# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_blc_auto
_database_code_depnum_ccdc_archive 'CCDC 2414467'
loop_
_audit_author_name
_audit_author_address
'Sumit Kumar Panja'
;Tarsadia Institute of Chemical Science, Uka Tarsadia University
India
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;
_audit_creation_date             2025-07-25
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C45 H28 N4 O), 2(H2 O), O'
_chemical_formula_sum            'C90 H62 N8 O5'
_chemical_formula_weight         1335.47
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   17.13531(10)
_cell_length_b                   20.91655(11)
_cell_length_c                   20.35341(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.4016(6)
_cell_angle_gamma                90
_cell_volume                     7175.02(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    55730
_cell_measurement_temperature    298
_cell_measurement_theta_max      68.0400
_cell_measurement_theta_min      2.0630
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            112520
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.111
_diffrn_reflns_theta_min         3.108
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00   4.00   0.50    0.57    --  -40.83 105.00 142.00  164
  2  ω     18.00  79.00   0.50    0.57    --   40.83-105.00  42.00  122
  3  ω   -152.00 -83.00   0.50    2.27    --  -82.50-105.00  42.00  138
  4  ω    -82.00 -12.00   0.50    2.27    --  -82.50 105.00 142.00  140
  5  ω     26.00 108.00   0.50    2.27    --   96.04-105.00  42.00  164
  6  ω    104.00 166.00   0.50    2.27    --   96.04 105.00 142.00  124
  7  ω    -61.00  26.00   0.50    0.57    --  -40.83  54.00  30.00  174
  8  ω   -109.00 -14.00   0.50    0.57    --  -40.83 -77.00  60.00  190
  9  ω   -112.00 -22.00   0.50    0.57    --  -40.83 -21.00 -60.00  180
 10  ω    -27.00  64.00   0.50    0.57    --   40.83 -65.00  90.00  182
 11  ω    -35.00  24.00   0.50    0.57    --   40.83 -11.00-120.00  118
 12  ω    -35.00  24.00   0.50    0.57    --   40.83 -11.00  30.00  118
 13  ω    -35.00  24.00   0.50    0.57    --   40.83 -11.00 -30.00  118
 14  ω    -35.00  24.00   0.50    0.57    --   40.83 -11.00 -60.00  118
 15  ω   -150.00 -58.00   0.50    2.27    --  -82.50 -68.00  90.00  184
 16  ω    -47.00 -15.00   0.50    2.27    --  -82.50  42.00-180.00   64
 17  ω    -47.00 -15.00   0.50    2.27    --  -82.50  42.00  60.00   64
 18  ω     28.00  68.00   0.50    2.27    --   96.04 -59.00 120.00   80
 19  ω     29.00  57.00   0.50    2.27    --   96.04 -50.00 150.00   56
 20  ω     28.00  83.00   0.50    2.27    --   96.04 -68.00  90.00  110
 21  ω     79.00 162.00   0.50    2.27    --   96.04  42.00 -90.00  166
 22  ω    105.00 170.00   0.50    2.27    --   96.04  96.00-150.00  130
 23  ω     82.00 164.00   0.50    2.27    --   96.04  33.00 150.00  164
 24  ω     27.00 105.00   0.50    2.27    --   96.04 -77.00  30.00  156
 25  ω     28.00  68.00   0.50    2.27    --   96.04 -59.00 -30.00   80
 26  ω     29.00  57.00   0.50    2.27    --   96.04 -50.00 -30.00   56
 27  ω     32.00 110.00   0.50    2.27    --   96.04-117.00 120.00  156
 28  ω     29.00  57.00   0.50    2.27    --   96.04 -50.00  90.00   56
 29  ω     81.00 164.00   0.50    2.27    --   96.04 145.00  90.00  166
 30  ω     99.00 160.00   0.50    2.27    --   96.04 117.00   0.00  122
 31  ω     28.00  68.00   0.50    2.27    --   96.04 -59.00-120.00   80
 32  ω     44.00 127.00   0.50    2.27    --   96.04-145.00-120.00  166
 33  ω     99.00 160.00   0.50    2.27    --   96.04 117.00  30.00  122
 34  ω     99.00 160.00   0.50    2.27    --   96.04 117.00 -30.00  122
 35  ω     28.00  83.00   0.50    2.27    --   96.04 -68.00  60.00  110
 36  ω     28.00  68.00   0.50    2.27    --   96.04 -59.00 -60.00   80
 37  ω   -109.00 -14.00   0.50    0.57    --  -40.83 -77.00  30.00  190
 38  ω   -108.00 -17.00   0.50    0.57    --  -40.83 -65.00 -30.00  182
 39  ω   -109.00 -14.00   0.50    0.57    --  -40.83 -77.00 -60.00  190
 40  ω   -109.00 -14.00   0.50    0.57    --  -40.83 -77.00-120.00  190
 41  ω   -108.00 -17.00   0.50    0.57    --  -40.83 -65.00 120.00  182
 42  ω   -109.00 -14.00   0.50    0.57    --  -40.83 -77.00 120.00  190
 43  ω   -109.00 -14.00   0.50    0.57    --  -40.83 -77.00 -90.00  190
 44  ω    -78.00   4.00   0.50    0.57    --  -40.83 104.00 -90.00  164
 45  ω   -109.00 -14.00   0.50    0.57    --  -40.83 -77.00-150.00  190
 46  ω   -109.00 -14.00   0.50    0.57    --  -40.83 -77.00-180.00  190
 47  ω   -109.00 -14.00   0.50    0.57    --  -40.83 -77.00  90.00  190
 48  ω     18.00 109.00   0.50    0.57    --   40.83  65.00-150.00  182
 49  ω   -151.00 -55.00   0.50    2.27    --  -82.50 -77.00 150.00  192
 50  ω     77.00 163.00   0.50    2.27    --   96.04  50.00  90.00  172
 51  ω     82.00 164.00   0.50    2.27    --   96.04  33.00 -30.00  164
 52  ω     79.00 162.00   0.50    2.27    --   96.04  42.00-150.00  166
 53  ω     74.00 163.00   0.50    2.27    --   96.04  59.00  60.00  178
 54  ω     69.00 165.00   0.50    2.27    --   96.04  77.00 -90.00  192
 55  ω     44.00 127.00   0.50    2.27    --   96.04-145.00   0.00  166
 56  ω     74.00 163.00   0.50    2.27    --   96.04  59.00-120.00  178
 57  ω     77.00 163.00   0.50    2.27    --   96.04  50.00-180.00  172
 58  ω     77.00 163.00   0.50    2.27    --   96.04  50.00   0.00  172
 59  ω     74.00 163.00   0.50    2.27    --   96.04  59.00  30.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0911719000
_diffrn_orient_matrix_UB_12      0.0025596000
_diffrn_orient_matrix_UB_13      -0.0091036000
_diffrn_orient_matrix_UB_21      -0.0015401000
_diffrn_orient_matrix_UB_22      -0.0710028000
_diffrn_orient_matrix_UB_23      0.0198074000
_diffrn_orient_matrix_UB_31      0.0063902000
_diffrn_orient_matrix_UB_32      0.0193682000
_diffrn_orient_matrix_UB_33      0.0738167000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10687
_reflns_number_total             13054
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         13054
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+1.1528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1528
_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 O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2
 0.82 with sigma of 0.02
3.a Free rotating group:
 O4(H4A,H4B), O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 N8(H8), N1(H1A), C59(H59), C61(H61), C14(H14), C83(H83), C18(H18), C74(H74),
 C44(H44), C80(H80), C56(H56), C86(H86), C29(H29), C77(H77), C89(H89), C47(H47),
  C68(H68), C35(H35), C75(H75), C76(H76), C50(H50), C53(H53), C82(H82),
 C48(H48), C69(H69), C70(H70), C54(H54), C8(H8A), C28(H28), C71(H71), C81(H81),
 C55(H55), C43(H43), C2(H2A), C26(H26), C38(H38), C11(H11), C23(H23), C20(H20),
 C87(H87), C88(H88), C41(H41), C36(H36), C9(H9), C42(H42), C5(H5), C37(H37),
 C27(H27), C21(H21), C10(H10), C49(H49), C4(H4), C3(H3), C22(H22)
3.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.29168(8) 0.36014(5) 0.26493(6) 0.0597(3) Uani 1 1 d D . . . .
O1 O 0.65990(8) 0.26415(5) 0.22785(6) 0.0645(3) Uani 1 1 d . . . . .
H1 H 0.655165 0.240086 0.195574 0.097 Uiso 1 1 calc R U . . .
N8 N 0.30799(7) 0.39120(6) 0.47137(6) 0.0497(3) Uani 1 1 d . . . . .
H8 H 0.305179 0.426452 0.492557 0.060 Uiso 1 1 calc R U . . .
N5 N 0.27047(7) 0.45315(6) 0.17100(6) 0.0505(3) Uani 1 1 d . . . . .
N2 N 0.64091(8) 0.23128(6) 0.10464(7) 0.0555(3) Uani 1 1 d . . . . .
N7 N 0.30897(7) 0.32342(5) 0.38737(6) 0.0493(3) Uani 1 1 d . . . . .
N1 N 0.64390(7) 0.30119(6) 0.02285(6) 0.0528(3) Uani 1 1 d . . . . .
H1A H 0.647350 0.336937 0.002692 0.063 Uiso 1 1 calc R U . . .
N3 N 0.69459(8) 0.35269(6) 0.32589(6) 0.0568(3) Uani 1 1 d . . . . .
N6 N 0.25842(8) 0.61158(5) 0.34303(7) 0.0535(3) Uani 1 1 d . . . . .
C64 C 0.30161(8) 0.38415(6) 0.40412(7) 0.0466(3) Uani 1 1 d . . . . .
N4 N 0.72482(9) 0.51340(6) 0.16075(8) 0.0634(4) Uani 1 1 d . . . . .
C59 C 0.26441(9) 0.53147(7) 0.25838(8) 0.0524(3) Uani 1 1 d . . . . .
H59 H 0.257169 0.563685 0.226361 0.063 Uiso 1 1 calc R U . . .
C63 C 0.28444(9) 0.41984(6) 0.28694(7) 0.0465(3) Uani 1 1 d . . . . .
C61 C 0.27874(9) 0.49899(7) 0.37280(7) 0.0493(3) Uani 1 1 d . . . . .
H61 H 0.280604 0.509454 0.417462 0.059 Uiso 1 1 calc R U . . .
C58 C 0.27309(9) 0.46872(7) 0.23927(7) 0.0478(3) Uani 1 1 d . . . . .
C65 C 0.32044(8) 0.28992(7) 0.44663(7) 0.0479(3) Uani 1 1 d . . . . .
C62 C 0.28838(9) 0.43544(6) 0.35479(7) 0.0466(3) Uani 1 1 d . . . . .
C78 C 0.33264(9) 0.22279(7) 0.45634(8) 0.0524(4) Uani 1 1 d . . . . .
C72 C 0.34279(9) 0.24396(8) 0.57842(8) 0.0550(4) Uani 1 1 d . . . . .
C14 C 0.68625(9) 0.40458(7) 0.12606(8) 0.0540(4) Uani 1 1 d . . . . .
H14 H 0.684781 0.416427 0.081807 0.065 Uiso 1 1 calc R U . . .
C16 C 0.67224(9) 0.32382(7) 0.20838(8) 0.0517(3) Uani 1 1 d . . . . .
C73 C 0.34364(9) 0.19996(7) 0.52279(8) 0.0550(4) Uani 1 1 d . . . . .
C46 C 0.33483(9) 0.43427(7) 0.14323(8) 0.0518(3) Uani 1 1 d . . . . .
C85 C 0.20350(10) 0.71054(7) 0.34177(7) 0.0532(4) Uani 1 1 d . . . . .
C32 C 0.63059(9) 0.24180(7) -0.00669(8) 0.0531(4) Uani 1 1 d . . . . .
C45 C 0.62145(9) 0.22285(8) -0.07496(8) 0.0578(4) Uani 1 1 d . . . . .
C33 C 0.62914(9) 0.19944(7) 0.04461(8) 0.0542(4) Uani 1 1 d . . . . .
C66 C 0.31980(8) 0.33109(7) 0.49899(7) 0.0483(3) Uani 1 1 d . . . . .
C31 C 0.65053(9) 0.29246(7) 0.08990(8) 0.0512(3) Uani 1 1 d . . . . .
C67 C 0.33037(9) 0.31063(7) 0.56704(8) 0.0526(3) Uani 1 1 d . . . . .
C15 C 0.66868(9) 0.34154(7) 0.14110(8) 0.0503(3) Uani 1 1 d . . . . .
C79 C 0.32018(9) 0.65563(7) 0.35202(7) 0.0504(3) Uani 1 1 d . . . . .
C34 C 0.62015(10) 0.13214(8) 0.03331(9) 0.0610(4) Uani 1 1 d . . . . .
C57 C 0.20157(9) 0.44339(6) 0.12433(7) 0.0499(3) Uani 1 1 d . . . . .
C30 C 0.76490(9) 0.34684(7) 0.37238(8) 0.0540(4) Uani 1 1 d . . . . .
C84 C 0.28863(10) 0.71737(7) 0.35252(7) 0.0517(3) Uani 1 1 d . . . . .
C17 C 0.69031(9) 0.37032(7) 0.25839(8) 0.0540(4) Uani 1 1 d . . . . .
C90 C 0.18691(9) 0.64487(7) 0.33590(8) 0.0524(3) Uani 1 1 d . . . . .
C12 C 0.67121(11) 0.56356(7) 0.14931(9) 0.0613(4) Uani 1 1 d . . . . .
C40 C 0.61114(9) 0.15635(9) -0.08808(9) 0.0620(4) Uani 1 1 d . . . . .
C39 C 0.61137(10) 0.11081(8) -0.03378(10) 0.0642(4) Uani 1 1 d . . . . .
C60 C 0.26645(9) 0.54648(7) 0.32477(8) 0.0502(3) Uani 1 1 d . . . . .
C13 C 0.70575(9) 0.44943(7) 0.17608(8) 0.0562(4) Uani 1 1 d . . . . .
C52 C 0.22233(11) 0.42069(7) 0.06494(8) 0.0569(4) Uani 1 1 d . . . . .
C83 C 0.34071(12) 0.76930(8) 0.36364(9) 0.0652(4) Uani 1 1 d . . . . .
H83 H 0.321276 0.810765 0.364341 0.078 Uiso 1 1 calc R U . . .
C18 C 0.70667(10) 0.43249(8) 0.24193(9) 0.0593(4) Uani 1 1 d . . . . .
H18 H 0.718370 0.463115 0.275385 0.071 Uiso 1 1 calc R U . . .
C51 C 0.30762(11) 0.41485(7) 0.07702(8) 0.0584(4) Uani 1 1 d . . . . .
C6 C 0.79507(13) 0.60559(9) 0.16112(8) 0.0690(5) Uani 1 1 d . . . . .
C7 C 0.71252(12) 0.62131(8) 0.14849(8) 0.0649(4) Uani 1 1 d . . . . .
C74 C 0.35556(11) 0.13336(8) 0.53207(10) 0.0690(5) Uani 1 1 d . . . . .
H74 H 0.362156 0.116556 0.575017 0.083 Uiso 1 1 calc R U . . .
C44 C 0.62299(11) 0.26608(10) -0.12756(9) 0.0692(5) Uani 1 1 d . . . . .
H44 H 0.630777 0.309434 -0.118524 0.083 Uiso 1 1 calc R U . . .
C1 C 0.80113(11) 0.53849(9) 0.16937(9) 0.0670(4) Uani 1 1 d . . . . .
C80 C 0.40095(10) 0.64448(8) 0.36058(9) 0.0652(4) Uani 1 1 d . . . . .
H80 H 0.421139 0.603350 0.358998 0.078 Uiso 1 1 calc R U . . .
C56 C 0.12326(10) 0.45210(8) 0.13139(9) 0.0621(4) Uani 1 1 d . . . . .
H56 H 0.110242 0.466929 0.171124 0.075 Uiso 1 1 calc R U . . .
C86 C 0.14038(12) 0.75348(9) 0.33882(10) 0.0707(5) Uani 1 1 d . . . . .
H86 H 0.149779 0.797250 0.342214 0.085 Uiso 1 1 calc R U . . .
C25 C 0.74708(10) 0.32198(8) 0.43180(8) 0.0621(4) Uani 1 1 d . . . . .
C29 C 0.84189(11) 0.35904(9) 0.36471(10) 0.0686(5) Uani 1 1 d . . . . .
H29 H 0.853223 0.375229 0.324922 0.082 Uiso 1 1 calc R U . . .
C77 C 0.33463(11) 0.18073(8) 0.40298(10) 0.0649(4) Uani 1 1 d . . . . .
H77 H 0.326713 0.196299 0.359482 0.078 Uiso 1 1 calc R U . . .
C89 C 0.11035(11) 0.62133(9) 0.32734(10) 0.0710(5) Uani 1 1 d . . . . .
H89 H 0.100210 0.577687 0.323342 0.085 Uiso 1 1 calc R U . . .
C24 C 0.66259(11) 0.31118(9) 0.42061(8) 0.0675(5) Uani 1 1 d . . . . .
C47 C 0.41427(11) 0.43269(8) 0.17223(10) 0.0661(4) Uani 1 1 d . . . . .
H47 H 0.431343 0.445951 0.216088 0.079 Uiso 1 1 calc R U . . .
C19 C 0.63251(10) 0.32972(9) 0.35477(8) 0.0614(4) Uani 1 1 d . . . . .
C68 C 0.32944(11) 0.35233(9) 0.62039(8) 0.0660(4) Uani 1 1 d . . . . .
H68 H 0.320748 0.395751 0.612351 0.079 Uiso 1 1 calc R U . . .
C35 C 0.62141(13) 0.08841(9) 0.08556(11) 0.0775(5) Uani 1 1 d . . . . .
H35 H 0.627480 0.102930 0.129375 0.093 Uiso 1 1 calc R U . . .
C75 C 0.35762(13) 0.09314(9) 0.47950(11) 0.0791(6) Uani 1 1 d . . . . .
H75 H 0.365397 0.049573 0.487158 0.095 Uiso 1 1 calc R U . . .
C76 C 0.34819(13) 0.11670(9) 0.41467(11) 0.0790(6) Uani 1 1 d . . . . .
H76 H 0.351075 0.089159 0.379321 0.095 Uiso 1 1 calc R U . . .
C50 C 0.36335(15) 0.39360(11) 0.03941(10) 0.0828(6) Uani 1 1 d . . . . .
H50 H 0.347180 0.380990 -0.004772 0.099 Uiso 1 1 calc R U . . .
C53 C 0.16175(14) 0.40664(10) 0.01101(9) 0.0755(5) Uani 1 1 d . . . . .
H53 H 0.173868 0.391623 -0.028969 0.091 Uiso 1 1 calc R U . . .
C82 C 0.42062(12) 0.75827(9) 0.37346(10) 0.0733(5) Uani 1 1 d . . . . .
H82 H 0.455540 0.792590 0.381560 0.088 Uiso 1 1 calc R U . . .
C48 C 0.46719(13) 0.41082(10) 0.13395(12) 0.0827(6) Uani 1 1 d . . . . .
H48 H 0.520908 0.408890 0.152370 0.099 Uiso 1 1 calc R U . . .
C69 C 0.34128(14) 0.32960(11) 0.68466(10) 0.0809(6) Uani 1 1 d . . . . .
H69 H 0.340693 0.357553 0.720104 0.097 Uiso 1 1 calc R U . . .
C70 C 0.35413(13) 0.26486(11) 0.69666(10) 0.0813(6) Uani 1 1 d . . . . .
H70 H 0.362442 0.249644 0.740299 0.098 Uiso 1 1 calc R U . . .
C54 C 0.08466(14) 0.41524(11) 0.01780(11) 0.0850(6) Uani 1 1 d . . . . .
H54 H 0.044262 0.405777 -0.017909 0.102 Uiso 1 1 calc R U . . .
C8 C 0.66827(17) 0.67816(8) 0.13640(10) 0.0847(7) Uani 1 1 d . . . . .
H8A H 0.694074 0.717123 0.135005 0.102 Uiso 1 1 calc R U . . .
C28 C 0.90134(12) 0.34628(11) 0.41839(13) 0.0872(6) Uani 1 1 d . . . . .
H28 H 0.953780 0.353857 0.414447 0.105 Uiso 1 1 calc R U . . .
C71 C 0.35473(11) 0.22326(9) 0.64520(9) 0.0700(5) Uani 1 1 d . . . . .
H71 H 0.363254 0.180027 0.654512 0.084 Uiso 1 1 calc R U . . .
C81 C 0.45038(12) 0.69712(10) 0.37158(10) 0.0741(5) Uani 1 1 d . . . . .
H81 H 0.505013 0.691182 0.377856 0.089 Uiso 1 1 calc R U . . .
C55 C 0.06543(12) 0.43777(10) 0.07676(11) 0.0780(5) Uani 1 1 d . . . . .
H55 H 0.012339 0.443401 0.079711 0.094 Uiso 1 1 calc R U . . .
C43 C 0.61301(14) 0.24444(12) -0.19244(11) 0.0875(6) Uani 1 1 d . . . . .
H43 H 0.613765 0.273106 -0.227244 0.105 Uiso 1 1 calc R U . . .
C2 C 0.87259(13) 0.50723(13) 0.18243(13) 0.0960(7) Uani 1 1 d . . . . .
H2A H 0.875570 0.463179 0.188546 0.115 Uiso 1 1 calc R U . . .
C26 C 0.80872(14) 0.31003(11) 0.48523(10) 0.0841(6) Uani 1 1 d . . . . .
H26 H 0.798221 0.293805 0.525278 0.101 Uiso 1 1 calc R U . . .
C38 C 0.60433(13) 0.04451(10) -0.04450(12) 0.0847(6) Uani 1 1 d . . . . .
H38 H 0.598755 0.028773 -0.087835 0.102 Uiso 1 1 calc R U . . .
C11 C 0.58998(13) 0.56191(9) 0.13953(12) 0.0823(6) Uani 1 1 d . . . . .
H11 H 0.562826 0.523507 0.140355 0.099 Uiso 1 1 calc R U . . .
C23 C 0.61088(15) 0.28566(14) 0.45912(11) 0.1009(8) Uani 1 1 d . . . . .
H23 H 0.629540 0.273090 0.502971 0.121 Uiso 1 1 calc R U . . .
C20 C 0.55291(11) 0.32334(12) 0.32696(11) 0.0815(6) Uani 1 1 d . . . . .
H20 H 0.533445 0.336223 0.283351 0.098 Uiso 1 1 calc R U . . .
C87 C 0.06495(13) 0.73031(11) 0.33090(12) 0.0862(6) Uani 1 1 d . . . . .
H87 H 0.022907 0.758696 0.329454 0.103 Uiso 1 1 calc R U . . .
C88 C 0.04952(12) 0.66503(12) 0.32493(12) 0.0868(6) Uani 1 1 d . . . . .
H88 H -0.002616 0.650626 0.319236 0.104 Uiso 1 1 calc R U . . .
C41 C 0.60067(12) 0.13712(11) -0.15524(11) 0.0802(6) Uani 1 1 d . . . . .
H41 H 0.592715 0.094034 -0.165592 0.096 Uiso 1 1 calc R U . . .
C36 C 0.61372(17) 0.02429(10) 0.07231(14) 0.0998(7) Uani 1 1 d . . . . .
H36 H 0.614041 -0.004606 0.107083 0.120 Uiso 1 1 calc R U . . .
C9 C 0.58826(18) 0.67596(11) 0.12684(14) 0.1011(8) Uani 1 1 d . . . . .
H9 H 0.559061 0.713551 0.119120 0.121 Uiso 1 1 calc R U . . .
C42 C 0.60183(15) 0.17979(12) -0.20563(11) 0.0905(6) Uani 1 1 d . . . . .
H42 H 0.595019 0.165304 -0.249494 0.109 Uiso 1 1 calc R U . . .
C5 C 0.86442(16) 0.64156(12) 0.16549(11) 0.0913(7) Uani 1 1 d . . . . .
H5 H 0.862093 0.685771 0.160666 0.110 Uiso 1 1 calc R U . . .
C37 C 0.60548(17) 0.00250(11) 0.00734(15) 0.1044(8) Uani 1 1 d . . . . .
H37 H 0.600670 -0.041122 -0.001307 0.125 Uiso 1 1 calc R U . . .
C27 C 0.88529(14) 0.32269(12) 0.47755(13) 0.0947(7) Uani 1 1 d . . . . .
H27 H 0.926853 0.315173 0.512919 0.114 Uiso 1 1 calc R U . . .
C21 C 0.50375(13) 0.29722(16) 0.36629(13) 0.1085(9) Uani 1 1 d . . . . .
H21 H 0.450258 0.291498 0.348601 0.130 Uiso 1 1 calc R U . . .
C10 C 0.55002(16) 0.61903(11) 0.12843(14) 0.1016(8) Uani 1 1 d . . . . .
H10 H 0.494880 0.618777 0.121777 0.122 Uiso 1 1 calc R U . . .
C49 C 0.44170(15) 0.39157(13) 0.06826(13) 0.0960(7) Uani 1 1 d . . . . .
H49 H 0.478704 0.377029 0.043465 0.115 Uiso 1 1 calc R U . . .
C4 C 0.93485(18) 0.61098(16) 0.17684(15) 0.1149(10) Uani 1 1 d . . . . .
H4 H 0.981074 0.634718 0.178576 0.138 Uiso 1 1 calc R U . . .
C3 C 0.94074(16) 0.54476(18) 0.18610(16) 0.1214(10) Uani 1 1 d . . . . .
H3 H 0.990475 0.525522 0.194776 0.146 Uiso 1 1 calc R U . . .
C22 C 0.53235(16) 0.27927(17) 0.43179(14) 0.1228(11) Uani 1 1 d . . . . .
H22 H 0.497536 0.262601 0.457533 0.147 Uiso 1 1 calc R U . . .
O4 O 0.65916(14) 0.42351(10) -0.04805(11) 0.1255(7) Uani 1 1 d G . . . .
H4A H 0.616924 0.435709 -0.035390 0.188 Uiso 1 1 d G U . . .
H4B H 0.656215 0.439651 -0.086748 0.188 Uiso 1 1 d G U . . .
O3 O 0.31391(19) 0.51072(9) 0.54750(12) 0.1360(8) Uani 1 1 d G . . . .
H3A H 0.354418 0.534886 0.552193 0.204 Uiso 1 1 d G U . . .
H3B H 0.274725 0.536298 0.542214 0.204 Uiso 1 1 d G U . . .
O5 O 0.4698(4) 0.5550(3) 0.5379(5) 0.437(5) Uani 1 1 d . . . . .
H2 H 0.2966(14) 0.3337(10) 0.2992(10) 0.098(7) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C63 1.3398(16) . ?
O2 H2 0.882(16) . ?
O1 H1 0.8200 . ?
O1 C16 1.3377(18) . ?
N8 H8 0.8600 . ?
N8 C64 1.3614(19) . ?
N8 C66 1.3771(18) . ?
N5 C58 1.4200(19) . ?
N5 C46 1.384(2) . ?
N5 C57 1.3903(19) . ?
N2 C33 1.374(2) . ?
N2 C31 1.3315(19) . ?
N7 C64 1.3269(18) . ?
N7 C65 1.3780(19) . ?
N1 H1A 0.8600 . ?
N1 C32 1.381(2) . ?
N1 C31 1.361(2) . ?
N3 C30 1.396(2) . ?
N3 C17 1.412(2) . ?
N3 C19 1.391(2) . ?
N6 C79 1.3902(19) . ?
N6 C90 1.3941(19) . ?
N6 C60 1.4246(18) . ?
C64 C62 1.459(2) . ?
N4 C12 1.386(2) . ?
N4 C13 1.425(2) . ?
N4 C1 1.390(2) . ?
C59 H59 0.9300 . ?
C59 C58 1.385(2) . ?
C59 C60 1.381(2) . ?
C63 C58 1.399(2) . ?
C63 C62 1.409(2) . ?
C61 H61 0.9300 . ?
C61 C62 1.3965(19) . ?
C61 C60 1.383(2) . ?
C65 C78 1.428(2) . ?
C65 C66 1.372(2) . ?
C78 C73 1.414(2) . ?
C78 C77 1.403(2) . ?
C72 C73 1.461(2) . ?
C72 C67 1.423(2) . ?
C72 C71 1.406(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(2) . ?
C14 C13 1.380(2) . ?
C16 C15 1.409(2) . ?
C16 C17 1.402(2) . ?
C73 C74 1.416(2) . ?
C46 C51 1.404(2) . ?
C46 C47 1.383(2) . ?
C85 C84 1.443(2) . ?
C85 C90 1.403(2) . ?
C85 C86 1.399(2) . ?
C32 C45 1.426(2) . ?
C32 C33 1.373(2) . ?
C45 C40 1.421(2) . ?
C45 C44 1.405(3) . ?
C33 C34 1.430(2) . ?
C66 C67 1.430(2) . ?
C31 C15 1.456(2) . ?
C67 C68 1.395(2) . ?
C79 C84 1.401(2) . ?
C79 C80 1.383(2) . ?
C34 C39 1.418(3) . ?
C34 C35 1.400(3) . ?
C57 C52 1.403(2) . ?
C57 C56 1.387(2) . ?
C30 C25 1.400(2) . ?
C30 C29 1.380(2) . ?
C84 C83 1.398(2) . ?
C17 C18 1.384(2) . ?
C90 C89 1.382(2) . ?
C12 C7 1.402(2) . ?
C12 C11 1.370(3) . ?
C40 C39 1.459(3) . ?
C40 C41 1.405(3) . ?
C39 C38 1.406(3) . ?
C13 C18 1.384(2) . ?
C52 C51 1.443(3) . ?
C52 C53 1.399(2) . ?
C83 H83 0.9300 . ?
C83 C82 1.367(3) . ?
C18 H18 0.9300 . ?
C51 C50 1.400(3) . ?
C6 C7 1.430(3) . ?
C6 C1 1.415(3) . ?
C6 C5 1.396(3) . ?
C7 C8 1.408(3) . ?
C74 H74 0.9300 . ?
C74 C75 1.367(3) . ?
C44 H44 0.9300 . ?
C44 C43 1.377(3) . ?
C1 C2 1.371(3) . ?
C80 H80 0.9300 . ?
C80 C81 1.382(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.382(3) . ?
C86 H86 0.9300 . ?
C86 C87 1.362(3) . ?
C25 C24 1.442(3) . ?
C25 C26 1.395(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.379(3) . ?
C77 H77 0.9300 . ?
C77 C76 1.373(2) . ?
C89 H89 0.9300 . ?
C89 C88 1.381(3) . ?
C24 C19 1.401(2) . ?
C24 C23 1.391(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.376(3) . ?
C19 C20 1.386(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.372(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(3) . ?
C75 H75 0.9300 . ?
C75 C76 1.390(3) . ?
C76 H76 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.365(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.365(3) . ?
C82 H82 0.9300 . ?
C82 C81 1.380(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.387(3) . ?
C70 H70 0.9300 . ?
C70 C71 1.363(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.383(3) . ?
C8 H8A 0.9300 . ?
C8 C9 1.350(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.374(4) . ?
C71 H71 0.9300 . ?
C81 H81 0.9300 . ?
C55 H55 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.385(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.398(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.371(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.375(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.367(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(3) . ?
C87 H87 0.9300 . ?
C87 C88 1.392(3) . ?
C88 H88 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.362(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.362(4) . ?
C42 H42 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.348(4) . ?
C37 H37 0.9300 . ?
C27 H27 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.386(4) . ?
C10 H10 0.9300 . ?
C49 H49 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.399(4) . ?
C3 H3 0.9300 . ?
C22 H22 0.9300 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8500 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?

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
C63 O2 H2 108.7(15) . . ?
C16 O1 H1 109.5 . . ?
C64 N8 H8 126.5 . . ?
C64 N8 C66 106.90(12) . . ?
C66 N8 H8 126.5 . . ?
C46 N5 C58 125.31(13) . . ?
C46 N5 C57 108.66(12) . . ?
C57 N5 C58 125.12(13) . . ?
C31 N2 C33 105.65(13) . . ?
C64 N7 C65 105.49(12) . . ?
C32 N1 H1A 126.5 . . ?
C31 N1 H1A 126.5 . . ?
C31 N1 C32 107.05(13) . . ?
C30 N3 C17 124.69(13) . . ?
C19 N3 C30 108.40(13) . . ?
C19 N3 C17 126.32(14) . . ?
C79 N6 C90 108.46(12) . . ?
C79 N6 C60 124.11(13) . . ?
C90 N6 C60 125.08(13) . . ?
N8 C64 C62 125.91(12) . . ?
N7 C64 N8 111.58(12) . . ?
N7 C64 C62 122.51(13) . . ?
C12 N4 C13 125.18(14) . . ?
C12 N4 C1 108.38(14) . . ?
C1 N4 C13 125.04(15) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C60 C59 C58 120.34(14) . . ?
O2 C63 C58 117.32(13) . . ?
O2 C63 C62 123.55(13) . . ?
C58 C63 C62 119.12(12) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.55(14) . . ?
C59 C58 N5 120.41(13) . . ?
C59 C58 C63 120.44(13) . . ?
C63 C58 N5 119.14(12) . . ?
N7 C65 C78 127.97(14) . . ?
C66 C65 N7 109.93(12) . . ?
C66 C65 C78 122.09(14) . . ?
C63 C62 C64 118.57(12) . . ?
C61 C62 C64 122.03(13) . . ?
C61 C62 C63 119.39(13) . . ?
C73 C78 C65 117.07(14) . . ?
C77 C78 C65 122.20(15) . . ?
C77 C78 C73 120.73(14) . . ?
C67 C72 C73 120.87(14) . . ?
C71 C72 C73 122.34(15) . . ?
C71 C72 C67 116.78(16) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.81(15) . . ?
O1 C16 C15 123.50(14) . . ?
O1 C16 C17 117.27(14) . . ?
C17 C16 C15 119.22(14) . . ?
C78 C73 C72 120.66(14) . . ?
C78 C73 C74 116.79(16) . . ?
C74 C73 C72 122.54(16) . . ?
N5 C46 C51 108.86(14) . . ?
C47 C46 N5 128.89(15) . . ?
C47 C46 C51 122.24(16) . . ?
C90 C85 C84 107.08(13) . . ?
C86 C85 C84 134.08(15) . . ?
C86 C85 C90 118.79(16) . . ?
N1 C32 C45 130.90(15) . . ?
C33 C32 N1 105.88(14) . . ?
C33 C32 C45 123.21(15) . . ?
C40 C45 C32 116.30(15) . . ?
C44 C45 C32 123.33(16) . . ?
C44 C45 C40 120.36(16) . . ?
N2 C33 C34 127.90(15) . . ?
C32 C33 N2 110.10(14) . . ?
C32 C33 C34 121.94(15) . . ?
N8 C66 C67 130.72(14) . . ?
C65 C66 N8 106.09(13) . . ?
C65 C66 C67 123.18(14) . . ?
N2 C31 N1 111.32(13) . . ?
N2 C31 C15 122.38(14) . . ?
N1 C31 C15 126.26(13) . . ?
C72 C67 C66 116.11(14) . . ?
C68 C67 C72 120.55(15) . . ?
C68 C67 C66 123.34(15) . . ?
C14 C15 C16 119.17(14) . . ?
C14 C15 C31 122.32(14) . . ?
C16 C15 C31 118.44(13) . . ?
N6 C79 C84 109.05(13) . . ?
C80 C79 N6 128.71(14) . . ?
C80 C79 C84 122.23(14) . . ?
C39 C34 C33 117.01(16) . . ?
C35 C34 C33 122.31(17) . . ?
C35 C34 C39 120.67(16) . . ?
N5 C57 C52 108.80(14) . . ?
C56 C57 N5 128.89(15) . . ?
C56 C57 C52 122.29(15) . . ?
N3 C30 C25 108.77(14) . . ?
C29 C30 N3 129.25(16) . . ?
C29 C30 C25 121.90(16) . . ?
C79 C84 C85 106.78(13) . . ?
C83 C84 C85 134.43(15) . . ?
C83 C84 C79 118.78(16) . . ?
C16 C17 N3 119.43(14) . . ?
C18 C17 N3 120.26(14) . . ?
C18 C17 C16 120.27(15) . . ?
N6 C90 C85 108.62(14) . . ?
C89 C90 N6 129.16(15) . . ?
C89 C90 C85 122.17(15) . . ?
N4 C12 C7 109.48(16) . . ?
C11 C12 N4 129.07(15) . . ?
C11 C12 C7 121.45(17) . . ?
C45 C40 C39 120.90(15) . . ?
C41 C40 C45 116.91(18) . . ?
C41 C40 C39 122.18(17) . . ?
C34 C39 C40 120.61(15) . . ?
C38 C39 C34 116.81(18) . . ?
C38 C39 C40 122.57(18) . . ?
C59 C60 N6 119.06(13) . . ?
C59 C60 C61 120.13(13) . . ?
C61 C60 N6 120.78(13) . . ?
C14 C13 N4 120.73(15) . . ?
C14 C13 C18 119.96(14) . . ?
C18 C13 N4 119.31(15) . . ?
C57 C52 C51 106.76(14) . . ?
C53 C52 C57 118.65(17) . . ?
C53 C52 C51 134.52(17) . . ?
C84 C83 H83 120.5 . . ?
C82 C83 C84 119.06(16) . . ?
C82 C83 H83 120.5 . . ?
C17 C18 H18 119.7 . . ?
C13 C18 C17 120.51(15) . . ?
C13 C18 H18 119.7 . . ?
C46 C51 C52 106.84(14) . . ?
C50 C51 C46 118.40(18) . . ?
C50 C51 C52 134.73(17) . . ?
C1 C6 C7 107.37(15) . . ?
C5 C6 C7 133.7(2) . . ?
C5 C6 C1 118.9(2) . . ?
C12 C7 C6 106.56(16) . . ?
C12 C7 C8 118.2(2) . . ?
C8 C7 C6 135.22(18) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 C73 121.66(18) . . ?
C75 C74 H74 119.2 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.18(19) . . ?
C43 C44 H44 119.9 . . ?
N4 C1 C6 108.19(17) . . ?
C2 C1 N4 129.14(19) . . ?
C2 C1 C6 122.67(19) . . ?
C79 C80 H80 121.4 . . ?
C81 C80 C79 117.12(16) . . ?
C81 C80 H80 121.4 . . ?
C57 C56 H56 121.5 . . ?
C55 C56 C57 117.03(18) . . ?
C55 C56 H56 121.5 . . ?
C85 C86 H86 120.5 . . ?
C87 C86 C85 119.10(17) . . ?
C87 C86 H86 120.5 . . ?
C30 C25 C24 106.92(14) . . ?
C26 C25 C30 119.18(18) . . ?
C26 C25 C24 133.80(19) . . ?
C30 C29 H29 121.3 . . ?
C28 C29 C30 117.3(2) . . ?
C28 C29 H29 121.3 . . ?
C78 C77 H77 119.8 . . ?
C76 C77 C78 120.30(18) . . ?
C76 C77 H77 119.8 . . ?
C90 C89 H89 121.2 . . ?
C88 C89 C90 117.50(18) . . ?
C88 C89 H89 121.2 . . ?
C19 C24 C25 107.04(15) . . ?
C23 C24 C25 133.99(19) . . ?
C23 C24 C19 118.92(19) . . ?
C46 C47 H47 121.2 . . ?
C48 C47 C46 117.69(19) . . ?
C48 C47 H47 121.2 . . ?
N3 C19 C24 108.82(15) . . ?
C20 C19 N3 129.23(17) . . ?
C20 C19 C24 121.94(17) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.32(18) . . ?
C69 C68 H68 119.8 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C74 C75 H75 119.7 . . ?
C74 C75 C76 120.65(17) . . ?
C76 C75 H75 119.7 . . ?
C77 C76 C75 119.83(19) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C51 C50 H50 120.3 . . ?
C49 C50 C51 119.3(2) . . ?
C49 C50 H50 120.3 . . ?
C52 C53 H53 120.4 . . ?
C54 C53 C52 119.17(19) . . ?
C54 C53 H53 120.4 . . ?
C83 C82 H82 119.4 . . ?
C83 C82 C81 121.18(17) . . ?
C81 C82 H82 119.4 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.1(2) . . ?
C49 C48 H48 119.5 . . ?
C68 C69 H69 120.1 . . ?
C68 C69 C70 119.85(19) . . ?
C70 C69 H69 120.1 . . ?
C69 C70 H70 119.6 . . ?
C71 C70 C69 120.74(18) . . ?
C71 C70 H70 119.6 . . ?
C53 C54 H54 119.4 . . ?
C53 C54 C55 121.28(18) . . ?
C55 C54 H54 119.4 . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 C7 119.80(19) . . ?
C9 C8 H8A 120.1 . . ?
C29 C28 H28 119.1 . . ?
C27 C28 C29 121.9(2) . . ?
C27 C28 H28 119.1 . . ?
C72 C71 H71 119.1 . . ?
C70 C71 C72 121.75(18) . . ?
C70 C71 H71 119.1 . . ?
C80 C81 H81 119.2 . . ?
C82 C81 C80 121.60(18) . . ?
C82 C81 H81 119.2 . . ?
C56 C55 C54 121.6(2) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C44 C43 H43 120.1 . . ?
C44 C43 C42 119.7(2) . . ?
C42 C43 H43 120.1 . . ?
C1 C2 H2A 121.6 . . ?
C1 C2 C3 116.8(3) . . ?
C3 C2 H2A 121.6 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.7(2) . . ?
C27 C26 H26 120.6 . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.6(2) . . ?
C37 C38 H38 119.2 . . ?
C12 C11 H11 121.2 . . ?
C12 C11 C10 117.7(2) . . ?
C10 C11 H11 121.2 . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.2(2) . . ?
C22 C23 H23 120.4 . . ?
C19 C20 H20 121.3 . . ?
C21 C20 C19 117.5(2) . . ?
C21 C20 H20 121.3 . . ?
C86 C87 H87 119.3 . . ?
C86 C87 C88 121.37(18) . . ?
C88 C87 H87 119.3 . . ?
C89 C88 C87 121.1(2) . . ?
C89 C88 H88 119.5 . . ?
C87 C88 H88 119.5 . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.9(2) . . ?
C42 C41 H41 119.1 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(2) . . ?
C37 C36 H36 120.0 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C43 C42 H42 119.5 . . ?
C41 C42 C43 120.9(2) . . ?
C41 C42 H42 119.5 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.7(2) . . ?
C4 C5 H5 120.6 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 121.0(2) . . ?
C26 C27 H27 119.5 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(2) . . ?
C22 C21 H21 119.3 . . ?
C11 C10 H10 118.8 . . ?
C9 C10 C11 122.4(2) . . ?
C9 C10 H10 118.8 . . ?
C50 C49 C48 121.3(2) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C5 C4 H4 118.9 . . ?
C5 C4 C3 122.2(2) . . ?
C3 C4 H4 118.9 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
H4A O4 H4B 104.5 . . ?
H3A O3 H3B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N2 0.82 1.83 2.5639(18) 147.9 . yes
O3 H3A O5 0.85 2.09 2.867(7) 151.3 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C63 C58 N5 -0.5(2) . . . . ?
O2 C63 C58 C59 179.40(14) . . . . ?
O2 C63 C62 C64 0.5(2) . . . . ?
O2 C63 C62 C61 -178.87(14) . . . . ?
O1 C16 C15 C14 -176.94(14) . . . . ?
O1 C16 C15 C31 0.1(2) . . . . ?
O1 C16 C17 N3 -0.1(2) . . . . ?
O1 C16 C17 C18 177.58(14) . . . . ?
N8 C64 C62 C63 179.05(14) . . . . ?
N8 C64 C62 C61 -1.6(2) . . . . ?
N8 C66 C67 C72 -178.88(14) . . . . ?
N8 C66 C67 C68 0.7(3) . . . . ?
N5 C46 C51 C52 -1.63(16) . . . . ?
N5 C46 C51 C50 -179.88(15) . . . . ?
N5 C46 C47 C48 179.04(16) . . . . ?
N5 C57 C52 C51 1.61(16) . . . . ?
N5 C57 C52 C53 179.11(14) . . . . ?
N5 C57 C56 C55 -179.04(15) . . . . ?
N2 C33 C34 C39 -177.84(15) . . . . ?
N2 C33 C34 C35 0.9(3) . . . . ?
N2 C31 C15 C14 173.73(14) . . . . ?
N2 C31 C15 C16 -3.2(2) . . . . ?
N7 C64 C62 C63 -0.9(2) . . . . ?
N7 C64 C62 C61 178.37(14) . . . . ?
N7 C65 C78 C73 179.53(14) . . . . ?
N7 C65 C78 C77 0.2(2) . . . . ?
N7 C65 C66 N8 -0.22(16) . . . . ?
N7 C65 C66 C67 -179.89(13) . . . . ?
N1 C32 C45 C40 177.78(15) . . . . ?
N1 C32 C45 C44 -1.6(3) . . . . ?
N1 C32 C33 N2 0.21(17) . . . . ?
N1 C32 C33 C34 -177.10(14) . . . . ?
N1 C31 C15 C14 -3.8(2) . . . . ?
N1 C31 C15 C16 179.23(14) . . . . ?
N3 C30 C25 C24 1.05(18) . . . . ?
N3 C30 C25 C26 178.05(16) . . . . ?
N3 C30 C29 C28 -176.99(16) . . . . ?
N3 C17 C18 C13 177.33(14) . . . . ?
N3 C19 C20 C21 178.1(2) . . . . ?
N6 C79 C84 C85 -1.36(17) . . . . ?
N6 C79 C84 C83 177.50(14) . . . . ?
N6 C79 C80 C81 -177.17(16) . . . . ?
N6 C90 C89 C88 176.75(18) . . . . ?
C64 N8 C66 C65 0.29(16) . . . . ?
C64 N8 C66 C67 179.92(15) . . . . ?
C64 N7 C65 C78 -179.13(14) . . . . ?
C64 N7 C65 C66 0.06(16) . . . . ?
N4 C12 C7 C6 -0.98(19) . . . . ?
N4 C12 C7 C8 178.96(16) . . . . ?
N4 C12 C11 C10 -179.4(2) . . . . ?
N4 C13 C18 C17 -178.40(15) . . . . ?
N4 C1 C2 C3 177.5(2) . . . . ?
C58 N5 C46 C51 172.18(13) . . . . ?
C58 N5 C46 C47 -7.3(2) . . . . ?
C58 N5 C57 C52 -172.21(13) . . . . ?
C58 N5 C57 C56 6.6(2) . . . . ?
C58 C59 C60 N6 179.16(14) . . . . ?
C58 C59 C60 C61 1.3(2) . . . . ?
C58 C63 C62 C64 -178.95(13) . . . . ?
C58 C63 C62 C61 1.7(2) . . . . ?
C65 N7 C64 N8 0.13(16) . . . . ?
C65 N7 C64 C62 -179.87(13) . . . . ?
C65 C78 C73 C72 -0.3(2) . . . . ?
C65 C78 C73 C74 179.89(14) . . . . ?
C65 C78 C77 C76 178.61(17) . . . . ?
C65 C66 C67 C72 0.7(2) . . . . ?
C65 C66 C67 C68 -179.74(15) . . . . ?
C62 C63 C58 N5 178.94(13) . . . . ?
C62 C63 C58 C59 -1.1(2) . . . . ?
C62 C61 C60 N6 -178.53(14) . . . . ?
C62 C61 C60 C59 -0.7(2) . . . . ?
C78 C65 C66 N8 179.03(13) . . . . ?
C78 C65 C66 C67 -0.6(2) . . . . ?
C78 C73 C74 C75 1.0(2) . . . . ?
C78 C77 C76 C75 2.0(3) . . . . ?
C72 C73 C74 C75 -178.77(17) . . . . ?
C72 C67 C68 C69 0.6(3) . . . . ?
C14 C13 C18 C17 1.8(2) . . . . ?
C16 C17 C18 C13 -0.3(2) . . . . ?
C73 C78 C77 C76 -0.7(3) . . . . ?
C73 C72 C67 C66 -0.6(2) . . . . ?
C73 C72 C67 C68 179.84(14) . . . . ?
C73 C72 C71 C70 179.71(17) . . . . ?
C73 C74 C75 C76 0.2(3) . . . . ?
C46 N5 C58 C59 108.76(17) . . . . ?
C46 N5 C58 C63 -71.33(19) . . . . ?
C46 N5 C57 C52 -2.66(16) . . . . ?
C46 N5 C57 C56 176.12(15) . . . . ?
C46 C51 C50 C49 0.9(3) . . . . ?
C46 C47 C48 C49 0.6(3) . . . . ?
C85 C84 C83 C82 178.65(17) . . . . ?
C85 C90 C89 C88 -0.3(3) . . . . ?
C85 C86 C87 C88 -0.8(3) . . . . ?
C32 N1 C31 N2 -1.04(17) . . . . ?
C32 N1 C31 C15 176.74(14) . . . . ?
C32 C45 C40 C39 -0.9(2) . . . . ?
C32 C45 C40 C41 178.92(15) . . . . ?
C32 C45 C44 C43 -179.38(17) . . . . ?
C32 C33 C34 C39 -1.0(2) . . . . ?
C32 C33 C34 C35 177.70(16) . . . . ?
C45 C32 C33 N2 178.87(14) . . . . ?
C45 C32 C33 C34 1.6(2) . . . . ?
C45 C40 C39 C34 1.4(2) . . . . ?
C45 C40 C39 C38 -177.56(17) . . . . ?
C45 C40 C41 C42 1.3(3) . . . . ?
C45 C44 C43 C42 -0.3(3) . . . . ?
C33 N2 C31 N1 1.15(17) . . . . ?
C33 N2 C31 C15 -176.74(14) . . . . ?
C33 C32 C45 C40 -0.5(2) . . . . ?
C33 C32 C45 C44 -179.93(16) . . . . ?
C33 C34 C39 C40 -0.4(2) . . . . ?
C33 C34 C39 C38 178.62(16) . . . . ?
C33 C34 C35 C36 -179.0(2) . . . . ?
C66 N8 C64 N7 -0.27(16) . . . . ?
C66 N8 C64 C62 179.73(13) . . . . ?
C66 C65 C78 C73 0.4(2) . . . . ?
C66 C65 C78 C77 -178.92(15) . . . . ?
C66 C67 C68 C69 -178.92(17) . . . . ?
C31 N2 C33 C32 -0.82(17) . . . . ?
C31 N2 C33 C34 176.29(16) . . . . ?
C31 N1 C32 C45 -178.04(15) . . . . ?
C31 N1 C32 C33 0.48(16) . . . . ?
C67 C72 C73 C78 0.4(2) . . . . ?
C67 C72 C73 C74 -179.80(15) . . . . ?
C67 C72 C71 C70 0.3(3) . . . . ?
C67 C68 C69 C70 -0.1(3) . . . . ?
C15 C14 C13 N4 179.04(14) . . . . ?
C15 C14 C13 C18 -1.2(2) . . . . ?
C15 C16 C17 N3 -179.47(13) . . . . ?
C15 C16 C17 C18 -1.8(2) . . . . ?
C79 N6 C90 C85 -1.19(17) . . . . ?
C79 N6 C90 C89 -178.51(17) . . . . ?
C79 N6 C60 C59 -81.36(19) . . . . ?
C79 N6 C60 C61 96.54(19) . . . . ?
C79 C84 C83 C82 0.2(2) . . . . ?
C79 C80 C81 C82 -0.5(3) . . . . ?
C34 C39 C38 C37 0.3(3) . . . . ?
C34 C35 C36 C37 0.6(4) . . . . ?
C57 N5 C58 C59 -83.40(19) . . . . ?
C57 N5 C58 C63 96.51(17) . . . . ?
C57 N5 C46 C51 2.66(16) . . . . ?
C57 N5 C46 C47 -176.81(15) . . . . ?
C57 C52 C51 C46 0.01(16) . . . . ?
C57 C52 C51 C50 177.84(19) . . . . ?
C57 C52 C53 C54 -0.1(3) . . . . ?
C57 C56 C55 C54 0.5(3) . . . . ?
C30 N3 C17 C16 106.39(18) . . . . ?
C30 N3 C17 C18 -71.3(2) . . . . ?
C30 N3 C19 C24 2.02(19) . . . . ?
C30 N3 C19 C20 -176.91(19) . . . . ?
C30 C25 C24 C19 0.2(2) . . . . ?
C30 C25 C24 C23 177.4(2) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
C30 C29 C28 C27 -0.4(3) . . . . ?
C84 C85 C90 N6 0.34(17) . . . . ?
C84 C85 C90 C89 177.89(16) . . . . ?
C84 C85 C86 C87 -176.69(19) . . . . ?
C84 C79 C80 C81 1.7(3) . . . . ?
C84 C83 C82 C81 1.0(3) . . . . ?
C17 N3 C30 C25 -173.62(14) . . . . ?
C17 N3 C30 C29 3.2(3) . . . . ?
C17 N3 C19 C24 173.56(15) . . . . ?
C17 N3 C19 C20 -5.4(3) . . . . ?
C17 C16 C15 C14 2.4(2) . . . . ?
C17 C16 C15 C31 179.46(13) . . . . ?
C90 N6 C79 C84 1.59(17) . . . . ?
C90 N6 C79 C80 -179.44(16) . . . . ?
C90 N6 C60 C59 79.2(2) . . . . ?
C90 N6 C60 C61 -102.90(18) . . . . ?
C90 C85 C84 C79 0.62(17) . . . . ?
C90 C85 C84 C83 -177.98(17) . . . . ?
C90 C85 C86 C87 0.5(3) . . . . ?
C90 C89 C88 C87 0.0(3) . . . . ?
C12 N4 C13 C14 92.5(2) . . . . ?
C12 N4 C13 C18 -87.2(2) . . . . ?
C12 N4 C1 C6 -1.80(19) . . . . ?
C12 N4 C1 C2 179.3(2) . . . . ?
C12 C7 C8 C9 0.8(3) . . . . ?
C12 C11 C10 C9 0.1(4) . . . . ?
C40 C45 C44 C43 1.2(3) . . . . ?
C40 C39 C38 C37 179.3(2) . . . . ?
C40 C41 C42 C43 -0.4(3) . . . . ?
C39 C34 C35 C36 -0.3(3) . . . . ?
C39 C40 C41 C42 -178.89(19) . . . . ?
C39 C38 C37 C36 0.0(4) . . . . ?
C60 N6 C79 C84 164.91(14) . . . . ?
C60 N6 C79 C80 -16.1(3) . . . . ?
C60 N6 C90 C85 -164.30(14) . . . . ?
C60 N6 C90 C89 18.4(3) . . . . ?
C60 C59 C58 N5 179.57(14) . . . . ?
C60 C59 C58 C63 -0.3(2) . . . . ?
C60 C61 C62 C64 179.86(14) . . . . ?
C60 C61 C62 C63 -0.8(2) . . . . ?
C13 N4 C12 C7 168.75(16) . . . . ?
C13 N4 C12 C11 -11.5(3) . . . . ?
C13 N4 C1 C6 -168.83(15) . . . . ?
C13 N4 C1 C2 12.3(3) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
C13 C14 C15 C31 -177.86(14) . . . . ?
C52 C57 C56 C55 -0.4(2) . . . . ?
C52 C51 C50 C49 -176.8(2) . . . . ?
C52 C53 C54 C55 0.3(3) . . . . ?
C83 C82 C81 C80 -0.8(3) . . . . ?
C51 C46 C47 C48 -0.4(2) . . . . ?
C51 C52 C53 C54 176.49(18) . . . . ?
C51 C50 C49 C48 -0.7(3) . . . . ?
C6 C7 C8 C9 -179.3(2) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C6 C5 C4 C3 -1.7(4) . . . . ?
C7 C12 C11 C10 0.4(3) . . . . ?
C7 C6 C1 N4 1.19(19) . . . . ?
C7 C6 C1 C2 -179.83(19) . . . . ?
C7 C6 C5 C4 -178.4(2) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C74 C75 C76 C77 -1.7(3) . . . . ?
C44 C45 C40 C39 178.49(15) . . . . ?
C44 C45 C40 C41 -1.7(2) . . . . ?
C44 C43 C42 C41 -0.1(4) . . . . ?
C1 N4 C12 C7 1.7(2) . . . . ?
C1 N4 C12 C11 -178.5(2) . . . . ?
C1 N4 C13 C14 -102.6(2) . . . . ?
C1 N4 C13 C18 77.7(2) . . . . ?
C1 C6 C7 C12 -0.13(19) . . . . ?
C1 C6 C7 C8 179.9(2) . . . . ?
C1 C6 C5 C4 0.6(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C80 C79 C84 C85 179.59(15) . . . . ?
C80 C79 C84 C83 -1.6(2) . . . . ?
C56 C57 C52 C51 -177.27(14) . . . . ?
C56 C57 C52 C53 0.2(2) . . . . ?
C86 C85 C84 C79 178.08(18) . . . . ?
C86 C85 C84 C83 -0.5(3) . . . . ?
C86 C85 C90 N6 -177.57(15) . . . . ?
C86 C85 C90 C89 0.0(2) . . . . ?
C86 C87 C88 C89 0.5(4) . . . . ?
C25 C30 C29 C28 -0.5(3) . . . . ?
C25 C24 C19 N3 -1.4(2) . . . . ?
C25 C24 C19 C20 177.68(18) . . . . ?
C25 C24 C23 C22 -176.9(3) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C29 C30 C25 C24 -176.04(15) . . . . ?
C29 C30 C25 C26 1.0(3) . . . . ?
C29 C28 C27 C26 0.8(4) . . . . ?
C77 C78 C73 C72 179.04(14) . . . . ?
C77 C78 C73 C74 -0.7(2) . . . . ?
C24 C25 C26 C27 175.6(2) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
C24 C23 C22 C21 0.6(5) . . . . ?
C47 C46 C51 C52 177.88(14) . . . . ?
C47 C46 C51 C50 -0.4(2) . . . . ?
C47 C48 C49 C50 -0.1(4) . . . . ?
C19 N3 C30 C25 -1.91(17) . . . . ?
C19 N3 C30 C29 174.90(16) . . . . ?
C19 N3 C17 C16 -63.8(2) . . . . ?
C19 N3 C17 C18 118.52(19) . . . . ?
C19 C24 C23 C22 0.1(4) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C68 C69 C70 C71 -0.4(3) . . . . ?
C35 C34 C39 C40 -179.17(16) . . . . ?
C35 C34 C39 C38 -0.1(3) . . . . ?
C35 C36 C37 C38 -0.5(4) . . . . ?
C53 C52 C51 C46 -176.92(18) . . . . ?
C53 C52 C51 C50 0.9(3) . . . . ?
C53 C54 C55 C56 -0.4(3) . . . . ?
C69 C70 C71 C72 0.3(3) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C71 C72 C73 C78 -178.99(15) . . . . ?
C71 C72 C73 C74 0.8(2) . . . . ?
C71 C72 C67 C66 178.87(14) . . . . ?
C71 C72 C67 C68 -0.7(2) . . . . ?
C26 C25 C24 C19 -176.2(2) . . . . ?
C26 C25 C24 C23 1.1(4) . . . . ?
C11 C12 C7 C6 179.24(18) . . . . ?
C11 C12 C7 C8 -0.8(3) . . . . ?
C23 C24 C19 N3 -179.08(19) . . . . ?
C23 C24 C19 C20 -0.1(3) . . . . ?
C20 C21 C22 C23 -1.4(5) . . . . ?
C41 C40 C39 C34 -178.44(16) . . . . ?
C41 C40 C39 C38 2.6(3) . . . . ?
C5 C6 C7 C12 178.99(19) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C5 C6 C1 N4 -178.08(16) . . . . ?
C5 C6 C1 C2 0.9(3) . . . . ?
C5 C4 C3 C2 1.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.688
####################################################################### 
# 
# 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_mp_mb_gn_green_0m
_database_code_depnum_ccdc_archive 'CCDC 2480006'
loop_
_audit_author_name
_audit_author_address
'Sumit Kumar Panja'
;Tarsadia Institute of Chemical Science, Uka Tarsadia University
India
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;
_audit_creation_date             2025-07-25
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H28 N4 O, C H4 O, C H2 Cl2'
_chemical_formula_sum            'C47 H34 Cl2 N4 O2'
_chemical_formula_weight         757.68
_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'
Cl Cl 0.1484 0.1585 '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                   9.6774(7)
_cell_length_b                   14.4259(9)
_cell_length_c                   14.6505(9)
_cell_angle_alpha                109.181(2)
_cell_angle_beta                 101.131(2)
_cell_angle_gamma                90.266(2)
_cell_volume                     1890.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8385
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1691
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21040
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_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_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4205
_reflns_number_total             6912
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.15(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6912
_refine_ls_number_restraints     628
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.1170
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2854
_refine_ls_wR_factor_ref         0.3551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H49C)=Sof(H49D)=Sof(Cl1)=Sof(Cl2)=1-FVAR(1)
 Sof(Cl48)=Sof(Cl47)=Sof(H49A)=Sof(H49B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C49(H49C,H49D)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2A), C6(H6), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30),
  C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45)
5.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_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
N1 N 0.6093(3) 0.13905(18) 0.59031(19) 0.0605(7) Uani 1 1 d . U . . .
H1 H 0.649748 0.136670 0.647086 0.073 Uiso 1 1 calc R U . . .
O2 O 0.3009(2) 0.32683(17) 0.52574(16) 0.0701(7) Uani 1 1 d . U . . .
H2 H 0.342623 0.285393 0.490053 0.105 Uiso 1 1 calc R U . . .
N3 N 0.4704(3) 0.18752(18) 0.47665(19) 0.0597(7) Uani 1 1 d . U . . .
O4 O 0.7382(4) 0.1168(3) 0.7725(3) 0.1133(11) Uani 1 1 d . U . . .
H4 H 0.706146 0.074864 0.790941 0.170 Uiso 1 1 calc R U . . .
Cl48 Cl -0.0552(12) -0.1317(11) -0.2200(9) 0.254(5) Uani 0.475(16) 1 d . U P A
1
Cl47 Cl 0.1816(14) -0.0951(5) -0.0691(6) 0.212(4) Uani 0.475(16) 1 d . U P A 1
N4 N 0.4731(3) 0.3562(2) 0.92014(19) 0.0642(7) Uani 1 1 d . U . . .
N2 N 0.1794(3) 0.45771(19) 0.6649(2) 0.0606(7) Uani 1 1 d . U . . .
C1 C 0.8710(4) 0.3774(3) 1.0942(3) 0.0920(12) Uani 1 1 d . U . . .
H1A H 0.959009 0.379890 1.134270 0.110 Uiso 1 1 calc R U . . .
C2 C 0.7540(4) 0.3471(3) 1.1178(3) 0.0828(10) Uani 1 1 d . U . . .
H2A H 0.760911 0.329579 1.174084 0.099 Uiso 1 1 calc R U . . .
C3 C 0.6210(4) 0.3427(2) 1.0553(2) 0.0687(8) Uani 1 1 d . U . . .
C4 C 0.6134(3) 0.3668(2) 0.9704(2) 0.0651(8) Uani 1 1 d . U . . .
C5 C 0.4305(3) 0.3491(2) 0.8192(2) 0.0596(7) Uani 1 1 d . U . . .
C6 C 0.4908(3) 0.2830(2) 0.7478(2) 0.0562(7) Uani 1 1 d . U . . .
H6 H 0.559071 0.243928 0.766550 0.067 Uiso 1 1 calc R U . . .
C7 C 0.4512(3) 0.2742(2) 0.6489(2) 0.0545(7) Uani 1 1 d . U . . .
C8 C 0.5098(3) 0.2016(2) 0.5729(2) 0.0566(7) Uani 1 1 d . U . . .
C9 C 0.6325(3) 0.0807(2) 0.5002(2) 0.0598(8) Uani 1 1 d . U . . .
C10 C 0.7255(3) 0.0028(2) 0.4763(3) 0.0638(8) Uani 1 1 d . U . . .
C11 C 0.7253(4) -0.0437(2) 0.3743(3) 0.0732(9) Uani 1 1 d . U . . .
C12 C 0.8195(4) -0.1183(3) 0.3510(4) 0.0898(11) Uani 1 1 d . U . . .
H12 H 0.821578 -0.150995 0.285064 0.108 Uiso 1 1 calc R U . . .
C13 C 0.9068(4) -0.1439(3) 0.4214(4) 0.0963(13) Uani 1 1 d . U . . .
H13 H 0.969127 -0.192228 0.403204 0.116 Uiso 1 1 calc R U . . .
C14 C 0.3276(3) 0.4069(2) 0.7911(2) 0.0603(8) Uani 1 1 d . U . . .
H14 H 0.286549 0.451101 0.838555 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2865(3) 0.3990(2) 0.6937(2) 0.0580(7) Uani 1 1 d . U . . .
C16 C 0.3470(3) 0.3325(2) 0.6201(2) 0.0558(7) Uani 1 1 d . U . . .
C17 C 0.0403(3) 0.4537(2) 0.6758(2) 0.0618(8) Uani 1 1 d . U . . .
C18 C -0.0306(3) 0.5275(2) 0.6459(2) 0.0664(8) Uani 1 1 d . U . . .
C19 C -0.1723(4) 0.5368(3) 0.6497(3) 0.0863(11) Uani 1 1 d . U . . .
H19 H -0.220780 0.584592 0.629594 0.104 Uiso 1 1 calc R U . . .
C20 C -0.2404(4) 0.4745(4) 0.6835(4) 0.0966(13) Uani 1 1 d . U . . .
H20 H -0.334464 0.481852 0.688279 0.116 Uiso 1 1 calc R U . . .
C21 C -0.1696(4) 0.4009(3) 0.7105(3) 0.0851(10) Uani 1 1 d . U . . .
H21 H -0.218745 0.357728 0.730074 0.102 Uiso 1 1 calc R U . . .
C22 C -0.0283(4) 0.3901(3) 0.7089(3) 0.0695(8) Uani 1 1 d . U . . .
H22 H 0.019117 0.342083 0.729312 0.083 Uiso 1 1 calc R U . . .
C23 C 0.0720(3) 0.5800(2) 0.6173(2) 0.0656(8) Uani 1 1 d . U . . .
C24 C 0.0690(5) 0.6598(3) 0.5846(3) 0.0813(10) Uani 1 1 d . U . . .
H24 H -0.014356 0.690226 0.574932 0.098 Uiso 1 1 calc R U . . .
C25 C 0.1895(5) 0.6933(3) 0.5667(3) 0.0904(11) Uani 1 1 d . U . . .
H25 H 0.187053 0.746230 0.543599 0.108 Uiso 1 1 calc R U . . .
C26 C 0.3162(5) 0.6499(3) 0.5822(3) 0.0892(11) Uani 1 1 d . U . . .
H26 H 0.397512 0.675897 0.571754 0.107 Uiso 1 1 calc R U . . .
C27 C 0.3227(4) 0.5692(3) 0.6129(3) 0.0759(9) Uani 1 1 d . U . . .
H27 H 0.406579 0.538900 0.621481 0.091 Uiso 1 1 calc R U . . .
C28 C 0.2014(3) 0.5349(2) 0.6302(2) 0.0612(8) Uani 1 1 d . U . . .
C29 C 0.3909(3) 0.3232(2) 0.9740(2) 0.0628(8) Uani 1 1 d . U . . .
C30 C 0.2466(4) 0.3019(3) 0.9542(3) 0.0765(9) Uani 1 1 d . U . . .
H30 H 0.188806 0.308191 0.898232 0.092 Uiso 1 1 calc R U . . .
C31 C 0.1909(5) 0.2708(4) 1.0207(3) 0.0951(12) Uani 1 1 d . U . . .
H31 H 0.094504 0.253827 1.007960 0.114 Uiso 1 1 calc R U . . .
C32 C 0.2763(6) 0.2645(4) 1.1057(4) 0.1031(13) Uani 1 1 d . U . . .
H32 H 0.235664 0.245208 1.149816 0.124 Uiso 1 1 calc R U . . .
C33 C 0.4198(5) 0.2861(3) 1.1261(3) 0.0934(12) Uani 1 1 d . U . . .
H33 H 0.476200 0.281246 1.183181 0.112 Uiso 1 1 calc R U . . .
C34 C 0.4799(4) 0.3159(2) 1.0587(2) 0.0687(8) Uani 1 1 d . U . . .
C35 C 0.8607(4) 0.4045(3) 1.0110(3) 0.0916(11) Uani 1 1 d . U . . .
H35 H 0.942596 0.425931 0.997142 0.110 Uiso 1 1 calc R U . . .
C36 C 0.7325(4) 0.4008(3) 0.9473(3) 0.0805(10) Uani 1 1 d . U . . .
H36 H 0.726501 0.420130 0.892081 0.097 Uiso 1 1 calc R U . . .
C37 C 0.5455(3) 0.1110(2) 0.4304(2) 0.0605(7) Uani 1 1 d . U . . .
C38 C 0.5411(4) 0.0630(2) 0.3272(2) 0.0688(8) Uani 1 1 d . U . . .
C39 C 0.6275(4) -0.0158(3) 0.2992(3) 0.0760(9) Uani 1 1 d . U . . .
C40 C 0.6154(5) -0.0652(3) 0.1971(3) 0.0966(12) Uani 1 1 d . U . . .
H40 H 0.669583 -0.118265 0.176344 0.116 Uiso 1 1 calc R U . . .
C41 C 0.5275(6) -0.0377(4) 0.1288(4) 0.1120(15) Uani 1 1 d . U . . .
H41 H 0.522028 -0.071800 0.062088 0.134 Uiso 1 1 calc R U . . .
C42 C 0.4458(6) 0.0404(4) 0.1569(3) 0.1058(14) Uani 1 1 d . U . . .
H42 H 0.387100 0.059237 0.108819 0.127 Uiso 1 1 calc R U . . .
C43 C 0.4497(5) 0.0905(3) 0.2544(3) 0.0872(11) Uani 1 1 d . U . . .
H43 H 0.392782 0.142423 0.272714 0.105 Uiso 1 1 calc R U . . .
C44 C 0.8153(4) -0.0256(3) 0.5478(3) 0.0776(10) Uani 1 1 d . U . . .
H44 H 0.814961 0.005187 0.614354 0.093 Uiso 1 1 calc R U . . .
C45 C 0.9044(4) -0.0992(3) 0.5196(4) 0.0905(12) Uani 1 1 d . U . . .
H45 H 0.963073 -0.118641 0.567166 0.109 Uiso 1 1 calc R U . . .
C46 C 0.8682(9) 0.1560(6) 0.8326(6) 0.187(4) Uani 1 1 d . U . . .
H46A H 0.892281 0.217309 0.825076 0.281 Uiso 1 1 calc R U . . .
H46B H 0.938700 0.110877 0.814169 0.281 Uiso 1 1 calc R U . . .
H46C H 0.863695 0.166905 0.900187 0.281 Uiso 1 1 calc R U . . .
C49 C 0.1087(12) -0.1260(9) -0.1859(7) 0.212(4) Uani 1 1 d . U . . .
H49A H 0.148096 -0.079750 -0.211169 0.254 Uiso 0.475(16) 1 calc R U P A 1
H49B H 0.139578 -0.190011 -0.218878 0.254 Uiso 0.475(16) 1 calc R U P A 1
H49C H 0.176415 -0.113358 -0.222156 0.254 Uiso 0.525(16) 1 calc R U P A 2
H49D H 0.116150 -0.192186 -0.183482 0.254 Uiso 0.525(16) 1 calc R U P A 2
Cl1 Cl 0.1357(15) -0.035(2) -0.0615(9) 0.351(9) Uani 0.525(16) 1 d . U P A 2
Cl2 Cl -0.0587(10) -0.1093(6) -0.2376(6) 0.210(4) Uani 0.525(16) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1 0.8600 . ?
N1 C8 1.368(4) . ?
N1 C9 1.375(4) . ?
O2 H2 0.8200 . ?
O2 C16 1.343(4) . ?
N3 C8 1.334(4) . ?
N3 C37 1.383(4) . ?
O4 H4 0.8200 . ?
O4 C46 1.384(7) . ?
Cl48 C49 1.562(15) . ?
Cl47 C49 1.630(12) . ?
N4 C4 1.395(4) . ?
N4 C5 1.425(4) . ?
N4 C29 1.404(4) . ?
N2 C15 1.430(4) . ?
N2 C17 1.390(4) . ?
N2 C28 1.398(4) . ?
C1 H1A 0.9300 . ?
C1 C2 1.356(6) . ?
C1 C35 1.384(7) . ?
C2 H2A 0.9300 . ?
C2 C3 1.415(5) . ?
C3 C4 1.386(5) . ?
C3 C34 1.433(5) . ?
C4 C36 1.392(5) . ?
C5 C6 1.390(4) . ?
C5 C14 1.390(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(4) . ?
C7 C8 1.464(4) . ?
C7 C16 1.407(4) . ?
C9 C10 1.437(4) . ?
C9 C37 1.382(5) . ?
C10 C11 1.423(5) . ?
C10 C44 1.398(5) . ?
C11 C12 1.412(5) . ?
C11 C39 1.470(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.353(7) . ?
C13 H13 0.9300 . ?
C13 C45 1.374(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(4) . ?
C15 C16 1.413(4) . ?
C17 C18 1.412(5) . ?
C17 C22 1.389(5) . ?
C18 C19 1.389(5) . ?
C18 C23 1.448(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(5) . ?
C23 C28 1.423(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.364(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(5) . ?
C29 C30 1.381(5) . ?
C29 C34 1.401(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.390(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.413(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.391(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.434(4) . ?
C38 C39 1.412(5) . ?
C38 C43 1.412(6) . ?
C39 C40 1.411(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.349(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.375(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.366(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.378(5) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C49 H49D 0.9700 . ?
C49 Cl1 1.833(17) . ?
C49 Cl2 1.704(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 H1 126.4 . . ?
C8 N1 C9 107.3(3) . . ?
C9 N1 H1 126.4 . . ?
C16 O2 H2 109.5 . . ?
C8 N3 C37 105.5(2) . . ?
C46 O4 H4 109.5 . . ?
C4 N4 C5 124.2(3) . . ?
C4 N4 C29 107.4(3) . . ?
C29 N4 C5 125.4(3) . . ?
C17 N2 C15 125.5(3) . . ?
C17 N2 C28 109.0(2) . . ?
C28 N2 C15 125.2(2) . . ?
C2 C1 H1A 119.7 . . ?
C2 C1 C35 120.7(4) . . ?
C35 C1 H1A 119.7 . . ?
C1 C2 H2A 120.6 . . ?
C1 C2 C3 118.9(4) . . ?
C3 C2 H2A 120.6 . . ?
C2 C3 C34 133.3(4) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 C34 107.1(3) . . ?
C3 C4 N4 109.6(3) . . ?
C3 C4 C36 121.8(3) . . ?
C36 C4 N4 128.5(3) . . ?
C6 C5 N4 120.0(3) . . ?
C14 C5 N4 120.6(3) . . ?
C14 C5 C6 119.4(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 C16 119.5(3) . . ?
C16 C7 C8 119.0(3) . . ?
N1 C8 C7 125.1(3) . . ?
N3 C8 N1 111.4(2) . . ?
N3 C8 C7 123.5(3) . . ?
N1 C9 C10 130.2(3) . . ?
N1 C9 C37 106.1(3) . . ?
C37 C9 C10 123.8(3) . . ?
C11 C10 C9 116.4(3) . . ?
C44 C10 C9 123.2(3) . . ?
C44 C10 C11 120.4(3) . . ?
C10 C11 C39 120.3(3) . . ?
C12 C11 C10 116.4(4) . . ?
C12 C11 C39 123.3(4) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.3(4) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C45 120.7(4) . . ?
C45 C13 H13 119.7 . . ?
C5 C14 H14 119.9 . . ?
C15 C14 C5 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 N2 120.1(3) . . ?
C14 C15 C16 121.1(3) . . ?
C16 C15 N2 118.7(3) . . ?
O2 C16 C7 123.1(3) . . ?
O2 C16 C15 118.5(3) . . ?
C7 C16 C15 118.4(3) . . ?
N2 C17 C18 109.0(3) . . ?
C22 C17 N2 129.3(3) . . ?
C22 C17 C18 121.6(3) . . ?
C17 C18 C23 106.8(3) . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 C23 134.0(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 H22 121.3 . . ?
C21 C22 C17 117.4(3) . . ?
C21 C22 H22 121.3 . . ?
C24 C23 C18 134.6(3) . . ?
C24 C23 C28 118.5(3) . . ?
C28 C23 C18 106.9(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.7(3) . . ?
C28 C27 H27 121.1 . . ?
N2 C28 C23 108.2(3) . . ?
C27 C28 N2 129.7(3) . . ?
C27 C28 C23 122.0(3) . . ?
C30 C29 N4 129.2(3) . . ?
C30 C29 C34 122.3(3) . . ?
C34 C29 N4 108.5(3) . . ?
C29 C30 H30 121.2 . . ?
C29 C30 C31 117.6(4) . . ?
C31 C30 H30 121.2 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(4) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.7(4) . . ?
C34 C33 H33 120.7 . . ?
C29 C34 C3 107.3(3) . . ?
C29 C34 C33 118.8(4) . . ?
C33 C34 C3 133.9(3) . . ?
C1 C35 H35 118.8 . . ?
C1 C35 C36 122.4(4) . . ?
C36 C35 H35 118.8 . . ?
C4 C36 H36 121.7 . . ?
C35 C36 C4 116.6(4) . . ?
C35 C36 H36 121.7 . . ?
N3 C37 C38 129.6(3) . . ?
C9 C37 N3 109.8(3) . . ?
C9 C37 C38 120.6(3) . . ?
C39 C38 C37 118.2(3) . . ?
C39 C38 C43 120.2(3) . . ?
C43 C38 C37 121.6(3) . . ?
C38 C39 C11 120.7(3) . . ?
C40 C39 C11 122.3(4) . . ?
C40 C39 C38 117.1(4) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.8(4) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.7(4) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(5) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 H43 120.3 . . ?
C42 C43 C38 119.4(4) . . ?
C42 C43 H43 120.3 . . ?
C10 C44 H44 120.0 . . ?
C45 C44 C10 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C13 C45 C44 120.3(4) . . ?
C13 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
O4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl48 C49 Cl47 120.6(9) . . ?
Cl48 C49 H49A 107.2 . . ?
Cl48 C49 H49B 107.2 . . ?
Cl47 C49 H49A 107.2 . . ?
Cl47 C49 H49B 107.2 . . ?
H49A C49 H49B 106.8 . . ?
H49C C49 H49D 109.2 . . ?
Cl1 C49 H49C 111.2 . . ?
Cl1 C49 H49D 111.2 . . ?
Cl2 C49 H49C 111.2 . . ?
Cl2 C49 H49D 111.2 . . ?
Cl2 C49 Cl1 102.6(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 N3 0.82 1.87 2.605(3) 148.9 . yes
C6 H6 O4 0.93 2.54 3.450(4) 165.9 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C9 C10 C11 -179.8(3) . . . . ?
N1 C9 C10 C44 -1.5(5) . . . . ?
N1 C9 C37 N3 0.5(3) . . . . ?
N1 C9 C37 C38 -178.4(3) . . . . ?
N3 C37 C38 C39 -178.5(3) . . . . ?
N3 C37 C38 C43 -0.7(6) . . . . ?
N4 C4 C36 C35 179.6(3) . . . . ?
N4 C5 C6 C7 179.8(3) . . . . ?
N4 C5 C14 C15 -179.5(3) . . . . ?
N4 C29 C30 C31 -179.5(3) . . . . ?
N4 C29 C34 C3 -1.6(3) . . . . ?
N4 C29 C34 C33 178.5(3) . . . . ?
N2 C15 C16 O2 -0.2(4) . . . . ?
N2 C15 C16 C7 -179.3(3) . . . . ?
N2 C17 C18 C19 179.5(3) . . . . ?
N2 C17 C18 C23 -1.2(3) . . . . ?
N2 C17 C22 C21 -178.5(3) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C1 C2 C3 C34 -179.2(3) . . . . ?
C1 C35 C36 C4 -1.0(6) . . . . ?
C2 C1 C35 C36 -1.0(6) . . . . ?
C2 C3 C4 N4 179.4(3) . . . . ?
C2 C3 C4 C36 -3.8(5) . . . . ?
C2 C3 C34 C29 -178.3(3) . . . . ?
C2 C3 C34 C33 1.7(6) . . . . ?
C3 C4 C36 C35 3.4(5) . . . . ?
C4 N4 C5 C6 49.5(4) . . . . ?
C4 N4 C5 C14 -131.2(3) . . . . ?
C4 N4 C29 C30 -179.9(3) . . . . ?
C4 N4 C29 C34 1.6(3) . . . . ?
C4 C3 C34 C29 1.0(3) . . . . ?
C4 C3 C34 C33 -179.1(4) . . . . ?
C5 N4 C4 C3 -162.5(3) . . . . ?
C5 N4 C4 C36 20.9(5) . . . . ?
C5 N4 C29 C30 -18.7(5) . . . . ?
C5 N4 C29 C34 162.8(3) . . . . ?
C5 C6 C7 C8 -177.2(3) . . . . ?
C5 C6 C7 C16 -0.7(5) . . . . ?
C5 C14 C15 N2 179.2(3) . . . . ?
C5 C14 C15 C16 0.1(5) . . . . ?
C6 C5 C14 C15 -0.2(5) . . . . ?
C6 C7 C8 N1 -2.1(5) . . . . ?
C6 C7 C8 N3 177.0(3) . . . . ?
C6 C7 C16 O2 -178.6(3) . . . . ?
C6 C7 C16 C15 0.5(4) . . . . ?
C8 N1 C9 C10 -179.6(3) . . . . ?
C8 N1 C9 C37 0.4(3) . . . . ?
C8 N3 C37 C9 -1.2(3) . . . . ?
C8 N3 C37 C38 177.6(3) . . . . ?
C8 C7 C16 O2 -2.0(5) . . . . ?
C8 C7 C16 C15 177.1(2) . . . . ?
C9 N1 C8 N3 -1.2(3) . . . . ?
C9 N1 C8 C7 177.9(3) . . . . ?
C9 C10 C11 C12 178.3(3) . . . . ?
C9 C10 C11 C39 -3.5(5) . . . . ?
C9 C10 C44 C45 -178.3(3) . . . . ?
C9 C37 C38 C39 0.2(5) . . . . ?
C9 C37 C38 C43 178.0(3) . . . . ?
C10 C9 C37 N3 -179.5(3) . . . . ?
C10 C9 C37 C38 1.6(5) . . . . ?
C10 C11 C12 C13 -0.7(6) . . . . ?
C10 C11 C39 C38 5.4(5) . . . . ?
C10 C11 C39 C40 -174.8(4) . . . . ?
C10 C44 C45 C13 0.9(6) . . . . ?
C11 C10 C44 C45 0.0(5) . . . . ?
C11 C12 C13 C45 1.7(7) . . . . ?
C11 C39 C40 C41 -178.6(5) . . . . ?
C12 C11 C39 C38 -176.6(3) . . . . ?
C12 C11 C39 C40 3.2(6) . . . . ?
C12 C13 C45 C44 -1.8(7) . . . . ?
C14 C5 C6 C7 0.5(5) . . . . ?
C14 C15 C16 O2 178.9(3) . . . . ?
C14 C15 C16 C7 -0.2(5) . . . . ?
C15 N2 C17 C18 175.6(3) . . . . ?
C15 N2 C17 C22 -5.1(5) . . . . ?
C15 N2 C28 C23 -175.2(3) . . . . ?
C15 N2 C28 C27 2.5(5) . . . . ?
C16 C7 C8 N1 -178.6(3) . . . . ?
C16 C7 C8 N3 0.4(4) . . . . ?
C17 N2 C15 C14 -62.4(4) . . . . ?
C17 N2 C15 C16 116.8(3) . . . . ?
C17 N2 C28 C23 -0.9(3) . . . . ?
C17 N2 C28 C27 176.8(3) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C17 C18 C23 C24 -178.0(4) . . . . ?
C17 C18 C23 C28 0.6(4) . . . . ?
C18 C17 C22 C21 0.8(5) . . . . ?
C18 C19 C20 C21 -2.1(7) . . . . ?
C18 C23 C24 C25 177.9(4) . . . . ?
C18 C23 C28 N2 0.2(3) . . . . ?
C18 C23 C28 C27 -177.8(3) . . . . ?
C19 C18 C23 C24 1.1(7) . . . . ?
C19 C18 C23 C28 179.8(4) . . . . ?
C19 C20 C21 C22 3.0(7) . . . . ?
C20 C21 C22 C17 -2.3(6) . . . . ?
C22 C17 C18 C19 0.0(5) . . . . ?
C22 C17 C18 C23 179.3(3) . . . . ?
C23 C18 C19 C20 -178.4(4) . . . . ?
C23 C24 C25 C26 -1.1(6) . . . . ?
C24 C23 C28 N2 179.1(3) . . . . ?
C24 C23 C28 C27 1.2(5) . . . . ?
C24 C25 C26 C27 2.4(7) . . . . ?
C25 C26 C27 C28 -1.9(6) . . . . ?
C26 C27 C28 N2 -177.3(4) . . . . ?
C26 C27 C28 C23 0.1(5) . . . . ?
C28 N2 C15 C14 110.9(4) . . . . ?
C28 N2 C15 C16 -69.9(4) . . . . ?
C28 N2 C17 C18 1.4(3) . . . . ?
C28 N2 C17 C22 -179.3(3) . . . . ?
C28 C23 C24 C25 -0.7(5) . . . . ?
C29 N4 C4 C3 -1.0(3) . . . . ?
C29 N4 C4 C36 -177.6(3) . . . . ?
C29 N4 C5 C6 -108.7(3) . . . . ?
C29 N4 C5 C14 70.6(4) . . . . ?
C29 C30 C31 C32 2.2(6) . . . . ?
C30 C29 C34 C3 179.8(3) . . . . ?
C30 C29 C34 C33 -0.2(5) . . . . ?
C30 C31 C32 C33 -1.8(7) . . . . ?
C31 C32 C33 C34 0.4(7) . . . . ?
C32 C33 C34 C3 -179.4(4) . . . . ?
C32 C33 C34 C29 0.6(6) . . . . ?
C34 C3 C4 N4 0.0(3) . . . . ?
C34 C3 C4 C36 176.9(3) . . . . ?
C34 C29 C30 C31 -1.2(5) . . . . ?
C35 C1 C2 C3 0.7(5) . . . . ?
C37 N3 C8 N1 1.5(3) . . . . ?
C37 N3 C8 C7 -177.7(3) . . . . ?
C37 C9 C10 C11 0.2(5) . . . . ?
C37 C9 C10 C44 178.5(3) . . . . ?
C37 C38 C39 C11 -3.5(5) . . . . ?
C37 C38 C39 C40 176.6(3) . . . . ?
C37 C38 C43 C42 -177.8(4) . . . . ?
C38 C39 C40 C41 1.2(7) . . . . ?
C39 C11 C12 C13 -178.8(4) . . . . ?
C39 C38 C43 C42 0.0(6) . . . . ?
C39 C40 C41 C42 0.0(8) . . . . ?
C40 C41 C42 C43 -1.3(8) . . . . ?
C41 C42 C43 C38 1.3(8) . . . . ?
C43 C38 C39 C11 178.6(4) . . . . ?
C43 C38 C39 C40 -1.2(5) . . . . ?
C44 C10 C11 C12 -0.1(5) . . . . ?
C44 C10 C11 C39 178.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_mp_mb_gn_green_0m   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.929 Why?  
RESPONSE: The crystal exhibited weak diffraction, which limited the completeness
of high-angle data collection. Multiple datasets were collected, and the 
best-quality dataset has been presented here. 
;
_vrf_PLAT939_mp_mb_gn_green_0m   
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .     600.68 Check 
RESPONSE: A large value of of S not weight  optimized S is due to the presence 
of large outliers in the data set.
;
# end Validation Reply Form
