# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_pj_a086_174_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1852312'
loop_
_audit_author_name
_audit_author_address
'Prof. Parasuraman Jaisankar'
;CSIR-Indian Institute of Chemical Biology
India
;
_audit_update_record             
;
2018-06-28 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
_audit_creation_date             2017-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H29 N O3)'
_chemical_formula_sum            'C76 H58 N2 O6'
_chemical_formula_weight         1095.24
_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'

_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                   11.7682(9)
_cell_length_b                   13.1204(11)
_cell_length_c                   19.9515(16)
_cell_angle_alpha                77.621(4)
_cell_angle_beta                 77.484(3)
_cell_angle_gamma                85.254(4)
_cell_volume                     2935.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16957
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1494 before and 0.0475 after correction. The Ratio of minimum to maximum transmission is 0.9490. The λ/2 correction factor is 0.00150.'
_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    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60770
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_min         1.067
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7885
_reflns_number_total             13116
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         13116
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.038
_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)+(0.0612P)²+0.8572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1612
_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. Rigid bond restraints
 C46, C47
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C33(H33), C35(H35), C36(H36), N1(H1),
 C3DA(H3DA), C40(H40), C41(H41), C42(H42), C43(H43), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C70(H70), C71(H71)
3.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C74(H74A,H74B,H74C), C75(H75A,H75B,
 H75C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.90659(10) 0.51798(10) 0.66633(6) 0.0477(3) Uani 1 1 d . . . . .
O2 O 0.72652(13) 0.33959(12) 0.82892(8) 0.0752(5) Uani 1 1 d . . . . .
O3 O 0.39356(12) 0.36843(12) 0.72124(8) 0.0706(4) Uani 1 1 d . . . . .
N2 N 0.78150(17) 0.50162(17) 0.96919(9) 0.0818(6) Uani 1 1 d . . . . .
H2 H 0.7839 0.4771 1.0125 0.098 Uiso 1 1 calc R . . . .
C1 C 0.7049(2) 0.5791(2) 0.94600(11) 0.0807(7) Uani 1 1 d . . . . .
C2 C 0.6186(3) 0.6370(3) 0.98245(15) 0.1320(14) Uani 1 1 d . . . . .
H2A H 0.6031 0.6254 1.0312 0.158 Uiso 1 1 calc R . . . .
C3 C 0.5570(3) 0.7122(3) 0.94405(17) 0.1416(16) Uani 1 1 d . . . . .
H3 H 0.4987 0.7520 0.9673 0.170 Uiso 1 1 calc R . . . .
C4 C 0.5793(3) 0.7302(2) 0.87160(15) 0.1072(10) Uani 1 1 d . . . . .
H4 H 0.5361 0.7818 0.8471 0.129 Uiso 1 1 calc R . . . .
C5 C 0.6643(2) 0.67295(19) 0.83563(12) 0.0731(6) Uani 1 1 d . . . . .
H5 H 0.6789 0.6853 0.7869 0.088 Uiso 1 1 calc R . . . .
C6 C 0.72901(18) 0.59562(17) 0.87302(10) 0.0596(5) Uani 1 1 d . . . . .
C7 C 0.82433(16) 0.52594(15) 0.85263(9) 0.0493(4) Uani 1 1 d . . . . .
C8 C 0.85402(18) 0.46899(16) 0.91281(10) 0.0572(5) Uani 1 1 d . . . . .
C9 C 0.94293(18) 0.38542(16) 0.92312(10) 0.0573(5) Uani 1 1 d . . . . .
C10 C 0.9960(2) 0.3691(2) 0.98007(12) 0.0816(7) Uani 1 1 d . . . . .
H10 H 0.9737 0.4111 1.0132 0.098 Uiso 1 1 calc R . . . .
C11 C 1.0812(3) 0.2919(2) 0.98876(15) 0.0935(8) Uani 1 1 d . . . . .
H11 H 1.1170 0.2834 1.0269 0.112 Uiso 1 1 calc R . . . .
C12 C 1.1134(2) 0.2282(2) 0.94207(16) 0.0850(8) Uani 1 1 d . . . . .
H12 H 1.1707 0.1759 0.9482 0.102 Uiso 1 1 calc R . . . .
C13 C 1.06073(19) 0.24155(18) 0.88579(13) 0.0709(6) Uani 1 1 d . . . . .
H13 H 1.0820 0.1975 0.8539 0.085 Uiso 1 1 calc R . . . .
C14 C 0.97667(18) 0.31935(16) 0.87593(11) 0.0604(5) Uani 1 1 d . . . . .
H14 H 0.9421 0.3278 0.8373 0.073 Uiso 1 1 calc R . . . .
C15 C 0.88068(15) 0.52354(14) 0.77967(9) 0.0445(4) Uani 1 1 d . . . . .
C16 C 0.99804(15) 0.55142(13) 0.74589(9) 0.0436(4) Uani 1 1 d . . . . .
C17 C 1.08332(16) 0.58244(14) 0.78179(9) 0.0465(4) Uani 1 1 d . . . . .
C18 C 1.0615(2) 0.67166(18) 0.80894(12) 0.0695(6) Uani 1 1 d . . . . .
H18 H 0.9935 0.7117 0.8045 0.083 Uiso 1 1 calc R . . . .
C19 C 1.1389(3) 0.7022(2) 0.84234(14) 0.0909(8) Uani 1 1 d . . . . .
H19 H 1.1227 0.7627 0.8604 0.109 Uiso 1 1 calc R . . . .
C20 C 1.2389(3) 0.6455(3) 0.84961(12) 0.0880(8) Uani 1 1 d . . . . .
H20 H 1.2918 0.6679 0.8713 0.106 Uiso 1 1 calc R . . . .
C21 C 1.2609(2) 0.5551(3) 0.82464(14) 0.0867(8) Uani 1 1 d . . . . .
H21 H 1.3282 0.5146 0.8304 0.104 Uiso 1 1 calc R . . . .
C22 C 1.18305(19) 0.52412(19) 0.79092(12) 0.0699(6) Uani 1 1 d . . . . .
H22 H 1.1985 0.4625 0.7741 0.084 Uiso 1 1 calc R . . . .
C23 C 1.00977(15) 0.54767(14) 0.67687(9) 0.0442(4) Uani 1 1 d . . . . .
C24 C 1.10091(16) 0.56893(14) 0.61333(9) 0.0463(4) Uani 1 1 d . . . . .
C25 C 1.0791(2) 0.5619(2) 0.54934(10) 0.0739(7) Uani 1 1 d . . . . .
H25 H 1.0051 0.5453 0.5467 0.089 Uiso 1 1 calc R . . . .
C26 C 1.1648(2) 0.5789(2) 0.48897(11) 0.0834(8) Uani 1 1 d . . . . .
H26 H 1.1484 0.5717 0.4467 0.100 Uiso 1 1 calc R . . . .
C27 C 1.2723(2) 0.60611(19) 0.49092(11) 0.0708(6) Uani 1 1 d . . . . .
H27 H 1.3291 0.6201 0.4501 0.085 Uiso 1 1 calc R . . . .
C28 C 1.2958(2) 0.6125(2) 0.55320(12) 0.0801(7) Uani 1 1 d . . . . .
H28 H 1.3698 0.6303 0.5552 0.096 Uiso 1 1 calc R . . . .
C29 C 1.21175(19) 0.5931(2) 0.61386(11) 0.0733(7) Uani 1 1 d . . . . .
H29 H 1.2307 0.5965 0.6562 0.088 Uiso 1 1 calc R . . . .
C30 C 0.82929(15) 0.50317(14) 0.72963(9) 0.0455(4) Uani 1 1 d . . . . .
C31 C 0.71499(16) 0.46839(15) 0.72931(9) 0.0477(4) Uani 1 1 d . . . . .
C32 C 0.66359(16) 0.38574(15) 0.78048(10) 0.0531(5) Uani 1 1 d . . . . .
C33 C 0.55629(17) 0.35138(16) 0.77902(11) 0.0582(5) Uani 1 1 d . . . . .
H33 H 0.5230 0.2963 0.8134 0.070 Uiso 1 1 calc R . . . .
C34 C 0.49895(16) 0.39868(16) 0.72667(11) 0.0553(5) Uani 1 1 d . . . . .
C35 C 0.54776(18) 0.48070(18) 0.67552(11) 0.0631(6) Uani 1 1 d . . . . .
H35 H 0.5088 0.5131 0.6403 0.076 Uiso 1 1 calc R . . . .
C36 C 0.65443(17) 0.51382(17) 0.67735(10) 0.0581(5) Uani 1 1 d . . . . .
H36 H 0.6873 0.5686 0.6425 0.070 Uiso 1 1 calc R . . . .
C37 C 0.3460(2) 0.2792(2) 0.77019(16) 0.0895(8) Uani 1 1 d . . . . .
H37A H 0.3993 0.2203 0.7664 0.134 Uiso 1 1 calc GR . . . .
H37B H 0.2733 0.2647 0.7604 0.134 Uiso 1 1 calc GR . . . .
H37C H 0.3333 0.2924 0.8168 0.134 Uiso 1 1 calc GR . . . .
C38 C 0.6732(2) 0.2682(2) 0.88829(13) 0.1018(10) Uani 1 1 d . . . . .
H38A H 0.6488 0.2096 0.8739 0.153 Uiso 1 1 calc GR . . . .
H38B H 0.6066 0.3017 0.9132 0.153 Uiso 1 1 calc GR . . . .
H38C H 0.7277 0.2444 0.9183 0.153 Uiso 1 1 calc GR . . . .
O4 O 0.55017(11) 0.05471(10) 0.81294(6) 0.0546(3) Uani 1 1 d . . . . .
O5 O 0.77651(14) -0.02935(13) 0.83098(8) 0.0796(5) Uani 1 1 d . . . . .
O6 O 1.07366(13) 0.20466(14) 0.71117(10) 0.0858(5) Uani 1 1 d . . . . .
N1 N 0.69346(17) 0.03496(15) 0.51629(9) 0.0723(5) Uani 1 1 d . . . . .
H1 H 0.6964 0.0552 0.4720 0.087 Uiso 1 1 calc R . . . .
C3DA C 0.92750(18) 0.09104(17) 0.77064(11) 0.0637(6) Uani 1 1 d . . . . .
H3DA H 0.9786 0.0576 0.7987 0.076 Uiso 1 1 calc R . . . .
C39 C 0.7694(2) -0.03872(19) 0.54656(12) 0.0750(7) Uani 1 1 d . . . . .
C40 C 0.8643(3) -0.0949(2) 0.51625(16) 0.1054(10) Uani 1 1 d . . . . .
H40 H 0.8884 -0.0856 0.4678 0.127 Uiso 1 1 calc R . . . .
C41 C 0.9214(3) -0.1649(3) 0.56046(19) 0.1208(12) Uani 1 1 d . . . . .
H41 H 0.9863 -0.2028 0.5415 0.145 Uiso 1 1 calc R . . . .
C42 C 0.8845(3) -0.1809(2) 0.63330(18) 0.1081(10) Uani 1 1 d . . . . .
H42 H 0.9233 -0.2304 0.6621 0.130 Uiso 1 1 calc R . . . .
C43 C 0.7908(2) -0.12333(19) 0.66244(13) 0.0812(7) Uani 1 1 d . . . . .
H43 H 0.7665 -0.1330 0.7109 0.097 Uiso 1 1 calc R . . . .
C44 C 0.73324(19) -0.05081(17) 0.61860(11) 0.0635(5) Uani 1 1 d . . . . .
C45 C 0.63392(18) 0.01999(16) 0.63190(10) 0.0570(5) Uani 1 1 d . . . . .
C46 C 0.61349(19) 0.07016(17) 0.56784(10) 0.0600(5) Uani 1 1 d . U . . .
C47 C 0.52571(17) 0.15110(16) 0.54821(10) 0.0565(5) Uani 1 1 d . U . . .
C48 C 0.4822(2) 0.15587(19) 0.48785(12) 0.0727(6) Uani 1 1 d . . . . .
H48 H 0.5064 0.1052 0.4610 0.087 Uiso 1 1 calc R . . . .
C49 C 0.4041(2) 0.2342(2) 0.46740(13) 0.0790(7) Uani 1 1 d . . . . .
H49 H 0.3749 0.2354 0.4275 0.095 Uiso 1 1 calc R . . . .
C50 C 0.3694(2) 0.3105(2) 0.50563(13) 0.0777(7) Uani 1 1 d . . . . .
H50 H 0.3174 0.3639 0.4915 0.093 Uiso 1 1 calc R . . . .
C51 C 0.41167(19) 0.30786(19) 0.56490(12) 0.0688(6) Uani 1 1 d . . . . .
H51 H 0.3886 0.3600 0.5906 0.083 Uiso 1 1 calc R . . . .
C52 C 0.48791(18) 0.22856(17) 0.58660(11) 0.0606(5) Uani 1 1 d . . . . .
H52 H 0.5144 0.2269 0.6275 0.073 Uiso 1 1 calc R . . . .
C53 C 0.57290(17) 0.03156(15) 0.70317(10) 0.0519(5) Uani 1 1 d . . . . .
C54 C 0.45956(17) -0.00188(15) 0.74134(10) 0.0518(5) Uani 1 1 d . . . . .
C55 C 0.37601(18) -0.04921(16) 0.71294(10) 0.0548(5) Uani 1 1 d . . . . .
C56 C 0.4005(2) -0.14860(19) 0.69924(12) 0.0747(6) Uani 1 1 d . . . . .
H56 H 0.4693 -0.1841 0.7077 0.090 Uiso 1 1 calc R . . . .
C57 C 0.3242(3) -0.1951(2) 0.67328(15) 0.0942(8) Uani 1 1 d . . . . .
H57 H 0.3419 -0.2616 0.6637 0.113 Uiso 1 1 calc R . . . .
C58 C 0.2215(3) -0.1440(3) 0.66137(13) 0.0924(9) Uani 1 1 d . . . . .
H58 H 0.1686 -0.1767 0.6453 0.111 Uiso 1 1 calc R . . . .
C59 C 0.1977(2) -0.0457(3) 0.67316(15) 0.0940(8) Uani 1 1 d . . . . .
H59 H 0.1290 -0.0103 0.6642 0.113 Uiso 1 1 calc R . . . .
C60 C 0.2753(2) 0.0021(2) 0.69844(14) 0.0818(7) Uani 1 1 d . . . . .
H60 H 0.2590 0.0699 0.7057 0.098 Uiso 1 1 calc R . . . .
C61 C 0.44984(17) 0.01301(15) 0.80792(10) 0.0516(5) Uani 1 1 d . . . . .
C62 C 0.36418(18) -0.00914(15) 0.87399(10) 0.0544(5) Uani 1 1 d . . . . .
C63 C 0.3867(2) 0.0110(2) 0.93479(11) 0.0705(6) Uani 1 1 d . . . . .
H63 H 0.4565 0.0408 0.9333 0.085 Uiso 1 1 calc R . . . .
C64 C 0.3086(2) -0.0118(2) 0.99764(12) 0.0809(7) Uani 1 1 d . . . . .
H64 H 0.3260 0.0032 1.0377 0.097 Uiso 1 1 calc R . . . .
C65 C 0.2068(2) -0.05585(19) 1.00157(13) 0.0789(7) Uani 1 1 d . . . . .
H65 H 0.1544 -0.0719 1.0442 0.095 Uiso 1 1 calc R . . . .
C66 C 0.1820(3) -0.0764(2) 0.94241(15) 0.0996(10) Uani 1 1 d . . . . .
H66 H 0.1119 -0.1062 0.9446 0.120 Uiso 1 1 calc R . . . .
C67 C 0.2601(2) -0.0534(2) 0.87920(13) 0.0897(8) Uani 1 1 d . . . . .
H67 H 0.2418 -0.0682 0.8393 0.108 Uiso 1 1 calc R . . . .
C68 C 0.62375(17) 0.06490(15) 0.74863(10) 0.0531(5) Uani 1 1 d . . . . .
C69 C 0.73886(17) 0.10508(15) 0.74055(10) 0.0529(5) Uani 1 1 d . . . . .
C70 C 0.7769(2) 0.18966(19) 0.68835(13) 0.0796(7) Uani 1 1 d . . . . .
H70 H 0.7261 0.2239 0.6604 0.096 Uiso 1 1 calc R . . . .
C71 C 0.8880(2) 0.22496(19) 0.67641(14) 0.0849(8) Uani 1 1 d . . . . .
H71 H 0.9119 0.2815 0.6404 0.102 Uiso 1 1 calc R . . . .
C72 C 0.96281(18) 0.17585(17) 0.71811(12) 0.0635(5) Uani 1 1 d . . . . .
C73 C 0.81712(18) 0.05585(15) 0.78170(10) 0.0543(5) Uani 1 1 d . . . . .
C74 C 1.1150(2) 0.2871(3) 0.65507(18) 0.1160(11) Uani 1 1 d . . . . .
H74A H 1.1128 0.2681 0.6115 0.174 Uiso 1 1 calc GR . . . .
H74B H 1.1937 0.3004 0.6558 0.174 Uiso 1 1 calc GR . . . .
H74C H 1.0667 0.3488 0.6597 0.174 Uiso 1 1 calc GR . . . .
C75 C 0.8574(3) -0.1051(2) 0.85558(15) 0.0956(9) Uani 1 1 d . . . . .
H75A H 0.9140 -0.1217 0.8165 0.143 Uiso 1 1 calc GR . . . .
H75B H 0.8176 -0.1669 0.8814 0.143 Uiso 1 1 calc GR . . . .
H75C H 0.8959 -0.0784 0.8857 0.143 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C23 1.376(2) . ?
O1 C30 1.373(2) . ?
O2 C32 1.354(2) . ?
O2 C38 1.405(3) . ?
O3 C34 1.366(2) . ?
O3 C37 1.421(3) . ?
N2 H2 0.8600 . ?
N2 C1 1.374(3) . ?
N2 C8 1.381(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.394(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(3) . ?
C6 C7 1.432(3) . ?
C7 C8 1.370(3) . ?
C7 C15 1.469(2) . ?
C8 C9 1.465(3) . ?
C9 C10 1.381(3) . ?
C9 C14 1.388(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.356(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.439(2) . ?
C15 C30 1.355(2) . ?
C16 C17 1.480(2) . ?
C16 C23 1.365(2) . ?
C17 C18 1.375(3) . ?
C17 C22 1.371(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.368(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.357(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.464(2) . ?
C24 C25 1.379(3) . ?
C24 C29 1.371(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.353(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.351(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.457(3) . ?
C31 C32 1.396(3) . ?
C31 C36 1.387(2) . ?
C32 C33 1.384(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(3) . ?
C34 C35 1.381(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(3) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
O4 C61 1.373(2) . ?
O4 C68 1.370(2) . ?
O5 C73 1.363(2) . ?
O5 C75 1.404(3) . ?
O6 C72 1.358(2) . ?
O6 C74 1.411(3) . ?
N1 H1 0.8600 . ?
N1 C39 1.393(3) . ?
N1 C46 1.367(3) . ?
C3DA H3DA 0.9300 . ?
C3DA C72 1.377(3) . ?
C3DA C73 1.371(3) . ?
C39 C40 1.385(4) . ?
C39 C44 1.386(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.371(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.399(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.377(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(3) . ?
C44 C45 1.446(3) . ?
C45 C46 1.368(3) . ?
C45 C53 1.481(3) . ?
C46 C47 1.471(3) . ?
C47 C48 1.395(3) . ?
C47 C52 1.389(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.376(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.370(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.372(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.377(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.437(3) . ?
C53 C68 1.349(3) . ?
C54 C55 1.472(3) . ?
C54 C61 1.363(3) . ?
C55 C56 1.384(3) . ?
C55 C60 1.369(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.369(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.374(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.356(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.383(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.465(3) . ?
C62 C63 1.378(3) . ?
C62 C67 1.373(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.375(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.353(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.360(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.381(3) . ?
C67 H67 0.9300 . ?
C68 C69 1.458(3) . ?
C69 C70 1.379(3) . ?
C69 C73 1.393(3) . ?
C70 H70 0.9300 . ?
C70 C71 1.377(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.370(3) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 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
C30 O1 C23 107.74(13) . . ?
C32 O2 C38 119.33(17) . . ?
C34 O3 C37 117.16(17) . . ?
C1 N2 H2 125.0 . . ?
C1 N2 C8 110.00(17) . . ?
C8 N2 H2 125.0 . . ?
N2 C1 C2 131.0(2) . . ?
N2 C1 C6 107.10(18) . . ?
C2 C1 C6 121.8(2) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2A 121.2 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(2) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 118.9(2) . . ?
C1 C6 C7 107.44(18) . . ?
C5 C6 C7 133.62(18) . . ?
C6 C7 C15 124.36(16) . . ?
C8 C7 C6 107.25(16) . . ?
C8 C7 C15 128.31(17) . . ?
N2 C8 C9 121.10(17) . . ?
C7 C8 N2 108.21(18) . . ?
C7 C8 C9 130.69(18) . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 C14 117.5(2) . . ?
C14 C9 C8 121.04(18) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C7 126.59(16) . . ?
C30 C15 C7 126.53(17) . . ?
C30 C15 C16 106.66(15) . . ?
C15 C16 C17 124.12(15) . . ?
C23 C16 C15 106.75(15) . . ?
C23 C16 C17 129.06(16) . . ?
C18 C17 C16 119.46(18) . . ?
C22 C17 C16 122.60(18) . . ?
C22 C17 C18 117.92(19) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.3(2) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 121.2(2) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
O1 C23 C24 114.29(15) . . ?
C16 C23 O1 109.10(15) . . ?
C16 C23 C24 136.59(17) . . ?
C25 C24 C23 120.52(17) . . ?
C29 C24 C23 122.93(17) . . ?
C29 C24 C25 116.52(18) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(2) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 118.9(2) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(2) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 121.6(2) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
O1 C30 C31 115.77(15) . . ?
C15 C30 O1 109.73(15) . . ?
C15 C30 C31 134.49(16) . . ?
C32 C31 C30 121.07(16) . . ?
C36 C31 C30 121.55(16) . . ?
C36 C31 C32 117.35(17) . . ?
O2 C32 C31 116.34(17) . . ?
O2 C32 C33 122.74(17) . . ?
C33 C32 C31 120.87(17) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.97(19) . . ?
C34 C33 H33 120.0 . . ?
O3 C34 C33 123.39(19) . . ?
O3 C34 C35 116.30(18) . . ?
C33 C34 C35 120.31(18) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.20(18) . . ?
C36 C35 H35 120.4 . . ?
C31 C36 H36 118.9 . . ?
C35 C36 C31 122.30(18) . . ?
C35 C36 H36 118.9 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C68 O4 C61 107.39(14) . . ?
C73 O5 C75 118.55(18) . . ?
C72 O6 C74 117.2(2) . . ?
C39 N1 H1 125.3 . . ?
C46 N1 H1 125.3 . . ?
C46 N1 C39 109.46(18) . . ?
C72 C3DA H3DA 119.9 . . ?
C73 C3DA H3DA 119.9 . . ?
C73 C3DA C72 120.17(19) . . ?
C40 C39 N1 130.8(2) . . ?
C40 C39 C44 122.1(2) . . ?
C44 C39 N1 107.09(19) . . ?
C39 C40 H40 121.3 . . ?
C41 C40 C39 117.4(3) . . ?
C41 C40 H40 121.3 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.6(3) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.1(3) . . ?
C44 C43 H43 120.5 . . ?
C39 C44 C43 119.7(2) . . ?
C39 C44 C45 107.52(19) . . ?
C43 C44 C45 132.8(2) . . ?
C44 C45 C53 123.38(18) . . ?
C46 C45 C44 106.57(18) . . ?
C46 C45 C53 130.04(19) . . ?
N1 C46 C45 109.33(19) . . ?
N1 C46 C47 119.24(18) . . ?
C45 C46 C47 131.4(2) . . ?
C48 C47 C46 120.8(2) . . ?
C52 C47 C46 121.52(19) . . ?
C52 C47 C48 117.6(2) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.1(2) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(2) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.7(2) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.5(2) . . ?
C52 C51 H51 119.7 . . ?
C47 C52 H52 119.6 . . ?
C51 C52 C47 120.8(2) . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C45 129.21(18) . . ?
C68 C53 C45 123.89(18) . . ?
C68 C53 C54 106.37(17) . . ?
C53 C54 C55 124.89(17) . . ?
C61 C54 C53 106.78(17) . . ?
C61 C54 C55 128.22(18) . . ?
C56 C55 C54 119.1(2) . . ?
C60 C55 C54 122.4(2) . . ?
C60 C55 C56 118.4(2) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.5(3) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.3(3) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.8(3) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.1(3) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C59 120.9(3) . . ?
C55 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
O4 C61 C62 114.29(16) . . ?
C54 C61 O4 109.22(16) . . ?
C54 C61 C62 136.38(19) . . ?
C63 C62 C61 120.89(19) . . ?
C67 C62 C61 122.32(19) . . ?
C67 C62 C63 116.77(19) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.7(2) . . ?
C64 C63 H63 119.1 . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.5(2) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 120.4 . . ?
C64 C65 C66 119.2(2) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 119.8 . . ?
C65 C66 C67 120.5(3) . . ?
C67 C66 H66 119.8 . . ?
C62 C67 C66 121.4(2) . . ?
C62 C67 H67 119.3 . . ?
C66 C67 H67 119.3 . . ?
O4 C68 C69 118.28(17) . . ?
C53 C68 O4 110.24(17) . . ?
C53 C68 C69 131.47(18) . . ?
C70 C69 C68 120.70(18) . . ?
C70 C69 C73 117.50(19) . . ?
C73 C69 C68 121.66(17) . . ?
C69 C70 H70 119.0 . . ?
C71 C70 C69 122.0(2) . . ?
C71 C70 H70 119.0 . . ?
C70 C71 H71 120.3 . . ?
C72 C71 C70 119.3(2) . . ?
C72 C71 H71 120.3 . . ?
O6 C72 C3DA 115.81(19) . . ?
O6 C72 C71 124.1(2) . . ?
C71 C72 C3DA 120.1(2) . . ?
O5 C73 C3DA 123.89(18) . . ?
O5 C73 C69 115.17(18) . . ?
C3DA C73 C69 120.91(18) . . ?
O6 C74 H74A 109.5 . . ?
O6 C74 H74B 109.5 . . ?
O6 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O5 C75 H75A 109.5 . . ?
O5 C75 H75B 109.5 . . ?
O5 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pj_b849_55_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1888443'
loop_
_audit_author_name
_audit_author_address
'Parasuraman Jaisankar'
;CSIR-Indian Institute of Chemical Biology
India
;
_audit_update_record             
;
2019-01-03 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        PJ_B849_55
_chemical_formula_moiety         '0.07(C36 H24 N2 O3)'
_chemical_formula_sum            'C36 H24 N2 O3'
_chemical_formula_weight         39.45
_chemical_melting_point          438.15
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                   10.233(5)
_cell_length_b                   11.256(6)
_cell_length_c                   13.314(7)
_cell_angle_alpha                70.799(8)
_cell_angle_beta                 84.134(9)
_cell_angle_gamma                71.007(8)
_cell_volume                     1369.4(12)
_cell_formula_units_Z            27
_cell_measurement_reflns_used    5212
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.66
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1316 before and 0.0579 after correction. The Ratio of minimum to maximum transmission is 0.8370. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22256
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.420
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3439
_reflns_number_total             4808
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0958
_refine_ls_restrained_S_all      1.107
_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)+(0.1081P)²+4.4907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3124
_refine_ls_wR_factor_ref         0.3260
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4005(4) 0.4354(3) 0.8414(3) 0.0491(9) Uani 1 1 d . . . . .
O2 O 0.6758(7) 0.3299(6) 0.7848(6) 0.110(2) Uani 1 1 d . . . . .
O3 O 0.7074(9) 0.2528(6) 0.9541(7) 0.152(3) Uani 1 1 d . . . . .
N1 N 0.2347(5) 0.9775(4) 0.5458(3) 0.0532(12) Uani 1 1 d . . . . .
H1 H 0.184446 1.059182 0.526178 0.064 Uiso 1 1 calc R . . . .
N2 N 0.6820(6) 0.3434(6) 0.8711(6) 0.0804(17) Uani 1 1 d . . . . .
C1 C 0.2108(6) 0.8810(5) 0.6342(4) 0.0475(13) Uani 1 1 d . . . . .
C2 C 0.3122(6) 0.7638(5) 0.6404(4) 0.0465(12) Uani 1 1 d . . . . .
C3 C 0.4009(5) 0.7886(5) 0.5502(4) 0.0473(12) Uani 1 1 d . . . . .
C4 C 0.5126(6) 0.7081(7) 0.5093(5) 0.0654(17) Uani 1 1 d . . . . .
H4 H 0.547186 0.617878 0.544812 0.078 Uiso 1 1 calc R . . . .
C5 C 0.5698(7) 0.7643(9) 0.4164(6) 0.080(2) Uani 1 1 d . . . . .
H5 H 0.642461 0.710777 0.387582 0.096 Uiso 1 1 calc R . . . .
C6 C 0.5231(8) 0.8984(9) 0.3637(6) 0.082(2) Uani 1 1 d . . . . .
H6 H 0.566444 0.933893 0.301473 0.099 Uiso 1 1 calc R . . . .
C7 C 0.4134(8) 0.9802(7) 0.4019(5) 0.0716(18) Uani 1 1 d . . . . .
H7 H 0.382528 1.070784 0.366792 0.086 Uiso 1 1 calc R . . . .
C8 C 0.3500(6) 0.9246(6) 0.4936(4) 0.0536(14) Uani 1 1 d . . . . .
C9 C 0.0885(6) 0.9126(5) 0.7004(4) 0.0466(12) Uani 1 1 d . . . . .
C10 C 0.0868(7) 0.8399(6) 0.8073(5) 0.0579(15) Uani 1 1 d . . . . .
H10 H 0.163983 0.769467 0.837869 0.070 Uiso 1 1 calc R . . . .
C11 C -0.0290(8) 0.8717(7) 0.8683(5) 0.0732(19) Uani 1 1 d . . . . .
H11 H -0.029002 0.822215 0.939671 0.088 Uiso 1 1 calc R . . . .
C12 C -0.1437(7) 0.9753(7) 0.8248(6) 0.0725(19) Uani 1 1 d . . . . .
H12 H -0.220289 0.997358 0.866800 0.087 Uiso 1 1 calc R . . . .
C13 C -0.1450(7) 1.0469(7) 0.7180(6) 0.0708(18) Uani 1 1 d . . . . .
H13 H -0.223187 1.116103 0.687436 0.085 Uiso 1 1 calc R . . . .
C14 C -0.0301(6) 1.0150(6) 0.6574(5) 0.0579(15) Uani 1 1 d . . . . .
H14 H -0.031691 1.063360 0.585604 0.069 Uiso 1 1 calc R . . . .
C15 C 0.3238(5) 0.6317(5) 0.7159(4) 0.0453(12) Uani 1 1 d . . . . .
C16 C 0.2369(5) 0.5538(5) 0.7160(4) 0.0461(12) Uani 1 1 d . . . . .
C17 C 0.2879(6) 0.4347(5) 0.7927(4) 0.0491(13) Uani 1 1 d . . . . .
C18 C 0.2581(6) 0.3086(5) 0.8284(4) 0.0490(13) Uani 1 1 d . . . . .
C19 C 0.1328(7) 0.2998(6) 0.8041(5) 0.0658(17) Uani 1 1 d . . . . .
H19 H 0.064770 0.375763 0.767004 0.079 Uiso 1 1 calc R . . . .
C20 C 0.1094(8) 0.1793(7) 0.8346(5) 0.075(2) Uani 1 1 d . . . . .
H20 H 0.025588 0.174761 0.817553 0.090 Uiso 1 1 calc R . . . .
C21 C 0.2070(8) 0.0663(6) 0.8894(5) 0.0724(19) Uani 1 1 d . . . . .
H21 H 0.190108 -0.014708 0.909461 0.087 Uiso 1 1 calc R . . . .
C22 C 0.3301(8) 0.0732(6) 0.9145(5) 0.0694(18) Uani 1 1 d . . . . .
H22 H 0.396546 -0.003397 0.952675 0.083 Uiso 1 1 calc R . . . .
C23 C 0.3568(7) 0.1936(5) 0.8836(5) 0.0605(15) Uani 1 1 d . . . . .
H23 H 0.441451 0.196859 0.900191 0.073 Uiso 1 1 calc R . . . .
C24 C 0.1268(6) 0.5974(5) 0.6366(4) 0.0488(13) Uani 1 1 d . . . . .
C25 C -0.0131(7) 0.6348(6) 0.6615(6) 0.0676(17) Uani 1 1 d . . . . .
H25 H -0.041036 0.632651 0.730605 0.081 Uiso 1 1 calc R . . . .
C26 C -0.1106(7) 0.6754(6) 0.5814(8) 0.082(2) Uani 1 1 d . . . . .
H26 H -0.204156 0.698700 0.597691 0.098 Uiso 1 1 calc R . . . .
C27 C -0.0702(10) 0.6815(7) 0.4783(7) 0.084(2) Uani 1 1 d . . . . .
H27 H -0.136430 0.708659 0.425720 0.100 Uiso 1 1 calc R . . . .
C28 C 0.0652(9) 0.6483(7) 0.4537(6) 0.078(2) Uani 1 1 d . . . . .
H28 H 0.092411 0.653967 0.383869 0.094 Uiso 1 1 calc R . . . .
C29 C 0.1638(7) 0.6055(6) 0.5326(5) 0.0621(16) Uani 1 1 d . . . . .
H29 H 0.256978 0.581772 0.515082 0.075 Uiso 1 1 calc R . . . .
C30 C 0.4212(6) 0.5555(5) 0.7932(4) 0.0469(12) Uani 1 1 d . . . . .
C31 C 0.5366(6) 0.5777(5) 0.8312(4) 0.0503(13) Uani 1 1 d . . . . .
C32 C 0.6567(6) 0.4783(6) 0.8749(5) 0.0558(14) Uani 1 1 d . . . . .
C33 C 0.7621(7) 0.4998(8) 0.9154(6) 0.077(2) Uani 1 1 d . . . . .
H33 H 0.840524 0.429898 0.944427 0.092 Uiso 1 1 calc R . . . .
C34 C 0.7497(8) 0.6266(8) 0.9124(6) 0.080(2) Uani 1 1 d . . . . .
H34 H 0.819312 0.642535 0.940826 0.096 Uiso 1 1 calc R . . . .
C35 C 0.6365(8) 0.7276(7) 0.8682(5) 0.0738(19) Uani 1 1 d . . . . .
H35 H 0.630552 0.813317 0.864031 0.089 Uiso 1 1 calc R . . . .
C36 C 0.5285(7) 0.7058(6) 0.8287(5) 0.0642(16) Uani 1 1 d . . . . .
H36 H 0.450403 0.776558 0.800348 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C17 1.382(6) . ?
O1 C30 1.368(6) . ?
O2 N2 1.218(8) . ?
O3 N2 1.214(9) . ?
N1 H1 0.8600 . ?
N1 C1 1.378(6) . ?
N1 C8 1.370(7) . ?
N2 C32 1.472(8) . ?
C1 C2 1.370(7) . ?
C1 C9 1.470(8) . ?
C2 C3 1.437(7) . ?
C2 C15 1.471(7) . ?
C3 C4 1.395(8) . ?
C3 C8 1.409(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(8) . ?
C9 C10 1.390(8) . ?
C9 C14 1.388(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.438(7) . ?
C15 C30 1.364(7) . ?
C16 C17 1.366(7) . ?
C16 C24 1.474(7) . ?
C17 C18 1.463(7) . ?
C18 C19 1.396(8) . ?
C18 C23 1.383(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(9) . ?
C24 C29 1.378(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.348(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.452(8) . ?
C31 C32 1.387(8) . ?
C31 C36 1.406(8) . ?
C32 C33 1.373(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.351(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(9) . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 O1 C17 107.6(4) . . ?
C1 N1 H1 124.9 . . ?
C8 N1 H1 124.9 . . ?
C8 N1 C1 110.2(4) . . ?
O2 N2 C32 117.8(6) . . ?
O3 N2 O2 124.2(8) . . ?
O3 N2 C32 118.0(7) . . ?
N1 C1 C9 120.3(5) . . ?
C2 C1 N1 108.4(5) . . ?
C2 C1 C9 131.2(5) . . ?
C1 C2 C3 107.4(4) . . ?
C1 C2 C15 128.2(5) . . ?
C3 C2 C15 124.1(5) . . ?
C4 C3 C2 134.0(5) . . ?
C4 C3 C8 119.1(5) . . ?
C8 C3 C2 106.8(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(6) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(7) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(6) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.3(6) . . ?
C8 C7 H7 120.8 . . ?
N1 C8 C3 107.2(5) . . ?
N1 C8 C7 131.7(6) . . ?
C7 C8 C3 121.1(6) . . ?
C10 C9 C1 121.3(5) . . ?
C14 C9 C1 120.8(5) . . ?
C14 C9 C10 117.9(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(6) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(6) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.1 . . ?
C13 C14 C9 121.7(6) . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C2 125.1(5) . . ?
C30 C15 C2 128.2(5) . . ?
C30 C15 C16 106.6(4) . . ?
C15 C16 C24 122.9(4) . . ?
C17 C16 C15 106.7(5) . . ?
C17 C16 C24 130.0(5) . . ?
O1 C17 C18 115.0(4) . . ?
C16 C17 O1 109.3(5) . . ?
C16 C17 C18 135.6(5) . . ?
C19 C18 C17 121.4(5) . . ?
C23 C18 C17 120.3(5) . . ?
C23 C18 C19 118.2(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(7) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.3(6) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(6) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 120.3(6) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C16 122.7(5) . . ?
C29 C24 C16 118.6(5) . . ?
C29 C24 C25 118.7(6) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(7) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(7) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(7) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(8) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 121.5(7) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
O1 C30 C31 117.1(4) . . ?
C15 C30 O1 109.8(5) . . ?
C15 C30 C31 133.0(5) . . ?
C32 C31 C30 124.2(5) . . ?
C32 C31 C36 115.8(5) . . ?
C36 C31 C30 120.0(5) . . ?
C31 C32 N2 120.0(5) . . ?
C33 C32 N2 116.2(6) . . ?
C33 C32 C31 123.5(6) . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(7) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(7) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(7) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.5(6) . . ?
C35 C36 H36 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform-Methanol'
####################################################################### 
# 
# 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_pj_csc69_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1852313'
loop_
_audit_author_name
_audit_author_address
'Prof. Parasuraman Jaisankar'
;CSIR-Indian Institute of Chemical Biology
India
;
_audit_update_record             
;
2018-06-28 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
_audit_creation_date             2017-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H25 N O)'
_chemical_formula_sum            'C72 H50 N2 O2'
_chemical_formula_weight         975.14
_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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8397(15)
_cell_length_b                   38.561(6)
_cell_length_c                   14.122(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.382(8)
_cell_angle_gamma                90
_cell_volume                     5270.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.338
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1439 before and 0.0654 after correction. The Ratio of minimum to maximum transmission is 0.9003. The λ/2 correction factor is 0.00150.'
_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    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            76731
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.491
_diffrn_reflns_theta_min         1.056
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5938
_reflns_number_total             12254
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0057(9)
_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   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         12254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      0.980
_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)+(0.1497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2040
_refine_ls_wR_factor_ref         0.2574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C38(H38), C39(H39), C40(H40), C41(H41), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C61(H61),
  C62(H62), C63(H63), C64(H64), C65(H65), C68(H68), C69(H69), C70(H70),
 C71(H71), C72(H72), N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C10(H10),
 C11(H11), C12(H12), C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.29258(16) 0.37999(4) 0.56217(13) 0.0586(5) Uani 1 1 d . . . . .
N1 N 0.0242(2) 0.29311(5) 0.24148(16) 0.0628(6) Uani 1 1 d . . . . .
H1 H -0.0434 0.2805 0.2138 0.075 Uiso 1 1 calc R . . . .
C37 C 0.1402(3) 0.30072(7) 0.2039(2) 0.0616(7) Uani 1 1 d . . . . .
C38 C 0.1778(3) 0.29128(8) 0.1172(2) 0.0787(9) Uani 1 1 d . . . . .
H38 H 0.1204 0.2776 0.0726 0.094 Uiso 1 1 calc R . . . .
C39 C 0.3023(4) 0.30279(9) 0.1000(2) 0.0867(10) Uani 1 1 d . . . . .
H39 H 0.3292 0.2968 0.0423 0.104 Uiso 1 1 calc R . . . .
C40 C 0.3901(3) 0.32315(9) 0.1657(2) 0.0833(9) Uani 1 1 d . . . . .
H40 H 0.4740 0.3306 0.1513 0.100 Uiso 1 1 calc R . . . .
C41 C 0.3536(3) 0.33240(7) 0.2522(2) 0.0696(8) Uani 1 1 d . . . . .
H41 H 0.4122 0.3459 0.2965 0.084 Uiso 1 1 calc R . . . .
C42 C 0.2265(3) 0.32101(7) 0.27168(19) 0.0577(7) Uani 1 1 d . . . . .
C43 C 0.1571(2) 0.32590(6) 0.35166(18) 0.0531(6) Uani 1 1 d . . . . .
C44 C 0.0323(2) 0.30879(6) 0.33078(19) 0.0539(6) Uani 1 1 d . . . . .
C45 C -0.0818(2) 0.30639(7) 0.38400(19) 0.0575(6) Uani 1 1 d . . . . .
C46 C -0.1856(3) 0.28162(9) 0.3622(3) 0.0894(10) Uani 1 1 d . . . . .
H46 H -0.1813 0.2654 0.3140 0.107 Uiso 1 1 calc R . . . .
C47 C -0.2940(4) 0.28077(11) 0.4110(3) 0.1144(14) Uani 1 1 d . . . . .
H47 H -0.3620 0.2640 0.3950 0.137 Uiso 1 1 calc R . . . .
C48 C -0.3048(3) 0.30381(9) 0.4818(3) 0.0936(11) Uani 1 1 d . . . . .
H48 H -0.3800 0.3032 0.5134 0.112 Uiso 1 1 calc R . . . .
C49 C -0.2030(3) 0.32786(8) 0.5056(2) 0.0775(9) Uani 1 1 d . . . . .
H49 H -0.2066 0.3433 0.5557 0.093 Uiso 1 1 calc R . . . .
C50 C -0.0951(3) 0.32941(7) 0.4562(2) 0.0675(7) Uani 1 1 d . . . . .
H50 H -0.0287 0.3466 0.4720 0.081 Uiso 1 1 calc R . . . .
C51 C 0.2172(2) 0.34240(6) 0.44390(18) 0.0523(6) Uani 1 1 d . . . . .
C52 C 0.2357(2) 0.37663(7) 0.46585(19) 0.0554(6) Uani 1 1 d . . . . .
C53 C 0.1986(2) 0.40904(6) 0.4148(2) 0.0582(7) Uani 1 1 d . . . . .
C54 C 0.2284(3) 0.44060(7) 0.4594(2) 0.0712(8) Uani 1 1 d . . . . .
H54 H 0.2784 0.4414 0.5219 0.085 Uiso 1 1 calc R . . . .
C55 C 0.1847(3) 0.47101(8) 0.4121(3) 0.0814(9) Uani 1 1 d . . . . .
H55 H 0.2054 0.4922 0.4430 0.098 Uiso 1 1 calc R . . . .
C56 C 0.1112(3) 0.47030(8) 0.3203(3) 0.0832(9) Uani 1 1 d . . . . .
H56 H 0.0820 0.4909 0.2890 0.100 Uiso 1 1 calc R . . . .
C57 C 0.0808(4) 0.43947(9) 0.2748(3) 0.0958(11) Uani 1 1 d . . . . .
H57 H 0.0307 0.4389 0.2123 0.115 Uiso 1 1 calc R . . . .
C58 C 0.1244(3) 0.40905(8) 0.3215(2) 0.0853(9) Uani 1 1 d . . . . .
H58 H 0.1036 0.3880 0.2899 0.102 Uiso 1 1 calc R . . . .
C59 C 0.2633(2) 0.32351(6) 0.53056(18) 0.0502(6) Uani 1 1 d . . . . .
C60 C 0.2519(2) 0.28555(6) 0.53987(18) 0.0518(6) Uani 1 1 d . . . . .
C61 C 0.3175(3) 0.26313(7) 0.4874(2) 0.0656(7) Uani 1 1 d . . . . .
H61 H 0.3717 0.2718 0.4453 0.079 Uiso 1 1 calc R . . . .
C62 C 0.3034(3) 0.22792(8) 0.4968(2) 0.0772(8) Uani 1 1 d . . . . .
H62 H 0.3485 0.2129 0.4612 0.093 Uiso 1 1 calc R . . . .
C63 C 0.2236(3) 0.21478(8) 0.5581(2) 0.0769(9) Uani 1 1 d . . . . .
H63 H 0.2155 0.1909 0.5651 0.092 Uiso 1 1 calc R . . . .
C64 C 0.1562(3) 0.23680(8) 0.6090(2) 0.0784(9) Uani 1 1 d . . . . .
H64 H 0.1013 0.2279 0.6504 0.094 Uiso 1 1 calc R . . . .
C65 C 0.1687(3) 0.27186(7) 0.5996(2) 0.0653(7) Uani 1 1 d . . . . .
H65 H 0.1207 0.2867 0.6338 0.078 Uiso 1 1 calc R . . . .
C66 C 0.3080(2) 0.34710(6) 0.6012(2) 0.0548(6) Uani 1 1 d . . . . .
C67 C 0.3645(2) 0.34581(7) 0.70396(19) 0.0567(6) Uani 1 1 d . . . . .
C68 C 0.3709(3) 0.37550(7) 0.7607(2) 0.0630(7) Uani 1 1 d . . . . .
H68 H 0.3390 0.3965 0.7327 0.076 Uiso 1 1 calc R . . . .
C69 C 0.4236(3) 0.37416(9) 0.8575(2) 0.0728(8) Uani 1 1 d . . . . .
H69 H 0.4282 0.3943 0.8939 0.087 Uiso 1 1 calc R . . . .
C70 C 0.4697(3) 0.34346(10) 0.9013(2) 0.0780(9) Uani 1 1 d . . . . .
H70 H 0.5046 0.3428 0.9670 0.094 Uiso 1 1 calc R . . . .
C71 C 0.4636(3) 0.31407(9) 0.8472(2) 0.0791(9) Uani 1 1 d . . . . .
H71 H 0.4945 0.2932 0.8763 0.095 Uiso 1 1 calc R . . . .
C72 C 0.4116(3) 0.31493(8) 0.7489(2) 0.0690(8) Uani 1 1 d . . . . .
H72 H 0.4084 0.2946 0.7129 0.083 Uiso 1 1 calc R . . . .
O2 O 0.61883(15) 0.44205(4) 0.90788(13) 0.0552(5) Uani 1 1 d . . . . .
N2 N 1.1031(2) 0.35744(6) 0.89800(19) 0.0720(7) Uani 1 1 d . . . . .
H2 H 1.1883 0.3529 0.9206 0.086 Uiso 1 1 calc R . . . .
C1 C 1.0123(2) 0.33514(7) 0.8448(2) 0.0606(7) Uani 1 1 d . . . . .
C2 C 1.0308(3) 0.30182(8) 0.8142(2) 0.0781(9) Uani 1 1 d . . . . .
H2A H 1.1172 0.2913 0.8265 0.094 Uiso 1 1 calc R . . . .
C3 C 0.9169(3) 0.28468(8) 0.7647(2) 0.0811(9) Uani 1 1 d . . . . .
H3 H 0.9262 0.2620 0.7442 0.097 Uiso 1 1 calc R . . . .
C4 C 0.7887(3) 0.30061(8) 0.7452(2) 0.0767(9) Uani 1 1 d . . . . .
H4 H 0.7135 0.2884 0.7119 0.092 Uiso 1 1 calc R . . . .
C5 C 0.7707(3) 0.33390(7) 0.7737(2) 0.0632(7) Uani 1 1 d . . . . .
H5 H 0.6844 0.3444 0.7595 0.076 Uiso 1 1 calc R . . . .
C6 C 0.8840(2) 0.35186(6) 0.82466(19) 0.0540(6) Uani 1 1 d . . . . .
C7 C 0.9021(2) 0.38550(6) 0.86666(19) 0.0546(6) Uani 1 1 d . . . . .
C8 C 1.0377(2) 0.38824(7) 0.9102(2) 0.0621(7) Uani 1 1 d . . . . .
C9 C 1.1138(3) 0.41620(8) 0.9671(2) 0.0737(8) Uani 1 1 d . . . . .
C10 C 1.0853(3) 0.45037(8) 0.9446(3) 0.0861(10) Uani 1 1 d . . . . .
H10 H 1.0154 0.4560 0.8934 0.103 Uiso 1 1 calc R . . . .
C11 C 1.1602(4) 0.47670(10) 0.9979(4) 0.1112(14) Uani 1 1 d . . . . .
H11 H 1.1407 0.4998 0.9820 0.133 Uiso 1 1 calc R . . . .
C12 C 1.2607(5) 0.46860(15) 1.0725(4) 0.1335(18) Uani 1 1 d . . . . .
H12 H 1.3112 0.4862 1.1075 0.160 Uiso 1 1 calc R . . . .
C13 C 1.2891(4) 0.43528(16) 1.0973(4) 0.1342(18) Uani 1 1 d . . . . .
H13 H 1.3577 0.4301 1.1499 0.161 Uiso 1 1 calc R . . . .
C14 C 1.2158(3) 0.40852(11) 1.0443(3) 0.1022(12) Uani 1 1 d . . . . .
H14 H 1.2360 0.3855 1.0612 0.123 Uiso 1 1 calc R . . . .
C15 C 0.7895(2) 0.41076(6) 0.86618(19) 0.0515(6) Uani 1 1 d . . . . .
C16 C 0.7248(2) 0.41918(6) 0.94013(19) 0.0516(6) Uani 1 1 d . . . . .
C17 C 0.7352(2) 0.40842(6) 1.0401(2) 0.0554(6) Uani 1 1 d . . . . .
C18 C 0.6563(3) 0.42407(10) 1.0994(2) 0.0932(10) Uani 1 1 d . . . . .
H18 H 0.5993 0.4426 1.0762 0.112 Uiso 1 1 calc R . . . .
C19 C 0.6605(4) 0.41267(12) 1.1928(3) 0.1153(14) Uani 1 1 d . . . . .
H19 H 0.6075 0.4238 1.2319 0.138 Uiso 1 1 calc R . . . .
C20 C 0.7417(4) 0.38515(10) 1.2281(3) 0.0957(11) Uani 1 1 d . . . . .
H20 H 0.7411 0.3767 1.2898 0.115 Uiso 1 1 calc R . . . .
C21 C 0.8232(4) 0.37038(9) 1.1713(2) 0.0870(10) Uani 1 1 d . . . . .
H21 H 0.8820 0.3523 1.1956 0.104 Uiso 1 1 calc R . . . .
C22 C 0.8204(3) 0.38162(8) 1.0783(2) 0.0750(8) Uani 1 1 d . . . . .
H22 H 0.8769 0.3710 1.0407 0.090 Uiso 1 1 calc R . . . .
C23 C 0.7180(2) 0.42838(6) 0.78179(19) 0.0522(6) Uani 1 1 d . . . . .
C24 C 0.7502(3) 0.42519(6) 0.6838(2) 0.0611(7) Uani 1 1 d . . . . .
C25 C 0.8839(3) 0.42944(8) 0.6674(2) 0.0813(9) Uani 1 1 d . . . . .
H25 H 0.9546 0.4342 0.7190 0.098 Uiso 1 1 calc R . . . .
C26 C 0.9135(5) 0.42679(10) 0.5767(3) 0.1065(13) Uani 1 1 d . . . . .
H26 H 1.0039 0.4300 0.5674 0.128 Uiso 1 1 calc R . . . .
C27 C 0.8138(7) 0.41957(10) 0.5007(4) 0.1217(17) Uani 1 1 d . . . . .
H27 H 0.8352 0.4180 0.4392 0.146 Uiso 1 1 calc R . . . .
C28 C 0.6802(6) 0.41445(10) 0.5143(3) 0.1135(14) Uani 1 1 d . . . . .
H28 H 0.6113 0.4093 0.4619 0.136 Uiso 1 1 calc R . . . .
C29 C 0.6478(4) 0.41696(8) 0.6053(2) 0.0824(9) Uani 1 1 d . . . . .
H29 H 0.5576 0.4131 0.6141 0.099 Uiso 1 1 calc R . . . .
C30 C 0.6153(2) 0.44703(6) 0.8109(2) 0.0534(6) Uani 1 1 d . . . . .
C31 C 0.5037(2) 0.46915(6) 0.7639(2) 0.0567(6) Uani 1 1 d . . . . .
C32 C 0.3815(3) 0.47190(8) 0.7985(2) 0.0757(9) Uani 1 1 d . . . . .
H32 H 0.3721 0.4605 0.8551 0.091 Uiso 1 1 calc R . . . .
C33 C 0.2734(3) 0.49133(10) 0.7500(3) 0.0953(11) Uani 1 1 d . . . . .
H33 H 0.1908 0.4925 0.7730 0.114 Uiso 1 1 calc R . . . .
C34 C 0.2872(4) 0.50886(10) 0.6682(3) 0.0983(11) Uani 1 1 d . . . . .
H34 H 0.2139 0.5220 0.6359 0.118 Uiso 1 1 calc R . . . .
C35 C 0.4074(3) 0.50726(8) 0.6340(3) 0.0880(10) Uani 1 1 d . . . . .
H35 H 0.4167 0.5193 0.5785 0.106 Uiso 1 1 calc R . . . .
C36 C 0.5161(3) 0.48764(8) 0.6819(2) 0.0729(8) Uani 1 1 d . . . . .
H36 H 0.5987 0.4869 0.6587 0.087 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C52 1.380(3) . ?
O1 C66 1.380(3) . ?
N1 H1 0.8600 . ?
N1 C37 1.374(3) . ?
N1 C44 1.388(3) . ?
C37 C38 1.389(4) . ?
C37 C42 1.400(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.365(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.392(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.399(4) . ?
C42 C43 1.434(3) . ?
C43 C44 1.378(3) . ?
C43 C51 1.474(3) . ?
C44 C45 1.463(3) . ?
C45 C46 1.391(4) . ?
C45 C50 1.376(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.370(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.356(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.362(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.373(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.360(3) . ?
C51 C59 1.426(3) . ?
C52 C53 1.457(3) . ?
C53 C54 1.377(4) . ?
C53 C58 1.386(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.379(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.366(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.359(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.376(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.476(3) . ?
C59 C66 1.363(3) . ?
C60 C61 1.374(3) . ?
C60 C65 1.381(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.374(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.367(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.359(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.366(4) . ?
C65 H65 0.9300 . ?
C66 C67 1.458(4) . ?
C67 C68 1.392(4) . ?
C67 C72 1.389(4) . ?
C68 H68 0.9300 . ?
C68 C69 1.373(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.374(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.362(5) . ?
C71 H71 0.9300 . ?
C71 C72 1.391(4) . ?
C72 H72 0.9300 . ?
O2 C16 1.379(3) . ?
O2 C30 1.377(3) . ?
N2 H2 0.8600 . ?
N2 C1 1.364(3) . ?
N2 C8 1.376(3) . ?
C1 C2 1.378(4) . ?
C1 C6 1.400(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(4) . ?
C6 C7 1.424(3) . ?
C7 C8 1.369(3) . ?
C7 C15 1.474(3) . ?
C8 C9 1.467(4) . ?
C9 C10 1.372(4) . ?
C9 C14 1.375(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.345(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.348(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.357(3) . ?
C15 C23 1.440(4) . ?
C16 C17 1.457(4) . ?
C17 C18 1.379(4) . ?
C17 C22 1.378(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.358(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.479(4) . ?
C23 C30 1.364(3) . ?
C24 C25 1.385(4) . ?
C24 C29 1.394(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.347(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.453(3) . ?
C31 C32 1.381(3) . ?
C31 C36 1.384(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.365(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.358(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(4) . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C66 O1 C52 107.6(2) . . ?
C37 N1 H1 125.0 . . ?
C37 N1 C44 110.0(2) . . ?
C44 N1 H1 125.0 . . ?
N1 C37 C38 131.0(3) . . ?
N1 C37 C42 107.4(2) . . ?
C38 C37 C42 121.6(3) . . ?
C37 C38 H38 121.2 . . ?
C39 C38 C37 117.5(3) . . ?
C39 C38 H38 121.2 . . ?
C38 C39 H39 118.9 . . ?
C38 C39 C40 122.2(3) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C42 118.5(3) . . ?
C42 C41 H41 120.8 . . ?
C37 C42 C43 107.2(2) . . ?
C41 C42 C37 119.7(3) . . ?
C41 C42 C43 133.1(3) . . ?
C42 C43 C51 125.5(2) . . ?
C44 C43 C42 107.5(2) . . ?
C44 C43 C51 126.6(2) . . ?
N1 C44 C45 121.1(2) . . ?
C43 C44 N1 107.8(2) . . ?
C43 C44 C45 131.1(2) . . ?
C46 C45 C44 122.1(2) . . ?
C50 C45 C44 121.6(2) . . ?
C50 C45 C46 116.3(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(3) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.8(3) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 120.8 . . ?
C47 C48 C49 118.4(3) . . ?
C49 C48 H48 120.8 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 H50 118.9 . . ?
C49 C50 C45 122.3(3) . . ?
C49 C50 H50 118.9 . . ?
C52 C51 C43 129.5(2) . . ?
C52 C51 C59 106.9(2) . . ?
C59 C51 C43 123.6(2) . . ?
O1 C52 C53 115.4(2) . . ?
C51 C52 O1 109.2(2) . . ?
C51 C52 C53 135.1(3) . . ?
C54 C53 C52 121.2(3) . . ?
C54 C53 C58 117.8(3) . . ?
C58 C53 C52 120.9(2) . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.5(3) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.5(3) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0(3) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.7(3) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 H58 119.3 . . ?
C57 C58 C53 121.4(3) . . ?
C57 C58 H58 119.3 . . ?
C51 C59 C60 124.4(2) . . ?
C66 C59 C51 107.4(2) . . ?
C66 C59 C60 128.1(2) . . ?
C61 C60 C59 121.7(2) . . ?
C61 C60 C65 118.5(2) . . ?
C65 C60 C59 119.8(2) . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.3(3) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.5(3) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.6(3) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.4(3) . . ?
C65 C64 H64 119.8 . . ?
C60 C65 H65 119.6 . . ?
C64 C65 C60 120.7(3) . . ?
C64 C65 H65 119.6 . . ?
O1 C66 C67 115.1(2) . . ?
C59 C66 O1 108.8(2) . . ?
C59 C66 C67 136.1(2) . . ?
C68 C67 C66 120.9(2) . . ?
C72 C67 C66 121.3(3) . . ?
C72 C67 C68 117.7(3) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 C67 120.8(3) . . ?
C69 C68 H68 119.6 . . ?
C68 C69 H69 119.5 . . ?
C68 C69 C70 121.0(3) . . ?
C70 C69 H69 119.5 . . ?
C69 C70 H70 120.4 . . ?
C71 C70 C69 119.1(3) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 119.6 . . ?
C70 C71 C72 120.7(3) . . ?
C72 C71 H71 119.6 . . ?
C67 C72 C71 120.6(3) . . ?
C67 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C30 O2 C16 107.44(18) . . ?
C1 N2 H2 125.1 . . ?
C1 N2 C8 109.8(2) . . ?
C8 N2 H2 125.1 . . ?
N2 C1 C2 130.6(2) . . ?
N2 C1 C6 107.4(2) . . ?
C2 C1 C6 122.1(3) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 H2A 121.2 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.9(3) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 107.1(2) . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 C7 134.0(2) . . ?
C6 C7 C15 124.2(2) . . ?
C8 C7 C6 107.2(2) . . ?
C8 C7 C15 128.5(2) . . ?
N2 C8 C9 119.9(2) . . ?
C7 C8 N2 108.5(2) . . ?
C7 C8 C9 131.5(2) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 C14 118.6(3) . . ?
C14 C9 C8 120.3(3) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.9(4) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C7 127.7(2) . . ?
C16 C15 C23 107.28(19) . . ?
C23 C15 C7 124.8(2) . . ?
O2 C16 C17 114.8(2) . . ?
C15 C16 O2 109.3(2) . . ?
C15 C16 C17 135.8(2) . . ?
C18 C17 C16 121.0(2) . . ?
C22 C17 C16 121.6(2) . . ?
C22 C17 C18 117.4(3) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.3(3) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 121.0(3) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C15 C23 C24 125.4(2) . . ?
C30 C23 C15 106.1(2) . . ?
C30 C23 C24 128.4(2) . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 C29 117.8(3) . . ?
C29 C24 C23 121.2(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(4) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.1(4) . . ?
C28 C29 H29 120.0 . . ?
O2 C30 C31 114.7(2) . . ?
C23 C30 O2 109.8(2) . . ?
C23 C30 C31 135.4(3) . . ?
C32 C31 C30 121.2(2) . . ?
C32 C31 C36 118.1(2) . . ?
C36 C31 C30 120.8(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 120.9(3) . . ?
C35 C36 H36 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a086-176_a
_database_code_depnum_ccdc_archive 'CCDC 1852314'
loop_
_audit_author_name
_audit_author_address
'Prof. Parasuraman Jaisankar'
;CSIR-Indian Institute of Chemical Biology
India
;
_audit_update_record             
;
2018-06-28 deposited with the CCDC.	2019-07-16 downloaded from the CCDC.
;
_audit_creation_date             2017-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 N2 O3'
_chemical_formula_sum            'C36 H24 N2 O3'
_chemical_formula_weight         532.57
_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'

_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                   24.204(3)
_cell_length_b                   12.6309(13)
_cell_length_c                   18.083(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.124(7)
_cell_angle_gamma                90
_cell_volume                     5528.3(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8605
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1337 before and 0.0682 after correction. The Ratio of minimum to maximum transmission is 0.8975. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1316
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            119377
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         0.841
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5127
_reflns_number_total             9638
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0037(4)
_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   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         9638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.018
_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)+(0.0663P)²+0.6518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C38(H38), C39(H39), C40(H40), C41(H41), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C54(H54), C55(H55), C56(H56), C58(H58), C61(H61), C62(H62),
  C63(H63), C64(H64), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71),
 C72(H72), N1(H1), C2(H2), C3(H3A), C4(H4), C5(H5), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33),
 C34(H34), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.78351(6) 0.65029(13) 0.28053(9) 0.0456(5) Uani 1 1 d . . . . .
O2 O 0.54804(9) 0.8406(2) 0.20352(13) 0.0911(8) Uani 1 1 d . . . . .
O3 O 0.57100(9) 0.9932(2) 0.15961(14) 0.0886(8) Uani 1 1 d . . . . .
N3 N 0.55200(9) 0.53853(19) 0.34004(12) 0.0558(6) Uani 1 1 d . . . . .
H3 H 0.5210 0.5100 0.3278 0.067 Uiso 1 1 calc R . . . .
N4 N 0.58270(11) 0.9061(3) 0.18386(14) 0.0660(7) Uani 1 1 d . . . . .
C37 C 0.56110(11) 0.5984(2) 0.40280(15) 0.0512(7) Uani 1 1 d . . . . .
C38 C 0.52480(13) 0.6288(3) 0.45807(17) 0.0652(8) Uani 1 1 d . . . . .
H38 H 0.4879 0.6086 0.4571 0.078 Uiso 1 1 calc R . . . .
C39 C 0.54573(16) 0.6902(3) 0.51437(18) 0.0768(10) Uani 1 1 d . . . . .
H39 H 0.5224 0.7129 0.5520 0.092 Uiso 1 1 calc R . . . .
C40 C 0.60162(16) 0.7192(3) 0.51599(17) 0.0741(10) Uani 1 1 d . . . . .
H40 H 0.6148 0.7603 0.5549 0.089 Uiso 1 1 calc R . . . .
C41 C 0.63747(13) 0.6878(2) 0.46097(16) 0.0583(8) Uani 1 1 d . . . . .
H41 H 0.6746 0.7066 0.4627 0.070 Uiso 1 1 calc R . . . .
C42 C 0.61686(11) 0.6275(2) 0.40279(15) 0.0483(7) Uani 1 1 d . . . . .
C43 C 0.64146(10) 0.5850(2) 0.33645(14) 0.0457(7) Uani 1 1 d . . . . .
C44 C 0.60058(10) 0.5317(2) 0.29983(15) 0.0476(7) Uani 1 1 d . . . . .
C45 C 0.60043(10) 0.4714(2) 0.23000(15) 0.0495(7) Uani 1 1 d . . . . .
C46 C 0.57630(12) 0.3716(3) 0.22715(18) 0.0658(8) Uani 1 1 d . . . . .
H46 H 0.5618 0.3418 0.2699 0.079 Uiso 1 1 calc R . . . .
C47 C 0.57362(15) 0.3165(3) 0.1613(2) 0.0834(11) Uani 1 1 d . . . . .
H47 H 0.5580 0.2492 0.1603 0.100 Uiso 1 1 calc R . . . .
C48 C 0.59371(15) 0.3601(4) 0.0977(2) 0.0896(12) Uani 1 1 d . . . . .
H48 H 0.5911 0.3232 0.0533 0.108 Uiso 1 1 calc R . . . .
C49 C 0.61769(13) 0.4581(4) 0.09932(19) 0.0820(11) Uani 1 1 d . . . . .
H49 H 0.6317 0.4875 0.0561 0.098 Uiso 1 1 calc R . . . .
C50 C 0.62126(12) 0.5139(3) 0.16508(17) 0.0661(9) Uani 1 1 d . . . . .
H50 H 0.6378 0.5803 0.1657 0.079 Uiso 1 1 calc R . . . .
C51 C 0.70082(10) 0.5927(2) 0.31912(14) 0.0429(6) Uani 1 1 d . . . . .
C52 C 0.72738(10) 0.6653(2) 0.27629(13) 0.0425(7) Uani 1 1 d . . . . .
C53 C 0.71060(10) 0.7574(2) 0.23325(13) 0.0422(6) Uani 1 1 d . . . . .
C54 C 0.74996(11) 0.8221(2) 0.19939(14) 0.0497(7) Uani 1 1 d . . . . .
H54 H 0.7872 0.8047 0.2031 0.060 Uiso 1 1 calc R . . . .
C55 C 0.73455(11) 0.9109(2) 0.16083(16) 0.0593(8) Uani 1 1 d . . . . .
H55 H 0.7615 0.9521 0.1381 0.071 Uiso 1 1 calc R . . . .
C56 C 0.67973(12) 0.9401(2) 0.15530(15) 0.0571(8) Uani 1 1 d . . . . .
H56 H 0.6692 1.0006 0.1296 0.069 Uiso 1 1 calc R . . . .
C57 C 0.64146(10) 0.8766(2) 0.18901(14) 0.0466(7) Uani 1 1 d . . . . .
C58 C 0.65508(10) 0.7863(2) 0.22731(14) 0.0481(7) Uani 1 1 d . . . . .
H58 H 0.6277 0.7450 0.2490 0.058 Uiso 1 1 calc R . . . .
C59 C 0.79325(10) 0.5679(2) 0.32886(14) 0.0426(6) Uani 1 1 d . . . . .
C60 C 0.85176(10) 0.5462(2) 0.34180(14) 0.0437(7) Uani 1 1 d . . . . .
C61 C 0.89121(11) 0.6211(2) 0.32274(16) 0.0573(8) Uani 1 1 d . . . . .
H61 H 0.8801 0.6835 0.2998 0.069 Uiso 1 1 calc R . . . .
C62 C 0.94659(12) 0.6047(3) 0.33714(19) 0.0709(9) Uani 1 1 d . . . . .
H62 H 0.9724 0.6561 0.3243 0.085 Uiso 1 1 calc R . . . .
C63 C 0.96362(13) 0.5128(3) 0.37027(19) 0.0756(10) Uani 1 1 d . . . . .
H63 H 1.0008 0.5020 0.3808 0.091 Uiso 1 1 calc R . . . .
C64 C 0.92522(13) 0.4364(3) 0.38792(18) 0.0710(9) Uani 1 1 d . . . . .
H64 H 0.9368 0.3733 0.4094 0.085 Uiso 1 1 calc R . . . .
C65 C 0.87003(11) 0.4524(2) 0.37413(15) 0.0561(8) Uani 1 1 d . . . . .
H65 H 0.8446 0.4001 0.3865 0.067 Uiso 1 1 calc R . . . .
C66 C 0.74372(10) 0.5302(2) 0.35420(13) 0.0421(7) Uani 1 1 d . . . . .
C67 C 0.73332(10) 0.4472(2) 0.40976(14) 0.0417(6) Uani 1 1 d . . . . .
C68 C 0.69750(11) 0.3640(2) 0.39565(15) 0.0559(8) Uani 1 1 d . . . . .
H68 H 0.6802 0.3594 0.3498 0.067 Uiso 1 1 calc R . . . .
C69 C 0.68698(13) 0.2876(2) 0.44850(18) 0.0677(9) Uani 1 1 d . . . . .
H69 H 0.6624 0.2329 0.4382 0.081 Uiso 1 1 calc R . . . .
C70 C 0.71272(13) 0.2923(2) 0.51628(16) 0.0625(8) Uani 1 1 d . . . . .
H70 H 0.7060 0.2404 0.5516 0.075 Uiso 1 1 calc R . . . .
C71 C 0.74817(12) 0.3736(2) 0.53147(15) 0.0571(8) Uani 1 1 d . . . . .
H71 H 0.7658 0.3768 0.5772 0.069 Uiso 1 1 calc R . . . .
C72 C 0.75792(11) 0.4511(2) 0.47919(15) 0.0503(7) Uani 1 1 d . . . . .
H72 H 0.7814 0.5070 0.4907 0.060 Uiso 1 1 calc R . . . .
O4 O 0.71651(6) 0.15012(13) 0.28035(9) 0.0454(5) Uani 1 1 d . . . . .
O5 O 0.95206(9) 0.3405(2) 0.20367(13) 0.0913(8) Uani 1 1 d . . . . .
O6 O 0.92909(9) 0.4930(2) 0.15958(14) 0.0892(8) Uani 1 1 d . . . . .
N1 N 0.94789(9) 0.03877(19) 0.34015(13) 0.0549(6) Uani 1 1 d . . . . .
H1 H 0.9789 0.0105 0.3280 0.066 Uiso 1 1 calc R . . . .
N2 N 0.91737(11) 0.4059(3) 0.18414(14) 0.0649(7) Uani 1 1 d . . . . .
C1 C 0.93878(11) 0.0984(2) 0.40271(15) 0.0507(7) Uani 1 1 d . . . . .
C2 C 0.97505(13) 0.1288(3) 0.45815(17) 0.0654(8) Uani 1 1 d . . . . .
H2 H 1.0120 0.1086 0.4574 0.078 Uiso 1 1 calc R . . . .
C3 C 0.95409(15) 0.1901(3) 0.51456(18) 0.0756(10) Uani 1 1 d . . . . .
H3A H 0.9774 0.2126 0.5523 0.091 Uiso 1 1 calc R . . . .
C4 C 0.89836(15) 0.2192(3) 0.51600(17) 0.0725(9) Uani 1 1 d . . . . .
H4 H 0.8853 0.2605 0.5548 0.087 Uiso 1 1 calc R . . . .
C5 C 0.86258(13) 0.1879(2) 0.46110(16) 0.0595(8) Uani 1 1 d . . . . .
H5 H 0.8255 0.2068 0.4629 0.071 Uiso 1 1 calc R . . . .
C6 C 0.88280(11) 0.1275(2) 0.40263(15) 0.0472(7) Uani 1 1 d . . . . .
C7 C 0.85852(10) 0.0849(2) 0.33622(14) 0.0440(7) Uani 1 1 d . . . . .
C8 C 0.89935(10) 0.0315(2) 0.29998(14) 0.0471(7) Uani 1 1 d . . . . .
C9 C 0.89958(10) -0.0289(2) 0.23007(15) 0.0493(7) Uani 1 1 d . . . . .
C10 C 0.92361(12) -0.1286(3) 0.22713(18) 0.0647(8) Uani 1 1 d . . . . .
H10 H 0.9380 -0.1586 0.2700 0.078 Uiso 1 1 calc R . . . .
C11 C 0.92631(15) -0.1837(3) 0.1613(2) 0.0835(11) Uani 1 1 d . . . . .
H11 H 0.9419 -0.2510 0.1604 0.100 Uiso 1 1 calc R . . . .
C12 C 0.90620(14) -0.1401(4) 0.0972(2) 0.0869(12) Uani 1 1 d . . . . .
H12 H 0.9089 -0.1766 0.0528 0.104 Uiso 1 1 calc R . . . .
C13 C 0.88210(13) -0.0424(4) 0.09938(19) 0.0807(11) Uani 1 1 d . . . . .
H13 H 0.8678 -0.0131 0.0562 0.097 Uiso 1 1 calc R . . . .
C14 C 0.87867(11) 0.0136(3) 0.16507(17) 0.0645(9) Uani 1 1 d . . . . .
H14 H 0.8622 0.0802 0.1656 0.077 Uiso 1 1 calc R . . . .
C15 C 0.79916(10) 0.0923(2) 0.31921(14) 0.0428(6) Uani 1 1 d . . . . .
C16 C 0.75640(10) 0.0298(2) 0.35398(13) 0.0427(7) Uani 1 1 d . . . . .
C17 C 0.76644(10) -0.0529(2) 0.40972(14) 0.0423(6) Uani 1 1 d . . . . .
C18 C 0.80240(11) -0.1360(2) 0.39541(15) 0.0541(7) Uani 1 1 d . . . . .
H18 H 0.8196 -0.1404 0.3496 0.065 Uiso 1 1 calc R . . . .
C19 C 0.81288(13) -0.2122(2) 0.44825(17) 0.0668(9) Uani 1 1 d . . . . .
H19 H 0.8373 -0.2671 0.4380 0.080 Uiso 1 1 calc R . . . .
C20 C 0.78725(13) -0.2074(2) 0.51625(17) 0.0623(8) Uani 1 1 d . . . . .
H20 H 0.7941 -0.2594 0.5515 0.075 Uiso 1 1 calc R . . . .
C21 C 0.75180(12) -0.1263(2) 0.53164(15) 0.0565(8) Uani 1 1 d . . . . .
H21 H 0.7343 -0.1232 0.5773 0.068 Uiso 1 1 calc R . . . .
C22 C 0.74193(11) -0.0488(2) 0.47933(14) 0.0492(7) Uani 1 1 d . . . . .
H22 H 0.7185 0.0071 0.4908 0.059 Uiso 1 1 calc R . . . .
C23 C 0.70697(10) 0.0679(2) 0.32865(14) 0.0423(6) Uani 1 1 d . . . . .
C24 C 0.64835(10) 0.0462(2) 0.34169(14) 0.0441(7) Uani 1 1 d . . . . .
C25 C 0.63009(11) -0.0475(2) 0.37426(15) 0.0549(8) Uani 1 1 d . . . . .
H25 H 0.6555 -0.0998 0.3869 0.066 Uiso 1 1 calc R . . . .
C26 C 0.57465(13) -0.0631(3) 0.38785(17) 0.0699(9) Uani 1 1 d . . . . .
H26 H 0.5630 -0.1262 0.4093 0.084 Uiso 1 1 calc R . . . .
C27 C 0.53635(13) 0.0133(3) 0.37010(19) 0.0751(10) Uani 1 1 d . . . . .
H27 H 0.4992 0.0028 0.3806 0.090 Uiso 1 1 calc R . . . .
C28 C 0.55346(12) 0.1045(3) 0.33700(19) 0.0704(9) Uani 1 1 d . . . . .
H28 H 0.5277 0.1559 0.3239 0.085 Uiso 1 1 calc R . . . .
C29 C 0.60884(11) 0.1210(2) 0.32286(16) 0.0577(8) Uani 1 1 d . . . . .
H29 H 0.6199 0.1836 0.3002 0.069 Uiso 1 1 calc R . . . .
C30 C 0.77249(10) 0.1654(2) 0.27644(14) 0.0436(7) Uani 1 1 d . . . . .
C31 C 0.78946(10) 0.2574(2) 0.23321(13) 0.0415(6) Uani 1 1 d . . . . .
C32 C 0.75017(11) 0.3220(2) 0.19927(15) 0.0504(7) Uani 1 1 d . . . . .
H32 H 0.7129 0.3044 0.2028 0.061 Uiso 1 1 calc R . . . .
C33 C 0.76543(12) 0.4109(2) 0.16077(16) 0.0599(8) Uani 1 1 d . . . . .
H33 H 0.7385 0.4522 0.1381 0.072 Uiso 1 1 calc R . . . .
C34 C 0.82025(12) 0.4398(2) 0.15532(16) 0.0580(8) Uani 1 1 d . . . . .
H34 H 0.8307 0.5003 0.1296 0.070 Uiso 1 1 calc R . . . .
C35 C 0.85866(10) 0.3766(2) 0.18899(15) 0.0485(7) Uani 1 1 d . . . . .
C36 C 0.84494(10) 0.2864(2) 0.22739(14) 0.0485(7) Uani 1 1 d . . . . .
H36 H 0.8723 0.2452 0.2493 0.058 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C52 1.374(3) . ?
O1 C59 1.378(3) . ?
O2 N4 1.231(3) . ?
O3 N4 1.218(3) . ?
N3 H3 0.8600 . ?
N3 C37 1.381(3) . ?
N3 C44 1.386(3) . ?
N4 C57 1.473(3) . ?
C37 C38 1.386(4) . ?
C37 C42 1.399(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.402(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.391(4) . ?
C42 C43 1.444(4) . ?
C43 C44 1.367(3) . ?
C43 C51 1.475(3) . ?
C44 C45 1.474(4) . ?
C45 C46 1.390(4) . ?
C45 C50 1.386(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.381(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.366(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.368(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.384(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.362(3) . ?
C51 C66 1.450(3) . ?
C52 C53 1.457(3) . ?
C53 C54 1.397(3) . ?
C53 C58 1.396(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.371(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.381(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.369(4) . ?
C57 C58 1.375(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.461(3) . ?
C59 C66 1.370(3) . ?
C60 C61 1.388(4) . ?
C60 C65 1.393(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.381(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.370(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.377(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.373(4) . ?
C65 H65 0.9300 . ?
C66 C67 1.474(3) . ?
C67 C68 1.386(4) . ?
C67 C72 1.389(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.382(4) . ?
C69 H69 0.9300 . ?
C69 C70 1.375(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.366(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.381(4) . ?
C72 H72 0.9300 . ?
O4 C23 1.377(3) . ?
O4 C30 1.371(3) . ?
O5 N2 1.229(3) . ?
O6 N2 1.219(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.377(3) . ?
N1 C8 1.383(3) . ?
N2 C35 1.471(3) . ?
C1 C2 1.385(4) . ?
C1 C6 1.404(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.398(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(4) . ?
C6 C7 1.440(4) . ?
C7 C8 1.365(3) . ?
C7 C15 1.472(3) . ?
C8 C9 1.476(4) . ?
C9 C10 1.388(4) . ?
C9 C14 1.387(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.447(3) . ?
C15 C30 1.366(3) . ?
C16 C17 1.471(3) . ?
C16 C23 1.368(3) . ?
C17 C18 1.389(4) . ?
C17 C22 1.394(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.465(3) . ?
C24 C25 1.394(4) . ?
C24 C29 1.387(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.363(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.461(3) . ?
C31 C32 1.394(3) . ?
C31 C36 1.396(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.368(4) . ?
C35 C36 1.375(4) . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C52 O1 C59 107.90(18) . . ?
C37 N3 H3 125.3 . . ?
C37 N3 C44 109.3(2) . . ?
C44 N3 H3 125.3 . . ?
O2 N4 C57 118.1(3) . . ?
O3 N4 O2 123.6(3) . . ?
O3 N4 C57 118.3(3) . . ?
N3 C37 C38 130.1(3) . . ?
N3 C37 C42 107.2(2) . . ?
C38 C37 C42 122.7(3) . . ?
C37 C38 H38 121.4 . . ?
C39 C38 C37 117.2(3) . . ?
C39 C38 H38 121.4 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.1(3) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(3) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 118.5(3) . . ?
C42 C41 H41 120.7 . . ?
C37 C42 C43 107.6(2) . . ?
C41 C42 C37 119.2(3) . . ?
C41 C42 C43 133.2(3) . . ?
C42 C43 C51 123.7(2) . . ?
C44 C43 C42 106.6(2) . . ?
C44 C43 C51 129.4(2) . . ?
N3 C44 C45 118.7(2) . . ?
C43 C44 N3 109.2(2) . . ?
C43 C44 C45 132.0(2) . . ?
C46 C45 C44 120.0(3) . . ?
C50 C45 C44 121.7(3) . . ?
C50 C45 C46 118.2(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 119.9(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.3(4) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 H50 119.7 . . ?
C49 C50 C45 120.6(3) . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C43 128.8(2) . . ?
C52 C51 C66 106.1(2) . . ?
C66 C51 C43 124.6(2) . . ?
O1 C52 C53 114.5(2) . . ?
C51 C52 O1 110.1(2) . . ?
C51 C52 C53 135.2(2) . . ?
C54 C53 C52 120.8(2) . . ?
C58 C53 C52 121.1(2) . . ?
C58 C53 C54 118.1(2) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.1(2) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.0(3) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 121.2 . . ?
C57 C56 C55 117.6(3) . . ?
C57 C56 H56 121.2 . . ?
C56 C57 N4 118.6(3) . . ?
C56 C57 C58 123.3(2) . . ?
C58 C57 N4 118.2(3) . . ?
C53 C58 H58 120.5 . . ?
C57 C58 C53 119.0(2) . . ?
C57 C58 H58 120.5 . . ?
O1 C59 C60 114.1(2) . . ?
C66 C59 O1 109.0(2) . . ?
C66 C59 C60 136.9(2) . . ?
C61 C60 C59 120.0(2) . . ?
C61 C60 C65 117.8(2) . . ?
C65 C60 C59 122.3(2) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.3(3) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.1(3) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.3 . . ?
C62 C63 C64 119.5(3) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.8(3) . . ?
C65 C64 H64 119.6 . . ?
C60 C65 H65 119.7 . . ?
C64 C65 C60 120.6(3) . . ?
C64 C65 H65 119.7 . . ?
C51 C66 C67 124.3(2) . . ?
C59 C66 C51 106.9(2) . . ?
C59 C66 C67 128.8(2) . . ?
C68 C67 C66 121.4(2) . . ?
C68 C67 C72 117.4(2) . . ?
C72 C67 C66 121.1(2) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 C67 121.2(3) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(3) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.7(3) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(3) . . ?
C72 C71 H71 119.9 . . ?
C67 C72 H72 119.3 . . ?
C71 C72 C67 121.3(3) . . ?
C71 C72 H72 119.3 . . ?
C30 O4 C23 107.83(18) . . ?
C1 N1 H1 125.3 . . ?
C1 N1 C8 109.3(2) . . ?
C8 N1 H1 125.3 . . ?
O5 N2 C35 118.2(3) . . ?
O6 N2 O5 123.5(3) . . ?
O6 N2 C35 118.3(3) . . ?
N1 C1 C2 130.1(3) . . ?
N1 C1 C6 107.4(2) . . ?
C2 C1 C6 122.6(3) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3A 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.9(3) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 107.2(2) . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 133.9(3) . . ?
C6 C7 C15 123.2(2) . . ?
C8 C7 C6 106.9(2) . . ?
C8 C7 C15 129.7(2) . . ?
N1 C8 C9 118.7(2) . . ?
C7 C8 N1 109.3(2) . . ?
C7 C8 C9 132.1(2) . . ?
C10 C9 C8 120.2(3) . . ?
C14 C9 C8 121.6(3) . . ?
C14 C9 C10 118.1(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C7 125.0(2) . . ?
C30 C15 C7 128.4(2) . . ?
C30 C15 C16 106.1(2) . . ?
C15 C16 C17 124.6(2) . . ?
C23 C16 C15 106.8(2) . . ?
C23 C16 C17 128.5(2) . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 C22 117.7(2) . . ?
C22 C17 C16 121.5(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.3(3) . . ?
C21 C22 H22 119.4 . . ?
O4 C23 C24 114.0(2) . . ?
C16 C23 O4 109.3(2) . . ?
C16 C23 C24 136.6(2) . . ?
C25 C24 C23 122.3(2) . . ?
C29 C24 C23 120.0(2) . . ?
C29 C24 C25 117.6(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.4(3) . . ?
C28 C29 H29 119.3 . . ?
O4 C30 C31 114.8(2) . . ?
C15 C30 O4 110.0(2) . . ?
C15 C30 C31 135.1(2) . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 C36 118.0(2) . . ?
C36 C31 C30 121.4(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(2) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 121.1 . . ?
C35 C34 C33 117.8(3) . . ?
C35 C34 H34 121.1 . . ?
C34 C35 N2 118.8(3) . . ?
C34 C35 C36 122.9(2) . . ?
C36 C35 N2 118.2(3) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 C31 119.3(2) . . ?
C35 C36 H36 120.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
