1 120.42(17) . . ?
O1 C3 C2 122.95(17) . . ?
N1 C3 C2 116.63(15) . . ?
C15 C14 C11 119.80(17) . . ?
C18 C14 C11 122.49(17) . . ?
C18 C14 C15 117.69(18) . . ?
O4 N3 C20 118.31(16) . . ?
O3 N3 O4 122.07(17) . . ?
O3 N3 C20 119.60(16) . . ?
O6 N4 O5 123.15(17) . . ?
O6 N4 C22 118.34(17) . . ?
O5 N4 C22 118.51(17) . . ?
C13 C8 N1 120.03(17) . . ?
C13 C8 C9 120.98(17) . . ?
C9 C8 N1 118.87(17) . . ?
C12 C11 C14 121.25(17) . . ?
C10 C11 C14 120.02(17) . . ?
C10 C11 C12 118.63(17) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C7 120.37(17) . 7_666 ?
C7 C1 H1 119.8 7_666 . ?
C8 C13 H13 120.2 . . ?
C8 C13 C12 119.56(18) . . ?
C12 C13 H13 120.2 . . ?
O2 C4 N1 120.66(17) . . ?
O2 C4 C5 122.85(17) . . ?
N1 C4 C5 116.48(16) . . ?
O9 C19 C24 122.09(17) . . ?
O9 C19 C20 126.41(17) . . ?
C20 C19 C24 111.49(16) . . ?
C19 C24 N5 117.45(16) . . ?
C23 C24 N5 117.00(16) . . ?
C23 C24 C19 125.50(17) . . ?
C19 C20 N3 119.96(16) . . ?
C21 C20 N3 116.48(16) . . ?
C21 C20 C19 123.56(17) . . ?
C5 C7 C1 120.44(17) . 7_666 ?
C5 C7 H7 119.8 . . ?
C1 C7 H7 119.8 7_666 . ?
C21 C22 N4 119.11(17) . . ?
C21 C22 C23 121.45(17) . . ?
C23 C22 N4 119.44(17) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.43(18) . . ?
C13 C12 H12 119.8 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 120.96(18) . . ?
C9 C10 H10 119.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.89(19) . . ?
C16 C15 H15 120.1 . . ?
C20 C21 C22 119.80(18) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C24 C23 C22 118.16(18) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.28(18) . . ?
C10 C9 H9 120.4 . . ?
N2 C16 C15 120.45(19) . . ?
N2 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N2 C17 H17 119.9 . . ?
N2 C17 C18 120.21(19) . . ?
C18 C17 H17 119.9 . . ?
C14 C18 H18 120.0 . . ?
C17 C18 C14 120.03(19) . . ?
C17 C18 H18 120.0 . . ?
O10 S1 C26 105.55(12) . . ?
O10 S1 C25 108.5(2) . . ?
C25 S1 C26 97.50(15) . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O9 0.88 1.92 2.667(2) 141.0 . yes
N2 H2 O3 0.88 2.24 2.960(2) 138.5 . yes
C13 H13 O8 0.95 2.62 3.466(2) 149.3 5_676 yes
C15 H15 O10 0.95 2.31 3.241(3) 167.1 5_676 yes
C9 H9 O5 0.95 2.65 3.394(2) 135.5 3_545 yes
C16 H16 O5 0.95 2.60 3.449(3) 148.5 7_565 yes
C17 H17 O8 0.95 2.44 3.262(2) 145.1 6_675 yes
C26 H26B O2 0.98 2.27 3.237(3) 168.1 2_666 yes
C25 H25C O1 0.98 2.34 3.237(3) 151.8 5_676 yes
O1W H1W O10 0.91(5) 1.88(5) 2.789(3) 174(5) . yes

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
O7 N5 C24 C19 -139.05(17) . . . . ?
O7 N5 C24 C23 38.7(2) . . . . ?
O8 N5 C24 C19 41.5(2) . . . . ?
O8 N5 C24 C23 -140.73(17) . . . . ?
O9 C19 C24 N5 0.5(3) . . . . ?
O9 C19 C24 C23 -177.09(17) . . . . ?
O9 C19 C20 N3 -3.0(3) . . . . ?
O9 C19 C20 C21 177.28(18) . . . . ?
N1 C8 C13 C12 -173.70(17) . . . . ?
N1 C8 C9 C10 172.53(17) . . . . ?
C6 C6 C5 C4 177.11(19) 7_666 . . . ?
C6 C6 C5 C7 -1.4(3) 7_666 . . . ?
C6 C6 C2 C3 176.17(19) 7_666 . . . ?
C6 C6 C2 C1 -1.6(3) 7_666 . . . ?
C6 C5 C4 O2 -174.68(17) . . . . ?
C6 C5 C4 N1 4.8(2) . . . . ?
C6 C5 C7 C1 1.2(3) . . . 7_666 ?
C6 C2 C3 O1 -171.54(17) . . . . ?
C6 C2 C3 N1 8.3(2) . . . . ?
C6 C2 C1 C7 1.9(3) . . . 7_666 ?
N2 C17 C18 C14 0.2(3) . . . . ?
N5 C24 C23 C22 -178.84(16) . . . . ?
C5 C6 C2 C3 -3.8(3) . . . . ?
C5 C6 C2 C1 178.35(16) . . . . ?
C2 C6 C5 C4 -2.9(3) . . . . ?
C2 C6 C5 C7 178.61(17) . . . . ?
O6 N4 C22 C21 -173.43(17) . . . . ?
O6 N4 C22 C23 7.0(3) . . . . ?
C3 N1 C8 C13 105.5(2) . . . . ?
C3 N1 C8 C9 -70.5(2) . . . . ?
C3 N1 C4 O2 179.55(17) . . . . ?
C3 N1 C4 C5 0.0(3) . . . . ?
C3 C2 C1 C7 -175.89(16) . . . 7_666 ?
C14 C11 C12 C13 172.31(18) . . . . ?
C14 C11 C10 C9 -173.57(18) . . . . ?
C14 C15 C16 N2 0.9(3) . . . . ?
N3 C20 C21 C22 -178.87(16) . . . . ?
N4 C22 C21 C20 -179.30(16) . . . . ?
N4 C22 C23 C24 179.48(16) . . . . ?
C8 N1 C3 O1 -1.9(3) . . . . ?
C8 N1 C3 C2 178.27(15) . . . . ?
C8 N1 C4 O2 -5.3(3) . . . . ?
C8 N1 C4 C5 175.16(15) . . . . ?
C8 C13 C12 C11 1.6(3) . . . . ?
C11 C14 C15 C16 178.20(18) . . . . ?
C11 C14 C18 C17 -178.72(19) . . . . ?
C11 C10 C9 C8 0.9(3) . . . . ?
C1 C2 C3 O1 6.3(3) . . . . ?
C1 C2 C3 N1 -173.89(16) . . . . ?
C13 C8 C9 C10 -3.4(3) . . . . ?
C4 N1 C3 O1 173.37(17) . . . . ?
C4 N1 C3 C2 -6.5(3) . . . . ?
C4 N1 C8 C13 -70.1(2) . . . . ?
C4 N1 C8 C9 113.9(2) . . . . ?
C4 C5 C7 C1 -177.36(16) . . . 7_666 ?
O4 N3 C20 C19 -170.30(16) . . . . ?
O4 N3 C20 C21 9.4(2) . . . . ?
O5 N4 C22 C21 6.5(3) . . . . ?
O5 N4 C22 C23 -173.07(17) . . . . ?
C19 C24 C23 C22 -1.2(3) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C24 C19 C20 N3 177.81(15) . . . . ?
C24 C19 C20 C21 -1.9(2) . . . . ?
C20 C19 C24 N5 179.72(15) . . . . ?
C20 C19 C24 C23 2.1(3) . . . . ?
C7 C5 C4 O2 3.8(3) . . . . ?
C7 C5 C4 N1 -176.65(16) . . . . ?
C12 C11 C10 C9 2.8(3) . . . . ?
C10 C11 C12 C13 -4.0(3) . . . . ?
C15 C14 C11 C12 -146.9(2) . . . . ?
C15 C14 C11 C10 29.3(3) . . . . ?
C15 C14 C18 C17 0.0(3) . . . . ?
O3 N3 C20 C19 8.3(3) . . . . ?
O3 N3 C20 C21 -172.00(17) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C23 C22 C21 C20 0.3(3) . . . . ?
C9 C8 C13 C12 2.2(3) . . . . ?
C16 N2 C17 C18 0.1(3) . . . . ?
C17 N2 C16 C15 -0.7(3) . . . . ?
C18 C14 C11 C12 31.7(3) . . . . ?
C18 C14 C11 C10 -152.0(2) . . . . ?
C18 C14 C15 C16 -0.5(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 1.227
_oxdiff_exptl_absorpt_empirical_full_min 0.723
