# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_9891
_database_code_depnum_ccdc_archive 'CCDC 1947005'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2020-01-01 downloaded from the CCDC.
;
_audit_creation_date             2019-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C41 H24 N3 O, C41 H23 N3 O, C4 H8 O, O2'
_chemical_formula_sum            'C86 H55 N6 O5'
_chemical_formula_weight         1252.43
_chemical_oxdiff_formula         'C41 H23 N3 O '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.5508(7)
_cell_length_b                   20.5520(17)
_cell_length_c                   20.7183(18)
_cell_angle_alpha                67.182(8)
_cell_angle_beta                 82.780(7)
_cell_angle_gamma                78.538(7)
_cell_volume                     3284.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2969
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.6510
_cell_measurement_theta_min      2.4980
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.2663
_exptl_crystal_description       block
_exptl_crystal_F_000             1306.5769
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.1631
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27160
_diffrn_reflns_theta_full        29.1007
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         2.04
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.8501
_diffrn_measured_fraction_theta_max 0.9465
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -28.00   1.00   42.88    --  -17.92 -57.00  90.00   58
  2  ω    -82.00  -9.00   1.00   42.88    --  -17.92   0.00 150.00   73
  3  ω    -20.00  56.00   1.00   42.88    --   19.48 -99.00-180.00   76
  4  ω    -11.00  80.00   1.00   42.88    --   19.48  77.00 -90.00   91
  5  ω     11.00  61.00   1.00   42.88    --   19.48 -99.00  60.00   50
  6  ω     20.00  82.00   1.00   42.88    --   19.48  57.00   0.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0669448000
_diffrn_orient_matrix_UB_12      -0.0061967000
_diffrn_orient_matrix_UB_13      0.0242329000
_diffrn_orient_matrix_UB_21      0.0341174000
_diffrn_orient_matrix_UB_22      0.0128281000
_diffrn_orient_matrix_UB_23      0.0213240000
_diffrn_orient_matrix_UB_31      -0.0392300000
_diffrn_orient_matrix_UB_32      0.0351816000
_diffrn_orient_matrix_UB_33      -0.0184823000
_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         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              27
_reflns_limit_k_min              -24
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                4759
_reflns_number_total             14933
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.7531
_refine_diff_density_min         -0.6602
_refine_diff_density_rms         0.1525
_refine_ls_d_res_high            0.7307
_refine_ls_d_res_low             9.9922
_refine_ls_goodness_of_fit_ref   1.0537
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    106
_refine_ls_number_parameters     874
_refine_ls_number_reflns         14933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2669
_refine_ls_R_factor_gt           0.0988
_refine_ls_restrained_S_all      1.0537
_refine_ls_shift/su_max          0.0123
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1027P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.3292
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2p(H2pa,H2pb), C2q(H2qa,H2qb), C2r(H2ra,H2rb), C2s(H2sa,H2sb)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C21(H21), C40(H40), C36(H36), C12(H12), C16(H16), C23(H23),
 C19(H19), C1B(H1B), C39(H39), C1C(H1C), C1E(H1E), C1G(H1G), C1H(H1H), C1I(H1I),
  C1J(H1J), C1L(H1L), C1N(H1N), C27(H27), C33(H33), C1P(H1P), C1Q(H1Q),
 C1R(H1R), C1S(H1S), C1T(H1T), C1V(H1V), C1W(H1W), C1X(H1X), C1Y(H1Y), C1Z(H1Z),
  C26(H26), C2A(H2A), C2B(H2B), C2C(H2C), C2D(H2D), C2E(H2E), C2F(H2F),
 C2G(H2G), C2H(H2H), C2J(H2J), C2K(H2K), C31(H31), C2L(H2L), C32(H32), C2M(H2M),
  C2N(H2N)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
N2 N 0.4399(4) 0.10537(19) 0.39005(19) 0.0492(10) Uani 1.000000 .
N1 N 0.2158(4) 0.06147(18) 0.43441(19) 0.0538(10) Uani 1.000000 .
H1 H 0.1452(4) 0.03369(18) 0.44830(19) 0.0646(12) Uiso 1.000000 R
C13 C 0.0685(5) 0.1634(2) 0.4680(2) 0.0534(12) Uani 1.000000 .
N3 N 1.5226(4) 0.3878(2) 0.1173(2) 0.0553(10) Uani 1.000000 .
C14 C 0.2025(5) 0.1270(2) 0.4397(2) 0.0485(12) Uani 1.000000 .
N4 N 1.7255(5) 0.4477(2) 0.0687(2) 0.0601(11) Uani 1.000000 .
C1 C 0.3386(5) 0.1557(2) 0.4126(2) 0.0482(12) Uani 1.000000 .
C2 C 1.7511(6) 0.3845(3) 0.0571(3) 0.0566(13) Uani 1.000000 .
C7 C 0.2247(6) 0.2620(2) 0.4359(2) 0.0539(12) Uani 1.000000 .
C15 C 0.3560(5) 0.0494(2) 0.4044(2) 0.0513(12) Uani 1.000000 .
C8 C 0.0779(6) 0.2322(3) 0.4636(2) 0.0548(13) Uani 1.000000 .
C3 C 0.3591(6) 0.2237(2) 0.4105(2) 0.0503(12) Uani 1.000000 .
C4 C 1.8949(6) 0.2882(3) 0.0211(3) 0.0658(14) Uani 1.000000 .
C6 C 1.8890(6) 0.3567(3) 0.0220(3) 0.0586(13) Uani 1.000000 .
C5 C 0.4967(6) 0.2531(2) 0.3861(3) 0.0605(13) Uani 1.000000 .
H5 H 0.5845(6) 0.2277(2) 0.3700(3) 0.0726(16) Uiso 1.000000 R
C20 C 0.5459(5) -0.1329(2) 0.3511(3) 0.0543(12) Uani 1.000000 .
C34 C 1.3680(6) 0.3756(2) 0.1498(3) 0.0535(12) Uani 1.000000 .
C18 C 1.7598(6) 0.2496(3) 0.0482(2) 0.0605(14) Uani 1.000000 .
C21 C 0.6154(6) -0.1191(2) 0.4001(3) 0.0614(14) Uani 1.000000 .
H21 H 0.7051(6) -0.1499(2) 0.4219(3) 0.0736(17) Uiso 1.000000 R
C35 C 0.5907(5) 0.1115(2) 0.3524(3) 0.0510(12) Uani 1.000000 .
C40 C 0.7276(6) 0.0868(2) 0.3890(3) 0.0602(13) Uani 1.000000 .
H40 H 0.7218(6) 0.0637(2) 0.4375(3) 0.0722(16) Uiso 1.000000 R
C17 C 0.4219(5) -0.0131(2) 0.3860(2) 0.0511(12) Uani 1.000000 .
C36 C 0.5970(6) 0.1428(2) 0.2810(3) 0.0575(13) Uani 1.000000 .
H36 H 0.5039(6) 0.1575(2) 0.2568(3) 0.0690(15) Uiso 1.000000 R
C9 C 1.6211(6) 0.2792(3) 0.0799(3) 0.0597(13) Uani 1.000000 .
C10 C 1.6277(5) 0.3461(2) 0.0864(2) 0.0537(12) Uani 1.000000 .
C11 C 1.5883(6) 0.4479(2) 0.1052(3) 0.0557(13) Uani 1.000000 .
C24 C 0.7802(6) -0.3100(2) 0.3534(3) 0.0662(15) Uani 1.000000 .
C12 C 1.2337(6) 0.4160(3) 0.1139(3) 0.0630(13) Uani 1.000000 .
H12 H 1.2440(6) 0.4519(3) 0.0700(3) 0.0757(16) Uiso 1.000000 R
C16 C -0.0704(6) 0.1340(3) 0.4966(3) 0.0638(14) Uani 1.000000 .
H16 H -0.0740(6) 0.0875(3) 0.5011(3) 0.0766(17) Uiso 1.000000 R
C22 C 0.6140(6) -0.1961(2) 0.3312(3) 0.0577(13) Uani 1.000000 .
C23 C 0.7171(6) -0.2538(2) 0.3748(3) 0.0644(14) Uani 1.000000 .
H23 H 0.7428(6) -0.2544(2) 0.4174(3) 0.0773(17) Uiso 1.000000 R
C19 C 0.3511(6) -0.0276(3) 0.3379(3) 0.0717(16) Uani 1.000000 .
H19 H 0.2601(6) 0.0028(3) 0.3170(3) 0.0860(19) Uiso 1.000000 R
C37 C 1.0692(6) 0.3490(3) 0.2086(3) 0.0593(13) Uani 1.000000 .
C1A C 1.3577(6) 0.6085(3) 0.1839(3) 0.0646(14) Uani 1.000000 .
C1B C 1.0845(6) 0.4022(3) 0.1439(3) 0.0673(14) Uani 1.000000 .
H1B H 0.9937(6) 0.4292(3) 0.1202(3) 0.0808(17) Uiso 1.000000 R
C39 C 0.8739(6) 0.0966(3) 0.3531(3) 0.0644(14) Uani 1.000000 .
H39 H 0.9672(6) 0.0803(3) 0.3773(3) 0.0773(17) Uiso 1.000000 R
C38 C 0.8808(6) 0.1305(3) 0.2813(3) 0.0611(14) Uani 1.000000 .
C1C C 0.5545(6) -0.0607(2) 0.4172(2) 0.0587(13) Uani 1.000000 .
H1C H 0.6034(6) -0.0528(2) 0.4505(2) 0.0704(16) Uiso 1.000000 R
C1D C 1.2714(6) 0.6650(3) 0.2088(3) 0.0684(15) Uani 1.000000 .
C1E C 0.7432(7) 0.1525(3) 0.2452(3) 0.0729(16) Uani 1.000000 .
H1E H 0.7488(7) 0.1738(3) 0.1965(3) 0.0875(19) Uiso 1.000000 R
C1F C 1.5113(5) 0.5020(3) 0.1338(3) 0.0563(13) Uani 1.000000 .
C1G C 0.2396(7) 0.3303(3) 0.4330(3) 0.0689(15) Uani 1.000000 .
H1G H 0.1528(7) 0.3571(3) 0.4481(3) 0.0827(18) Uiso 1.000000 R
C1H C 0.5065(6) 0.3197(3) 0.3851(3) 0.0702(15) Uani 1.000000 .
H1H H 0.6003(6) 0.3386(3) 0.3685(3) 0.0843(18) Uiso 1.000000 R
C1I C 0.3766(7) 0.3582(3) 0.4089(3) 0.0771(17) Uani 1.000000 .
H1I H 0.3830(7) 0.4031(3) 0.4083(3) 0.092(2) Uiso 1.000000 R
C1J C 0.4123(6) -0.0859(2) 0.3203(3) 0.0693(15) Uani 1.000000 .
H1J H 0.3631(6) -0.0940(2) 0.2871(3) 0.0832(18) Uiso 1.000000 R
C25 C 0.7437(7) -0.3116(3) 0.2909(3) 0.0710(16) Uani 1.000000 .
C1K C 1.1167(7) 0.7770(3) 0.2502(3) 0.0747(16) Uani 1.000000 .
C1L C 1.2019(7) 0.3101(3) 0.2449(3) 0.0719(15) Uani 1.000000 .
H1L H 1.1907(7) 0.2744(3) 0.2888(3) 0.0863(18) Uiso 1.000000 R
C1M C 1.0864(7) 0.7737(3) 0.1877(3) 0.0745(16) Uani 1.000000 .
C29 C 0.9139(7) -0.4183(3) 0.3441(3) 0.0870(19) Uani 1.000000 .
C1N C 2.0118(7) 0.3967(3) -0.0104(3) 0.0748(16) Uani 1.000000 .
H1N H 2.0024(7) 0.4431(3) -0.0117(3) 0.0898(19) Uiso 1.000000 R
C1O C 1.0215(7) 0.8433(3) 0.2563(3) 0.0770(17) Uani 1.000000 .
C27 C 0.5832(7) -0.1969(3) 0.2678(3) 0.0803(18) Uani 1.000000 .
H27 H 0.5178(7) -0.1578(3) 0.2379(3) 0.096(2) Uiso 1.000000 R
C33 C 1.2975(7) 0.6673(3) 0.2719(3) 0.0817(18) Uani 1.000000 .
H33 H 1.3694(7) 0.6307(3) 0.3010(3) 0.098(2) Uiso 1.000000 R
C1P C 1.4039(6) 0.6240(3) 0.1140(3) 0.0749(16) Uani 1.000000 .
H1P H 1.3836(6) 0.6711(3) 0.0826(3) 0.090(2) Uiso 1.000000 R
C1Q C -0.0568(7) 0.2699(3) 0.4878(3) 0.0749(16) Uani 1.000000 .
H1Q H -0.0533(7) 0.3153(3) 0.4867(3) 0.090(2) Uiso 1.000000 R
O1 O 0.9511(6) -0.3934(2) 0.4451(3) 0.1253(19) Uani 1.000000 .
C1R C 1.1613(7) 0.7195(3) 0.1660(3) 0.0798(17) Uani 1.000000 .
H1R H 1.1390(7) 0.7191(3) 0.1233(3) 0.096(2) Uiso 1.000000 R
C1S C 1.3515(6) 0.3240(3) 0.2163(3) 0.0665(14) Uani 1.000000 .
H1S H 1.4413(6) 0.2988(3) 0.2416(3) 0.0798(17) Uiso 1.000000 R
C1T C 1.4881(6) 0.2441(3) 0.1000(3) 0.0706(15) Uani 1.000000 .
H1T H 1.3958(6) 0.2641(3) 0.1189(3) 0.0848(18) Uiso 1.000000 R
C1U C 0.9134(8) 0.3325(3) 0.2367(3) 0.0806(18) Uani 1.000000 .
C1V C 1.4788(6) 0.5719(3) 0.0897(3) 0.0700(15) Uani 1.000000 .
H1V H 1.5081(6) 0.5843(3) 0.0422(3) 0.0840(18) Uiso 1.000000 R
C1W C 1.7582(8) 0.1842(3) 0.0423(3) 0.0848(18) Uani 1.000000 .
H1W H 1.8480(8) 0.1631(3) 0.0229(3) 0.102(2) Uiso 1.000000 R
C1X C -0.2005(6) 0.1725(3) 0.5181(3) 0.0802(17) Uani 1.000000 .
H1X H -0.2933(6) 0.1530(3) 0.5361(3) 0.096(2) Uiso 1.000000 R
C1Y C 1.4700(7) 0.4853(3) 0.2042(3) 0.0820(18) Uani 1.000000 .
H1Y H 1.4937(7) 0.4383(3) 0.2356(3) 0.098(2) Uiso 1.000000 R
C28 C 0.8263(8) -0.3795(3) 0.2854(3) 0.0841(18) Uani 1.000000 .
C1Z C 2.0360(7) 0.2601(3) -0.0094(3) 0.0841(18) Uani 1.000000 .
H1Z H 2.0463(7) 0.2143(3) -0.0095(3) 0.101(2) Uiso 1.000000 R
C41 C 1.0324(8) 0.1431(3) 0.2445(3) 0.0872(19) Uani 1.000000 .
C26 C -0.1921(7) 0.2406(3) 0.5129(3) 0.0856(19) Uani 1.000000 .
H26 H -0.2812(7) 0.2673(3) 0.5268(3) 0.103(2) Uiso 1.000000 R
C2A C 1.2204(7) 0.7223(3) 0.2940(3) 0.0868(18) Uani 1.000000 .
H2A H 1.2389(7) 0.7219(3) 0.3374(3) 0.104(2) Uiso 1.000000 R
C2B C 0.6463(7) -0.2542(3) 0.2466(3) 0.089(2) Uani 1.000000 .
H2B H 0.6229(7) -0.2534(3) 0.2037(3) 0.107(2) Uiso 1.000000 R
C2C C 2.1452(7) 0.3679(4) -0.0399(3) 0.096(2) Uani 1.000000 .
H2C H 2.2272(7) 0.3942(4) -0.0608(3) 0.116(2) Uiso 1.000000 R
C2D C 1.6292(9) 0.1512(3) 0.0641(4) 0.096(2) Uani 1.000000 .
H2D H 1.6326(9) 0.1074(3) 0.0601(4) 0.115(2) Uiso 1.000000 R
C30 C 0.8916(7) -0.3766(3) 0.3900(3) 0.0840(19) Uani 1.000000 .
C2E C 1.4924(8) 0.1809(3) 0.0922(3) 0.0891(19) Uani 1.000000 .
H2E H 1.4036(8) 0.1579(3) 0.1057(3) 0.107(2) Uiso 1.000000 R
C2F C 0.8292(10) 0.9719(4) 0.2397(5) 0.117(3) Uani 1.000000 .
H2F H 0.7634(10) 1.0153(4) 0.2348(5) 0.140(3) Uiso 1.000000 R
C2G C 1.3933(7) 0.5382(3) 0.2284(3) 0.0904(19) Uani 1.000000 .
H2G H 1.3652(7) 0.5259(3) 0.2760(3) 0.108(2) Uiso 1.000000 R
C2H C 2.1576(7) 0.2987(4) -0.0387(3) 0.098(2) Uani 1.000000 .
H2H H 2.2493(7) 0.2785(4) -0.0579(3) 0.118(3) Uiso 1.000000 R
C2I C 0.9319(8) 0.8790(3) 0.1979(4) 0.089(2) Uani 1.000000 .
O2 O 0.9088(7) 0.8525(3) 0.0960(3) 0.160(3) Uani 1.000000 .
C2J C 0.9189(9) 0.9371(4) 0.2965(5) 0.110(3) Uani 1.000000 .
H2J H 0.9149(9) 0.9578(4) 0.3295(5) 0.132(3) Uiso 1.000000 R
N5 N 0.7897(7) 0.3187(3) 0.2574(3) 0.115(2) Uani 1.000000 .
C2K C 1.0160(7) 0.8721(3) 0.3069(4) 0.097(2) Uani 1.000000 .
H2K H 1.0755(7) 0.8485(3) 0.3465(4) 0.116(3) Uiso 1.000000 R
C31 C 1.0027(8) -0.4844(3) 0.3534(4) 0.115(3) Uani 1.000000 .
H31 H 1.0622(8) -0.5098(3) 0.3928(4) 0.138(3) Uiso 1.000000 R
N6 N 1.1544(7) 0.1525(3) 0.2180(3) 0.131(2) Uani 1.000000 .
C2L C 0.8355(8) 0.9431(3) 0.1899(4) 0.116(3) Uani 1.000000 .
H2L H 0.7748(8) 0.9669(3) 0.1507(4) 0.139(3) Uiso 1.000000 R
C32 C 1.0008(11) -0.5117(4) 0.3028(5) 0.149(3) Uani 1.000000 .
H32 H 1.0598(11) -0.5564(4) 0.3080(5) 0.179(4) Uiso 1.000000 R
C2M C 0.8248(9) -0.4076(3) 0.2356(4) 0.126(3) Uani 1.000000 .
H2M H 0.7652(9) -0.3825(3) 0.1963(4) 0.151(3) Uiso 1.000000 R
C2N C 0.9145(12) -0.4745(4) 0.2452(5) 0.160(4) Uani 1.000000 .
H2N H 0.9154(12) -0.4942(4) 0.2116(5) 0.191(5) Uiso 1.000000 R
O3 O 0.204(2) 0.0426(8) 0.0723(9) 0.383(9) Uani 1.000000 .
C2O C 0.9662(9) 0.8377(4) 0.1517(4) 0.104(2) Uani 1.000000 .
C2p C 0.2335(19) -0.0175(11) 0.0428(7) 0.248(7) Uani 1.000000 .
H2pa H 0.1355(19) -0.0355(11) 0.0452(7) 0.297(8) Uiso 1.000000 R
H2pb H 0.2747(19) -0.0001(11) -0.0056(7) 0.297(8) Uiso 1.000000 R
C2q C 0.293(2) 0.0038(8) 0.1364(7) 0.231(6) Uani 1.000000 .
H2qa H 0.366(2) 0.0333(8) 0.1394(7) 0.277(8) Uiso 1.000000 R
H2qb H 0.219(2) -0.0048(8) 0.1771(7) 0.277(8) Uiso 1.000000 R
C2r C 0.3519(19) -0.0736(6) 0.0876(9) 0.220(6) Uani 1.000000 .
H2ra H 0.3134(19) -0.1191(6) 0.1066(9) 0.264(7) Uiso 1.000000 R
H2rb H 0.4520(19) -0.0789(6) 0.0610(9) 0.264(7) Uiso 1.000000 R
C2s C 0.3710(15) -0.0539(7) 0.1367(6) 0.227(7) Uani 1.000000 .
H2sa H 0.4835(15) -0.0516(7) 0.1359(6) 0.273(9) Uiso 1.000000 R
H2sb H 0.3453(15) -0.0909(7) 0.1809(6) 0.273(9) Uiso 1.000000 R
O4 O 0.494(6) 0.5265(12) 0.4374(9) 0.416(10) Uani 1.000000 .
O5 O 0.618(2) -0.5283(15) 0.496(3) 0.414(10) Uani 1.000000 .


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
N2 C1 1.399(5) . ?
N2 C15 1.390(6) . ?
N2 C35 1.422(5) . ?
N1 C14 1.375(5) . ?
N1 C15 1.304(5) . ?
C13 C14 1.430(5) . ?
C13 C8 1.399(6) . ?
C13 C16 1.399(6) . ?
N3 C34 1.428(6) . ?
N3 C10 1.388(5) . ?
N3 C11 1.381(6) . ?
C14 C1 1.367(6) . ?
N4 C2 1.381(5) . ?
N4 C11 1.314(5) . ?
C1 C3 1.424(6) . ?
C2 C6 1.444(6) . ?
C2 C10 1.379(6) . ?
C7 C8 1.460(6) . ?
C7 C3 1.425(6) . ?
C7 C1G 1.411(6) . ?
C15 C17 1.468(6) . ?
C8 C1Q 1.408(6) . ?
C3 C5 1.380(6) . ?
C4 C6 1.405(7) . ?
C4 C18 1.461(7) . ?
C4 C1Z 1.415(6) . ?
C6 C1N 1.403(7) . ?
C5 C1H 1.378(6) . ?
C20 C21 1.383(6) . ?
C20 C22 1.499(6) . ?
C20 C1J 1.382(6) . ?
C34 C12 1.385(6) . ?
C34 C1S 1.385(6) . ?
C18 C9 1.426(6) . ?
C18 C1W 1.399(7) . ?
C21 C1C 1.366(5) . ?
C35 C40 1.375(6) . ?
C35 C36 1.364(6) . ?
C40 C39 1.381(6) . ?
C17 C19 1.378(6) . ?
C17 C1C 1.383(6) . ?
C36 C1E 1.381(6) . ?
C9 C10 1.445(6) . ?
C9 C1T 1.401(7) . ?
C11 C1F 1.464(6) . ?
C24 C23 1.382(6) . ?
C24 C25 1.383(7) . ?
C24 C30 1.488(7) . ?
C12 C1B 1.379(6) . ?
C16 C1X 1.364(6) . ?
C22 C23 1.398(6) . ?
C22 C27 1.379(6) . ?
C19 C1J 1.374(6) . ?
C37 C1B 1.373(7) . ?
C37 C1L 1.371(6) . ?
C37 C1U 1.436(8) . ?
C1A C1D 1.479(6) . ?
C1A C1P 1.378(7) . ?
C1A C2G 1.377(7) . ?
C39 C38 1.376(7) . ?
C38 C1E 1.377(7) . ?
C38 C41 1.435(7) . ?
C1D C33 1.373(7) . ?
C1D C1R 1.396(7) . ?
C1F C1V 1.365(6) . ?
C1F C1Y 1.378(7) . ?
C1G C1I 1.360(7) . ?
C1H C1I 1.386(6) . ?
C25 C28 1.474(6) . ?
C25 C2B 1.375(7) . ?
C1K C1M 1.381(7) . ?
C1K C1O 1.483(7) . ?
C1K C2A 1.375(7) . ?
C1L C1S 1.376(7) . ?
C1M C1R 1.375(6) . ?
C1M C2O 1.496(8) . ?
C29 C28 1.383(7) . ?
C29 C30 1.483(7) . ?
C29 C31 1.372(7) . ?
C1N C2C 1.365(7) . ?
C1O C2I 1.382(8) . ?
C1O C2K 1.382(7) . ?
C27 C2B 1.399(6) . ?
C33 C2A 1.398(6) . ?
C1P C1V 1.371(6) . ?
C1Q C26 1.363(7) . ?
O1 C30 1.206(6) . ?
C1T C2E 1.363(6) . ?
C1U N5 1.137(7) . ?
C1W C2D 1.348(8) . ?
C1X C26 1.377(7) . ?
C1Y C2G 1.387(6) . ?
C28 C2M 1.365(7) . ?
C1Z C2H 1.368(8) . ?
C41 N6 1.132(7) . ?
C2C C2H 1.395(8) . ?
C2D C2E 1.379(7) . ?
C2F C2J 1.356(9) . ?
C2F C2L 1.367(9) . ?
C2I C2L 1.370(7) . ?
C2I C2O 1.476(8) . ?
O2 C2O 1.216(7) . ?
C2J C2K 1.379(8) . ?
C31 C32 1.369(8) . ?
C32 C2N 1.358(9) . ?
C2M C2N 1.387(8) . ?
O3 C2p 1.544(16) . ?
O3 C2q 1.475(14) . ?
C2p C2r 1.470(14) . ?
C2q C2s 1.237(12) . ?
C2r C2s 1.270(12) . ?
O4 O5 1.630(16) 1_565 ?
O4 O5 1.580(15) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 N2 C1 106.2(4) . . ?
C35 N2 C1 128.4(4) . . ?
C35 N2 C15 125.0(3) . . ?
C15 N1 C14 106.9(4) . . ?
C8 C13 C14 117.2(5) . . ?
C16 C13 C14 122.7(4) . . ?
C16 C13 C8 120.1(4) . . ?
C10 N3 C34 127.4(4) . . ?
C11 N3 C34 125.2(4) . . ?
C11 N3 C10 107.1(4) . . ?
C13 C14 N1 127.3(4) . . ?
C1 C14 N1 110.4(4) . . ?
C1 C14 C13 122.3(4) . . ?
C11 N4 C2 104.9(4) . . ?
C14 C1 N2 105.5(4) . . ?
C3 C1 N2 131.4(4) . . ?
C3 C1 C14 123.1(4) . . ?
C6 C2 N4 127.3(5) . . ?
C10 C2 N4 111.6(4) . . ?
C10 C2 C6 121.0(4) . . ?
C3 C7 C8 121.5(4) . . ?
C1G C7 C8 121.5(4) . . ?
C1G C7 C3 117.0(5) . . ?
N1 C15 N2 111.0(4) . . ?
C17 C15 N2 122.4(4) . . ?
C17 C15 N1 126.6(4) . . ?
C7 C8 C13 120.2(4) . . ?
C1Q C8 C13 117.7(5) . . ?
C1Q C8 C7 122.2(5) . . ?
C7 C3 C1 115.5(4) . . ?
C5 C3 C1 124.8(4) . . ?
C5 C3 C7 119.7(4) . . ?
C18 C4 C6 121.4(4) . . ?
C1Z C4 C6 116.4(5) . . ?
C1Z C4 C18 122.2(5) . . ?
C4 C6 C2 117.4(5) . . ?
C1N C6 C2 121.3(5) . . ?
C1N C6 C4 121.3(4) . . ?
C1H C5 C3 121.2(4) . . ?
C22 C20 C21 121.3(4) . . ?
C1J C20 C21 117.6(4) . . ?
C1J C20 C22 121.1(5) . . ?
C12 C34 N3 119.1(4) . . ?
C1S C34 N3 120.8(4) . . ?
C1S C34 C12 120.0(5) . . ?
C9 C18 C4 120.4(5) . . ?
C1W C18 C4 122.1(5) . . ?
C1W C18 C9 117.5(5) . . ?
C1C C21 C20 121.0(4) . . ?
C40 C35 N2 119.2(4) . . ?
C36 C35 N2 119.6(4) . . ?
C36 C35 C40 121.2(5) . . ?
C39 C40 C35 119.5(5) . . ?
C19 C17 C15 121.0(4) . . ?
C1C C17 C15 121.6(4) . . ?
C1C C17 C19 117.4(4) . . ?
C1E C36 C35 119.2(5) . . ?
C10 C9 C18 116.1(5) . . ?
C1T C9 C18 119.2(5) . . ?
C1T C9 C10 124.7(4) . . ?
C2 C10 N3 104.4(4) . . ?
C9 C10 N3 132.4(5) . . ?
C9 C10 C2 123.2(4) . . ?
N4 C11 N3 112.0(4) . . ?
C1F C11 N3 121.5(4) . . ?
C1F C11 N4 126.5(5) . . ?
C25 C24 C23 122.5(5) . . ?
C30 C24 C23 128.8(5) . . ?
C30 C24 C25 108.7(4) . . ?
C1B C12 C34 119.2(5) . . ?
C1X C16 C13 121.0(5) . . ?
C23 C22 C20 120.8(4) . . ?
C27 C22 C20 120.8(4) . . ?
C27 C22 C23 118.4(4) . . ?
C22 C23 C24 118.7(5) . . ?
C1J C19 C17 121.3(4) . . ?
C1L C37 C1B 120.4(5) . . ?
C1U C37 C1B 119.4(5) . . ?
C1U C37 C1L 120.2(5) . . ?
C1P C1A C1D 121.1(5) . . ?
C2G C1A C1D 122.1(5) . . ?
C2G C1A C1P 116.7(4) . . ?
C37 C1B C12 120.4(5) . . ?
C38 C39 C40 119.6(5) . . ?
C1E C38 C39 120.1(5) . . ?
C41 C38 C39 119.4(5) . . ?
C41 C38 C1E 120.5(5) . . ?
C17 C1C C21 121.6(4) . . ?
C33 C1D C1A 122.8(5) . . ?
C1R C1D C1A 119.0(5) . . ?
C1R C1D C33 118.2(5) . . ?
C38 C1E C36 120.2(5) . . ?
C1V C1F C11 119.3(5) . . ?
C1Y C1F C11 122.5(5) . . ?
C1Y C1F C1V 118.1(4) . . ?
C1I C1G C7 122.2(5) . . ?
C1I C1H C5 120.0(5) . . ?
C1H C1I C1G 119.8(5) . . ?
C19 C1J C20 121.1(5) . . ?
C28 C25 C24 108.6(5) . . ?
C2B C25 C24 119.4(4) . . ?
C2B C25 C28 132.1(5) . . ?
C1O C1K C1M 108.9(5) . . ?
C2A C1K C1M 118.8(5) . . ?
C2A C1K C1O 132.3(6) . . ?
C1S C1L C37 120.0(5) . . ?
C1R C1M C1K 122.7(5) . . ?
C2O C1M C1K 108.0(5) . . ?
C2O C1M C1R 129.3(6) . . ?
C30 C29 C28 108.7(5) . . ?
C31 C29 C28 121.7(5) . . ?
C31 C29 C30 129.5(6) . . ?
C2C C1N C6 120.3(5) . . ?
C2I C1O C1K 108.6(5) . . ?
C2K C1O C1K 130.9(6) . . ?
C2K C1O C2I 120.5(5) . . ?
C2B C27 C22 122.7(5) . . ?
C2A C33 C1D 122.6(5) . . ?
C1V C1P C1A 121.9(5) . . ?
C26 C1Q C8 120.5(5) . . ?
C1M C1R C1D 119.0(5) . . ?
C1L C1S C34 119.9(5) . . ?
C2E C1T C9 120.8(5) . . ?
N5 C1U C37 177.9(7) . . ?
C1P C1V C1F 121.2(5) . . ?
C2D C1W C18 121.4(5) . . ?
C26 C1X C16 118.9(6) . . ?
C2G C1Y C1F 120.3(5) . . ?
C29 C28 C25 108.8(5) . . ?
C2M C28 C25 131.4(6) . . ?
C2M C28 C29 119.8(5) . . ?
C2H C1Z C4 121.7(6) . . ?
N6 C41 C38 177.3(8) . . ?
C1X C26 C1Q 121.7(5) . . ?
C33 C2A C1K 118.7(5) . . ?
C27 C2B C25 118.2(5) . . ?
C2H C2C C1N 119.6(6) . . ?
C2E C2D C1W 121.4(6) . . ?
C29 C30 C24 105.2(5) . . ?
O1 C30 C24 127.7(5) . . ?
O1 C30 C29 127.1(5) . . ?
C2D C2E C1T 119.6(6) . . ?
C2L C2F C2J 119.8(7) . . ?
C1Y C2G C1A 121.7(5) . . ?
C2C C2H C1Z 120.6(5) . . ?
C2L C2I C1O 120.2(6) . . ?
C2O C2I C1O 108.7(5) . . ?
C2O C2I C2L 131.0(7) . . ?
C2K C2J C2F 122.3(7) . . ?
C2J C2K C1O 117.5(7) . . ?
C32 C31 C29 117.8(7) . . ?
C2I C2L C2F 119.7(7) . . ?
C2N C32 C31 121.2(6) . . ?
C2N C2M C28 118.4(7) . . ?
C2M C2N C32 121.2(7) . . ?
C2q O3 C2p 98.2(11) . . ?
C2I C2O C1M 105.8(6) . . ?
O2 C2O C1M 127.0(6) . . ?
O2 C2O C2I 127.3(6) . . ?
C2r C2p O3 105.0(12) . . ?
C2s C2q O3 111.7(13) . . ?
C2s C2r C2p 106.3(11) . . ?
C2r C2s C2q 117.8(12) . . ?

_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 1.284
_oxdiff_exptl_absorpt_empirical_full_min 0.899
