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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_iiserm-928
_database_code_depnum_ccdc_archive 'CCDC 2204635'
loop_
_audit_author_name
_audit_author_address
'Srinivasarao Arulananda Babu'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H27 N3 O4)'
_chemical_formula_sum            'C56 H54 N6 O8'
_chemical_formula_weight         939.05
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6279(11)
_cell_length_b                   14.2193(12)
_cell_length_c                   14.7408(11)
_cell_angle_alpha                69.902(7)
_cell_angle_beta                 75.360(7)
_cell_angle_gamma                67.226(8)
_cell_volume                     2449.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11543
_cell_measurement_temperature    160.0(2)
_cell_measurement_theta_max      26.1750
_cell_measurement_theta_min      3.2810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31894
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.136
_diffrn_ambient_temperature      160.0(2)
_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 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  -3.00   0.50   10.00    --   -9.79 100.00   8.00   62
  2  ω    -10.00  41.00   0.50   10.00    --   10.07-100.00 -97.00  102
  3  ω    -24.00  14.00   0.50   10.00    --   -9.79 -77.00 -60.00   76
  4  ω    -59.00 -33.00   0.50   10.00    --   -9.79 -77.00 -60.00   52
  5  ω      0.00  53.00   0.50   10.00    --   -9.79  38.00  30.00  106
  6  ω    -60.00  22.00   0.50   10.00    --   10.07 -19.00  30.00  164
  7  ω    -19.00   9.00   0.50   10.00    --   10.07 -99.00 -60.00   56
  8  ω     16.00  43.00   0.50   10.00    --   10.07 -99.00 -60.00   54
  9  ω     -7.00  73.00   0.50   10.00    --   10.07  57.00 120.00  160
 10  ω    -19.00  22.00   0.50   10.00    --   10.07 -99.00   0.00   82
 11  ω    -29.00   1.00   0.50   10.00    --   10.07 121.00-147.03   60
 12  ω    -48.00 -14.00   0.50   10.00    --   10.07 -77.00-180.00   68
 13  ω      8.00  34.00   0.50   10.00    --   10.07 -77.00-180.00   52
 14  ω    -14.00  75.00   0.50   10.00    --   10.07  77.00-180.00  178
 15  ω    -32.00  -6.00   0.50   10.00    --   10.07 132.00 -26.37   52
 16  ω    -53.00  -2.00   0.50   10.00    --   10.07 -38.00 120.00  102
;
_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      0.0281131000
_diffrn_orient_matrix_UB_12      -0.0287202000
_diffrn_orient_matrix_UB_13      -0.0349767000
_diffrn_orient_matrix_UB_21      0.0338158000
_diffrn_orient_matrix_UB_22      -0.0386727000
_diffrn_orient_matrix_UB_23      0.0344717000
_diffrn_orient_matrix_UB_31      -0.0362589000
_diffrn_orient_matrix_UB_32      -0.0291015000
_diffrn_orient_matrix_UB_33      0.0162747000
_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                5099
_reflns_number_total             9969
_reflns_odcompleteness_completeness 99.50
_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 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0022(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         9969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      1.066
_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)+(0.1249P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2531
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C40A, C40B}
{C43A, C43B}
3. Uiso/Uaniso restraints and constraints
Uanis(C40A) = Uanis(C40B)
Uanis(C43A) = Uanis(C43B)
4. Others
 Sof(H41A)=Sof(H48A)=Sof(H44A)=Sof(C40B)=Sof(C43B)=Sof(N5B)=Sof(N6B)=1-FVAR(1)
 Sof(N5A)=Sof(C40A)=Sof(H41)=Sof(N6A)=Sof(C43A)=Sof(H48)=Sof(H44)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C30(H30), C33(H33), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C10(H10), C11(H11), C14(H14), C41(H41), C41(H41A), C20(H20),
 C42(H42), C18(H18), C26(H26), C19(H19), C23(H23), C54(H54), C38(H38), C39(H39),
  C46(H46), C16(H16), C48(H48), C48(H48A), C25(H25), C53(H53), C24(H24),
 C17(H17), C47(H47), C45(H45), C44(H44), C44(H44A), C51(H51), C52(H52)
5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C36(H36A,H36B,H36C), C8(H8A,H8B,H8C),
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C)
;
_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
O2 O 0.92953(16) 0.28696(16) 0.04866(15) 0.0500(6) Uani 1 1 d . . . . .
O1 O 1.01276(16) 0.33993(17) 0.12484(15) 0.0515(6) Uani 1 1 d . . . . .
O6 O 0.73671(16) 0.02693(17) 0.39204(15) 0.0545(6) Uani 1 1 d . . . . .
O5 O 0.66837(18) -0.02996(18) 0.54754(15) 0.0569(6) Uani 1 1 d . . . . .
O3 O 0.88301(19) 0.6426(2) 0.09815(17) 0.0652(7) Uani 1 1 d . . . . .
O4 O 0.76316(19) 0.36084(19) 0.24843(16) 0.0632(7) Uani 1 1 d . . . . .
O8 O 0.3890(2) 0.11420(19) 0.60548(16) 0.0642(7) Uani 1 1 d . . . . .
N1 N 0.82337(19) 0.4982(2) 0.15051(16) 0.0438(6) Uani 1 1 d . . . . .
N2 N 0.8624(2) 0.3379(2) -0.32640(18) 0.0454(6) Uani 1 1 d . . . . .
N3 N 0.9339(2) 0.3621(2) -0.39273(18) 0.0482(7) Uani 1 1 d . . . . .
N4 N 0.5341(2) 0.1727(2) 0.53828(18) 0.0521(7) Uani 1 1 d . . . . .
O7 O 0.6749(2) 0.2307(2) 0.51918(19) 0.0874(9) Uani 1 1 d . . . . .
C12 C 0.8421(2) 0.3789(2) -0.2456(2) 0.0408(7) Uani 1 1 d . . . . .
C27 C 0.7684(2) 0.4956(2) 0.3125(2) 0.0409(7) Uani 1 1 d . . . . .
C22 C 0.8086(2) 0.5780(2) 0.2666(2) 0.0418(7) Uani 1 1 d . . . . .
C15 C 0.9543(2) 0.3192(2) -0.4731(2) 0.0416(7) Uani 1 1 d . . . . .
C9 C 0.7912(2) 0.4471(2) -0.0779(2) 0.0418(8) Uani 1 1 d . . . . .
C6 C 0.9406(2) 0.3564(2) 0.0825(2) 0.0403(7) Uani 1 1 d . . . . .
C13 C 0.7649(2) 0.3520(2) -0.1707(2) 0.0450(8) Uani 1 1 d . . . . .
H13 H 0.7288 0.3094 -0.1762 0.054 Uiso 1 1 calc R U . . .
C55 C 0.4602(2) 0.1837(2) 0.6940(2) 0.0439(8) Uani 1 1 d . . . . .
C34 C 0.6639(2) 0.0348(3) 0.4699(2) 0.0459(8) Uani 1 1 d . . . . .
C10 C 0.8675(2) 0.4761(2) -0.1531(2) 0.0453(8) Uani 1 1 d . . . . .
H10 H 0.9027 0.5194 -0.1472 0.054 Uiso 1 1 calc R U . . .
N5A N 0.6546(6) 0.0667(6) 0.0194(5) 0.0452(18) Uani 0.77(2) 1 d . . P A 1
C11 C 0.8935(2) 0.4427(2) -0.2373(2) 0.0447(8) Uani 1 1 d . . . . .
H11 H 0.9459 0.4632 -0.2885 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7396(3) 0.3855(2) -0.0886(2) 0.0448(8) Uani 1 1 d . . . . .
H14 H 0.6859 0.3663 -0.0383 0.054 Uiso 1 1 calc R U . . .
C40A C 0.6408(3) 0.1112(3) 0.1010(2) 0.0490(8) Uani 0.77(2) 1 d . . P A 1
C41 C 0.5575(2) 0.0906(2) 0.1684(2) 0.0446(8) Uani 1 1 d . . . . .
H41 H 0.5180 0.0543 0.1572 0.054 Uiso 0.77(2) 1 calc R U P A 1
H41A H 0.5180 0.0543 0.1572 0.054 Uiso 0.23(2) 1 calc R U P A 2
C2 C 0.6772(2) 0.5938(2) 0.0047(2) 0.0469(8) Uani 1 1 d . . . . .
H2 H 0.6639 0.6101 0.0685 0.056 Uiso 1 1 calc R U . . .
C50 C 0.5443(3) 0.2232(2) 0.6668(2) 0.0472(8) Uani 1 1 d . . . . .
C28 C 0.7812(2) 0.4409(3) 0.2385(2) 0.0468(8) Uani 1 1 d . . . . .
C37 C 0.5848(3) 0.1768(2) 0.2694(2) 0.0455(8) Uani 1 1 d . . . . .
C56 C 0.4523(3) 0.1508(2) 0.6115(2) 0.0469(8) Uani 1 1 d . . . . .
N6A N 0.7298(4) 0.0852(4) -0.0437(6) 0.045(2) Uani 0.77(2) 1 d . . P A 1
C20 C 0.9025(3) 0.2553(2) -0.4789(2) 0.0472(8) Uani 1 1 d . . . . .
H20 H 0.8499 0.2364 -0.4269 0.057 Uiso 1 1 calc R U . . .
C42 C 0.5298(2) 0.1219(2) 0.2525(2) 0.0442(8) Uani 1 1 d . . . . .
H42 H 0.4723 0.1056 0.2995 0.053 Uiso 1 1 calc R U . . .
C21 C 0.8446(2) 0.5818(3) 0.1623(2) 0.0456(8) Uani 1 1 d . . . . .
C43A C 0.7449(3) 0.0421(3) -0.1222(2) 0.0506(9) Uani 0.77(2) 1 d . . P A 1
C4 C 0.7598(2) 0.4805(3) 0.0164(2) 0.0484(8) Uani 1 1 d . . . . .
H4 H 0.7223 0.4316 0.0645 0.058 Uiso 1 1 calc R U . . .
C18 C 1.0043(3) 0.2454(3) -0.6350(2) 0.0566(9) Uani 1 1 d . . . . .
H18 H 1.0218 0.2197 -0.6906 0.068 Uiso 1 1 calc R U . . .
C26 C 0.7273(2) 0.4745(3) 0.4094(2) 0.0531(9) Uani 1 1 d . . . . .
H26 H 0.6983 0.4184 0.4399 0.064 Uiso 1 1 calc R U . . .
C19 C 0.9273(3) 0.2191(3) -0.5600(2) 0.0532(9) Uani 1 1 d . . . . .
H19 H 0.8912 0.1758 -0.5643 0.064 Uiso 1 1 calc R U . . .
C23 C 0.8125(2) 0.6414(3) 0.3181(2) 0.0528(9) Uani 1 1 d . . . . .
H23 H 0.8420 0.6971 0.2872 0.063 Uiso 1 1 calc R U . . .
C54 C 0.4002(3) 0.1781(3) 0.7849(2) 0.0541(9) Uani 1 1 d . . . . .
H54 H 0.3424 0.1506 0.8039 0.065 Uiso 1 1 calc R U . . .
C38 C 0.6683(3) 0.1986(3) 0.1974(3) 0.0556(9) Uani 1 1 d . . . . .
H38 H 0.7069 0.2373 0.2061 0.067 Uiso 1 1 calc R U . . .
C5 C 0.8549(3) 0.4655(3) 0.0609(2) 0.0503(8) Uani 1 1 d . . . . .
H5 H 0.8922 0.5147 0.0129 0.060 Uiso 1 1 calc R U . . .
C39 C 0.6958(3) 0.1660(3) 0.1156(3) 0.0567(9) Uani 1 1 d . . . . .
H39 H 0.7534 0.1813 0.0682 0.068 Uiso 1 1 calc R U . A 1
C46 C 0.7984(3) -0.0188(3) -0.2917(2) 0.0606(10) Uani 1 1 d . . . . .
H46 H 0.8168 -0.0396 -0.3502 0.073 Uiso 1 1 calc R U . . .
C16 C 1.0307(3) 0.3466(3) -0.5485(2) 0.0569(9) Uani 1 1 d . . . . .
H16 H 1.0659 0.3910 -0.5450 0.068 Uiso 1 1 calc R U . . .
C48 C 0.6900(3) -0.0149(3) -0.1372(2) 0.0539(9) Uani 1 1 d . . . . .
H48 H 0.6344 -0.0335 -0.0891 0.065 Uiso 0.77(2) 1 calc R U P A 1
H48A H 0.6344 -0.0335 -0.0891 0.065 Uiso 0.23(2) 1 calc R U P A 2
C25 C 0.7299(3) 0.5384(3) 0.4608(2) 0.0625(10) Uani 1 1 d . . . . .
H25 H 0.7024 0.5258 0.5283 0.075 Uiso 1 1 calc R U . . .
C7 C 1.0150(3) 0.1861(3) 0.0566(3) 0.0616(10) Uani 1 1 d . . . . .
H7A H 1.0032 0.1358 0.1207 0.074 Uiso 1 1 calc R U . . .
H7B H 1.0851 0.1953 0.0503 0.074 Uiso 1 1 calc R U . . .
C53 C 0.4284(3) 0.2147(3) 0.8476(2) 0.0688(11) Uani 1 1 d . . . . .
H53 H 0.3895 0.2118 0.9113 0.083 Uiso 1 1 calc R U . . .
C49 C 0.5951(3) 0.2119(3) 0.5678(2) 0.0587(10) Uani 1 1 d . . . . .
C3 C 0.7124(3) 0.6817(3) -0.0731(2) 0.0598(9) Uani 1 1 d . . . . .
H3A H 0.7786 0.6826 -0.0590 0.090 Uiso 1 1 calc R U . . .
H3B H 0.6558 0.7502 -0.0734 0.090 Uiso 1 1 calc R U . . .
H3C H 0.7257 0.6691 -0.1371 0.090 Uiso 1 1 calc R U . . .
C24 C 0.7719(3) 0.6204(3) 0.4158(3) 0.0628(10) Uani 1 1 d . . . . .
H24 H 0.7728 0.6629 0.4530 0.075 Uiso 1 1 calc R U . . .
C1 C 0.5707(3) 0.5958(3) -0.0121(3) 0.0592(9) Uani 1 1 d . . . . .
H1A H 0.5805 0.5787 -0.0734 0.089 Uiso 1 1 calc R U . . .
H1B H 0.5176 0.6666 -0.0155 0.089 Uiso 1 1 calc R U . . .
H1C H 0.5455 0.5434 0.0419 0.089 Uiso 1 1 calc R U . . .
C17 C 1.0557(3) 0.3087(3) -0.6293(2) 0.0613(10) Uani 1 1 d . . . . .
H17 H 1.1089 0.3268 -0.6811 0.074 Uiso 1 1 calc R U . . .
C47 C 0.7175(3) -0.0438(3) -0.2227(3) 0.0598(9) Uani 1 1 d . . . . .
H47 H 0.6797 -0.0818 -0.2338 0.072 Uiso 1 1 calc R U . . .
C35 C 0.8246(3) -0.0732(3) 0.3997(2) 0.0622(10) Uani 1 1 d . . . . .
H35A H 0.7980 -0.1333 0.4366 0.075 Uiso 1 1 calc R U . . .
H35B H 0.8799 -0.0755 0.4337 0.075 Uiso 1 1 calc R U . . .
C30 C 0.4621(3) 0.3182(3) 0.3566(2) 0.0685(11) Uani 1 1 d . . . . .
H30 H 0.4508 0.3340 0.4203 0.082 Uiso 1 1 calc R U . . .
C45 C 0.8526(3) 0.0362(3) -0.2766(3) 0.0668(10) Uani 1 1 d . . . . .
H45 H 0.9087 0.0536 -0.3248 0.080 Uiso 1 1 calc R U . . .
C44 C 0.8269(3) 0.0667(3) -0.1924(3) 0.0623(10) Uani 1 1 d . . . . .
H44 H 0.8654 0.1047 -0.1823 0.075 Uiso 0.77(2) 1 calc R U P A 1
H44A H 0.8654 0.1047 -0.1823 0.075 Uiso 0.23(2) 1 calc R U P A 2
C51 C 0.5710(3) 0.2606(3) 0.7279(3) 0.0668(10) Uani 1 1 d . . . . .
H51 H 0.6281 0.2891 0.7080 0.080 Uiso 1 1 calc R U . . .
C33 C 0.5657(3) 0.1348(3) 0.4509(2) 0.0717(11) Uani 1 1 d . . . . .
H33 H 0.5076 0.1066 0.4546 0.086 Uiso 1 1 calc R U . . .
C52 C 0.5127(4) 0.2553(3) 0.8186(3) 0.0735(12) Uani 1 1 d . . . . .
H52 H 0.5301 0.2799 0.8627 0.088 Uiso 1 1 calc R U . . .
C32 C 0.5600(3) 0.2153(3) 0.3584(3) 0.0802(13) Uani 1 1 d . . . . .
H32 H 0.6220 0.2391 0.3523 0.096 Uiso 1 1 calc R U . . .
C36 C 0.8704(3) -0.0794(3) 0.2984(3) 0.0764(12) Uani 1 1 d . . . . .
H36A H 0.8914 -0.0166 0.2613 0.115 Uiso 1 1 calc R U . . .
H36B H 0.8165 -0.0823 0.2672 0.115 Uiso 1 1 calc R U . . .
H36C H 0.9337 -0.1434 0.2996 0.115 Uiso 1 1 calc R U . . .
C8 C 1.0143(3) 0.1450(3) -0.0236(3) 0.0785(12) Uani 1 1 d . . . . .
H8A H 1.0288 0.1942 -0.0867 0.118 Uiso 1 1 calc R U . . .
H8B H 0.9438 0.1386 -0.0178 0.118 Uiso 1 1 calc R U . . .
H8C H 1.0699 0.0752 -0.0190 0.118 Uiso 1 1 calc R U . . .
C29 C 0.3584(3) 0.3091(3) 0.3463(3) 0.0762(12) Uani 1 1 d . . . . .
H29A H 0.3642 0.3007 0.2816 0.114 Uiso 1 1 calc R U . . .
H29B H 0.2985 0.3734 0.3539 0.114 Uiso 1 1 calc R U . . .
H29C H 0.3454 0.2472 0.3966 0.114 Uiso 1 1 calc R U . . .
C31 C 0.4860(3) 0.4101(3) 0.2774(3) 0.0902(13) Uani 1 1 d . . . . .
H31A H 0.5481 0.4204 0.2895 0.135 Uiso 1 1 calc R U . . .
H31B H 0.4234 0.4745 0.2771 0.135 Uiso 1 1 calc R U . . .
H31C H 0.5018 0.3952 0.2141 0.135 Uiso 1 1 calc R U . . .
C40B C 0.6408(3) 0.1112(3) 0.1010(2) 0.0490(8) Uani 0.23(2) 1 d . . P A 2
C43B C 0.7449(3) 0.0421(3) -0.1222(2) 0.0506(9) Uani 0.23(2) 1 d . . P A 2
N5B N 0.7096(14) 0.1074(13) 0.0091(17) 0.037(7) Uani 0.23(2) 1 d . . P A 2
N6B N 0.6812(18) 0.0444(19) -0.016(2) 0.042(6) Uani 0.23(2) 1 d . . P A 2


_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
O2 C6 1.320(3) . ?
O2 C7 1.445(4) . ?
O1 C6 1.200(3) . ?
O6 C34 1.319(3) . ?
O6 C35 1.453(4) . ?
O5 C34 1.195(3) . ?
O3 C21 1.206(3) . ?
O4 C28 1.209(3) . ?
O8 C56 1.200(3) . ?
N1 C28 1.391(4) . ?
N1 C21 1.399(4) . ?
N1 C5 1.458(4) . ?
N2 N3 1.254(3) . ?
N2 C12 1.422(3) . ?
N3 C15 1.433(4) . ?
N4 C56 1.391(4) . ?
N4 C49 1.379(4) . ?
N4 C33 1.467(4) . ?
O7 C49 1.211(4) . ?
C12 C13 1.381(4) . ?
C12 C11 1.393(4) . ?
C27 C22 1.377(4) . ?
C27 C28 1.486(4) . ?
C27 C26 1.369(4) . ?
C22 C21 1.479(4) . ?
C22 C23 1.386(4) . ?
C15 C20 1.383(4) . ?
C15 C16 1.379(4) . ?
C9 C10 1.385(4) . ?
C9 C14 1.383(4) . ?
C9 C4 1.528(4) . ?
C6 C5 1.522(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(4) . ?
C55 C50 1.379(4) . ?
C55 C56 1.486(4) . ?
C55 C54 1.376(4) . ?
C34 C33 1.528(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(4) . ?
N5A C40A 1.482(9) . ?
N5A N6A 1.242(14) . ?
C11 H11 0.9500 . ?
C14 H14 0.9500 . ?
C40A C41 1.360(4) . ?
C40A C39 1.365(5) . ?
C41 H41 0.9500 . ?
C41 H41A 0.9500 . ?
C41 C42 1.375(4) . ?
C41 C40B 1.360(4) . ?
C2 H2 1.0000 . ?
C2 C4 1.548(4) . ?
C2 C3 1.521(4) . ?
C2 C1 1.520(4) . ?
C50 C49 1.483(5) . ?
C50 C51 1.367(5) . ?
C37 C42 1.385(4) . ?
C37 C38 1.398(4) . ?
C37 C32 1.504(4) . ?
N6A C43A 1.424(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.377(4) . ?
C42 H42 0.9500 . ?
C43A C48 1.392(4) . ?
C43A C44 1.383(5) . ?
C4 H4 1.0000 . ?
C4 C5 1.508(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C18 C17 1.372(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(5) . ?
C19 H19 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.379(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.393(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.353(5) . ?
C5 H5 1.0000 . ?
C39 H39 0.9500 . ?
C39 C40B 1.365(5) . ?
C39 N5B 1.96(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.365(5) . ?
C46 C45 1.363(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(4) . ?
C48 H48 0.9500 . ?
C48 H48A 0.9500 . ?
C48 C47 1.377(4) . ?
C48 C43B 1.392(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.492(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.389(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C24 H24 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C17 H17 0.9500 . ?
C47 H47 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.485(5) . ?
C30 H30 1.0000 . ?
C30 C32 1.549(5) . ?
C30 C29 1.518(5) . ?
C30 C31 1.505(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.372(5) . ?
C44 H44 0.9500 . ?
C44 H44A 0.9500 . ?
C44 C43B 1.383(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.365(5) . ?
C33 H33 1.0000 . ?
C33 C32 1.445(5) . ?
C52 H52 0.9500 . ?
C32 H32 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40B N5B 1.44(3) . ?
C43B N6B 1.59(3) . ?
N5B N6B 1.29(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 O2 C7 117.3(2) . . ?
C34 O6 C35 116.6(2) . . ?
C28 N1 C21 111.5(2) . . ?
C28 N1 C5 123.4(3) . . ?
C21 N1 C5 124.5(3) . . ?
N3 N2 C12 114.6(2) . . ?
N2 N3 C15 114.0(2) . . ?
C56 N4 C33 122.7(3) . . ?
C49 N4 C56 111.7(3) . . ?
C49 N4 C33 124.1(3) . . ?
C13 C12 N2 115.9(3) . . ?
C13 C12 C11 118.9(3) . . ?
C11 C12 N2 125.2(3) . . ?
C22 C27 C28 107.1(3) . . ?
C26 C27 C22 122.2(3) . . ?
C26 C27 C28 130.7(3) . . ?
C27 C22 C21 109.5(3) . . ?
C27 C22 C23 120.9(3) . . ?
C23 C22 C21 129.7(3) . . ?
C20 C15 N3 124.5(3) . . ?
C16 C15 N3 115.4(3) . . ?
C16 C15 C20 120.1(3) . . ?
C10 C9 C4 123.4(3) . . ?
C14 C9 C10 118.5(3) . . ?
C14 C9 C4 118.0(3) . . ?
O2 C6 C5 114.7(3) . . ?
O1 C6 O2 125.1(3) . . ?
O1 C6 C5 120.3(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C50 C55 C56 108.2(3) . . ?
C54 C55 C50 121.6(3) . . ?
C54 C55 C56 130.2(3) . . ?
O6 C34 C33 113.2(3) . . ?
O5 C34 O6 125.6(3) . . ?
O5 C34 C33 121.1(3) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
N6A N5A C40A 110.7(8) . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C41 C40A N5A 109.4(4) . . ?
C41 C40A C39 119.7(3) . . ?
C39 C40A N5A 130.9(4) . . ?
C40A C41 H41 119.6 . . ?
C40A C41 C42 120.7(3) . . ?
C42 C41 H41 119.6 . . ?
C42 C41 H41A 119.6 . . ?
C40B C41 H41A 119.6 . . ?
C40B C41 C42 120.7(3) . . ?
C4 C2 H2 106.8 . . ?
C3 C2 H2 106.8 . . ?
C3 C2 C4 115.7(3) . . ?
C1 C2 H2 106.8 . . ?
C1 C2 C4 109.9(3) . . ?
C1 C2 C3 110.3(3) . . ?
C55 C50 C49 107.5(3) . . ?
C51 C50 C55 121.8(3) . . ?
C51 C50 C49 130.6(3) . . ?
O4 C28 N1 124.0(3) . . ?
O4 C28 C27 129.5(3) . . ?
N1 C28 C27 106.5(3) . . ?
C42 C37 C38 117.0(3) . . ?
C42 C37 C32 124.6(3) . . ?
C38 C37 C32 118.4(3) . . ?
O8 C56 N4 125.3(3) . . ?
O8 C56 C55 129.0(3) . . ?
N4 C56 C55 105.8(3) . . ?
N5A N6A C43A 111.4(8) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C41 C42 C37 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
O3 C21 N1 125.1(3) . . ?
O3 C21 C22 129.6(3) . . ?
N1 C21 C22 105.3(3) . . ?
C48 C43A N6A 130.5(4) . . ?
C44 C43A N6A 110.0(4) . . ?
C44 C43A C48 119.5(3) . . ?
C9 C4 C2 112.3(2) . . ?
C9 C4 H4 106.1 . . ?
C2 C4 H4 106.1 . . ?
C5 C4 C9 113.5(2) . . ?
C5 C4 C2 112.2(3) . . ?
C5 C4 H4 106.1 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(3) . . ?
C27 C26 H26 121.4 . . ?
C27 C26 C25 117.1(3) . . ?
C25 C26 H26 121.4 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C22 C23 H23 121.3 . . ?
C24 C23 C22 117.3(3) . . ?
C24 C23 H23 121.3 . . ?
C55 C54 H54 121.7 . . ?
C55 C54 C53 116.6(3) . . ?
C53 C54 H54 121.7 . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.8(3) . . ?
C39 C38 H38 119.1 . . ?
N1 C5 C6 106.5(2) . . ?
N1 C5 C4 112.7(2) . . ?
N1 C5 H5 106.0 . . ?
C6 C5 H5 106.0 . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 106.0 . . ?
C40A C39 H39 119.9 . . ?
C38 C39 C40A 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40B 120.2(3) . . ?
C38 C39 N5B 167.7(6) . . ?
C40B C39 N5B 47.6(6) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.9(3) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C43A C48 H48 120.5 . . ?
C47 C48 C43A 119.1(3) . . ?
C47 C48 H48 120.5 . . ?
C47 C48 H48A 120.5 . . ?
C47 C48 C43B 119.1(3) . . ?
C43B C48 H48A 120.5 . . ?
C26 C25 H25 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
O2 C7 H7A 110.3 . . ?
O2 C7 H7B 110.3 . . ?
O2 C7 C8 107.3(3) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
C54 C53 H53 119.5 . . ?
C52 C53 C54 121.0(3) . . ?
C52 C53 H53 119.5 . . ?
N4 C49 C50 106.6(3) . . ?
O7 C49 N4 124.0(3) . . ?
O7 C49 C50 129.4(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 C24 C25 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C46 C47 C48 120.9(3) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
O6 C35 H35A 110.4 . . ?
O6 C35 H35B 110.4 . . ?
O6 C35 C36 106.5(3) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C32 C30 H30 107.3 . . ?
C29 C30 H30 107.3 . . ?
C29 C30 C32 113.9(3) . . ?
C31 C30 H30 107.3 . . ?
C31 C30 C32 110.4(3) . . ?
C31 C30 C29 110.3(3) . . ?
C46 C45 H45 119.7 . . ?
C46 C45 C44 120.7(3) . . ?
C44 C45 H45 119.7 . . ?
C43A C44 H44 120.1 . . ?
C45 C44 C43A 119.9(3) . . ?
C45 C44 H44 120.1 . . ?
C45 C44 H44A 120.1 . . ?
C45 C44 C43B 119.9(3) . . ?
C43B C44 H44A 120.1 . . ?
C50 C51 H51 121.2 . . ?
C52 C51 C50 117.5(4) . . ?
C52 C51 H51 121.2 . . ?
N4 C33 C34 106.5(3) . . ?
N4 C33 H33 103.2 . . ?
C34 C33 H33 103.2 . . ?
C32 C33 N4 116.2(3) . . ?
C32 C33 C34 121.9(3) . . ?
C32 C33 H33 103.2 . . ?
C53 C52 H52 119.3 . . ?
C51 C52 C53 121.5(3) . . ?
C51 C52 H52 119.3 . . ?
C37 C32 C30 114.3(3) . . ?
C37 C32 H32 103.0 . . ?
C30 C32 H32 103.0 . . ?
C33 C32 C37 116.0(3) . . ?
C33 C32 C30 114.9(3) . . ?
C33 C32 H32 103.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C41 C40B C39 119.7(3) . . ?
C41 C40B N5B 152.0(8) . . ?
C39 C40B N5B 88.2(8) . . ?
C48 C43B N6B 93.8(10) . . ?
C44 C43B C48 119.5(3) . . ?
C44 C43B N6B 146.5(10) . . ?
C40B N5B C39 44.2(8) . . ?
N6B N5B C39 144(3) . . ?
N6B N5B C40B 100(2) . . ?
N5B N6B C43B 105(2) . . ?

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
O2 C6 C5 N1 136.4(3) . . . . ?
O2 C6 C5 C4 7.9(4) . . . . ?
O1 C6 C5 N1 -45.7(4) . . . . ?
O1 C6 C5 C4 -174.1(3) . . . . ?
O6 C34 C33 N4 -141.6(3) . . . . ?
O6 C34 C33 C32 -5.0(5) . . . . ?
O5 C34 C33 N4 41.7(5) . . . . ?
O5 C34 C33 C32 178.4(4) . . . . ?
N2 N3 C15 C20 -0.9(4) . . . . ?
N2 N3 C15 C16 178.4(3) . . . . ?
N2 C12 C13 C14 179.1(3) . . . . ?
N2 C12 C11 C10 -178.8(3) . . . . ?
N3 N2 C12 C13 -178.9(3) . . . . ?
N3 N2 C12 C11 1.1(4) . . . . ?
N3 C15 C20 C19 179.3(3) . . . . ?
N3 C15 C16 C17 180.0(3) . . . . ?
N4 C33 C32 C37 -175.8(3) . . . . ?
N4 C33 C32 C30 -38.8(5) . . . . ?
C12 N2 N3 C15 179.3(2) . . . . ?
C12 C13 C14 C9 -0.4(5) . . . . ?
C27 C22 C21 O3 179.1(3) . . . . ?
C27 C22 C21 N1 0.0(3) . . . . ?
C27 C22 C23 C24 -1.8(4) . . . . ?
C27 C26 C25 C24 0.3(5) . . . . ?
C22 C27 C28 O4 174.8(3) . . . . ?
C22 C27 C28 N1 -3.2(3) . . . . ?
C22 C27 C26 C25 -1.5(5) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C15 C20 C19 C18 0.6(5) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C4 C5 N1 179.7(3) . . . . ?
C9 C4 C5 C6 -54.8(4) . . . . ?
C6 O2 C7 C8 -153.0(3) . . . . ?
C13 C12 C11 C10 1.2(4) . . . . ?
C55 C50 C49 N4 4.0(3) . . . . ?
C55 C50 C49 O7 -175.2(4) . . . . ?
C55 C50 C51 C52 1.4(5) . . . . ?
C55 C54 C53 C52 0.4(5) . . . . ?
C34 O6 C35 C36 159.2(3) . . . . ?
C34 C33 C32 C37 51.3(6) . . . . ?
C34 C33 C32 C30 -171.7(3) . . . . ?
C10 C9 C14 C13 1.4(4) . . . . ?
C10 C9 C4 C2 81.9(4) . . . . ?
C10 C9 C4 C5 -46.6(4) . . . . ?
N5A C40A C41 C42 178.6(4) . . . . ?
N5A C40A C39 C38 -179.7(4) . . . . ?
N5A N6A C43A C48 0.0(6) . . . . ?
N5A N6A C43A C44 178.2(4) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C14 C9 C10 C11 -1.1(4) . . . . ?
C14 C9 C4 C2 -97.5(3) . . . . ?
C14 C9 C4 C5 134.0(3) . . . . ?
C40A N5A N6A C43A 179.4(4) . . . . ?
C40A C41 C42 C37 1.3(5) . . . . ?
C41 C40A C39 C38 0.9(5) . . . . ?
C41 C40B N5B C39 177.4(11) . . . . ?
C41 C40B N5B N6B -10.5(18) . . . . ?
C2 C4 C5 N1 51.1(4) . . . . ?
C2 C4 C5 C6 176.6(3) . . . . ?
C50 C55 C56 O8 -178.7(3) . . . . ?
C50 C55 C56 N4 0.2(3) . . . . ?
C50 C55 C54 C53 0.2(5) . . . . ?
C50 C51 C52 C53 -0.7(5) . . . . ?
C28 N1 C21 O3 178.7(3) . . . . ?
C28 N1 C21 C22 -2.2(3) . . . . ?
C28 N1 C5 C6 -59.1(3) . . . . ?
C28 N1 C5 C4 72.8(4) . . . . ?
C28 C27 C22 C21 2.0(3) . . . . ?
C28 C27 C22 C23 -177.0(3) . . . . ?
C28 C27 C26 C25 177.6(3) . . . . ?
C37 C38 C39 C40A 0.7(5) . . . . ?
C37 C38 C39 C40B 0.7(5) . . . . ?
C37 C38 C39 N5B 3(2) . . . . ?
C56 N4 C49 O7 175.3(3) . . . . ?
C56 N4 C49 C50 -4.0(4) . . . . ?
C56 N4 C33 C34 -98.0(4) . . . . ?
C56 N4 C33 C32 122.5(4) . . . . ?
C56 C55 C50 C49 -2.5(3) . . . . ?
C56 C55 C50 C51 179.6(3) . . . . ?
C56 C55 C54 C53 179.2(3) . . . . ?
N6A N5A C40A C41 179.4(4) . . . . ?
N6A N5A C40A C39 -0.1(8) . . . . ?
N6A C43A C48 C47 177.0(3) . . . . ?
N6A C43A C44 C45 -177.6(3) . . . . ?
C20 C15 C16 C17 -0.6(5) . . . . ?
C42 C41 C40B C39 -1.9(5) . . . . ?
C42 C41 C40B N5B -178.8(11) . . . . ?
C42 C37 C38 C39 -1.2(5) . . . . ?
C42 C37 C32 C30 -78.7(5) . . . . ?
C42 C37 C32 C33 58.5(5) . . . . ?
C21 N1 C28 O4 -174.8(3) . . . . ?
C21 N1 C28 C27 3.4(3) . . . . ?
C21 N1 C5 C6 112.0(3) . . . . ?
C21 N1 C5 C4 -116.1(3) . . . . ?
C21 C22 C23 C24 179.5(3) . . . . ?
C43A C48 C47 C46 0.9(5) . . . . ?
C4 C9 C10 C11 179.5(3) . . . . ?
C4 C9 C14 C13 -179.2(3) . . . . ?
C26 C27 C22 C21 -178.8(3) . . . . ?
C26 C27 C22 C23 2.3(5) . . . . ?
C26 C27 C28 O4 -4.4(6) . . . . ?
C26 C27 C28 N1 177.6(3) . . . . ?
C26 C25 C24 C23 0.1(5) . . . . ?
C19 C18 C17 C16 0.0(5) . . . . ?
C23 C22 C21 O3 -2.1(5) . . . . ?
C23 C22 C21 N1 178.8(3) . . . . ?
C54 C55 C50 C49 176.6(3) . . . . ?
C54 C55 C50 C51 -1.2(5) . . . . ?
C54 C55 C56 O8 2.2(6) . . . . ?
C54 C55 C56 N4 -178.9(3) . . . . ?
C54 C53 C52 C51 -0.2(5) . . . . ?
C38 C37 C42 C41 0.2(4) . . . . ?
C38 C37 C32 C30 100.5(4) . . . . ?
C38 C37 C32 C33 -122.3(4) . . . . ?
C38 C39 C40B C41 0.9(5) . . . . ?
C38 C39 C40B N5B 179.5(5) . . . . ?
C5 N1 C28 O4 -2.7(5) . . . . ?
C5 N1 C28 C27 175.4(2) . . . . ?
C5 N1 C21 O3 6.7(5) . . . . ?
C5 N1 C21 C22 -174.1(2) . . . . ?
C39 C40A C41 C42 -1.9(5) . . . . ?
C39 C40B N5B N6B 172.1(11) . . . . ?
C39 N5B N6B C43B -175.5(13) . . . . ?
C46 C45 C44 C43A -0.3(5) . . . . ?
C46 C45 C44 C43B -0.3(5) . . . . ?
C16 C15 C20 C19 0.0(5) . . . . ?
C48 C43A C44 C45 0.9(5) . . . . ?
C48 C43B N6B N5B -171.7(12) . . . . ?
C7 O2 C6 O1 -5.0(4) . . . . ?
C7 O2 C6 C5 172.8(3) . . . . ?
C49 N4 C56 O8 -178.6(3) . . . . ?
C49 N4 C56 C55 2.5(3) . . . . ?
C49 N4 C33 C34 66.8(4) . . . . ?
C49 N4 C33 C32 -72.7(5) . . . . ?
C49 C50 C51 C52 -175.9(3) . . . . ?
C3 C2 C4 C9 -58.7(4) . . . . ?
C3 C2 C4 C5 70.5(3) . . . . ?
C1 C2 C4 C9 67.0(3) . . . . ?
C1 C2 C4 C5 -163.8(3) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C47 C46 C45 C44 0.1(5) . . . . ?
C47 C48 C43B C44 -1.1(5) . . . . ?
C47 C48 C43B N6B -177.8(8) . . . . ?
C35 O6 C34 O5 5.7(5) . . . . ?
C35 O6 C34 C33 -170.8(3) . . . . ?
C45 C46 C47 C48 -0.4(5) . . . . ?
C45 C44 C43B C48 0.9(5) . . . . ?
C45 C44 C43B N6B 174.9(14) . . . . ?
C44 C43A C48 C47 -1.1(5) . . . . ?
C44 C43B N6B N5B 14(2) . . . . ?
C51 C50 C49 N4 -178.4(3) . . . . ?
C51 C50 C49 O7 2.4(6) . . . . ?
C33 N4 C56 O8 -12.0(5) . . . . ?
C33 N4 C56 C55 169.0(3) . . . . ?
C33 N4 C49 O7 9.0(5) . . . . ?
C33 N4 C49 C50 -170.3(3) . . . . ?
C32 C37 C42 C41 179.4(3) . . . . ?
C32 C37 C38 C39 179.6(3) . . . . ?
C29 C30 C32 C37 58.4(5) . . . . ?
C29 C30 C32 C33 -79.3(4) . . . . ?
C31 C30 C32 C37 -66.3(5) . . . . ?
C31 C30 C32 C33 155.9(4) . . . . ?
C40B C41 C42 C37 1.3(5) . . . . ?
C40B N5B N6B C43B 175.1(9) . . . . ?
C43B C48 C47 C46 0.9(5) . . . . ?
N5B C39 C40B C41 -178.6(6) . . . . ?

_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 1.851
_oxdiff_exptl_absorpt_empirical_full_min 0.617
####################################################################### 
# 
# 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_iiserm-2nd
_database_code_depnum_ccdc_archive 'CCDC 2204634'
loop_
_audit_author_name
_audit_author_address
'Srinivasarao Arulananda Babu'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H28 N4 O4'
_chemical_formula_sum            'C31 H28 N4 O4'
_chemical_formula_weight         520.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
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                   7.8770(3)
_cell_length_b                   40.4437(13)
_cell_length_c                   8.8989(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.270(4)
_cell_angle_gamma                90
_cell_volume                     2770.19(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0100
_cell_measurement_theta_min      3.3190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23801
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.090
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -35.78   0.38   15.00    --   -9.95 136.00 114.00   69
  2  ω    -63.00  -8.66   0.38   15.00    --   -9.95 133.00 -63.00  143
  3  ω     10.00  36.22   0.38   15.00    --   10.22-133.00-131.00   69
  4  ω     13.00  38.08   0.38   15.00    --   10.22-136.00  50.00   66
  5  ω     17.00  43.22   0.38   15.00    --   -9.95  57.00 -30.00   69
  6  ω    -52.00 -24.64   0.38   15.00    --   -9.95 125.00-180.00   72
  7  ω    -53.00 -25.64   0.38   15.00    --   -9.95 -38.00  30.00   72
  8  ω     10.00  36.22   0.38   15.00    --   10.22-125.00 -30.00   69
  9  ω    -17.00  17.20   0.38   15.00    --   10.22 -99.00-180.00   90
 10  ω    -19.00  33.06   0.38   15.00    --   10.22 -99.00 -30.00  137
 11  ω    -53.00 -15.76   0.38   15.00    --   10.22 -57.00  60.00   98
 12  ω      8.00  58.16   0.38   15.00    --   10.22-125.00  90.00  132
 13  ω     -1.00  72.72   0.38   15.00    --   10.22  38.00 -60.00  194
;
_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      0.0401680000
_diffrn_orient_matrix_UB_12      -0.0034401000
_diffrn_orient_matrix_UB_13      -0.0624485000
_diffrn_orient_matrix_UB_21      -0.0037974000
_diffrn_orient_matrix_UB_22      -0.0171757000
_diffrn_orient_matrix_UB_23      0.0151288000
_diffrn_orient_matrix_UB_31      -0.0828475000
_diffrn_orient_matrix_UB_32      -0.0008818000
_diffrn_orient_matrix_UB_33      -0.0502418000
_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                2807
_reflns_number_total             5313
_reflns_odcompleteness_completeness 93.47
_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 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.058
_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)+(0.1030P)²+0.1365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.2144
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N3B, N3A}
{C19A, C19B}
3. Uiso/Uaniso restraints and constraints
Uanis(N3B) = Uanis(N3A)
Uanis(O2A) = Uanis(O2B)
Uanis(C19A) = Uanis(C19B)
4. Others
 Sof(O2B)=Sof(N3A)=Sof(H3A)=Sof(C19A)=1-FVAR(1)
 Sof(N3B)=Sof(H3B)=Sof(C19B)=Sof(O2A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C11(H11)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B)
5.c Aromatic/amide H refined with riding coordinates:
 N3B(H3B), N1(H1), C14(H14), C18(H18), C16(H16), C17(H17), C7(H7), C29(H29),
 C5(H5), C3(H3), C8(H8), C9(H9), C4(H4), C26(H26), C28(H28), C27(H27), N3A(H3A)
5.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C20(H20A,H20B,H20C)
;
_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
N4 N 0.6487(3) 0.55853(5) 0.4407(3) 0.0573(7) Uani 1 1 d . . . . .
O4 O 0.9159(3) 0.58325(5) 0.4788(3) 0.0809(7) Uani 1 1 d . . . . .
N3B N 0.3803(3) 0.72914(5) 0.5317(3) 0.0602(7) Uani 0.587(4) 1 d . . P A 2
H3B H 0.3937 0.7378 0.6216 0.072 Uiso 0.587(4) 1 calc R U P A 2
O3 O 0.4180(3) 0.52342(5) 0.3618(3) 0.0877(8) Uani 1 1 d . . . . .
O1 O 0.6702(3) 0.56656(5) 0.7611(3) 0.0864(8) Uani 1 1 d . . . . .
N1 N 0.7079(3) 0.62061(6) 0.7156(3) 0.0606(7) Uani 1 1 d . . . . .
H1 H 0.6876 0.6354 0.6446 0.073 Uiso 1 1 calc R U . . .
N2 N 0.7948(3) 0.68392(6) 0.7402(3) 0.0650(7) Uani 1 1 d . . . . .
C14 C 0.4382(4) 0.67244(6) 0.4633(3) 0.0481(7) Uani 1 1 d . . . . .
H14 H 0.5353 0.6799 0.4292 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3987(3) 0.63899(6) 0.4579(3) 0.0460(7) Uani 1 1 d . . . . .
C18 C 0.2510(4) 0.62870(6) 0.5053(3) 0.0500(7) Uani 1 1 d . . . . .
H18 H 0.2210 0.6064 0.4996 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3346(4) 0.69472(6) 0.5189(3) 0.0508(7) Uani 1 1 d . . . . .
C12 C 0.5167(4) 0.61465(6) 0.3985(3) 0.0534(7) Uani 1 1 d . . . . .
H12 H 0.6269 0.6260 0.3992 0.064 Uiso 1 1 calc R U . . .
C16 C 0.1901(4) 0.68419(7) 0.5683(3) 0.0591(8) Uani 1 1 d . . . . .
H16 H 0.1210 0.6993 0.6067 0.071 Uiso 1 1 calc R U . . .
C1 C 0.8417(4) 0.66539(8) 0.8692(3) 0.0578(8) Uani 1 1 d . . . . .
C6 C 0.7970(4) 0.63146(7) 0.8615(3) 0.0584(8) Uani 1 1 d . . . . .
C17 C 0.1483(4) 0.65096(7) 0.5605(3) 0.0589(8) Uani 1 1 d . . . . .
H17 H 0.0500 0.6437 0.5930 0.071 Uiso 1 1 calc R U . . .
C31 C 0.8218(4) 0.56021(7) 0.4302(4) 0.0593(8) Uani 1 1 d . . . . .
C10 C 0.6498(4) 0.58965(8) 0.6729(4) 0.0589(8) Uani 1 1 d . . . . .
C21 C 0.4391(4) 0.60476(7) 0.2325(3) 0.0622(8) Uani 1 1 d . . . . .
H21A H 0.5107 0.5875 0.2023 0.075 Uiso 1 1 calc R U . . .
H21B H 0.3245 0.5955 0.2279 0.075 Uiso 1 1 calc R U . . .
C11 C 0.5573(4) 0.58431(6) 0.5065(3) 0.0555(8) Uani 1 1 d . . . . .
H11 H 0.4441 0.5748 0.5112 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5695(4) 0.52994(7) 0.3722(4) 0.0639(9) Uani 1 1 d . . . . .
C30 C 0.8563(4) 0.52987(7) 0.3498(4) 0.0641(9) Uani 1 1 d . . . . .
C25 C 0.7055(4) 0.51159(7) 0.3170(4) 0.0673(9) Uani 1 1 d . . . . .
C22 C 0.4235(5) 0.63251(7) 0.1186(3) 0.0701(9) Uani 1 1 d . . . . .
H22A H 0.5376 0.6420 0.1231 0.084 Uiso 1 1 calc R U . . .
H22B H 0.3500 0.6496 0.1470 0.084 Uiso 1 1 calc R U . . .
C2 C 0.9336(4) 0.67916(10) 1.0097(4) 0.0731(10) Uani 1 1 d . . . . .
C7 C 0.8410(4) 0.61221(9) 0.9899(4) 0.0761(10) Uani 1 1 d . . . . .
H7 H 0.8124 0.5899 0.9860 0.091 Uiso 1 1 calc R U . . .
C29 C 1.0083(5) 0.51930(9) 0.3115(5) 0.0838(11) Uani 1 1 d . . . . .
H29 H 1.1098 0.5317 0.3357 0.101 Uiso 1 1 calc R U . . .
C5 C 0.8352(4) 0.71560(8) 0.7485(4) 0.0784(10) Uani 1 1 d . . . . .
H5 H 0.8004 0.7284 0.6605 0.094 Uiso 1 1 calc R U . . .
C3 C 0.9767(5) 0.71277(11) 1.0090(5) 0.0907(12) Uani 1 1 d . . . . .
H3 H 1.0403 0.7226 1.0979 0.109 Uiso 1 1 calc R U . . .
C8 C 0.9309(5) 0.62672(12) 1.1290(4) 0.0888(12) Uani 1 1 d . . . . .
H8 H 0.9594 0.6136 1.2166 0.107 Uiso 1 1 calc R U . . .
C23 C 0.3472(5) 0.62130(9) -0.0469(4) 0.0898(11) Uani 1 1 d . . . . .
H23A H 0.3412 0.6398 -0.1152 0.135 Uiso 1 1 calc R U . . .
H23B H 0.2326 0.6126 -0.0529 0.135 Uiso 1 1 calc R U . . .
H23C H 0.4200 0.6045 -0.0760 0.135 Uiso 1 1 calc R U . . .
C9 C 0.9763(5) 0.65873(12) 1.1391(4) 0.0907(12) Uani 1 1 d . . . . .
H9 H 1.0363 0.6674 1.2321 0.109 Uiso 1 1 calc R U . . .
C4 C 0.9262(5) 0.73101(10) 0.8799(5) 0.0919(12) Uani 1 1 d . . . . .
H4 H 0.9521 0.7534 0.8795 0.110 Uiso 1 1 calc R U . . .
C19B C 0.4031(6) 0.74813(8) 0.4228(4) 0.0895(12) Uani 0.587(4) 1 d . . P A 2
C26 C 0.6991(5) 0.48154(8) 0.2415(5) 0.0999(13) Uani 1 1 d . . . . .
H26 H 0.5975 0.4692 0.2170 0.120 Uiso 1 1 calc R U . . .
C28 C 1.0021(6) 0.48959(11) 0.2361(5) 0.1070(14) Uani 1 1 d . . . . .
H28 H 1.1011 0.4820 0.2058 0.128 Uiso 1 1 calc R U . . .
C27 C 0.8532(7) 0.47080(10) 0.2040(6) 0.1189(16) Uani 1 1 d . . . . .
H27 H 0.8554 0.4504 0.1562 0.143 Uiso 1 1 calc R U . . .
O2A O 0.3274(7) 0.73731(9) 0.2836(5) 0.0914(14) Uani 0.587(4) 1 d . . P A 2
O2B O 0.4893(11) 0.73693(13) 0.3180(7) 0.0914(14) Uani 0.413(4) 1 d . . P A 1
N3A N 0.3803(3) 0.72914(5) 0.5317(3) 0.0602(7) Uani 0.413(4) 1 d . . P A 1
H3A H 0.3937 0.7378 0.6216 0.072 Uiso 0.413(4) 1 calc R U P A 1
C19A C 0.4031(6) 0.74813(8) 0.4228(4) 0.0895(12) Uani 0.413(4) 1 d . . P A 1
C20 C 0.4494(5) 0.78361(7) 0.4583(4) 0.0866(11) Uani 1 1 d . . . . .
H20A H 0.3511 0.7973 0.4172 0.130 Uiso 1 1 calc R U . A 1
H20B H 0.5450 0.7897 0.4127 0.130 Uiso 1 1 calc R U . A 1
H20C H 0.4819 0.7866 0.5677 0.130 Uiso 1 1 calc R U . A 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
N4 C31 1.387(4) . ?
N4 C11 1.459(3) . ?
N4 C24 1.391(3) . ?
O4 C31 1.212(3) . ?
N3B H3B 0.8600 . ?
N3B C15 1.436(3) . ?
N3B C19B 1.279(4) . ?
O3 C24 1.207(3) . ?
O1 C10 1.209(3) . ?
N1 H1 0.8600 . ?
N1 C6 1.409(4) . ?
N1 C10 1.359(3) . ?
N2 C1 1.354(4) . ?
N2 C5 1.319(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.387(3) . ?
C14 C15 1.377(4) . ?
C13 C18 1.384(4) . ?
C13 C12 1.523(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.369(4) . ?
C15 C16 1.372(4) . ?
C15 N3A 1.436(3) . ?
C12 H12 0.9800 . ?
C12 C21 1.527(4) . ?
C12 C11 1.550(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(4) . ?
C1 C6 1.415(4) . ?
C1 C2 1.419(4) . ?
C6 C7 1.365(4) . ?
C17 H17 0.9300 . ?
C31 C30 1.475(4) . ?
C10 C11 1.520(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.500(4) . ?
C11 H11 0.9800 . ?
C24 C25 1.471(4) . ?
C30 C25 1.377(4) . ?
C30 C29 1.380(4) . ?
C25 C26 1.384(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.536(4) . ?
C2 C3 1.401(5) . ?
C2 C9 1.399(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.417(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.372(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.352(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.341(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C19B O2A 1.330(5) . ?
C19B C20 1.498(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.375(5) . ?
C27 H27 0.9300 . ?
O2B C19A 1.343(8) . ?
N3A H3A 0.8600 . ?
N3A C19A 1.279(4) . ?
C19A C20 1.498(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 N4 C11 124.6(2) . . ?
C31 N4 C24 111.5(2) . . ?
C24 N4 C11 123.8(2) . . ?
C15 N3B H3B 116.7 . . ?
C19B N3B H3B 116.7 . . ?
C19B N3B C15 126.5(3) . . ?
C6 N1 H1 116.0 . . ?
C10 N1 H1 116.0 . . ?
C10 N1 C6 128.1(3) . . ?
C5 N2 C1 118.1(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C14 C13 C12 119.6(3) . . ?
C18 C13 C14 118.7(3) . . ?
C18 C13 C12 121.7(2) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C14 C15 N3B 120.3(3) . . ?
C14 C15 N3A 120.3(3) . . ?
C16 C15 N3B 119.1(3) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 N3A 119.1(3) . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C21 110.9(2) . . ?
C13 C12 C11 110.9(2) . . ?
C21 C12 H12 107.5 . . ?
C21 C12 C11 112.3(2) . . ?
C11 C12 H12 107.5 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
N2 C1 C6 118.4(2) . . ?
N2 C1 C2 121.7(3) . . ?
C6 C1 C2 119.9(3) . . ?
N1 C6 C1 114.7(2) . . ?
C7 C6 N1 125.6(3) . . ?
C7 C6 C1 119.8(3) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N4 C31 C30 106.1(2) . . ?
O4 C31 N4 123.3(3) . . ?
O4 C31 C30 130.6(3) . . ?
O1 C10 N1 122.7(3) . . ?
O1 C10 C11 119.5(3) . . ?
N1 C10 C11 117.8(3) . . ?
C12 C21 H21A 108.6 . . ?
C12 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 C12 114.6(2) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
N4 C11 C12 111.8(2) . . ?
N4 C11 C10 108.5(2) . . ?
N4 C11 H11 105.5 . . ?
C12 C11 H11 105.5 . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 H11 105.5 . . ?
N4 C24 C25 106.0(3) . . ?
O3 C24 N4 124.0(3) . . ?
O3 C24 C25 130.0(3) . . ?
C25 C30 C31 108.1(3) . . ?
C25 C30 C29 122.4(3) . . ?
C29 C30 C31 129.5(3) . . ?
C30 C25 C24 108.3(3) . . ?
C30 C25 C26 121.0(3) . . ?
C26 C25 C24 130.7(3) . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C21 C22 C23 112.7(3) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C3 C2 C1 117.1(3) . . ?
C9 C2 C1 118.8(3) . . ?
C9 C2 C3 124.1(3) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.1(3) . . ?
C8 C7 H7 120.5 . . ?
C30 C29 H29 121.6 . . ?
C28 C29 C30 116.7(3) . . ?
C28 C29 H29 121.6 . . ?
N2 C5 H5 117.9 . . ?
N2 C5 C4 124.1(3) . . ?
C4 C5 H5 117.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.3(3) . . ?
C9 C8 H8 118.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C9 H9 120.0 . . ?
C8 C9 C2 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
N3B C19B O2A 113.6(3) . . ?
N3B C19B C20 118.9(3) . . ?
O2A C19B C20 123.6(3) . . ?
C25 C26 H26 121.8 . . ?
C25 C26 C27 116.5(3) . . ?
C27 C26 H26 121.8 . . ?
C29 C28 H28 119.2 . . ?
C29 C28 C27 121.7(4) . . ?
C27 C28 H28 119.2 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.7(4) . . ?
C28 C27 H27 119.2 . . ?
C15 N3A H3A 116.7 . . ?
C19A N3A C15 126.5(3) . . ?
C19A N3A H3A 116.7 . . ?
O2B C19A C20 109.5(4) . . ?
N3A C19A O2B 119.8(4) . . ?
N3A C19A C20 118.9(3) . . ?
C19A C20 H20A 109.5 . . ?
C19A C20 H20B 109.5 . . ?
C19A C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C31 C30 C25 -0.3(3) . . . . ?
N4 C31 C30 C29 -179.3(3) . . . . ?
N4 C24 C25 C30 -1.6(4) . . . . ?
N4 C24 C25 C26 179.5(4) . . . . ?
O4 C31 C30 C25 -179.3(3) . . . . ?
O4 C31 C30 C29 1.7(6) . . . . ?
N3B C15 C16 C17 -178.1(2) . . . . ?
O3 C24 C25 C30 177.1(4) . . . . ?
O3 C24 C25 C26 -1.8(6) . . . . ?
O1 C10 C11 N4 -56.4(4) . . . . ?
O1 C10 C11 C12 174.4(3) . . . . ?
N1 C6 C7 C8 -179.9(3) . . . . ?
N1 C10 C11 N4 123.0(3) . . . . ?
N1 C10 C11 C12 -6.2(4) . . . . ?
N2 C1 C6 N1 0.6(4) . . . . ?
N2 C1 C6 C7 -179.4(3) . . . . ?
N2 C1 C2 C3 -1.0(5) . . . . ?
N2 C1 C2 C9 179.3(3) . . . . ?
N2 C5 C4 C3 -0.4(6) . . . . ?
C14 C13 C18 C17 -1.8(4) . . . . ?
C14 C13 C12 C21 -100.9(3) . . . . ?
C14 C13 C12 C11 133.5(2) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C14 C15 N3A C19A 57.8(4) . . . . ?
C13 C14 C15 N3B 176.8(2) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C13 C14 C15 N3A 176.8(2) . . . . ?
C13 C18 C17 C16 0.7(4) . . . . ?
C13 C12 C21 C22 64.5(4) . . . . ?
C13 C12 C11 N4 171.7(2) . . . . ?
C13 C12 C11 C10 -60.6(3) . . . . ?
C18 C13 C12 C21 78.3(3) . . . . ?
C18 C13 C12 C11 -47.3(3) . . . . ?
C15 N3B C19B O2A 21.1(6) . . . . ?
C15 N3B C19B C20 179.6(3) . . . . ?
C15 C14 C13 C18 1.8(4) . . . . ?
C15 C14 C13 C12 -179.0(2) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C15 N3A C19A O2B -41.5(6) . . . . ?
C15 N3A C19A C20 179.6(3) . . . . ?
C12 C13 C18 C17 179.0(2) . . . . ?
C12 C21 C22 C23 179.2(3) . . . . ?
C16 C15 N3A C19A -124.7(4) . . . . ?
C1 N2 C5 C4 1.5(5) . . . . ?
C1 C6 C7 C8 0.1(5) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C1 C2 C9 C8 0.2(5) . . . . ?
C6 N1 C10 O1 -0.3(5) . . . . ?
C6 N1 C10 C11 -179.7(3) . . . . ?
C6 C1 C2 C3 178.9(3) . . . . ?
C6 C1 C2 C9 -0.9(5) . . . . ?
C6 C7 C8 C9 -0.8(6) . . . . ?
C31 N4 C11 C12 73.6(3) . . . . ?
C31 N4 C11 C10 -59.5(4) . . . . ?
C31 N4 C24 O3 -177.3(3) . . . . ?
C31 N4 C24 C25 1.4(3) . . . . ?
C31 C30 C25 C24 1.2(4) . . . . ?
C31 C30 C25 C26 -179.8(3) . . . . ?
C31 C30 C29 C28 179.9(4) . . . . ?
C10 N1 C6 C1 179.5(3) . . . . ?
C10 N1 C6 C7 -0.5(5) . . . . ?
C21 C12 C11 N4 47.0(3) . . . . ?
C21 C12 C11 C10 174.7(3) . . . . ?
C11 N4 C31 O4 1.8(5) . . . . ?
C11 N4 C31 C30 -177.2(2) . . . . ?
C11 N4 C24 O3 -0.8(5) . . . . ?
C11 N4 C24 C25 177.9(3) . . . . ?
C11 C12 C21 C22 -170.8(3) . . . . ?
C24 N4 C31 O4 178.3(3) . . . . ?
C24 N4 C31 C30 -0.8(3) . . . . ?
C24 N4 C11 C12 -102.4(3) . . . . ?
C24 N4 C11 C10 124.5(3) . . . . ?
C24 C25 C26 C27 179.9(4) . . . . ?
C30 C25 C26 C27 1.2(6) . . . . ?
C30 C29 C28 C27 -1.8(6) . . . . ?
C25 C30 C29 C28 1.0(5) . . . . ?
C25 C26 C27 C28 -2.0(7) . . . . ?
C2 C1 C6 N1 -179.3(3) . . . . ?
C2 C1 C6 C7 0.7(5) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C7 C8 C9 C2 0.6(6) . . . . ?
C29 C30 C25 C24 -179.7(3) . . . . ?
C29 C30 C25 C26 -0.7(5) . . . . ?
C29 C28 C27 C26 2.4(8) . . . . ?
C5 N2 C1 C6 179.3(3) . . . . ?
C5 N2 C1 C2 -0.8(5) . . . . ?
C3 C2 C9 C8 -179.6(4) . . . . ?
C9 C2 C3 C4 -178.1(4) . . . . ?
C19B N3B C15 C14 57.8(4) . . . . ?
C19B N3B C15 C16 -124.7(4) . . . . ?
N3A C15 C16 C17 -178.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.501
_oxdiff_exptl_absorpt_empirical_full_min 0.850
####################################################################### 
# 
# 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_iiserm-rt869
_database_code_depnum_ccdc_archive 'CCDC 2204636'
loop_
_audit_author_name
_audit_author_address
'Srinivasarao Arulananda Babu'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H27 N3 O4 S'
_chemical_formula_sum            'C32 H27 N3 O4 S'
_chemical_formula_weight         549.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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           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                   20.4643(6)
_cell_length_b                   8.6783(2)
_cell_length_c                   15.5406(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.069(3)
_cell_angle_gamma                90
_cell_volume                     2759.45(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12929
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1710
_cell_measurement_theta_min      3.3230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37375
_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         26.372
_diffrn_reflns_theta_min         3.263
_diffrn_ambient_temperature      293(2)
_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    -78.00 -53.00   0.50   15.00    --   -9.79 166.00-178.00   50
  2  ω    -52.00 -27.00   0.50   15.00    --   -9.79 116.00  34.00   50
  3  ω     38.00  64.00   0.50   15.00    --   10.07-166.00 159.00   52
  4  ω     26.00  53.00   0.50   15.00    --   10.07-116.00 -53.00   54
  5  ω    -54.00 -22.00   0.50   15.00    --   -9.79 125.00 120.00   64
  6  ω    -73.00   4.00   0.50   15.00    --   -9.79 -38.00-150.00  154
  7  ω    -30.00  -5.00   0.50   15.00    --   -9.79 125.00 -60.00   50
  8  ω    -22.00  35.00   0.50   15.00    --   -9.79  19.00  30.00  114
  9  ω    -72.00 -46.00   0.50   15.00    --   -9.79 -57.00 -60.00   52
 10  ω    -33.00  -7.00   0.50   15.00    --   10.07 131.00-179.16   52
 11  ω    -34.00   0.00   0.50   15.00    --   10.07 119.00  12.93   68
 12  ω     26.00  58.00   0.50   15.00    --   10.07-125.00  60.00   64
 13  ω     25.00  67.00   0.50   15.00    --   10.07  19.00  90.00   84
 14  ω    -17.00  41.00   0.50   15.00    --   10.07 -99.00-120.00  116
 15  ω    -12.00  43.00   0.50   15.00    --   10.07 -99.00 150.00  110
 16  ω     -4.00  35.00   0.50   15.00    --   10.07 -99.00   0.00   78
 17  ω    -60.00  22.00   0.50   15.00    --   10.07 -19.00  60.00  164
 18  ω     -2.00  67.00   0.50   15.00    --   10.07  19.00-120.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3418
_reflns_number_total             5639
_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 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.079
_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)+(0.0592P)²+0.2001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1368
_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
2.a Ternary CH refined with riding coordinates:
 C10(H10), C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C13(H13), C12(H12), C27(H27), C15(H15), C16(H16), C28(H28),
 C24(H24), C20(H20), C2(H2A), C30(H30), C29(H29), C21(H21), C22(H22), C23(H23),
 C3(H3), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C7(H7A,H7B,H7C)
;
_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
S1 S 0.45940(3) 0.87244(8) 0.38557(5) 0.0886(3) Uani 1 1 d . . . . .
O1 O 0.25660(7) 1.03463(15) 0.34516(10) 0.0635(4) Uani 1 1 d . . . . .
O4 O 0.23650(7) 0.47691(15) 0.44953(10) 0.0615(4) Uani 1 1 d . . . . .
O2 O 0.36652(7) 0.98346(16) 0.83682(10) 0.0642(4) Uani 1 1 d . . . . .
N3 N 0.19524(7) 0.68652(15) 0.37459(10) 0.0398(4) Uani 1 1 d . . . . .
O3 O 0.12969(8) 0.83918(16) 0.28903(10) 0.0716(5) Uani 1 1 d . . . . .
N1 N 0.32333(8) 0.83224(17) 0.33176(11) 0.0528(5) Uani 1 1 d . . . . .
H1 H 0.3339 0.7436 0.3525 0.063 Uiso 1 1 calc R U . . .
N2 N 0.31355(8) 1.18400(17) 0.77255(11) 0.0525(5) Uani 1 1 d . . . . .
H2 H 0.3059 1.2809 0.7779 0.063 Uiso 1 1 calc R U . . .
C10 C 0.18595(9) 0.9034(2) 0.48025(12) 0.0417(5) Uani 1 1 d . . . . .
H10 H 0.1682 0.9858 0.4436 0.050 Uiso 1 1 calc R U . . .
C11 C 0.22431(9) 0.9800(2) 0.55333(12) 0.0421(5) Uani 1 1 d . . . . .
C8 C 0.27111(9) 0.9025(2) 0.36281(12) 0.0427(5) Uani 1 1 d . . . . .
C9 C 0.23046(9) 0.80360(19) 0.42376(12) 0.0397(5) Uani 1 1 d . . . . .
H9 H 0.2612 0.7499 0.4625 0.048 Uiso 1 1 calc R U . . .
C25 C 0.20052(10) 0.5293(2) 0.39496(13) 0.0440(5) Uani 1 1 d . . . . .
C14 C 0.28580(10) 1.1129(2) 0.69921(13) 0.0447(5) Uani 1 1 d . . . . .
C26 C 0.15268(9) 0.4497(2) 0.33760(12) 0.0433(5) Uani 1 1 d . . . . .
C32 C 0.14635(10) 0.7135(2) 0.31345(13) 0.0479(5) Uani 1 1 d . . . . .
C13 C 0.23959(10) 1.1932(2) 0.65070(14) 0.0524(5) Uani 1 1 d . . . . .
H13 H 0.2287 1.2931 0.6666 0.063 Uiso 1 1 calc R U . . .
C19 C 0.12828(10) 0.8112(2) 0.51292(12) 0.0453(5) Uani 1 1 d . . . . .
C31 C 0.12017(10) 0.5588(2) 0.28860(12) 0.0474(5) Uani 1 1 d . . . . .
C12 C 0.20962(10) 1.1284(2) 0.57967(13) 0.0509(5) Uani 1 1 d . . . . .
H12 H 0.1788 1.1853 0.5485 0.061 Uiso 1 1 calc R U . . .
C1 C 0.36305(11) 0.8962(2) 0.26564(15) 0.0545(6) Uani 1 1 d . . . . .
C17 C 0.35077(10) 1.1196(2) 0.83566(14) 0.0504(5) Uani 1 1 d . . . . .
C27 C 0.13934(11) 0.2952(2) 0.32902(14) 0.0556(6) Uani 1 1 d . . . . .
H27 H 0.1620 0.2217 0.3613 0.067 Uiso 1 1 calc R U . . .
C15 C 0.30250(10) 0.9672(2) 0.67188(14) 0.0562(6) Uani 1 1 d . . . . .
H15 H 0.3343 0.9112 0.7019 0.067 Uiso 1 1 calc R U . . .
C16 C 0.27221(11) 0.9045(2) 0.60027(14) 0.0555(6) Uani 1 1 d . . . . .
H16 H 0.2847 0.8065 0.5827 0.067 Uiso 1 1 calc R U . . .
C28 C 0.09074(12) 0.2538(3) 0.27029(16) 0.0661(7) Uani 1 1 d . . . . .
H28 H 0.0802 0.1502 0.2634 0.079 Uiso 1 1 calc R U . . .
C24 C 0.06555(11) 0.8472(3) 0.48649(15) 0.0608(6) Uani 1 1 d . . . . .
H24 H 0.0586 0.9301 0.4495 0.073 Uiso 1 1 calc R U . . .
C20 C 0.13683(12) 0.6873(2) 0.56747(13) 0.0593(6) Uani 1 1 d . . . . .
H20 H 0.1787 0.6608 0.5866 0.071 Uiso 1 1 calc R U . . .
C2 C 0.33584(13) 0.9342(2) 0.18772(16) 0.0639(6) Uani 1 1 d . . . . .
H2A H 0.2910 0.9232 0.1791 0.077 Uiso 1 1 calc R U . . .
C30 C 0.07261(12) 0.5178(3) 0.22987(14) 0.0620(6) Uani 1 1 d . . . . .
H30 H 0.0510 0.5914 0.1965 0.074 Uiso 1 1 calc R U . . .
C29 C 0.05784(13) 0.3622(3) 0.22203(16) 0.0700(7) Uani 1 1 d . . . . .
H29 H 0.0252 0.3310 0.1835 0.084 Uiso 1 1 calc R U . . .
C6 C 0.42919(12) 0.9154(2) 0.28181(16) 0.0650(6) Uani 1 1 d . . . . .
C18 C 0.37293(13) 1.2265(3) 0.90576(15) 0.0711(7) Uani 1 1 d . . . . .
H18A H 0.3365 1.2526 0.9410 0.107 Uiso 1 1 calc R U . . .
H18B H 0.3905 1.3185 0.8809 0.107 Uiso 1 1 calc R U . . .
H18C H 0.4061 1.1770 0.9405 0.107 Uiso 1 1 calc R U . . .
C21 C 0.08333(15) 0.6013(3) 0.59418(15) 0.0741(7) Uani 1 1 d . . . . .
H21 H 0.0897 0.5174 0.6306 0.089 Uiso 1 1 calc R U . . .
C22 C 0.02165(14) 0.6400(3) 0.56703(17) 0.0777(8) Uani 1 1 d . . . . .
H22 H -0.0140 0.5826 0.5849 0.093 Uiso 1 1 calc R U . . .
C23 C 0.01267(12) 0.7623(3) 0.51402(18) 0.0788(8) Uani 1 1 d . . . . .
H23 H -0.0294 0.7895 0.4960 0.095 Uiso 1 1 calc R U . . .
C3 C 0.37303(19) 0.9881(3) 0.12182(19) 0.0941(9) Uani 1 1 d . . . . .
H3 H 0.3539 1.0128 0.0688 0.113 Uiso 1 1 calc R U . . .
C5 C 0.46712(15) 0.9710(3) 0.2144(2) 0.0929(9) Uani 1 1 d . . . . .
H5 H 0.5118 0.9852 0.2229 0.111 Uiso 1 1 calc R U . . .
C4 C 0.4386(2) 1.0048(4) 0.1356(2) 0.1068(11) Uani 1 1 d . . . . .
H4 H 0.4646 1.0397 0.0911 0.128 Uiso 1 1 calc R U . . .
C7 C 0.54227(15) 0.9347(4) 0.3824(3) 0.1353(14) Uani 1 1 d . . . . .
H7A H 0.5658 0.8713 0.3429 0.203 Uiso 1 1 calc R U . . .
H7B H 0.5619 0.9261 0.4388 0.203 Uiso 1 1 calc R U . . .
H7C H 0.5438 1.0401 0.3638 0.203 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
S1 C6 1.756(3) . ?
S1 C7 1.781(3) . ?
O1 C8 1.214(2) . ?
O4 C25 1.202(2) . ?
O2 C17 1.225(2) . ?
N3 C9 1.454(2) . ?
N3 C25 1.405(2) . ?
N3 C32 1.387(2) . ?
O3 C32 1.202(2) . ?
N1 H1 0.8600 . ?
N1 C8 1.329(2) . ?
N1 C1 1.434(3) . ?
N2 H2 0.8600 . ?
N2 C14 1.406(2) . ?
N2 C17 1.351(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.521(3) . ?
C10 C9 1.543(3) . ?
C10 C19 1.521(3) . ?
C11 C12 1.386(3) . ?
C11 C16 1.377(3) . ?
C8 C9 1.535(3) . ?
C9 H9 0.9800 . ?
C25 C26 1.482(3) . ?
C14 C13 1.386(3) . ?
C14 C15 1.379(3) . ?
C26 C31 1.379(3) . ?
C26 C27 1.374(3) . ?
C32 C31 1.494(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.373(3) . ?
C19 C24 1.376(3) . ?
C19 C20 1.378(3) . ?
C31 C30 1.369(3) . ?
C12 H12 0.9300 . ?
C1 C2 1.364(3) . ?
C1 C6 1.382(3) . ?
C17 C18 1.495(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(3) . ?
C16 H16 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.372(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.383(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.370(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.389(3) . ?
C29 H29 0.9300 . ?
C6 C5 1.401(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.365(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.354(4) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.363(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(4) . ?
C4 H4 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 S1 C7 103.27(16) . . ?
C25 N3 C9 121.68(15) . . ?
C32 N3 C9 125.87(14) . . ?
C32 N3 C25 111.72(15) . . ?
C8 N1 H1 118.2 . . ?
C8 N1 C1 123.58(16) . . ?
C1 N1 H1 118.2 . . ?
C14 N2 H2 115.8 . . ?
C17 N2 H2 115.8 . . ?
C17 N2 C14 128.34(17) . . ?
C11 C10 H10 107.2 . . ?
C11 C10 C9 111.60(15) . . ?
C9 C10 H10 107.2 . . ?
C19 C10 H10 107.2 . . ?
C19 C10 C11 111.93(15) . . ?
C19 C10 C9 111.40(14) . . ?
C12 C11 C10 120.98(17) . . ?
C16 C11 C10 122.68(16) . . ?
C16 C11 C12 116.23(18) . . ?
O1 C8 N1 123.11(18) . . ?
O1 C8 C9 122.30(17) . . ?
N1 C8 C9 114.59(16) . . ?
N3 C9 C10 113.53(15) . . ?
N3 C9 C8 109.60(14) . . ?
N3 C9 H9 107.2 . . ?
C10 C9 H9 107.2 . . ?
C8 C9 C10 111.70(14) . . ?
C8 C9 H9 107.2 . . ?
O4 C25 N3 124.74(18) . . ?
O4 C25 C26 129.59(17) . . ?
N3 C25 C26 105.66(17) . . ?
C13 C14 N2 118.77(17) . . ?
C15 C14 N2 123.57(18) . . ?
C15 C14 C13 117.65(18) . . ?
C31 C26 C25 108.57(16) . . ?
C27 C26 C25 129.84(19) . . ?
C27 C26 C31 121.59(19) . . ?
N3 C32 C31 106.02(16) . . ?
O3 C32 N3 124.51(18) . . ?
O3 C32 C31 129.5(2) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 C14 121.39(18) . . ?
C12 C13 H13 119.3 . . ?
C24 C19 C10 120.41(18) . . ?
C24 C19 C20 117.88(19) . . ?
C20 C19 C10 121.68(18) . . ?
C26 C31 C32 107.92(17) . . ?
C30 C31 C26 121.28(18) . . ?
C30 C31 C32 130.79(19) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.47(19) . . ?
C13 C12 H12 119.3 . . ?
C2 C1 N1 120.2(2) . . ?
C2 C1 C6 121.0(2) . . ?
C6 C1 N1 118.9(2) . . ?
O2 C17 N2 123.66(19) . . ?
O2 C17 C18 120.8(2) . . ?
N2 C17 C18 115.56(19) . . ?
C26 C27 H27 121.4 . . ?
C26 C27 C28 117.2(2) . . ?
C28 C27 H27 121.4 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.09(19) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 118.5 . . ?
C15 C16 C11 123.07(18) . . ?
C15 C16 H16 118.5 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(2) . . ?
C29 C28 H28 119.3 . . ?
C19 C24 H24 119.4 . . ?
C19 C24 C23 121.2(2) . . ?
C23 C24 H24 119.4 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C1 C2 H2A 119.2 . . ?
C1 C2 C3 121.5(3) . . ?
C3 C2 H2A 119.2 . . ?
C31 C30 H30 121.2 . . ?
C31 C30 C29 117.5(2) . . ?
C29 C30 H30 121.2 . . ?
C28 C29 C30 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C1 C6 S1 117.92(18) . . ?
C1 C6 C5 117.4(2) . . ?
C5 C6 S1 124.7(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C6 C5 C4 -178.5(2) . . . . ?
O1 C8 C9 N3 107.9(2) . . . . ?
O1 C8 C9 C10 -18.8(2) . . . . ?
O4 C25 C26 C31 176.9(2) . . . . ?
O4 C25 C26 C27 -3.5(4) . . . . ?
N3 C25 C26 C31 -1.8(2) . . . . ?
N3 C25 C26 C27 177.77(19) . . . . ?
N3 C32 C31 C26 2.1(2) . . . . ?
N3 C32 C31 C30 -178.5(2) . . . . ?
O3 C32 C31 C26 -176.6(2) . . . . ?
O3 C32 C31 C30 2.8(4) . . . . ?
N1 C8 C9 N3 -72.5(2) . . . . ?
N1 C8 C9 C10 160.75(17) . . . . ?
N1 C1 C2 C3 -176.6(2) . . . . ?
N1 C1 C6 S1 -4.4(3) . . . . ?
N1 C1 C6 C5 176.9(2) . . . . ?
N2 C14 C13 C12 -178.37(18) . . . . ?
N2 C14 C15 C16 178.80(19) . . . . ?
C10 C11 C12 C13 173.67(18) . . . . ?
C10 C11 C16 C15 -173.18(19) . . . . ?
C10 C19 C24 C23 178.50(19) . . . . ?
C10 C19 C20 C21 -177.78(19) . . . . ?
C11 C10 C9 N3 158.69(14) . . . . ?
C11 C10 C9 C8 -76.76(19) . . . . ?
C11 C10 C19 C24 119.99(19) . . . . ?
C11 C10 C19 C20 -61.9(2) . . . . ?
C8 N1 C1 C2 -57.8(3) . . . . ?
C8 N1 C1 C6 123.5(2) . . . . ?
C9 N3 C25 O4 -4.8(3) . . . . ?
C9 N3 C25 C26 173.97(15) . . . . ?
C9 N3 C32 O3 5.2(3) . . . . ?
C9 N3 C32 C31 -173.58(16) . . . . ?
C9 C10 C11 C12 142.65(18) . . . . ?
C9 C10 C11 C16 -41.5(2) . . . . ?
C9 C10 C19 C24 -114.3(2) . . . . ?
C9 C10 C19 C20 63.9(2) . . . . ?
C25 N3 C9 C10 -108.78(18) . . . . ?
C25 N3 C9 C8 125.55(17) . . . . ?
C25 N3 C32 O3 175.47(19) . . . . ?
C25 N3 C32 C31 -3.3(2) . . . . ?
C25 C26 C31 C32 -0.1(2) . . . . ?
C25 C26 C31 C30 -179.65(19) . . . . ?
C25 C26 C27 C28 179.09(19) . . . . ?
C14 N2 C17 O2 0.7(3) . . . . ?
C14 N2 C17 C18 -179.83(19) . . . . ?
C14 C13 C12 C11 -0.1(3) . . . . ?
C14 C15 C16 C11 -0.7(3) . . . . ?
C26 C31 C30 C29 0.6(3) . . . . ?
C26 C27 C28 C29 0.7(3) . . . . ?
C32 N3 C9 C10 60.6(2) . . . . ?
C32 N3 C9 C8 -65.1(2) . . . . ?
C32 N3 C25 O4 -175.53(19) . . . . ?
C32 N3 C25 C26 3.2(2) . . . . ?
C32 C31 C30 C29 -178.8(2) . . . . ?
C13 C14 C15 C16 -1.9(3) . . . . ?
C19 C10 C11 C12 -91.7(2) . . . . ?
C19 C10 C11 C16 84.2(2) . . . . ?
C19 C10 C9 N3 32.8(2) . . . . ?
C19 C10 C9 C8 157.33(16) . . . . ?
C19 C24 C23 C22 -0.8(4) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C31 C26 C27 C28 -1.4(3) . . . . ?
C31 C30 C29 C28 -1.2(3) . . . . ?
C12 C11 C16 C15 2.9(3) . . . . ?
C1 N1 C8 O1 -8.7(3) . . . . ?
C1 N1 C8 C9 171.73(17) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C1 C6 C5 C4 0.1(4) . . . . ?
C17 N2 C14 C13 168.40(19) . . . . ?
C17 N2 C14 C15 -12.3(3) . . . . ?
C27 C26 C31 C32 -179.75(18) . . . . ?
C27 C26 C31 C30 0.7(3) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C15 C14 C13 C12 2.3(3) . . . . ?
C16 C11 C12 C13 -2.5(3) . . . . ?
C24 C19 C20 C21 0.4(3) . . . . ?
C20 C19 C24 C23 0.3(3) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C2 C1 C6 S1 176.91(16) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
C6 C5 C4 C3 1.3(5) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C7 S1 C6 C1 -173.04(19) . . . . ?
C7 S1 C6 C5 5.5(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
;
