# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_comp_20
_database_code_depnum_ccdc_archive 'CCDC 2365825'
loop_
_audit_author_name
_audit_author_address
'Dr Rajesh G Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE INDIA
India
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H22 N4'
_chemical_formula_sum            'C34 H22 N4'
_chemical_formula_weight         486.55

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   12.5223(8)
_cell_length_b                   12.3066(7)
_cell_length_c                   15.2608(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.707(2)
_cell_angle_gamma                90
_cell_volume                     2351.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.86

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            69074
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.667
_diffrn_reflns_theta_max         31.040
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7479
_reflns_number_gt                5271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0618P)²+1.3944P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct method'
_atom_sites_solution_secondary   'difference Fourier'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7479
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.64846(10) 0.54931(10) 0.38372(8) 0.0172(3) Uani 1 1 d . . . . .
N2 N 0.74110(11) 0.62513(11) 0.50230(9) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.69417(10) 0.16694(10) 0.41934(8) 0.0179(3) Uani 1 1 d . . . . .
N4 N 0.54746(11) 0.26792(11) 0.37091(9) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.73319(12) 0.38352(13) 0.31300(10) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.73719(13) 0.32876(13) 0.23302(10) 0.0204(3) Uani 1 1 d . . . . .
H2 H 0.778159 0.263945 0.229743 0.024 Uiso 1 1 calc R U . . .
C3 C 0.68372(13) 0.36485(14) 0.15750(10) 0.0215(3) Uani 1 1 d . . . . .
H3 H 0.688127 0.324246 0.104723 0.026 Uiso 1 1 calc R U . . .
C4 C 0.62415(13) 0.46001(13) 0.15957(10) 0.0203(3) Uani 1 1 d . . . . .
H4 H 0.588771 0.485959 0.108275 0.024 Uiso 1 1 calc R U . . .
C5 C 0.61731(12) 0.51669(12) 0.23841(10) 0.0172(3) Uani 1 1 d . . . . .
C6 C 0.67052(12) 0.47835(12) 0.31460(9) 0.0166(3) Uani 1 1 d . . . . .
C7 C 0.58331(12) 0.63257(12) 0.35234(10) 0.0171(3) Uani 1 1 d . . . . .
C8 C 0.54098(13) 0.72101(13) 0.39769(10) 0.0197(3) Uani 1 1 d . . . . .
H8 H 0.554722 0.731058 0.458510 0.024 Uiso 1 1 calc R U . . .
C9 C 0.47839(13) 0.79320(13) 0.35057(11) 0.0232(3) Uani 1 1 d . . . . .
H9 H 0.447916 0.853706 0.379746 0.028 Uiso 1 1 calc R U . . .
C10 C 0.45884(14) 0.77920(13) 0.26077(11) 0.0244(3) Uani 1 1 d . . . . .
H10 H 0.416793 0.831203 0.229913 0.029 Uiso 1 1 calc R U . . .
C11 C 0.49992(13) 0.69049(13) 0.21598(10) 0.0209(3) Uani 1 1 d . . . . .
H11 H 0.485936 0.681049 0.155130 0.025 Uiso 1 1 calc R U . . .
C12 C 0.56213(12) 0.61571(12) 0.26246(10) 0.0174(3) Uani 1 1 d . . . . .
C13 C 0.68248(12) 0.54200(12) 0.47278(9) 0.0161(3) Uani 1 1 d . . . . .
C14 C 0.65295(13) 0.45300(12) 0.52319(10) 0.0185(3) Uani 1 1 d . . . . .
H14 H 0.609172 0.396980 0.499421 0.022 Uiso 1 1 calc R U . . .
C15 C 0.68951(13) 0.44875(13) 0.60925(10) 0.0206(3) Uani 1 1 d . . . . .
H15 H 0.672133 0.388839 0.645654 0.025 Uiso 1 1 calc R U . . .
C16 C 0.75185(13) 0.53331(14) 0.64135(10) 0.0217(3) Uani 1 1 d . . . . .
H16 H 0.778800 0.532103 0.699806 0.026 Uiso 1 1 calc R U . . .
C17 C 0.77396(13) 0.61990(14) 0.58596(11) 0.0225(3) Uani 1 1 d . . . . .
H17 H 0.814752 0.678738 0.608810 0.027 Uiso 1 1 calc R U . . .
C18 C 0.79637(12) 0.34188(12) 0.38895(10) 0.0176(3) Uani 1 1 d . . . . .
C19 C 0.88536(13) 0.39939(13) 0.41821(10) 0.0206(3) Uani 1 1 d . . . . .
H19 H 0.900577 0.467369 0.391632 0.025 Uiso 1 1 calc R U . . .
C20 C 0.95384(13) 0.36196(13) 0.48508(11) 0.0225(3) Uani 1 1 d . . . . .
H20 H 1.014423 0.403826 0.501956 0.027 Uiso 1 1 calc R U . . .
C21 C 0.93347(13) 0.26419(13) 0.52659(10) 0.0213(3) Uani 1 1 d . . . . .
H21 H 0.980171 0.237592 0.571190 0.026 Uiso 1 1 calc R U . . .
C22 C 0.84295(12) 0.20584(12) 0.50141(10) 0.0183(3) Uani 1 1 d . . . . .
C23 C 0.77567(12) 0.24342(12) 0.43253(10) 0.0174(3) Uani 1 1 d . . . . .
C24 C 0.70784(12) 0.08298(12) 0.47997(10) 0.0180(3) Uani 1 1 d . . . . .
C25 C 0.79849(12) 0.10462(13) 0.53228(10) 0.0190(3) Uani 1 1 d . . . . .
C26 C 0.82700(14) 0.03324(14) 0.59996(11) 0.0229(3) Uani 1 1 d . . . . .
H26 H 0.887856 0.047166 0.636016 0.027 Uiso 1 1 calc R U . . .
C27 C 0.76459(14) -0.05837(14) 0.61340(11) 0.0254(3) Uani 1 1 d . . . . .
H27 H 0.782665 -0.107665 0.659136 0.031 Uiso 1 1 calc R U . . .
C28 C 0.67503(14) -0.07845(14) 0.55981(11) 0.0243(3) Uani 1 1 d . . . . .
H28 H 0.633586 -0.141771 0.569963 0.029 Uiso 1 1 calc R U . . .
C29 C 0.64515(13) -0.00912(13) 0.49273(11) 0.0213(3) Uani 1 1 d . . . . .
H29 H 0.584355 -0.023590 0.456754 0.026 Uiso 1 1 calc R U . . .
C30 C 0.60409(12) 0.17657(12) 0.36224(10) 0.0172(3) Uani 1 1 d . . . . .
C31 C 0.58070(13) 0.09495(13) 0.30238(10) 0.0218(3) Uani 1 1 d . . . . .
H31 H 0.623413 0.031327 0.299013 0.026 Uiso 1 1 calc R U . . .
C32 C 0.49275(14) 0.10956(15) 0.24765(11) 0.0253(3) Uani 1 1 d . . . . .
H32 H 0.472403 0.054710 0.206946 0.030 Uiso 1 1 calc R U . . .
C33 C 0.43467(14) 0.20556(15) 0.25309(11) 0.0266(4) Uani 1 1 d . . . . .
H33 H 0.375076 0.218289 0.215350 0.032 Uiso 1 1 calc R U . . .
C34 C 0.46547(13) 0.28172(14) 0.31441(11) 0.0240(3) Uani 1 1 d . . . . .
H34 H 0.426509 0.347858 0.316916 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.3911(19) . ?
N1 C6 1.3996(19) . ?
N1 C13 1.4222(19) . ?
N2 C13 1.3342(19) . ?
N2 C17 1.338(2) . ?
N3 C24 1.3962(19) . ?
N3 C23 1.4012(19) . ?
N3 C30 1.4217(19) . ?
N4 C30 1.337(2) . ?
N4 C34 1.343(2) . ?
C1 C2 1.396(2) . ?
C1 C6 1.407(2) . ?
C1 C18 1.486(2) . ?
C2 C3 1.398(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(2) . ?
C5 C12 1.450(2) . ?
C7 C8 1.398(2) . ?
C7 C12 1.409(2) . ?
C8 C9 1.381(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(2) . ?
C11 H11 0.9500 . ?
C13 C14 1.391(2) . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.389(2) . ?
C18 C23 1.408(2) . ?
C19 C20 1.403(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.417(2) . ?
C22 C25 1.446(2) . ?
C24 C29 1.394(2) . ?
C24 C25 1.405(2) . ?
C25 C26 1.399(2) . ?
C26 C27 1.388(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.387(2) . ?
C31 C32 1.386(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

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
C7 N1 C6 108.69(12) . . ?
C7 N1 C13 122.90(12) . . ?
C6 N1 C13 128.40(13) . . ?
C13 N2 C17 116.53(14) . . ?
C24 N3 C23 108.59(12) . . ?
C24 N3 C30 123.90(13) . . ?
C23 N3 C30 127.09(13) . . ?
C30 N4 C34 116.42(14) . . ?
C2 C1 C6 116.22(14) . . ?
C2 C1 C18 119.41(14) . . ?
C6 C1 C18 124.34(14) . . ?
C1 C2 C3 123.06(15) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C4 C3 C2 120.06(14) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 118.70(15) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 120.62(14) . . ?
C4 C5 C12 132.32(14) . . ?
C6 C5 C12 107.06(13) . . ?
N1 C6 C1 130.25(14) . . ?
N1 C6 C5 108.43(13) . . ?
C1 C6 C5 121.32(14) . . ?
N1 C7 C8 128.87(14) . . ?
N1 C7 C12 109.22(13) . . ?
C8 C7 C12 121.91(14) . . ?
C9 C8 C7 117.35(15) . . ?
C9 C8 H8 121.3 . . ?
C7 C8 H8 121.3 . . ?
C8 C9 C10 121.46(15) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 121.12(15) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 118.43(15) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C11 C12 C7 119.69(14) . . ?
C11 C12 C5 133.70(14) . . ?
C7 C12 C5 106.59(13) . . ?
N2 C13 C14 124.47(14) . . ?
N2 C13 N1 115.54(13) . . ?
C14 C13 N1 119.98(13) . . ?
C15 C14 C13 117.81(14) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C16 118.95(15) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C17 118.42(15) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
N2 C17 C16 123.77(15) . . ?
N2 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
C19 C18 C23 116.00(14) . . ?
C19 C18 C1 119.48(14) . . ?
C23 C18 C1 124.46(14) . . ?
C18 C19 C20 123.18(15) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C21 C20 C19 120.25(15) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 118.42(15) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C21 C22 C23 120.74(14) . . ?
C21 C22 C25 132.08(15) . . ?
C23 C22 C25 107.17(13) . . ?
N3 C23 C18 130.41(14) . . ?
N3 C23 C22 108.23(13) . . ?
C18 C23 C22 121.35(14) . . ?
C29 C24 N3 129.03(15) . . ?
C29 C24 C25 121.82(15) . . ?
N3 C24 C25 109.14(13) . . ?
C26 C25 C24 119.83(15) . . ?
C26 C25 C22 133.30(15) . . ?
C24 C25 C22 106.85(13) . . ?
C27 C26 C25 118.68(16) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C28 120.31(16) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 122.08(16) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C24 117.27(15) . . ?
C28 C29 H29 121.4 . . ?
C24 C29 H29 121.4 . . ?
N4 C30 C31 124.51(14) . . ?
N4 C30 N3 115.29(13) . . ?
C31 C30 N3 120.20(14) . . ?
C32 C31 C30 117.58(15) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 121.2 . . ?
C31 C32 C33 119.12(16) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 118.48(16) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
N4 C34 C33 123.78(16) . . ?
N4 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?

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
C6 C1 C2 C3 0.7(2) . . . . ?
C18 C1 C2 C3 -177.36(15) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C2 C3 C4 C5 -1.3(2) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C3 C4 C5 C12 -179.30(16) . . . . ?
C7 N1 C6 C1 179.19(15) . . . . ?
C13 N1 C6 C1 -1.8(3) . . . . ?
C7 N1 C6 C5 -0.72(17) . . . . ?
C13 N1 C6 C5 178.32(14) . . . . ?
C2 C1 C6 N1 178.48(15) . . . . ?
C18 C1 C6 N1 -3.6(3) . . . . ?
C2 C1 C6 C5 -1.6(2) . . . . ?
C18 C1 C6 C5 176.31(14) . . . . ?
C4 C5 C6 N1 -178.95(14) . . . . ?
C12 C5 C6 N1 0.81(16) . . . . ?
C4 C5 C6 C1 1.1(2) . . . . ?
C12 C5 C6 C1 -179.11(13) . . . . ?
C6 N1 C7 C8 179.68(15) . . . . ?
C13 N1 C7 C8 0.6(2) . . . . ?
C6 N1 C7 C12 0.34(17) . . . . ?
C13 N1 C7 C12 -178.76(13) . . . . ?
N1 C7 C8 C9 179.67(15) . . . . ?
C12 C7 C8 C9 -1.1(2) . . . . ?
C7 C8 C9 C10 -0.6(2) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C9 C10 C11 C12 -0.5(2) . . . . ?
C10 C11 C12 C7 -1.1(2) . . . . ?
C10 C11 C12 C5 -179.53(16) . . . . ?
N1 C7 C12 C11 -178.63(14) . . . . ?
C8 C7 C12 C11 2.0(2) . . . . ?
N1 C7 C12 C5 0.16(17) . . . . ?
C8 C7 C12 C5 -179.23(14) . . . . ?
C4 C5 C12 C11 -2.3(3) . . . . ?
C6 C5 C12 C11 177.95(17) . . . . ?
C4 C5 C12 C7 179.12(16) . . . . ?
C6 C5 C12 C7 -0.60(16) . . . . ?
C17 N2 C13 C14 1.0(2) . . . . ?
C17 N2 C13 N1 180.00(14) . . . . ?
C7 N1 C13 N2 -61.21(19) . . . . ?
C6 N1 C13 N2 119.87(16) . . . . ?
C7 N1 C13 C14 117.88(16) . . . . ?
C6 N1 C13 C14 -61.0(2) . . . . ?
N2 C13 C14 C15 -2.0(2) . . . . ?
N1 C13 C14 C15 179.00(14) . . . . ?
C13 C14 C15 C16 1.0(2) . . . . ?
C14 C15 C16 C17 0.8(2) . . . . ?
C13 N2 C17 C16 1.1(2) . . . . ?
C15 C16 C17 N2 -2.0(3) . . . . ?
C2 C1 C18 C19 109.10(17) . . . . ?
C6 C1 C18 C19 -68.8(2) . . . . ?
C2 C1 C18 C23 -67.8(2) . . . . ?
C6 C1 C18 C23 114.35(18) . . . . ?
C23 C18 C19 C20 2.0(2) . . . . ?
C1 C18 C19 C20 -175.16(14) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C19 C20 C21 C22 -1.2(2) . . . . ?
C20 C21 C22 C23 2.5(2) . . . . ?
C20 C21 C22 C25 -178.42(16) . . . . ?
C24 N3 C23 C18 -179.59(15) . . . . ?
C30 N3 C23 C18 -6.8(3) . . . . ?
C24 N3 C23 C22 1.19(17) . . . . ?
C30 N3 C23 C22 173.94(14) . . . . ?
C19 C18 C23 N3 -179.72(15) . . . . ?
C1 C18 C23 N3 -2.7(3) . . . . ?
C19 C18 C23 C22 -0.6(2) . . . . ?
C1 C18 C23 C22 176.39(14) . . . . ?
C21 C22 C23 N3 177.65(14) . . . . ?
C25 C22 C23 N3 -1.62(17) . . . . ?
C21 C22 C23 C18 -1.7(2) . . . . ?
C25 C22 C23 C18 179.08(13) . . . . ?
C23 N3 C24 C29 178.50(15) . . . . ?
C30 N3 C24 C29 5.5(2) . . . . ?
C23 N3 C24 C25 -0.28(17) . . . . ?
C30 N3 C24 C25 -173.31(13) . . . . ?
C29 C24 C25 C26 -0.8(2) . . . . ?
N3 C24 C25 C26 178.13(14) . . . . ?
C29 C24 C25 C22 -179.61(14) . . . . ?
N3 C24 C25 C22 -0.72(17) . . . . ?
C21 C22 C25 C26 3.6(3) . . . . ?
C23 C22 C25 C26 -177.19(17) . . . . ?
C21 C22 C25 C24 -177.72(17) . . . . ?
C23 C22 C25 C24 1.44(17) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
C22 C25 C26 C27 178.86(16) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C27 C28 C29 C24 -0.1(2) . . . . ?
N3 C24 C29 C28 -178.03(15) . . . . ?
C25 C24 C29 C28 0.6(2) . . . . ?
C34 N4 C30 C31 -3.0(2) . . . . ?
C34 N4 C30 N3 176.41(13) . . . . ?
C24 N3 C30 N4 120.37(16) . . . . ?
C23 N3 C30 N4 -51.3(2) . . . . ?
C24 N3 C30 C31 -60.2(2) . . . . ?
C23 N3 C30 C31 128.12(16) . . . . ?
N4 C30 C31 C32 0.3(2) . . . . ?
N3 C30 C31 C32 -179.14(14) . . . . ?
C30 C31 C32 C33 2.0(2) . . . . ?
C31 C32 C33 C34 -1.5(2) . . . . ?
C30 N4 C34 C33 3.6(2) . . . . ?
C32 C33 C34 N4 -1.4(3) . . . . ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.062



####################################################################### 
# 
# 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_comp_7
_database_code_depnum_ccdc_archive 'CCDC 2365829'
loop_
_audit_author_name
_audit_author_address
'Dr Rajesh G Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE INDIA
India
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18 N4 O2'
_chemical_formula_sum            'C28 H18 N4 O2'
_chemical_formula_weight         442.46

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.8407(10)
_cell_length_b                   8.7838(5)
_cell_length_c                   13.7388(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2153.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9753
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      31.19

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            43471
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.585
_diffrn_reflns_theta_max         31.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6034
_reflns_number_gt                5640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_max     0.810
_reflns_Friedel_fraction_full    0.995

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+0.4835P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct method'
_atom_sites_solution_secondary   'difference Fourier'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2427 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         6034
_refine_ls_number_parameters     307
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.57652(11) 1.1064(2) 0.33750(15) 0.0469(5) Uani 1 1 d . . . . .
O2 O 0.42120(8) 0.41750(17) 0.68256(11) 0.0263(3) Uani 1 1 d . . . . .
N1 N 0.42469(9) 0.69546(18) 0.40676(12) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.31002(9) 0.5690(2) 0.39110(12) 0.0242(3) Uani 1 1 d . . . . .
N3 N 0.22394(9) 0.70555(17) 0.56643(12) 0.0196(3) Uani 1 1 d . . . . .
N4 N 0.12543(9) 0.87989(19) 0.57837(13) 0.0246(3) Uani 1 1 d . . . . .
C1 C 0.34776(9) 0.8286(2) 0.54035(13) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.34046(10) 0.9701(2) 0.58643(15) 0.0233(4) Uani 1 1 d . . . . .
H2 H 0.302471 0.982737 0.634208 0.028 Uiso 1 1 calc R U . . .
C3 C 0.38695(12) 1.0931(2) 0.56466(16) 0.0258(4) Uani 1 1 d . . . . .
H3 H 0.379590 1.187604 0.596868 0.031 Uiso 1 1 calc R U . . .
C4 C 0.44363(11) 1.0788(2) 0.49669(15) 0.0234(4) Uani 1 1 d . . . . .
H4 H 0.476322 1.161540 0.483259 0.028 Uiso 1 1 calc R U . . .
C5 C 0.45177(10) 0.9400(2) 0.44817(14) 0.0212(4) Uani 1 1 d . . . . .
C6 C 0.40277(10) 0.8170(2) 0.46761(13) 0.0184(3) Uani 1 1 d . . . . .
C7 C 0.48596(10) 0.7415(2) 0.35350(15) 0.0250(4) Uani 1 1 d . . . . .
H7 H 0.511718 0.679906 0.307567 0.030 Uiso 1 1 calc R U . . .
C8 C 0.50447(10) 0.8877(2) 0.37585(15) 0.0253(4) Uani 1 1 d . . . . .
C9 C 0.56330(13) 0.9714(3) 0.32696(18) 0.0364(5) Uani 1 1 d . . . . .
H9 H 0.594203 0.916410 0.282963 0.044 Uiso 1 1 calc R U . . .
C10 C 0.38418(11) 0.5604(2) 0.38261(14) 0.0206(3) Uani 1 1 d . . . . .
C11 C 0.42269(12) 0.4355(2) 0.34718(16) 0.0283(4) Uani 1 1 d . . . . .
H11 H 0.475869 0.435017 0.343651 0.034 Uiso 1 1 calc R U . . .
C12 C 0.38092(16) 0.3110(2) 0.31699(18) 0.0357(5) Uani 1 1 d . . . . .
H12 H 0.405046 0.224058 0.290336 0.043 Uiso 1 1 calc R U . . .
C13 C 0.30395(16) 0.3148(3) 0.32609(18) 0.0382(5) Uani 1 1 d . . . . .
H13 H 0.274285 0.230380 0.306553 0.046 Uiso 1 1 calc R U . . .
C14 C 0.27084(13) 0.4441(3) 0.36423(17) 0.0335(5) Uani 1 1 d . . . . .
H14 H 0.217922 0.445133 0.371947 0.040 Uiso 1 1 calc R U . . .
C15 C 0.30036(10) 0.7018(2) 0.57338(13) 0.0186(3) Uani 1 1 d . . . . .
C16 C 0.32230(10) 0.5684(2) 0.61994(14) 0.0198(3) Uani 1 1 d . . . . .
C17 C 0.25495(10) 0.4824(2) 0.63941(13) 0.0196(3) Uani 1 1 d . . . . .
C18 C 0.19467(10) 0.5707(2) 0.60535(13) 0.0193(3) Uani 1 1 d . . . . .
C19 C 0.12010(11) 0.5214(2) 0.60939(15) 0.0238(4) Uani 1 1 d . . . . .
H19 H 0.080004 0.582979 0.586511 0.029 Uiso 1 1 calc R U . . .
C20 C 0.10788(12) 0.3782(3) 0.64851(16) 0.0269(4) Uani 1 1 d . . . . .
H20 H 0.058159 0.339863 0.651757 0.032 Uiso 1 1 calc R U . . .
C21 C 0.16696(12) 0.2886(2) 0.68341(16) 0.0272(4) Uani 1 1 d . . . . .
H21 H 0.156376 0.191166 0.710033 0.033 Uiso 1 1 calc R U . . .
C22 C 0.24049(11) 0.3389(2) 0.67997(15) 0.0233(4) Uani 1 1 d . . . . .
H22 H 0.280125 0.277678 0.704480 0.028 Uiso 1 1 calc R U . . .
C23 C 0.39906(10) 0.5347(2) 0.64339(14) 0.0215(4) Uani 1 1 d . . . . .
H23 H 0.435608 0.609164 0.627244 0.026 Uiso 1 1 calc R U . . .
C24 C 0.18100(10) 0.8255(2) 0.52348(14) 0.0201(3) Uani 1 1 d . . . . .
C25 C 0.20025(10) 0.8786(2) 0.43236(15) 0.0229(4) Uani 1 1 d . . . . .
H25 H 0.238154 0.830782 0.394618 0.028 Uiso 1 1 calc R U . . .
C26 C 0.16168(11) 1.0052(2) 0.39834(16) 0.0262(4) Uani 1 1 d . . . . .
H26 H 0.173291 1.047121 0.336408 0.031 Uiso 1 1 calc R U . . .
C27 C 0.10636(12) 1.0697(2) 0.45520(18) 0.0294(4) Uani 1 1 d . . . . .
H27 H 0.080997 1.159150 0.434594 0.035 Uiso 1 1 calc R U . . .
C28 C 0.08863(11) 1.0009(2) 0.54311(18) 0.0287(4) Uani 1 1 d . . . . .
H28 H 0.048387 1.041561 0.580168 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.218(3) . ?
O2 C23 1.227(2) . ?
N1 C7 1.376(2) . ?
N1 C6 1.412(2) . ?
N1 C10 1.428(2) . ?
N2 C10 1.330(2) . ?
N2 C14 1.353(3) . ?
N3 C15 1.367(2) . ?
N3 C18 1.401(2) . ?
N3 C24 1.430(2) . ?
N4 C24 1.334(2) . ?
N4 C28 1.340(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.404(2) . ?
C1 C15 1.470(2) . ?
C2 C3 1.394(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(3) . ?
C5 C8 1.443(3) . ?
C7 C8 1.361(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.447(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.391(2) . ?
C16 C23 1.438(3) . ?
C16 C17 1.444(3) . ?
C17 C22 1.402(3) . ?
C17 C18 1.406(3) . ?
C18 C19 1.400(2) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.379(3) . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

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
C7 N1 C6 108.21(15) . . ?
C7 N1 C10 121.51(16) . . ?
C6 N1 C10 128.74(15) . . ?
C10 N2 C14 116.35(18) . . ?
C15 N3 C18 108.96(15) . . ?
C15 N3 C24 125.50(15) . . ?
C18 N3 C24 125.51(15) . . ?
C24 N4 C28 116.35(19) . . ?
C2 C1 C6 116.78(16) . . ?
C2 C1 C15 118.62(16) . . ?
C6 C1 C15 124.55(17) . . ?
C3 C2 C1 122.35(17) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C4 C3 C2 120.66(18) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.53(18) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 120.78(17) . . ?
C4 C5 C8 132.38(18) . . ?
C6 C5 C8 106.84(17) . . ?
C1 C6 N1 132.04(17) . . ?
C1 C6 C5 120.73(17) . . ?
N1 C6 C5 107.13(16) . . ?
C8 C7 N1 110.51(17) . . ?
C8 C7 H7 124.7 . . ?
N1 C7 H7 124.7 . . ?
C7 C8 C5 107.30(17) . . ?
C7 C8 C9 123.42(19) . . ?
C5 C8 C9 129.1(2) . . ?
O1 C9 C8 125.5(2) . . ?
O1 C9 H9 117.3 . . ?
C8 C9 H9 117.3 . . ?
N2 C10 C11 124.76(18) . . ?
N2 C10 N1 115.83(17) . . ?
C11 C10 N1 119.29(17) . . ?
C10 C11 C12 117.6(2) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 118.7(2) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
N2 C14 C13 123.3(2) . . ?
N2 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
N3 C15 C16 109.45(16) . . ?
N3 C15 C1 122.28(16) . . ?
C16 C15 C1 128.17(16) . . ?
C15 C16 C23 123.02(17) . . ?
C15 C16 C17 106.96(16) . . ?
C23 C16 C17 130.01(18) . . ?
C22 C17 C18 119.16(17) . . ?
C22 C17 C16 134.19(18) . . ?
C18 C17 C16 106.63(16) . . ?
C19 C18 N3 129.10(17) . . ?
C19 C18 C17 122.91(17) . . ?
N3 C18 C17 107.95(15) . . ?
C20 C19 C18 116.45(18) . . ?
C20 C19 H19 121.8 . . ?
C18 C19 H19 121.8 . . ?
C19 C20 C21 121.66(18) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 121.48(18) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C17 118.32(18) . . ?
C21 C22 H22 120.8 . . ?
C17 C22 H22 120.8 . . ?
O2 C23 C16 125.32(18) . . ?
O2 C23 H23 117.3 . . ?
C16 C23 H23 117.3 . . ?
N4 C24 C25 125.22(18) . . ?
N4 C24 N3 115.39(17) . . ?
C25 C24 N3 119.36(16) . . ?
C24 C25 C26 116.93(18) . . ?
C24 C25 H25 121.5 . . ?
C26 C25 H25 121.5 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 118.49(19) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
N4 C28 C27 123.28(19) . . ?
N4 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?

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
C6 C1 C2 C3 -2.4(3) . . . . ?
C15 C1 C2 C3 175.15(19) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C2 C3 C4 C5 2.0(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C3 C4 C5 C8 -179.0(2) . . . . ?
C2 C1 C6 N1 -179.27(19) . . . . ?
C15 C1 C6 N1 3.4(3) . . . . ?
C2 C1 C6 C5 4.8(3) . . . . ?
C15 C1 C6 C5 -172.59(17) . . . . ?
C7 N1 C6 C1 -175.16(19) . . . . ?
C10 N1 C6 C1 19.1(3) . . . . ?
C7 N1 C6 C5 1.2(2) . . . . ?
C10 N1 C6 C5 -164.58(18) . . . . ?
C4 C5 C6 C1 -4.0(3) . . . . ?
C8 C5 C6 C1 175.62(17) . . . . ?
C4 C5 C6 N1 179.19(17) . . . . ?
C8 C5 C6 N1 -1.2(2) . . . . ?
C6 N1 C7 C8 -0.7(2) . . . . ?
C10 N1 C7 C8 166.31(17) . . . . ?
N1 C7 C8 C5 -0.1(2) . . . . ?
N1 C7 C8 C9 -175.6(2) . . . . ?
C4 C5 C8 C7 -179.7(2) . . . . ?
C6 C5 C8 C7 0.8(2) . . . . ?
C4 C5 C8 C9 -4.4(4) . . . . ?
C6 C5 C8 C9 176.1(2) . . . . ?
C7 C8 C9 O1 171.9(3) . . . . ?
C5 C8 C9 O1 -2.6(4) . . . . ?
C14 N2 C10 C11 1.2(3) . . . . ?
C14 N2 C10 N1 177.12(18) . . . . ?
C7 N1 C10 N2 -140.49(19) . . . . ?
C6 N1 C10 N2 23.6(3) . . . . ?
C7 N1 C10 C11 35.7(3) . . . . ?
C6 N1 C10 C11 -160.23(19) . . . . ?
N2 C10 C11 C12 1.0(3) . . . . ?
N1 C10 C11 C12 -174.8(2) . . . . ?
C10 C11 C12 C13 -1.9(3) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C10 N2 C14 C13 -2.5(3) . . . . ?
C12 C13 C14 N2 1.6(4) . . . . ?
C18 N3 C15 C16 -2.3(2) . . . . ?
C24 N3 C15 C16 179.62(17) . . . . ?
C18 N3 C15 C1 -178.84(16) . . . . ?
C24 N3 C15 C1 3.0(3) . . . . ?
C2 C1 C15 N3 62.9(2) . . . . ?
C6 C1 C15 N3 -119.8(2) . . . . ?
C2 C1 C15 C16 -113.0(2) . . . . ?
C6 C1 C15 C16 64.3(3) . . . . ?
N3 C15 C16 C23 -176.33(17) . . . . ?
C1 C15 C16 C23 0.0(3) . . . . ?
N3 C15 C16 C17 2.3(2) . . . . ?
C1 C15 C16 C17 178.57(18) . . . . ?
C15 C16 C17 C22 176.8(2) . . . . ?
C23 C16 C17 C22 -4.7(4) . . . . ?
C15 C16 C17 C18 -1.4(2) . . . . ?
C23 C16 C17 C18 177.06(19) . . . . ?
C15 N3 C18 C19 -176.53(19) . . . . ?
C24 N3 C18 C19 1.6(3) . . . . ?
C15 N3 C18 C17 1.3(2) . . . . ?
C24 N3 C18 C17 179.46(17) . . . . ?
C22 C17 C18 C19 -0.4(3) . . . . ?
C16 C17 C18 C19 178.08(18) . . . . ?
C22 C17 C18 N3 -178.46(17) . . . . ?
C16 C17 C18 N3 0.1(2) . . . . ?
N3 C18 C19 C20 177.06(19) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C17 -0.7(3) . . . . ?
C18 C17 C22 C21 1.0(3) . . . . ?
C16 C17 C22 C21 -177.0(2) . . . . ?
C15 C16 C23 O2 -178.46(19) . . . . ?
C17 C16 C23 O2 3.3(3) . . . . ?
C28 N4 C24 C25 -3.7(3) . . . . ?
C28 N4 C24 N3 174.44(17) . . . . ?
C15 N3 C24 N4 -128.82(19) . . . . ?
C18 N3 C24 N4 53.4(2) . . . . ?
C15 N3 C24 C25 49.4(3) . . . . ?
C18 N3 C24 C25 -128.40(19) . . . . ?
N4 C24 C25 C26 4.5(3) . . . . ?
N3 C24 C25 C26 -173.59(17) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C25 C26 C27 C28 -3.0(3) . . . . ?
C24 N4 C28 C27 -0.7(3) . . . . ?
C26 C27 C28 N4 4.0(3) . . . . ?

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
C7 H7 O2 0.95 2.26 3.195(2) 167.5 2_664 yes
C14 H14 O1 0.95 2.61 3.514(3) 160.0 4_465 yes
C25 H25 N2 0.95 2.63 3.399(3) 138.0 . yes
C27 H27 O1 0.95 2.45 3.316(3) 150.6 4_475 yes

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_comp_17
_database_code_depnum_ccdc_archive 'CCDC 2365830'
loop_
_audit_author_name
_audit_author_address
'Dr Rajesh G Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE INDIA
India
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 Cl2 N4 O2, 0.5(CH3CH2COOCH3)'
_chemical_formula_sum            'C38 H36 Cl2 N4 O3'
_chemical_formula_weight         667.61

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1994(3)
_cell_length_b                   13.5661(5)
_cell_length_c                   14.2548(5)
_cell_angle_alpha                93.7000(10)
_cell_angle_beta                 100.6210(10)
_cell_angle_gamma                107.1050(10)
_cell_volume                     1657.77(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9757
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      33.63

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.240
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6384
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            52079
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.508
_diffrn_reflns_theta_max         33.987
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             11451
_reflns_number_gt                9434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+1.1095P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct method'
_atom_sites_solution_secondary   'difference Fourier'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11451
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 1.22933(3) 0.52886(2) 0.67334(2) 0.02372(7) Uani 1 1 d . . . . .
Cl2 Cl 0.27711(4) 0.11847(3) 1.00738(2) 0.02406(7) Uani 1 1 d . . . . .
O1 O 1.00511(14) 0.30664(10) 0.33997(10) 0.0424(3) Uani 1 1 d . . . . .
O2 O 0.59323(12) 0.05946(8) 0.68883(8) 0.0291(2) Uani 1 1 d . . . . .
N1 N 0.62497(11) 0.21329(8) 0.51095(7) 0.01639(18) Uani 1 1 d . . . . .
N2 N 0.43659(12) 0.26368(8) 0.57219(7) 0.01705(19) Uani 1 1 d . . . . .
N3 N 0.62189(12) 0.38952(8) 0.76435(7) 0.01577(18) Uani 1 1 d . . . . .
N4 N 0.63863(14) 0.56046(9) 0.81166(8) 0.0225(2) Uani 1 1 d . . . . .
C1 C 0.78943(13) 0.34701(9) 0.65537(8) 0.0149(2) Uani 1 1 d . . . . .
C2 C 0.93467(14) 0.42287(9) 0.68585(9) 0.0170(2) Uani 1 1 d . . . . .
H2 H 0.958958 0.463685 0.746686 0.020 Uiso 1 1 calc R U . . .
C3 C 1.04467(13) 0.43945(9) 0.62796(9) 0.0176(2) Uani 1 1 d . . . . .
C4 C 1.01598(14) 0.38431(9) 0.53816(9) 0.0178(2) Uani 1 1 d . . . . .
H4 H 1.092714 0.396403 0.500177 0.021 Uiso 1 1 calc R U . . .
C5 C 0.86953(13) 0.30985(9) 0.50507(8) 0.0156(2) Uani 1 1 d . . . . .
C6 C 0.75708(13) 0.29273(9) 0.56271(8) 0.0146(2) Uani 1 1 d . . . . .
C7 C 0.65677(14) 0.18177(10) 0.42474(9) 0.0184(2) Uani 1 1 d . . . . .
H7 H 0.586493 0.128107 0.377383 0.022 Uiso 1 1 calc R U . . .
C8 C 0.80328(14) 0.23841(10) 0.41698(9) 0.0179(2) Uani 1 1 d . . . . .
C9 C 0.88267(15) 0.23842(11) 0.33555(10) 0.0220(2) Uani 1 1 d . . . . .
C10 C 0.81536(16) 0.15529(12) 0.24738(9) 0.0253(3) Uani 1 1 d . . . . .
C11 C 0.65463(19) 0.15755(18) 0.19456(12) 0.0419(4) Uani 1 1 d . . . . .
H11A H 0.659915 0.229191 0.184497 0.063 Uiso 1 1 calc R U . . .
H11B H 0.577535 0.130826 0.233407 0.063 Uiso 1 1 calc R U . . .
H11C H 0.624189 0.114054 0.132190 0.063 Uiso 1 1 calc R U . . .
C12 C 0.80409(18) 0.04808(12) 0.28085(12) 0.0320(3) Uani 1 1 d . . . . .
H12A H 0.779492 -0.004093 0.224615 0.048 Uiso 1 1 calc R U . . .
H12B H 0.721848 0.029158 0.317520 0.048 Uiso 1 1 calc R U . . .
H12C H 0.903751 0.050964 0.321702 0.048 Uiso 1 1 calc R U . . .
C13 C 0.92774(18) 0.17727(15) 0.17848(11) 0.0340(3) Uani 1 1 d . . . . .
H13A H 0.889938 0.122567 0.123409 0.051 Uiso 1 1 calc R U . . .
H13B H 1.031338 0.178576 0.212275 0.051 Uiso 1 1 calc R U . . .
H13C H 0.933741 0.244719 0.155749 0.051 Uiso 1 1 calc R U . . .
C14 C 0.47072(13) 0.18806(9) 0.52599(8) 0.0163(2) Uani 1 1 d . . . . .
C15 C 0.36361(16) 0.09088(11) 0.48951(11) 0.0270(3) Uani 1 1 d . . . . .
H15 H 0.392976 0.037619 0.458948 0.032 Uiso 1 1 calc R U . . .
C16 C 0.21157(18) 0.07561(13) 0.50001(13) 0.0384(4) Uani 1 1 d . . . . .
H16 H 0.133079 0.011720 0.473852 0.046 Uiso 1 1 calc R U . . .
C17 C 0.17448(17) 0.15369(14) 0.54868(12) 0.0354(4) Uani 1 1 d . . . . .
H17 H 0.071076 0.144286 0.556427 0.042 Uiso 1 1 calc R U . . .
C18 C 0.29117(15) 0.24490(11) 0.58536(10) 0.0240(3) Uani 1 1 d . . . . .
H18 H 0.267515 0.297064 0.621780 0.029 Uiso 1 1 calc R U . . .
C19 C 0.68783(13) 0.32032(9) 0.72493(8) 0.0147(2) Uani 1 1 d . . . . .
C20 C 0.64800(13) 0.22900(9) 0.76404(8) 0.0152(2) Uani 1 1 d . . . . .
C21 C 0.54927(14) 0.23897(9) 0.82843(8) 0.0158(2) Uani 1 1 d . . . . .
C22 C 0.53481(14) 0.33969(9) 0.82753(8) 0.0163(2) Uani 1 1 d . . . . .
C23 C 0.44182(15) 0.37289(10) 0.88140(9) 0.0209(2) Uani 1 1 d . . . . .
H23 H 0.431963 0.440575 0.880015 0.025 Uiso 1 1 calc R U . . .
C24 C 0.36414(16) 0.30381(11) 0.93710(10) 0.0225(2) Uani 1 1 d . . . . .
H24 H 0.299952 0.324073 0.974580 0.027 Uiso 1 1 calc R U . . .
C25 C 0.38029(15) 0.20421(10) 0.93812(9) 0.0196(2) Uani 1 1 d . . . . .
C26 C 0.47132(14) 0.17002(9) 0.88547(9) 0.0180(2) Uani 1 1 d . . . . .
H26 H 0.480992 0.102342 0.887661 0.022 Uiso 1 1 calc R U . . .
C27 C 0.68789(14) 0.13124(9) 0.74486(8) 0.0166(2) Uani 1 1 d . . . . .
C28 C 0.84010(15) 0.12058(10) 0.80059(9) 0.0199(2) Uani 1 1 d . . . . .
C29 C 0.97560(18) 0.18931(14) 0.76245(13) 0.0356(4) Uani 1 1 d . . . . .
H29A H 0.954740 0.173706 0.692275 0.053 Uiso 1 1 calc R U . . .
H29B H 1.071996 0.175528 0.790888 0.053 Uiso 1 1 calc R U . . .
H29C H 0.986694 0.262636 0.779820 0.053 Uiso 1 1 calc R U . . .
C30 C 0.8363(2) 0.00719(12) 0.78682(12) 0.0320(3) Uani 1 1 d . . . . .
H30A H 0.828293 -0.014425 0.718620 0.048 Uiso 1 1 calc R U . . .
H30B H 0.746256 -0.036725 0.808166 0.048 Uiso 1 1 calc R U . . .
H30C H 0.932083 -0.000015 0.824826 0.048 Uiso 1 1 calc R U . . .
C31 C 0.8602(2) 0.15603(14) 0.90775(10) 0.0350(4) Uani 1 1 d . . . . .
H31A H 0.863430 0.228941 0.916535 0.053 Uiso 1 1 calc R U . . .
H31B H 0.957630 0.148934 0.943494 0.053 Uiso 1 1 calc R U . . .
H31C H 0.772538 0.112902 0.931761 0.053 Uiso 1 1 calc R U . . .
C32 C 0.62795(14) 0.49002(9) 0.73904(9) 0.0165(2) Uani 1 1 d . . . . .
C33 C 0.61880(14) 0.50944(10) 0.64374(9) 0.0188(2) Uani 1 1 d . . . . .
H33 H 0.609935 0.456487 0.594073 0.023 Uiso 1 1 calc R U . . .
C34 C 0.62310(15) 0.60882(10) 0.62397(10) 0.0223(2) Uani 1 1 d . . . . .
H34 H 0.619045 0.625584 0.560053 0.027 Uiso 1 1 calc R U . . .
C35 C 0.63333(16) 0.68349(10) 0.69786(11) 0.0253(3) Uani 1 1 d . . . . .
H35 H 0.636208 0.752020 0.685791 0.030 Uiso 1 1 calc R U . . .
C36 C 0.63926(18) 0.65564(11) 0.78971(11) 0.0266(3) Uani 1 1 d . . . . .
H36 H 0.644040 0.706493 0.840215 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C3 1.7484(12) . ?
Cl2 C25 1.7530(12) . ?
O1 C9 1.2175(17) . ?
O2 C27 1.2202(15) . ?
N1 C7 1.3845(15) . ?
N1 C6 1.4068(15) . ?
N1 C14 1.4187(15) . ?
N2 C14 1.3279(16) . ?
N2 C18 1.3372(16) . ?
N3 C22 1.3914(15) . ?
N3 C19 1.3991(15) . ?
N3 C32 1.4206(15) . ?
N4 C32 1.3319(16) . ?
N4 C36 1.3467(17) . ?
C1 C2 1.3974(16) . ?
C1 C6 1.4057(16) . ?
C1 C19 1.4753(16) . ?
C2 C3 1.3975(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3798(17) . ?
C4 C5 1.4006(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.4128(16) . ?
C5 C8 1.4494(16) . ?
C7 C8 1.3696(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.4810(17) . ?
C9 C10 1.5344(19) . ?
C10 C13 1.5339(19) . ?
C10 C12 1.540(2) . ?
C10 C11 1.541(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.3920(17) . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3702(16) . ?
C20 C21 1.4316(16) . ?
C20 C27 1.4982(16) . ?
C21 C26 1.4031(16) . ?
C21 C22 1.4118(16) . ?
C22 C23 1.3958(17) . ?
C23 C24 1.3896(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.4028(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.3766(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.5286(17) . ?
C28 C30 1.5274(19) . ?
C28 C31 1.5322(19) . ?
C28 C29 1.533(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.3926(17) . ?
C33 C34 1.3858(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

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
C7 N1 C6 108.27(9) . . ?
C7 N1 C14 121.82(10) . . ?
C6 N1 C14 127.56(10) . . ?
C14 N2 C18 118.01(11) . . ?
C22 N3 C19 108.31(9) . . ?
C22 N3 C32 124.39(10) . . ?
C19 N3 C32 127.05(10) . . ?
C32 N4 C36 116.82(12) . . ?
C2 C1 C6 117.02(10) . . ?
C2 C1 C19 118.71(10) . . ?
C6 C1 C19 123.88(10) . . ?
C1 C2 C3 120.84(11) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 122.58(11) . . ?
C4 C3 Cl1 118.53(9) . . ?
C2 C3 Cl1 118.81(9) . . ?
C3 C4 C5 117.53(11) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C4 C5 C6 120.42(11) . . ?
C4 C5 C8 131.73(11) . . ?
C6 C5 C8 107.84(10) . . ?
C1 C6 N1 131.44(10) . . ?
C1 C6 C5 121.52(10) . . ?
N1 C6 C5 106.96(10) . . ?
C8 C7 N1 110.82(10) . . ?
C8 C7 H7 124.6 . . ?
N1 C7 H7 124.6 . . ?
C7 C8 C5 106.10(10) . . ?
C7 C8 C9 130.17(11) . . ?
C5 C8 C9 123.56(11) . . ?
O1 C9 C8 118.22(12) . . ?
O1 C9 C10 119.87(12) . . ?
C8 C9 C10 121.91(11) . . ?
C13 C10 C9 108.20(12) . . ?
C13 C10 C12 109.00(12) . . ?
C9 C10 C12 108.57(11) . . ?
C13 C10 C11 108.95(12) . . ?
C9 C10 C11 111.38(13) . . ?
C12 C10 C11 110.68(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 123.86(11) . . ?
N2 C14 N1 115.70(10) . . ?
C15 C14 N1 120.36(11) . . ?
C16 C15 C14 116.72(13) . . ?
C16 C15 H15 121.6 . . ?
C14 C15 H15 121.6 . . ?
C17 C16 C15 119.99(13) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 118.24(13) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
N2 C18 C17 123.02(13) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C20 C19 N3 109.38(10) . . ?
C20 C19 C1 127.10(11) . . ?
N3 C19 C1 123.47(10) . . ?
C19 C20 C21 107.33(10) . . ?
C19 C20 C27 129.90(11) . . ?
C21 C20 C27 122.72(10) . . ?
C26 C21 C22 120.18(11) . . ?
C26 C21 C20 132.44(11) . . ?
C22 C21 C20 107.38(10) . . ?
N3 C22 C23 130.88(11) . . ?
N3 C22 C21 107.57(10) . . ?
C23 C22 C21 121.52(11) . . ?
C24 C23 C22 117.90(12) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C23 C24 C25 120.14(12) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 122.82(11) . . ?
C26 C25 Cl2 118.46(10) . . ?
C24 C25 Cl2 118.71(10) . . ?
C25 C26 C21 117.43(11) . . ?
C25 C26 H26 121.3 . . ?
C21 C26 H26 121.3 . . ?
O2 C27 C20 118.78(11) . . ?
O2 C27 C28 121.44(11) . . ?
C20 C27 C28 119.64(10) . . ?
C30 C28 C27 109.59(11) . . ?
C30 C28 C31 109.56(12) . . ?
C27 C28 C31 109.49(11) . . ?
C30 C28 C29 109.92(12) . . ?
C27 C28 C29 108.73(11) . . ?
C31 C28 C29 109.54(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 C33 124.10(11) . . ?
N4 C32 N3 115.24(10) . . ?
C33 C32 N3 120.63(11) . . ?
C34 C33 C32 117.58(12) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C35 C34 C33 119.62(12) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C34 118.17(12) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
N4 C36 C35 123.69(13) . . ?
N4 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -3.17(17) . . . . ?
C19 C1 C2 C3 169.91(11) . . . . ?
C1 C2 C3 C4 1.22(19) . . . . ?
C1 C2 C3 Cl1 -175.48(9) . . . . ?
C2 C3 C4 C5 0.53(18) . . . . ?
Cl1 C3 C4 C5 177.24(9) . . . . ?
C3 C4 C5 C6 -0.20(17) . . . . ?
C3 C4 C5 C8 -178.65(12) . . . . ?
C2 C1 C6 N1 -179.99(12) . . . . ?
C19 C1 C6 N1 7.3(2) . . . . ?
C2 C1 C6 C5 3.52(17) . . . . ?
C19 C1 C6 C5 -169.18(11) . . . . ?
C7 N1 C6 C1 -176.04(12) . . . . ?
C14 N1 C6 C1 21.4(2) . . . . ?
C7 N1 C6 C5 0.84(13) . . . . ?
C14 N1 C6 C5 -161.76(11) . . . . ?
C4 C5 C6 C1 -1.89(18) . . . . ?
C8 C5 C6 C1 176.90(11) . . . . ?
C4 C5 C6 N1 -179.14(11) . . . . ?
C8 C5 C6 N1 -0.36(13) . . . . ?
C6 N1 C7 C8 -1.04(14) . . . . ?
C14 N1 C7 C8 162.76(11) . . . . ?
N1 C7 C8 C5 0.80(14) . . . . ?
N1 C7 C8 C9 -174.51(13) . . . . ?
C4 C5 C8 C7 178.34(13) . . . . ?
C6 C5 C8 C7 -0.26(14) . . . . ?
C4 C5 C8 C9 -6.0(2) . . . . ?
C6 C5 C8 C9 175.44(12) . . . . ?
C7 C8 C9 O1 169.25(15) . . . . ?
C5 C8 C9 O1 -5.3(2) . . . . ?
C7 C8 C9 C10 -11.1(2) . . . . ?
C5 C8 C9 C10 174.35(12) . . . . ?
O1 C9 C10 C13 0.8(2) . . . . ?
C8 C9 C10 C13 -178.92(13) . . . . ?
O1 C9 C10 C12 118.92(16) . . . . ?
C8 C9 C10 C12 -60.76(16) . . . . ?
O1 C9 C10 C11 -118.97(17) . . . . ?
C8 C9 C10 C11 61.35(18) . . . . ?
C18 N2 C14 C15 0.79(19) . . . . ?
C18 N2 C14 N1 177.84(11) . . . . ?
C7 N1 C14 N2 -138.50(12) . . . . ?
C6 N1 C14 N2 21.98(17) . . . . ?
C7 N1 C14 C15 38.65(18) . . . . ?
C6 N1 C14 C15 -160.87(13) . . . . ?
N2 C14 C15 C16 2.4(2) . . . . ?
N1 C14 C15 C16 -174.48(14) . . . . ?
C14 C15 C16 C17 -2.8(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C14 N2 C18 C17 -3.8(2) . . . . ?
C16 C17 C18 N2 3.4(3) . . . . ?
C22 N3 C19 C20 -1.78(13) . . . . ?
C32 N3 C19 C20 -176.17(11) . . . . ?
C22 N3 C19 C1 -179.35(10) . . . . ?
C32 N3 C19 C1 6.26(18) . . . . ?
C2 C1 C19 C20 -111.00(14) . . . . ?
C6 C1 C19 C20 61.58(17) . . . . ?
C2 C1 C19 N3 66.12(15) . . . . ?
C6 C1 C19 N3 -121.30(13) . . . . ?
N3 C19 C20 C21 1.82(13) . . . . ?
C1 C19 C20 C21 179.27(11) . . . . ?
N3 C19 C20 C27 179.30(11) . . . . ?
C1 C19 C20 C27 -3.2(2) . . . . ?
C19 C20 C21 C26 177.98(12) . . . . ?
C27 C20 C21 C26 0.3(2) . . . . ?
C19 C20 C21 C22 -1.18(13) . . . . ?
C27 C20 C21 C22 -178.88(11) . . . . ?
C19 N3 C22 C23 -176.92(13) . . . . ?
C32 N3 C22 C23 -2.3(2) . . . . ?
C19 N3 C22 C21 1.00(13) . . . . ?
C32 N3 C22 C21 175.57(10) . . . . ?
C26 C21 C22 N3 -179.18(10) . . . . ?
C20 C21 C22 N3 0.10(13) . . . . ?
C26 C21 C22 C23 -1.02(18) . . . . ?
C20 C21 C22 C23 178.26(11) . . . . ?
N3 C22 C23 C24 178.21(12) . . . . ?
C21 C22 C23 C24 0.53(19) . . . . ?
C22 C23 C24 C25 0.0(2) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C23 C24 C25 Cl2 -178.68(10) . . . . ?
C24 C25 C26 C21 -0.43(19) . . . . ?
Cl2 C25 C26 C21 178.21(9) . . . . ?
C22 C21 C26 C25 0.94(17) . . . . ?
C20 C21 C26 C25 -178.13(12) . . . . ?
C19 C20 C27 O2 -97.59(16) . . . . ?
C21 C20 C27 O2 79.55(15) . . . . ?
C19 C20 C27 C28 86.63(16) . . . . ?
C21 C20 C27 C28 -96.23(14) . . . . ?
O2 C27 C28 C30 -9.23(17) . . . . ?
C20 C27 C28 C30 166.44(11) . . . . ?
O2 C27 C28 C31 -129.42(14) . . . . ?
C20 C27 C28 C31 46.25(16) . . . . ?
O2 C27 C28 C29 110.94(15) . . . . ?
C20 C27 C28 C29 -73.40(15) . . . . ?
C36 N4 C32 C33 0.51(19) . . . . ?
C36 N4 C32 N3 -177.80(12) . . . . ?
C22 N3 C32 N4 42.20(16) . . . . ?
C19 N3 C32 N4 -144.26(12) . . . . ?
C22 N3 C32 C33 -136.17(12) . . . . ?
C19 N3 C32 C33 37.37(17) . . . . ?
N4 C32 C33 C34 0.84(19) . . . . ?
N3 C32 C33 C34 179.06(11) . . . . ?
C32 C33 C34 C35 -1.13(19) . . . . ?
C33 C34 C35 C36 0.1(2) . . . . ?
C32 N4 C36 C35 -1.6(2) . . . . ?
C34 C35 C36 N4 1.3(2) . . . . ?

# SQUEEZE RESULTS (Version = 260223)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 163 46 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The crystal structure contained disordered half ethyl acetate 
solvent molecule.PLATON/SQUEEZE was used to correct the diffraction 
data for the contribution from disordered lattice solvent molecules. 
They have been treated as a diffuse contribution to the overall 
scattering without specific atom positions. 
The solvent accessible void volume per unit cell was 164 A3 
and Electron Count/unit Cell was 46 e/A-3, estimated by PLATON. 
This electron count corresponds to three disordered dichloroethane molecules 
present in the unit cell. However, they have been included in
SFAC and UNIT instructions to get the correct molecular formula 
of the asymmetruc unit, formula weight, crystal density and F(000). 
;


_refine_diff_density_max         0.679
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.059




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl acetate'
####################################################################### 
# 
# 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_comp_26
_database_code_depnum_ccdc_archive 'CCDC 2365828'
loop_
_audit_author_name
_audit_author_address
'Dr Rajesh G Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE INDIA
India
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 N4 O'
_chemical_formula_sum            'C36 H36 N4 O'
_chemical_formula_weight         540.69

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.4599(4)
_cell_length_b                   24.1253(8)
_cell_length_c                   11.7099(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.3960(10)
_cell_angle_gamma                90
_cell_volume                     2936.58(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9766
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      32.18

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            102626
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         33.062
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10655
_reflns_number_gt                8580
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+1.5908P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct method'
_atom_sites_solution_secondary   'difference Fourier'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10655
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.13716(9) 0.64264(4) 0.47527(9) 0.0255(2) Uani 1 1 d . . . . .
N1 N 0.72483(9) 0.65355(4) 0.41626(8) 0.01623(18) Uani 1 1 d . . . . .
N2 N 0.64917(10) 0.69377(4) 0.57637(9) 0.0193(2) Uani 1 1 d . . . . .
N3 N 0.53148(9) 0.58132(4) 0.59857(8) 0.01431(17) Uani 1 1 d . . . . .
N4 N 0.73176(10) 0.55419(4) 0.68612(9) 0.01848(19) Uani 1 1 d . . . . .
C1 C 0.49349(10) 0.61632(5) 0.39308(9) 0.0145(2) Uani 1 1 d . . . . .
C2 C 0.39778(11) 0.59925(5) 0.30751(10) 0.0174(2) Uani 1 1 d . . . . .
H2 H 0.317779 0.586893 0.329383 0.021 Uiso 1 1 calc R U . . .
C3 C 0.41545(11) 0.59969(5) 0.19054(10) 0.0196(2) Uani 1 1 d . . . . .
H3 H 0.346758 0.589042 0.134899 0.024 Uiso 1 1 calc R U . . .
C4 C 0.53182(12) 0.61547(5) 0.15561(10) 0.0186(2) Uani 1 1 d . . . . .
H4 H 0.544559 0.614946 0.076545 0.022 Uiso 1 1 calc R U . . .
C5 C 0.63094(11) 0.63230(5) 0.23898(9) 0.0158(2) Uani 1 1 d . . . . .
C6 C 0.61020(10) 0.63491(5) 0.35652(9) 0.01434(19) Uani 1 1 d . . . . .
C7 C 0.81478(11) 0.66066(5) 0.33759(10) 0.0182(2) Uani 1 1 d . . . . .
H7 H 0.901217 0.672257 0.357295 0.022 Uiso 1 1 calc R U . . .
C8 C 0.76168(11) 0.64871(5) 0.22904(10) 0.0171(2) Uani 1 1 d . . . . .
C9 C 0.82263(12) 0.65248(5) 0.11924(10) 0.0188(2) Uani 1 1 d . . . . .
H9A H 0.875075 0.686707 0.121483 0.023 Uiso 1 1 calc R U . . .
H9B H 0.753462 0.656237 0.054760 0.023 Uiso 1 1 calc R U . . .
C10 C 0.90909(12) 0.60294(5) 0.09348(11) 0.0197(2) Uani 1 1 d . . . . .
C11 C 0.83984(16) 0.54812(6) 0.10694(15) 0.0333(3) Uani 1 1 d . . . . .
H11A H 0.758987 0.547706 0.055866 0.050 Uiso 1 1 calc R U . . .
H11B H 0.821462 0.543964 0.186751 0.050 Uiso 1 1 calc R U . . .
H11C H 0.894563 0.517447 0.086872 0.050 Uiso 1 1 calc R U . . .
C12 C 1.03466(14) 0.60456(7) 0.17386(13) 0.0305(3) Uani 1 1 d . . . . .
H12A H 1.089311 0.573370 0.156440 0.046 Uiso 1 1 calc R U . . .
H12B H 1.015559 0.601860 0.253722 0.046 Uiso 1 1 calc R U . . .
H12C H 1.079607 0.639473 0.162936 0.046 Uiso 1 1 calc R U . . .
C13 C 0.94014(14) 0.60877(6) -0.03069(12) 0.0272(3) Uani 1 1 d . . . . .
H13A H 0.860432 0.606473 -0.083058 0.041 Uiso 1 1 calc R U . . .
H13B H 0.998404 0.578894 -0.048157 0.041 Uiso 1 1 calc R U . . .
H13C H 0.981468 0.644664 -0.040313 0.041 Uiso 1 1 calc R U . . .
C14 C 0.74818(11) 0.67106(5) 0.53191(10) 0.0163(2) Uani 1 1 d . . . . .
C15 C 0.87050(12) 0.66498(5) 0.59124(11) 0.0205(2) Uani 1 1 d . . . . .
H15 H 0.939199 0.649284 0.555453 0.025 Uiso 1 1 calc R U . . .
C16 C 0.88792(13) 0.68266(6) 0.70409(11) 0.0238(3) Uani 1 1 d . . . . .
H16 H 0.970017 0.679641 0.747351 0.029 Uiso 1 1 calc R U . . .
C17 C 0.78527(13) 0.70481(6) 0.75399(11) 0.0235(2) Uani 1 1 d . . . . .
H17 H 0.795047 0.716462 0.831968 0.028 Uiso 1 1 calc R U . . .
C18 C 0.66825(13) 0.70949(5) 0.68711(11) 0.0227(2) Uani 1 1 d . . . . .
H18 H 0.597652 0.724585 0.721164 0.027 Uiso 1 1 calc R U . . .
C19 C 0.46120(10) 0.61217(5) 0.51192(9) 0.0144(2) Uani 1 1 d . . . . .
C20 C 0.35167(11) 0.63194(5) 0.55251(9) 0.0150(2) Uani 1 1 d . . . . .
C21 C 0.35165(11) 0.61245(5) 0.66832(9) 0.0155(2) Uani 1 1 d . . . . .
C22 C 0.46576(11) 0.58189(5) 0.69573(9) 0.0147(2) Uani 1 1 d . . . . .
C23 C 0.49278(12) 0.55505(5) 0.80154(10) 0.0183(2) Uani 1 1 d . . . . .
H23 H 0.569547 0.534252 0.819231 0.022 Uiso 1 1 calc R U . . .
C24 C 0.40304(12) 0.56003(5) 0.87954(10) 0.0209(2) Uani 1 1 d . . . . .
H24 H 0.418617 0.542062 0.951940 0.025 Uiso 1 1 calc R U . . .
C25 C 0.28969(12) 0.59095(6) 0.85427(11) 0.0217(2) Uani 1 1 d . . . . .
H25 H 0.230703 0.593991 0.910054 0.026 Uiso 1 1 calc R U . . .
C26 C 0.26289(12) 0.61704(5) 0.74918(10) 0.0193(2) Uani 1 1 d . . . . .
H26 H 0.185782 0.637676 0.732071 0.023 Uiso 1 1 calc R U . . .
C27 C 0.24253(11) 0.66455(5) 0.49199(10) 0.0165(2) Uani 1 1 d . . . . .
C28 C 0.25936(11) 0.72630(5) 0.46773(10) 0.0186(2) Uani 1 1 d . . . . .
C29 C 0.28143(15) 0.75447(6) 0.58639(12) 0.0297(3) Uani 1 1 d . . . . .
H29A H 0.290502 0.794552 0.576302 0.045 Uiso 1 1 calc R U . . .
H29B H 0.359928 0.739707 0.629159 0.045 Uiso 1 1 calc R U . . .
H29C H 0.207879 0.747076 0.629160 0.045 Uiso 1 1 calc R U . . .
C30 C 0.13643(13) 0.74890(6) 0.40121(13) 0.0271(3) Uani 1 1 d . . . . .
H30A H 0.146770 0.788578 0.386845 0.041 Uiso 1 1 calc R U . . .
H30B H 0.064005 0.743323 0.446332 0.041 Uiso 1 1 calc R U . . .
H30C H 0.119663 0.729290 0.327772 0.041 Uiso 1 1 calc R U . . .
C31 C 0.37519(12) 0.73829(6) 0.40245(12) 0.0243(3) Uani 1 1 d . . . . .
H31A H 0.364523 0.718929 0.328422 0.036 Uiso 1 1 calc R U . . .
H31B H 0.453924 0.725332 0.447795 0.036 Uiso 1 1 calc R U . . .
H31C H 0.381301 0.778270 0.389325 0.036 Uiso 1 1 calc R U . . .
C32 C 0.64828(11) 0.55212(5) 0.59161(10) 0.0149(2) Uani 1 1 d . . . . .
C33 C 0.66975(11) 0.52314(5) 0.49257(10) 0.0173(2) Uani 1 1 d . . . . .
H33 H 0.606461 0.521992 0.427791 0.021 Uiso 1 1 calc R U . . .
C34 C 0.78640(12) 0.49605(5) 0.49170(11) 0.0213(2) Uani 1 1 d . . . . .
H34 H 0.805647 0.476656 0.425113 0.026 Uiso 1 1 calc R U . . .
C35 C 0.87478(12) 0.49758(6) 0.58917(12) 0.0237(3) Uani 1 1 d . . . . .
H35 H 0.955155 0.479072 0.591020 0.028 Uiso 1 1 calc R U . . .
C36 C 0.84278(12) 0.52674(5) 0.68355(11) 0.0224(2) Uani 1 1 d . . . . .
H36 H 0.903042 0.527356 0.750527 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C27 1.2183(15) . ?
N1 C6 1.3937(14) . ?
N1 C7 1.3987(15) . ?
N1 C14 1.4137(14) . ?
N2 C14 1.3281(15) . ?
N2 C18 1.3445(16) . ?
N3 C22 1.3933(14) . ?
N3 C19 1.3993(14) . ?
N3 C32 1.4204(14) . ?
N4 C32 1.3321(15) . ?
N4 C36 1.3400(16) . ?
C1 C2 1.3972(15) . ?
C1 C6 1.4110(15) . ?
C1 C19 1.4715(15) . ?
C2 C3 1.4024(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.3802(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.4026(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.4185(15) . ?
C5 C8 1.4408(16) . ?
C7 C8 1.3601(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.5002(16) . ?
C9 C10 1.5487(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5245(19) . ?
C10 C12 1.5288(19) . ?
C10 C13 1.5311(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.3939(16) . ?
C15 C16 1.3812(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.3855(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.3823(18) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3737(15) . ?
C20 C21 1.4353(15) . ?
C20 C27 1.4981(16) . ?
C21 C26 1.4023(16) . ?
C21 C22 1.4092(16) . ?
C22 C23 1.3987(16) . ?
C23 C24 1.3858(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.4042(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.3828(18) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.5306(17) . ?
C28 C30 1.5279(17) . ?
C28 C31 1.5304(18) . ?
C28 C29 1.5408(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.3937(16) . ?
C33 C34 1.3851(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.3869(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.3823(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N1 C7 108.25(9) . . ?
C6 N1 C14 128.64(10) . . ?
C7 N1 C14 122.49(10) . . ?
C14 N2 C18 117.13(11) . . ?
C22 N3 C19 108.65(9) . . ?
C22 N3 C32 123.88(9) . . ?
C19 N3 C32 127.44(9) . . ?
C32 N4 C36 116.90(11) . . ?
C2 C1 C6 116.82(10) . . ?
C2 C1 C19 115.88(10) . . ?
C6 C1 C19 127.30(10) . . ?
C1 C2 C3 122.43(11) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 120.54(11) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.78(10) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 120.48(10) . . ?
C4 C5 C8 131.14(10) . . ?
C6 C5 C8 108.38(10) . . ?
N1 C6 C1 132.48(10) . . ?
N1 C6 C5 106.58(10) . . ?
C1 C6 C5 120.75(10) . . ?
C8 C7 N1 110.79(10) . . ?
C8 C7 H7 124.6 . . ?
N1 C7 H7 124.6 . . ?
C7 C8 C5 105.98(10) . . ?
C7 C8 C9 128.30(11) . . ?
C5 C8 C9 125.71(11) . . ?
C8 C9 C10 115.68(10) . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C12 110.12(12) . . ?
C11 C10 C13 109.35(12) . . ?
C12 C10 C13 108.89(11) . . ?
C11 C10 C9 110.79(10) . . ?
C12 C10 C9 109.92(11) . . ?
C13 C10 C9 107.72(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 124.09(11) . . ?
N2 C14 N1 116.09(10) . . ?
C15 C14 N1 119.80(11) . . ?
C16 C15 C14 117.40(12) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
C15 C16 C17 119.79(12) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 118.13(12) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
N2 C18 C17 123.39(12) . . ?
N2 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C20 C19 N3 108.95(9) . . ?
C20 C19 C1 126.28(10) . . ?
N3 C19 C1 124.37(10) . . ?
C19 C20 C21 107.53(10) . . ?
C19 C20 C27 129.76(10) . . ?
C21 C20 C27 122.59(10) . . ?
C26 C21 C22 119.68(11) . . ?
C26 C21 C20 132.99(11) . . ?
C22 C21 C20 107.29(10) . . ?
N3 C22 C23 130.49(10) . . ?
N3 C22 C21 107.56(9) . . ?
C23 C22 C21 121.76(10) . . ?
C24 C23 C22 117.31(11) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C23 C24 C25 121.68(11) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 120.80(11) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 118.76(11) . . ?
C25 C26 H26 120.6 . . ?
C21 C26 H26 120.6 . . ?
O1 C27 C20 118.45(11) . . ?
O1 C27 C28 120.87(11) . . ?
C20 C27 C28 120.11(10) . . ?
C30 C28 C31 110.25(11) . . ?
C30 C28 C27 109.53(10) . . ?
C31 C28 C27 112.98(10) . . ?
C30 C28 C29 109.60(11) . . ?
C31 C28 C29 108.65(11) . . ?
C27 C28 C29 105.71(10) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 C33 123.96(11) . . ?
N4 C32 N3 114.97(10) . . ?
C33 C32 N3 121.06(10) . . ?
C34 C33 C32 117.81(11) . . ?
C34 C33 H33 121.1 . . ?
C32 C33 H33 121.1 . . ?
C33 C34 C35 119.24(11) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 118.22(11) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
N4 C36 C35 123.85(12) . . ?
N4 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?

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
C6 C1 C2 C3 0.67(17) . . . . ?
C19 C1 C2 C3 -178.63(11) . . . . ?
C1 C2 C3 C4 2.32(19) . . . . ?
C2 C3 C4 C5 -1.50(19) . . . . ?
C3 C4 C5 C6 -2.23(18) . . . . ?
C3 C4 C5 C8 177.37(12) . . . . ?
C7 N1 C6 C1 173.15(12) . . . . ?
C14 N1 C6 C1 -15.8(2) . . . . ?
C7 N1 C6 C5 -1.64(13) . . . . ?
C14 N1 C6 C5 169.41(11) . . . . ?
C2 C1 C6 N1 -178.59(12) . . . . ?
C19 C1 C6 N1 0.6(2) . . . . ?
C2 C1 C6 C5 -4.41(16) . . . . ?
C19 C1 C6 C5 174.81(11) . . . . ?
C4 C5 C6 N1 -179.17(11) . . . . ?
C8 C5 C6 N1 1.15(13) . . . . ?
C4 C5 C6 C1 5.31(17) . . . . ?
C8 C5 C6 C1 -174.37(10) . . . . ?
C6 N1 C7 C8 1.58(14) . . . . ?
C14 N1 C7 C8 -170.14(11) . . . . ?
N1 C7 C8 C5 -0.82(14) . . . . ?
N1 C7 C8 C9 178.01(11) . . . . ?
C4 C5 C8 C7 -179.85(13) . . . . ?
C6 C5 C8 C7 -0.22(13) . . . . ?
C4 C5 C8 C9 1.3(2) . . . . ?
C6 C5 C8 C9 -179.09(11) . . . . ?
C7 C8 C9 C10 81.09(16) . . . . ?
C5 C8 C9 C10 -100.29(14) . . . . ?
C8 C9 C10 C11 49.50(15) . . . . ?
C8 C9 C10 C12 -72.43(14) . . . . ?
C8 C9 C10 C13 169.06(11) . . . . ?
C18 N2 C14 C15 -2.96(18) . . . . ?
C18 N2 C14 N1 178.39(11) . . . . ?
C6 N1 C14 N2 -29.66(17) . . . . ?
C7 N1 C14 N2 140.25(12) . . . . ?
C6 N1 C14 C15 151.63(12) . . . . ?
C7 N1 C14 C15 -38.46(17) . . . . ?
N2 C14 C15 C16 1.55(19) . . . . ?
N1 C14 C15 C16 -179.85(11) . . . . ?
C14 C15 C16 C17 0.69(19) . . . . ?
C15 C16 C17 C18 -1.3(2) . . . . ?
C14 N2 C18 C17 2.23(19) . . . . ?
C16 C17 C18 N2 -0.1(2) . . . . ?
C22 N3 C19 C20 -0.40(13) . . . . ?
C32 N3 C19 C20 177.71(11) . . . . ?
C22 N3 C19 C1 -173.55(10) . . . . ?
C32 N3 C19 C1 4.56(18) . . . . ?
C2 C1 C19 C20 -49.97(16) . . . . ?
C6 C1 C19 C20 130.81(13) . . . . ?
C2 C1 C19 N3 121.99(12) . . . . ?
C6 C1 C19 N3 -57.23(17) . . . . ?
N3 C19 C20 C21 -0.68(13) . . . . ?
C1 C19 C20 C21 172.31(11) . . . . ?
N3 C19 C20 C27 -176.66(11) . . . . ?
C1 C19 C20 C27 -3.7(2) . . . . ?
C19 C20 C21 C26 -176.28(13) . . . . ?
C27 C20 C21 C26 0.1(2) . . . . ?
C19 C20 C21 C22 1.49(13) . . . . ?
C27 C20 C21 C22 177.82(10) . . . . ?
C19 N3 C22 C23 176.27(12) . . . . ?
C32 N3 C22 C23 -1.92(19) . . . . ?
C19 N3 C22 C21 1.33(12) . . . . ?
C32 N3 C22 C21 -176.86(10) . . . . ?
C26 C21 C22 N3 176.39(10) . . . . ?
C20 C21 C22 N3 -1.72(13) . . . . ?
C26 C21 C22 C23 0.92(17) . . . . ?
C20 C21 C22 C23 -177.20(11) . . . . ?
N3 C22 C23 C24 -174.88(12) . . . . ?
C21 C22 C23 C24 -0.55(17) . . . . ?
C22 C23 C24 C25 -0.36(18) . . . . ?
C23 C24 C25 C26 0.9(2) . . . . ?
C24 C25 C26 C21 -0.53(19) . . . . ?
C22 C21 C26 C25 -0.36(18) . . . . ?
C20 C21 C26 C25 177.18(13) . . . . ?
C19 C20 C27 O1 112.95(14) . . . . ?
C21 C20 C27 O1 -62.50(16) . . . . ?
C19 C20 C27 C28 -75.65(16) . . . . ?
C21 C20 C27 C28 108.90(13) . . . . ?
O1 C27 C28 C30 -11.16(16) . . . . ?
C20 C27 C28 C30 177.65(10) . . . . ?
O1 C27 C28 C31 -134.48(12) . . . . ?
C20 C27 C28 C31 54.34(14) . . . . ?
O1 C27 C28 C29 106.83(13) . . . . ?
C20 C27 C28 C29 -64.35(13) . . . . ?
C36 N4 C32 C33 0.46(18) . . . . ?
C36 N4 C32 N3 179.40(10) . . . . ?
C22 N3 C32 N4 -39.96(15) . . . . ?
C19 N3 C32 N4 142.19(11) . . . . ?
C22 N3 C32 C33 139.01(12) . . . . ?
C19 N3 C32 C33 -38.84(17) . . . . ?
N4 C32 C33 C34 -1.68(18) . . . . ?
N3 C32 C33 C34 179.44(11) . . . . ?
C32 C33 C34 C35 1.66(18) . . . . ?
C33 C34 C35 C36 -0.55(19) . . . . ?
C32 N4 C36 C35 0.79(19) . . . . ?
C34 C35 C36 N4 -0.7(2) . . . . ?

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
C15 H15 O1 0.95 2.37 3.2800(16) 159.7 1_655 yes
C23 H23 N4 0.95 2.48 2.9713(16) 112.5 . yes

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_comp_27
_database_code_depnum_ccdc_archive 'CCDC 2365827'
loop_
_audit_author_name
_audit_author_address
'Dr Rajesh G Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE INDIA
India
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 F6 N4 O6 Pd2, 3(CLCH2CH2CL)'
_chemical_formula_sum            'C46 H46 Cl6 F6 N3 O8 Pd2'
_chemical_formula_weight         1308.36

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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1926(3)
_cell_length_b                   14.3110(4)
_cell_length_c                   15.3221(4)
_cell_angle_alpha                74.2790(10)
_cell_angle_beta                 75.9160(10)
_cell_angle_gamma                69.7240(10)
_cell_volume                     2185.49(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9430
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_F_000             1310
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.279
_shelx_estimated_absorpt_T_min   0.872
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            61959
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.967
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10805
_reflns_number_gt                9883
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+4.7298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Direct Method'
_atom_sites_solution_secondary   'Difference Fourier'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10805
_refine_ls_number_parameters     602
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.17285(2) 0.36317(2) 0.33709(2) 0.01638(5) Uani 1 1 d . . . . .
Pd2 Pd 0.32901(2) 0.14823(2) 0.36389(2) 0.01864(5) Uani 1 1 d . . . . .
F1 F -0.0862(3) 0.2577(3) 0.2004(2) 0.0446(8) Uani 0.6 1 d D U P A 1
F2 F 0.0584(5) 0.1202(3) 0.1838(4) 0.0757(14) Uani 0.65 1 d D U P A 1
F3 F 0.0745(5) 0.2637(4) 0.0957(2) 0.0580(11) Uani 0.55 1 d D U P A 1
F1' F -0.0244(8) 0.3048(5) 0.1319(6) 0.082(2) Uani 0.4 1 d D U P A 2
F2' F -0.0149(9) 0.1536(8) 0.2117(6) 0.076(2) Uani 0.35 1 d D U P A 2
F3' F 0.1352(6) 0.1837(6) 0.1067(4) 0.0730(17) Uani 0.45 1 d D U P A 2
C40 C 0.4998(5) 0.3040(4) 0.1025(3) 0.0320(10) Uani 0.6 1 d D U P B 1
F4 F 0.5114(7) 0.2426(5) 0.0498(4) 0.0655(17) Uani 0.55 1 d D U P B 1
F5 F 0.4766(8) 0.3980(6) 0.0565(7) 0.0451(18) Uani 0.55 1 d D U P B 1
F6 F 0.6177(3) 0.2871(4) 0.1206(3) 0.0648(12) Uani 0.55 1 d D U P B 1
C40' C 0.4499(9) 0.2930(7) 0.0880(6) 0.044(2) Uani 0.4 1 d D U P B 2
F4' F 0.3787(8) 0.2764(5) 0.0417(3) 0.0830(18) Uani 0.45 1 d D U P B 2
F5' F 0.4495(10) 0.3875(8) 0.0496(8) 0.046(2) Uani 0.45 1 d D U P B 2
F6' F 0.5654(7) 0.2255(6) 0.0741(6) 0.084(3) Uani 0.45 1 d D U P B 2
O1 O -0.24965(18) 0.36924(18) 0.76927(13) 0.0355(5) Uani 1 1 d . . . . .
O2 O 0.7337(2) 0.1101(2) 0.67426(17) 0.0498(6) Uani 1 1 d . . . . .
O3 O 0.09411(17) 0.32424(14) 0.24743(12) 0.0246(4) Uani 1 1 d . . . . .
O4 O 0.17856(19) 0.15405(14) 0.29123(13) 0.0283(4) Uani 1 1 d . . . . .
O5 O 0.33074(18) 0.36368(14) 0.21963(12) 0.0265(4) Uani 1 1 d . . . . .
O6 O 0.41699(19) 0.19383(15) 0.23096(12) 0.0297(4) Uani 1 1 d . . . . .
N1 N 0.26226(18) 0.39455(14) 0.42242(13) 0.0161(4) Uani 1 1 d . . . . .
N2 N 0.11691(17) 0.37110(14) 0.56068(13) 0.0150(3) Uani 1 1 d . . . . .
N3 N 0.23203(18) 0.10930(14) 0.49321(14) 0.0178(4) Uani 1 1 d . . . . .
N4 N 0.37372(18) 0.11918(15) 0.57940(13) 0.0177(4) Uani 1 1 d . . . . .
C1 C 0.1187(2) 0.09361(18) 0.49220(18) 0.0227(5) Uani 1 1 d . . . . .
H1 H 0.102985 0.089495 0.435362 0.027 Uiso 1 1 calc R U . . .
C2 C 0.0269(2) 0.08351(19) 0.56818(19) 0.0253(5) Uani 1 1 d . . . . .
H2 H -0.050139 0.072157 0.564165 0.030 Uiso 1 1 calc R U . . .
C3 C 0.0484(2) 0.0902(2) 0.65130(19) 0.0258(5) Uani 1 1 d . . . . .
H3 H -0.015445 0.086456 0.704796 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1634(2) 0.10219(19) 0.65508(17) 0.0229(5) Uani 1 1 d . . . . .
H4 H 0.180716 0.105224 0.711789 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2553(2) 0.11000(16) 0.57498(16) 0.0170(4) Uani 1 1 d . . . . .
C6 C 0.0203(2) 0.36320(16) 0.43144(15) 0.0163(4) Uani 1 1 d . . . . .
C7 C -0.0929(2) 0.35763(18) 0.41340(17) 0.0204(4) Uani 1 1 d . . . . .
H7 H -0.099131 0.359879 0.352089 0.024 Uiso 1 1 calc R U . . .
C8 C -0.1977(2) 0.34879(19) 0.48352(18) 0.0222(5) Uani 1 1 d . . . . .
H8 H -0.272285 0.343297 0.468642 0.027 Uiso 1 1 calc R U . . .
C9 C -0.1960(2) 0.34783(18) 0.57345(17) 0.0203(4) Uani 1 1 d . . . . .
H9 H -0.267526 0.340985 0.620356 0.024 Uiso 1 1 calc R U . . .
C10 C -0.0857(2) 0.35724(17) 0.59344(16) 0.0171(4) Uani 1 1 d . . . . .
C11 C 0.0193(2) 0.36435(16) 0.52208(15) 0.0150(4) Uani 1 1 d . . . . .
C12 C -0.0497(2) 0.36087(17) 0.67688(16) 0.0185(4) Uani 1 1 d . . . . .
C13 C 0.0724(2) 0.36972(17) 0.65371(15) 0.0172(4) Uani 1 1 d . . . . .
H13 H 0.119917 0.374270 0.695235 0.021 Uiso 1 1 calc R U . . .
C14 C 0.0407(3) 0.2504(2) 0.86249(18) 0.0316(6) Uani 1 1 d . . . . .
H14A H 0.061557 0.233253 0.924542 0.047 Uiso 1 1 calc R U . . .
H14B H 0.111250 0.270215 0.817688 0.047 Uiso 1 1 calc R U . . .
H14C H 0.029387 0.191130 0.849071 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0848(2) 0.3394(2) 0.85646(16) 0.0233(5) Uani 1 1 d . . . . .
C16 C -0.1357(2) 0.35780(19) 0.76717(17) 0.0222(5) Uani 1 1 d . . . . .
C17 C -0.1884(3) 0.3143(2) 0.93732(18) 0.0322(6) Uani 1 1 d . . . . .
H17A H -0.268072 0.371575 0.935286 0.048 Uiso 1 1 calc R U . . .
H17B H -0.157868 0.302287 0.995321 0.048 Uiso 1 1 calc R U . . .
H17C H -0.205448 0.253171 0.932976 0.048 Uiso 1 1 calc R U . . .
C18 C -0.0622(3) 0.4374(2) 0.86248(18) 0.0269(5) Uani 1 1 d . . . . .
H18A H -0.143328 0.493165 0.860488 0.040 Uiso 1 1 calc R U . . .
H18B H 0.002856 0.454557 0.810549 0.040 Uiso 1 1 calc R U . . .
H18C H -0.031831 0.426812 0.920247 0.040 Uiso 1 1 calc R U . . .
C19 C 0.3761(2) 0.41296(19) 0.37880(17) 0.0215(5) Uani 1 1 d . . . . .
H19 H 0.392763 0.426508 0.313501 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4676(2) 0.4130(2) 0.42398(17) 0.0233(5) Uani 1 1 d . . . . .
H20 H 0.545579 0.426261 0.390825 0.028 Uiso 1 1 calc R U . . .
C21 C 0.4437(2) 0.39312(18) 0.51954(17) 0.0212(5) Uani 1 1 d . . . . .
H21 H 0.507179 0.389122 0.552950 0.025 Uiso 1 1 calc R U . . .
C22 C 0.3273(2) 0.37935(17) 0.56501(16) 0.0182(4) Uani 1 1 d . . . . .
H22 H 0.308254 0.367874 0.630221 0.022 Uiso 1 1 calc R U . . .
C23 C 0.2367(2) 0.38235(16) 0.51443(15) 0.0149(4) Uani 1 1 d . . . . .
C24 C 0.4741(2) 0.13107(16) 0.50600(16) 0.0175(4) Uani 1 1 d . . . . .
C25 C 0.4779(2) 0.14124(17) 0.41282(17) 0.0200(4) Uani 1 1 d . . . . .
C26 C 0.5937(2) 0.14926(19) 0.35577(19) 0.0254(5) Uani 1 1 d . . . . .
H26 H 0.602695 0.153150 0.291718 0.030 Uiso 1 1 calc R U . . .
C27 C 0.6966(2) 0.1517(2) 0.3908(2) 0.0303(6) Uani 1 1 d . . . . .
H27 H 0.773105 0.158757 0.349708 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6901(2) 0.14404(19) 0.4835(2) 0.0275(5) Uani 1 1 d . . . . .
H28 H 0.759985 0.147177 0.506317 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5774(2) 0.13153(18) 0.54296(18) 0.0215(5) Uani 1 1 d . . . . .
C30 C 0.5385(2) 0.11759(19) 0.64170(18) 0.0232(5) Uani 1 1 d . . . . .
C31 C 0.4156(2) 0.11021(18) 0.65999(17) 0.0219(5) Uani 1 1 d . . . . .
H31 H 0.365990 0.100301 0.719712 0.026 Uiso 1 1 calc R U . . .
C32 C 0.6223(3) 0.1107(2) 0.7063(2) 0.0311(6) Uani 1 1 d . . . . .
C33 C 0.5500(3) -0.0002(3) 0.8523(2) 0.0399(7) Uani 1 1 d . . . . .
H33A H 0.522610 -0.006536 0.918924 0.060 Uiso 1 1 calc R U . . .
H33B H 0.630256 -0.054505 0.839755 0.060 Uiso 1 1 calc R U . . .
H33C H 0.482618 -0.005973 0.825320 0.060 Uiso 1 1 calc R U . . .
C34 C 0.6769(4) 0.1113(3) 0.8541(3) 0.0508(9) Uani 1 1 d . . . . .
H34A H 0.648608 0.103966 0.920715 0.076 Uiso 1 1 calc R U . . .
H34B H 0.691344 0.177843 0.828304 0.076 Uiso 1 1 calc R U . . .
H34C H 0.757458 0.057365 0.841411 0.076 Uiso 1 1 calc R U . . .
C35 C 0.5727(3) 0.1032(2) 0.8102(2) 0.0340(6) Uani 1 1 d D . . . .
C36 C 0.4643(9) 0.2031(7) 0.8160(6) 0.043(2) Uani 0.5 1 d D U P C 1
H36A H 0.437181 0.210579 0.880225 0.065 Uiso 0.5 1 calc R U P C 1
H36B H 0.390780 0.202674 0.792305 0.065 Uiso 0.5 1 calc R U P C 1
H36C H 0.495592 0.260243 0.779223 0.065 Uiso 0.5 1 calc R U P C 1
C36' C 0.4340(8) 0.1759(6) 0.8412(7) 0.040(2) Uani 0.5 1 d D U P C 2
H36D H 0.427336 0.245868 0.807597 0.060 Uiso 0.5 1 calc R U P C 2
H36E H 0.420719 0.173093 0.907325 0.060 Uiso 0.5 1 calc R U P C 2
H36F H 0.367955 0.153777 0.827680 0.060 Uiso 0.5 1 calc R U P C 2
C37 C 0.1141(2) 0.2330(2) 0.24660(17) 0.0251(5) Uani 1 1 d . . . . .
C38 C 0.0448(3) 0.2177(3) 0.1782(2) 0.0396(7) Uani 1 1 d D . . . .
C39 C 0.4002(3) 0.2852(2) 0.19322(17) 0.0296(6) Uani 1 1 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
Pd1 C6 1.950(2) . ?
Pd1 N1 2.0443(19) . ?
Pd1 O3 2.0780(17) . ?
Pd1 O5 2.1945(17) . ?
Pd1 Pd2 2.9366(3) . ?
Pd2 C25 1.950(2) . ?
Pd2 N3 2.047(2) . ?
Pd2 O6 2.0719(18) . ?
Pd2 O4 2.2015(18) . ?
F1 C38 1.370(4) . ?
F2 C38 1.330(5) . ?
F3 C38 1.280(5) . ?
F1' C38 1.333(7) . ?
F2' C38 1.246(8) . ?
F3' C38 1.366(6) . ?
C40 F4 1.301(6) . ?
C40 F5 1.306(9) . ?
C40 F6 1.342(7) . ?
C40 C39 1.581(5) . ?
C40' F4' 1.302(11) . ?
C40' F5' 1.320(12) . ?
C40' F6' 1.327(10) . ?
C40' C39 1.558(10) . ?
O1 C16 1.221(3) . ?
O2 C32 1.222(4) . ?
O3 C37 1.249(3) . ?
O4 C37 1.233(3) . ?
O5 C39 1.231(3) . ?
O6 C39 1.246(3) . ?
N1 C23 1.343(3) . ?
N1 C19 1.365(3) . ?
N2 C13 1.388(3) . ?
N2 C23 1.396(3) . ?
N2 C11 1.404(3) . ?
N3 C5 1.344(3) . ?
N3 C1 1.367(3) . ?
N4 C31 1.384(3) . ?
N4 C5 1.396(3) . ?
N4 C24 1.404(3) . ?
C1 C2 1.364(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(3) . ?
C4 H4 0.9500 . ?
C6 C11 1.391(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.401(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.408(3) . ?
C10 C12 1.449(3) . ?
C12 C13 1.368(3) . ?
C12 C16 1.480(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.537(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.532(3) . ?
C15 C17 1.535(3) . ?
C15 C18 1.539(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.369(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(3) . ?
C22 H22 0.9500 . ?
C24 C25 1.387(3) . ?
C24 C29 1.408(3) . ?
C25 C26 1.398(3) . ?
C26 C27 1.398(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.447(4) . ?
C30 C31 1.371(3) . ?
C30 C32 1.485(3) . ?
C31 H31 0.9500 . ?
C32 C35 1.540(4) . ?
C33 C35 1.527(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.531(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.530(8) . ?
C35 C36' 1.584(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37 C38 1.545(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Pd1 N1 91.41(8) . . ?
C6 Pd1 O3 91.56(8) . . ?
N1 Pd1 O3 176.04(7) . . ?
C6 Pd1 O5 173.35(8) . . ?
N1 Pd1 O5 95.06(7) . . ?
O3 Pd1 O5 82.04(7) . . ?
C6 Pd1 Pd2 103.45(6) . . ?
N1 Pd1 Pd2 92.61(5) . . ?
O3 Pd1 Pd2 84.15(5) . . ?
O5 Pd1 Pd2 77.82(5) . . ?
C25 Pd2 N3 91.62(9) . . ?
C25 Pd2 O6 90.95(9) . . ?
N3 Pd2 O6 176.61(8) . . ?
C25 Pd2 O4 172.38(9) . . ?
N3 Pd2 O4 95.55(7) . . ?
O6 Pd2 O4 81.98(8) . . ?
C25 Pd2 Pd1 105.61(7) . . ?
N3 Pd2 Pd1 94.49(5) . . ?
O6 Pd2 Pd1 82.69(5) . . ?
O4 Pd2 Pd1 76.44(5) . . ?
F4 C40 F5 110.8(6) . . ?
F4 C40 F6 107.3(5) . . ?
F5 C40 F6 100.7(5) . . ?
F4 C40 C39 110.3(4) . . ?
F5 C40 C39 115.4(6) . . ?
F6 C40 C39 111.8(4) . . ?
F4' C40' F5' 102.8(8) . . ?
F4' C40' F6' 105.8(9) . . ?
F5' C40' F6' 113.1(9) . . ?
F4' C40' C39 116.3(7) . . ?
F5' C40' C39 109.1(8) . . ?
F6' C40' C39 109.7(7) . . ?
C37 O3 Pd1 120.54(16) . . ?
C37 O4 Pd2 123.78(17) . . ?
C39 O5 Pd1 122.21(18) . . ?
C39 O6 Pd2 122.32(17) . . ?
C23 N1 C19 117.29(19) . . ?
C23 N1 Pd1 129.17(15) . . ?
C19 N1 Pd1 112.42(15) . . ?
C13 N2 C23 124.61(18) . . ?
C13 N2 C11 108.39(18) . . ?
C23 N2 C11 126.93(19) . . ?
C5 N3 C1 117.2(2) . . ?
C5 N3 Pd2 129.56(15) . . ?
C1 N3 Pd2 112.60(16) . . ?
C31 N4 C5 124.6(2) . . ?
C31 N4 C24 108.03(19) . . ?
C5 N4 C24 127.17(19) . . ?
C2 C1 N3 123.7(2) . . ?
C2 C1 H1 118.1 . . ?
N3 C1 H1 118.1 . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N3 C5 N4 118.7(2) . . ?
N3 C5 C4 121.5(2) . . ?
N4 C5 C4 119.8(2) . . ?
C11 C6 C7 115.6(2) . . ?
C11 C6 Pd1 122.16(16) . . ?
C7 C6 Pd1 122.21(17) . . ?
C6 C7 C8 121.6(2) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 122.1(2) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 117.9(2) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
C9 C10 C11 119.0(2) . . ?
C9 C10 C12 133.7(2) . . ?
C11 C10 C12 107.28(19) . . ?
C6 C11 N2 128.8(2) . . ?
C6 C11 C10 123.8(2) . . ?
N2 C11 C10 107.38(19) . . ?
C13 C12 C10 106.8(2) . . ?
C13 C12 C16 129.3(2) . . ?
C10 C12 C16 123.9(2) . . ?
C12 C13 N2 110.1(2) . . ?
C12 C13 H13 124.9 . . ?
N2 C13 H13 124.9 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 108.1(2) . . ?
C16 C15 C14 112.1(2) . . ?
C17 C15 C14 108.8(2) . . ?
C16 C15 C18 108.9(2) . . ?
C17 C15 C18 108.9(2) . . ?
C14 C15 C18 110.0(2) . . ?
O1 C16 C12 118.2(2) . . ?
O1 C16 C15 120.1(2) . . ?
C12 C16 C15 121.7(2) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 123.6(2) . . ?
N1 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C19 C20 C21 118.4(2) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 119.1(2) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 119.5(2) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N1 C23 N2 118.82(19) . . ?
N1 C23 C22 121.8(2) . . ?
N2 C23 C22 119.4(2) . . ?
C25 C24 N4 129.0(2) . . ?
C25 C24 C29 123.4(2) . . ?
N4 C24 C29 107.6(2) . . ?
C24 C25 C26 116.0(2) . . ?
C24 C25 Pd2 122.05(17) . . ?
C26 C25 Pd2 121.98(19) . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C26 121.7(2) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 118.1(2) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C28 C29 C24 119.2(2) . . ?
C28 C29 C30 133.4(2) . . ?
C24 C29 C30 107.4(2) . . ?
C31 C30 C29 106.4(2) . . ?
C31 C30 C32 129.4(2) . . ?
C29 C30 C32 124.2(2) . . ?
C30 C31 N4 110.6(2) . . ?
C30 C31 H31 124.7 . . ?
N4 C31 H31 124.7 . . ?
O2 C32 C30 117.5(3) . . ?
O2 C32 C35 120.6(2) . . ?
C30 C32 C35 121.9(2) . . ?
C35 C33 H33A 109.5 . . ?
C35 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C35 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 C36 122.0(5) . . ?
C33 C35 C34 108.7(3) . . ?
C36 C35 C34 104.0(4) . . ?
C33 C35 C32 109.3(2) . . ?
C36 C35 C32 103.8(4) . . ?
C34 C35 C32 108.2(3) . . ?
C33 C35 C36' 99.9(4) . . ?
C34 C35 C36' 112.5(4) . . ?
C32 C35 C36' 117.6(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36' H36D 109.5 . . ?
C35 C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35 C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
O4 C37 O3 131.0(2) . . ?
O4 C37 C38 115.2(2) . . ?
O3 C37 C38 113.7(2) . . ?
F3 C38 F2 112.5(4) . . ?
F2' C38 F1' 113.5(6) . . ?
F2' C38 F3' 106.8(6) . . ?
F1' C38 F3' 99.2(5) . . ?
F3 C38 F1 105.4(3) . . ?
F2 C38 F1 102.3(4) . . ?
F2' C38 C37 114.0(5) . . ?
F3 C38 C37 112.7(3) . . ?
F2 C38 C37 112.8(3) . . ?
F1' C38 C37 113.3(3) . . ?
F3' C38 C37 108.7(3) . . ?
F1 C38 C37 110.4(2) . . ?
O5 C39 O6 131.3(2) . . ?
O5 C39 C40' 117.7(4) . . ?
O6 C39 C40' 108.8(4) . . ?
O5 C39 C40 113.9(3) . . ?
O6 C39 C40 114.1(3) . . ?

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
C5 N3 C1 C2 3.1(3) . . . . ?
Pd2 N3 C1 C2 -168.8(2) . . . . ?
N3 C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 C4 -2.8(4) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C1 N3 C5 N4 175.9(2) . . . . ?
Pd2 N3 C5 N4 -13.8(3) . . . . ?
C1 N3 C5 C4 -4.4(3) . . . . ?
Pd2 N3 C5 C4 165.91(17) . . . . ?
C31 N4 C5 N3 -172.8(2) . . . . ?
C24 N4 C5 N3 2.0(3) . . . . ?
C31 N4 C5 C4 7.4(3) . . . . ?
C24 N4 C5 C4 -177.7(2) . . . . ?
C3 C4 C5 N3 2.2(4) . . . . ?
C3 C4 C5 N4 -178.1(2) . . . . ?
C11 C6 C7 C8 -3.0(3) . . . . ?
Pd1 C6 C7 C8 174.35(18) . . . . ?
C6 C7 C8 C9 1.7(4) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C8 C9 C10 C11 -1.7(3) . . . . ?
C8 C9 C10 C12 179.0(2) . . . . ?
C7 C6 C11 N2 -178.9(2) . . . . ?
Pd1 C6 C11 N2 3.8(3) . . . . ?
C7 C6 C11 C10 2.0(3) . . . . ?
Pd1 C6 C11 C10 -175.38(17) . . . . ?
C13 N2 C11 C6 179.9(2) . . . . ?
C23 N2 C11 C6 2.8(4) . . . . ?
C13 N2 C11 C10 -0.9(2) . . . . ?
C23 N2 C11 C10 -178.0(2) . . . . ?
C9 C10 C11 C6 0.4(3) . . . . ?
C12 C10 C11 C6 179.9(2) . . . . ?
C9 C10 C11 N2 -178.9(2) . . . . ?
C12 C10 C11 N2 0.6(2) . . . . ?
C9 C10 C12 C13 179.3(2) . . . . ?
C11 C10 C12 C13 0.0(3) . . . . ?
C9 C10 C12 C16 -2.1(4) . . . . ?
C11 C10 C12 C16 178.6(2) . . . . ?
C10 C12 C13 N2 -0.5(3) . . . . ?
C16 C12 C13 N2 -179.0(2) . . . . ?
C23 N2 C13 C12 178.1(2) . . . . ?
C11 N2 C13 C12 0.9(3) . . . . ?
C13 C12 C16 O1 166.1(3) . . . . ?
C10 C12 C16 O1 -12.2(4) . . . . ?
C13 C12 C16 C15 -14.8(4) . . . . ?
C10 C12 C16 C15 166.9(2) . . . . ?
C17 C15 C16 O1 13.1(3) . . . . ?
C14 C15 C16 O1 133.0(3) . . . . ?
C18 C15 C16 O1 -105.1(3) . . . . ?
C17 C15 C16 C12 -166.1(2) . . . . ?
C14 C15 C16 C12 -46.2(3) . . . . ?
C18 C15 C16 C12 75.8(3) . . . . ?
C23 N1 C19 C20 4.4(4) . . . . ?
Pd1 N1 C19 C20 -164.7(2) . . . . ?
N1 C19 C20 C21 0.1(4) . . . . ?
C19 C20 C21 C22 -3.3(4) . . . . ?
C20 C21 C22 C23 2.0(4) . . . . ?
C19 N1 C23 N2 175.2(2) . . . . ?
Pd1 N1 C23 N2 -17.9(3) . . . . ?
C19 N1 C23 C22 -5.6(3) . . . . ?
Pd1 N1 C23 C22 161.27(17) . . . . ?
C13 N2 C23 N1 -172.2(2) . . . . ?
C11 N2 C23 N1 4.5(3) . . . . ?
C13 N2 C23 C22 8.6(3) . . . . ?
C11 N2 C23 C22 -174.7(2) . . . . ?
C21 C22 C23 N1 2.6(3) . . . . ?
C21 C22 C23 N2 -178.3(2) . . . . ?
C31 N4 C24 C25 178.9(2) . . . . ?
C5 N4 C24 C25 3.3(4) . . . . ?
C31 N4 C24 C29 -1.3(2) . . . . ?
C5 N4 C24 C29 -176.8(2) . . . . ?
N4 C24 C25 C26 -178.4(2) . . . . ?
C29 C24 C25 C26 1.8(3) . . . . ?
N4 C24 C25 Pd2 3.5(3) . . . . ?
C29 C24 C25 Pd2 -176.31(17) . . . . ?
C24 C25 C26 C27 -2.9(4) . . . . ?
Pd2 C25 C26 C27 175.22(19) . . . . ?
C25 C26 C27 C28 1.4(4) . . . . ?
C26 C27 C28 C29 1.3(4) . . . . ?
C27 C28 C29 C24 -2.4(4) . . . . ?
C27 C28 C29 C30 177.5(3) . . . . ?
C25 C24 C29 C28 0.8(4) . . . . ?
N4 C24 C29 C28 -179.0(2) . . . . ?
C25 C24 C29 C30 -179.1(2) . . . . ?
N4 C24 C29 C30 1.1(3) . . . . ?
C28 C29 C30 C31 179.7(3) . . . . ?
C24 C29 C30 C31 -0.4(3) . . . . ?
C28 C29 C30 C32 -1.7(4) . . . . ?
C24 C29 C30 C32 178.1(2) . . . . ?
C29 C30 C31 N4 -0.4(3) . . . . ?
C32 C30 C31 N4 -178.9(2) . . . . ?
C5 N4 C31 C30 176.7(2) . . . . ?
C24 N4 C31 C30 1.1(3) . . . . ?
C31 C30 C32 O2 173.3(3) . . . . ?
C29 C30 C32 O2 -5.0(4) . . . . ?
C31 C30 C32 C35 -6.0(4) . . . . ?
C29 C30 C32 C35 175.7(2) . . . . ?
O2 C32 C35 C33 -110.2(3) . . . . ?
C30 C32 C35 C33 69.0(3) . . . . ?
O2 C32 C35 C36 118.2(5) . . . . ?
C30 C32 C35 C36 -62.6(5) . . . . ?
O2 C32 C35 C34 8.0(4) . . . . ?
C30 C32 C35 C34 -172.7(3) . . . . ?
O2 C32 C35 C36' 136.8(5) . . . . ?
C30 C32 C35 C36' -43.9(5) . . . . ?
Pd2 O4 C37 O3 -18.2(4) . . . . ?
Pd2 O4 C37 C38 162.29(19) . . . . ?
Pd1 O3 C37 O4 -1.4(4) . . . . ?
Pd1 O3 C37 C38 178.10(18) . . . . ?
O4 C37 C38 F2' 47.7(7) . . . . ?
O3 C37 C38 F2' -131.9(6) . . . . ?
O4 C37 C38 F3 -123.8(4) . . . . ?
O3 C37 C38 F3 56.6(4) . . . . ?
O4 C37 C38 F2 4.9(5) . . . . ?
O3 C37 C38 F2 -174.7(4) . . . . ?
O4 C37 C38 F1' 179.5(5) . . . . ?
O3 C37 C38 F1' 0.0(6) . . . . ?
O4 C37 C38 F3' -71.3(5) . . . . ?
O3 C37 C38 F3' 109.1(4) . . . . ?
O4 C37 C38 F1 118.7(3) . . . . ?
O3 C37 C38 F1 -60.9(4) . . . . ?
Pd1 O5 C39 O6 -15.3(4) . . . . ?
Pd1 O5 C39 C40' 145.5(4) . . . . ?
Pd1 O5 C39 C40 174.9(3) . . . . ?
Pd2 O6 C39 O5 -3.5(5) . . . . ?
Pd2 O6 C39 C40' -165.7(4) . . . . ?
Pd2 O6 C39 C40 166.2(3) . . . . ?
F4' C40' C39 O5 -91.7(7) . . . . ?
F5' C40' C39 O5 23.9(9) . . . . ?
F6' C40' C39 O5 148.3(7) . . . . ?
F4' C40' C39 O6 73.2(7) . . . . ?
F5' C40' C39 O6 -171.2(6) . . . . ?
F6' C40' C39 O6 -46.8(9) . . . . ?
F4 C40 C39 O5 -141.6(5) . . . . ?
F5 C40 C39 O5 -15.1(7) . . . . ?
F6 C40 C39 O5 99.1(4) . . . . ?
F4 C40 C39 O6 46.8(6) . . . . ?
F5 C40 C39 O6 173.3(5) . . . . ?
F6 C40 C39 O6 -72.5(5) . . . . ?



# SQUEEZE RESULTS (Version = 260223)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 151 56 ' '
2 0.300 0.482 0.843 101 59 ' '
3 0.700 0.518 0.157 101 59 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The crystal structure contained three highly disordered dichloroethane 
solvent molecules.PLATON/SQUEEZE was used to correct the diffraction 
data for the contribution from disordered lattice solvent molecules. 
They have been treated as a diffuse contribution to the overall 
scattering without specific atom positions. 
The solvent accessible void volume per unit cell was 351 A3 (16%) 
and Electron Count/unit Cell was 151 e/A-3, estimated by PLATON. 
This electron count corresponds to three disordered dichloroethane molecules 
present in the unit cell. However, they have been included in
SFAC and UNIT instructions to get the correct molecular formula 
of the asymmetruc unit, formula weight, crystal density and F(000). 
;



_refine_diff_density_max         2.144
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.084




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloroethane'
####################################################################### 
# 
# 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_comp_21
_database_code_depnum_ccdc_archive 'CCDC 2365833'
loop_
_audit_author_name
_audit_author_address
'Dr Rajesh G Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE INDIA
India
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H32 N4 O3, 0.5(C7H8)'
_chemical_formula_sum            'C39.50 H36 N4 O3'
_chemical_formula_weight         614.72

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.5909(11)
_cell_length_b                   14.0921(6)
_cell_length_c                   20.2630(9)
_cell_angle_alpha                90
_cell_angle_beta                 120.7910(10)
_cell_angle_gamma                90
_cell_volume                     6277.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.22

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             2600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            97240
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.329
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7781
_reflns_number_gt                5767
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+5.7797P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Direct Method'
_atom_sites_solution_secondary   'Difference Fourier'
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7781
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.32105(5) 0.40550(7) 0.67952(5) 0.0239(2) Uani 1 1 d . . . . .
O2 O 0.03891(5) 0.64222(8) 0.05058(6) 0.0272(2) Uani 1 1 d . . . . .
N1 N 0.23289(5) 0.40430(8) 0.41477(6) 0.0173(2) Uani 1 1 d . . . . .
N2 N 0.25379(6) 0.49221(9) 0.33305(7) 0.0253(3) Uani 1 1 d . . . . .
N3 N 0.10829(5) 0.53341(8) 0.29785(6) 0.0189(2) Uani 1 1 d . . . . .
N4 N 0.15528(6) 0.61912(9) 0.41253(7) 0.0219(3) Uani 1 1 d . . . . .
C1 C 0.12936(6) 0.32744(9) 0.36623(8) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.09498(6) 0.28107(10) 0.39203(8) 0.0210(3) Uani 1 1 d . . . . .
H2 H 0.056354 0.256090 0.355230 0.025 Uiso 1 1 calc R U . . .
C3 C 0.11526(7) 0.27006(10) 0.46981(8) 0.0221(3) Uani 1 1 d . . . . .
H3 H 0.090533 0.237463 0.484886 0.027 Uiso 1 1 calc R U . . .
C4 C 0.17114(6) 0.30612(10) 0.52555(8) 0.0201(3) Uani 1 1 d . . . . .
H4 H 0.183977 0.301557 0.578500 0.024 Uiso 1 1 calc R U . . .
C5 C 0.20803(6) 0.34920(9) 0.50213(8) 0.0174(3) Uani 1 1 d . . . . .
C6 C 0.18774(6) 0.35606(9) 0.42276(8) 0.0168(3) Uani 1 1 d . . . . .
C7 C 0.26547(6) 0.39816(10) 0.54098(8) 0.0175(3) Uani 1 1 d . . . . .
C8 C 0.27850(6) 0.42938(10) 0.48732(8) 0.0178(3) Uani 1 1 d . . . . .
C9 C 0.33761(6) 0.48016(10) 0.51883(8) 0.0210(3) Uani 1 1 d . . . . .
H9A H 0.332511 0.541992 0.493014 0.025 Uiso 1 1 calc R U . . .
H9B H 0.367810 0.441512 0.514057 0.025 Uiso 1 1 calc R U . . .
C10 C 0.35623(6) 0.49338(10) 0.60467(8) 0.0210(3) Uani 1 1 d . . . . .
C11 C 0.31373(6) 0.42612(10) 0.61646(8) 0.0188(3) Uani 1 1 d . . . . .
C12 C 0.42312(7) 0.47190(12) 0.66173(9) 0.0292(4) Uani 1 1 d . . . . .
H12A H 0.432652 0.407420 0.653013 0.044 Uiso 1 1 calc R U . . .
H12B H 0.430896 0.477034 0.714248 0.044 Uiso 1 1 calc R U . . .
H12C H 0.448730 0.517444 0.654551 0.044 Uiso 1 1 calc R U . . .
C13 C 0.34092(8) 0.59477(11) 0.61702(9) 0.0292(3) Uani 1 1 d . . . . .
H13A H 0.367148 0.639901 0.610646 0.044 Uiso 1 1 calc R U . . .
H13B H 0.347614 0.600520 0.668998 0.044 Uiso 1 1 calc R U . . .
H13C H 0.298242 0.608587 0.579312 0.044 Uiso 1 1 calc R U . . .
C14 C 0.23699(6) 0.40859(10) 0.34701(8) 0.0188(3) Uani 1 1 d . . . . .
C15 C 0.22427(6) 0.32847(11) 0.30135(8) 0.0209(3) Uani 1 1 d . . . . .
H15 H 0.213996 0.269791 0.314923 0.025 Uiso 1 1 calc R U . . .
C16 C 0.22717(7) 0.33758(12) 0.23503(8) 0.0264(3) Uani 1 1 d . . . . .
H16 H 0.217998 0.285090 0.201417 0.032 Uiso 1 1 calc R U . . .
C17 C 0.24354(7) 0.42386(13) 0.21853(9) 0.0305(4) Uani 1 1 d . . . . .
H17 H 0.245337 0.431807 0.173181 0.037 Uiso 1 1 calc R U . . .
C18 C 0.25722(8) 0.49823(12) 0.26905(9) 0.0302(4) Uani 1 1 d . . . . .
H18 H 0.269711 0.556713 0.258144 0.036 Uiso 1 1 calc R U . . .
C19 C 0.10153(6) 0.35209(10) 0.28371(8) 0.0185(3) Uani 1 1 d . . . . .
C20 C 0.08117(6) 0.28090(10) 0.22793(8) 0.0220(3) Uani 1 1 d . . . . .
H20 H 0.082862 0.216684 0.243176 0.026 Uiso 1 1 calc R U . . .
C21 C 0.05841(7) 0.30126(11) 0.15042(8) 0.0237(3) Uani 1 1 d . . . . .
H21 H 0.044042 0.250963 0.114081 0.028 Uiso 1 1 calc R U . . .
C22 C 0.05643(6) 0.39332(10) 0.12566(8) 0.0212(3) Uani 1 1 d . . . . .
H22 H 0.042650 0.406403 0.073258 0.025 Uiso 1 1 calc R U . . .
C23 C 0.07510(6) 0.46653(10) 0.17934(8) 0.0184(3) Uani 1 1 d . . . . .
C24 C 0.09520(6) 0.44579(10) 0.25731(8) 0.0180(3) Uani 1 1 d . . . . .
C25 C 0.09633(6) 0.60440(10) 0.24552(8) 0.0199(3) Uani 1 1 d . . . . .
C26 C 0.07674(6) 0.56829(10) 0.17418(8) 0.0194(3) Uani 1 1 d . . . . .
C27 C 0.05882(6) 0.64517(11) 0.11976(8) 0.0208(3) Uani 1 1 d . . . . .
C28 C 0.06615(7) 0.73864(10) 0.16409(8) 0.0226(3) Uani 1 1 d . . . . .
C29 C 0.09734(7) 0.70983(10) 0.25026(8) 0.0246(3) Uani 1 1 d . . . . .
H29A H 0.139481 0.734318 0.279988 0.030 Uiso 1 1 calc R U . . .
H29B H 0.074020 0.732936 0.273774 0.030 Uiso 1 1 calc R U . . .
C30 C 0.10396(9) 0.80950(14) 0.14946(10) 0.0421(5) Uani 1 1 d . . . . .
H30A H 0.083911 0.822751 0.094291 0.063 Uiso 1 1 calc R U . . .
H30B H 0.144448 0.782886 0.167419 0.063 Uiso 1 1 calc R U . . .
H30C H 0.107891 0.868506 0.177234 0.063 Uiso 1 1 calc R U . . .
C31 C 0.00208(8) 0.77665(13) 0.13525(10) 0.0373(4) Uani 1 1 d . . . . .
H31A H -0.018355 0.787932 0.079782 0.056 Uiso 1 1 calc R U . . .
H31B H 0.004617 0.836306 0.161601 0.056 Uiso 1 1 calc R U . . .
H31C H -0.021118 0.730085 0.145893 0.056 Uiso 1 1 calc R U . . .
C32 C 0.11473(6) 0.55209(10) 0.37108(8) 0.0182(3) Uani 1 1 d . . . . .
C33 C 0.07805(6) 0.50637(10) 0.39293(8) 0.0200(3) Uani 1 1 d . . . . .
H33 H 0.048253 0.461712 0.359938 0.024 Uiso 1 1 calc R U . . .
C34 C 0.08604(7) 0.52757(11) 0.46405(8) 0.0227(3) Uani 1 1 d . . . . .
H34 H 0.063167 0.495479 0.482189 0.027 Uiso 1 1 calc R U . . .
C35 C 0.12817(7) 0.59671(11) 0.50858(8) 0.0245(3) Uani 1 1 d . . . . .
H35 H 0.134455 0.612938 0.557641 0.029 Uiso 1 1 calc R U . . .
C36 C 0.16071(7) 0.64143(11) 0.48044(8) 0.0233(3) Uani 1 1 d . . . . .
H36 H 0.188283 0.690329 0.510375 0.028 Uiso 1 1 calc R U . . .
O3 O 0.25514(6) 0.68329(9) 0.39130(7) 0.0310(3) Uani 1 1 d . . . . .
H3A H 0.2598(9) 0.6239(15) 0.3749(11) 0.046 Uiso 1 1 d . U . . .
H3B H 0.2243(10) 0.6728(14) 0.3997(11) 0.046 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.2277(16) . ?
O2 C27 1.2228(17) . ?
N1 C8 1.3753(17) . ?
N1 C6 1.4197(17) . ?
N1 C14 1.4307(17) . ?
N2 C14 1.3334(19) . ?
N2 C18 1.3466(19) . ?
N3 C25 1.3734(18) . ?
N3 C24 1.4247(17) . ?
N3 C32 1.4310(17) . ?
N4 C32 1.3349(18) . ?
N4 C36 1.3477(18) . ?
C1 C2 1.395(2) . ?
C1 C6 1.3980(19) . ?
C1 C19 1.4848(19) . ?
C2 C3 1.393(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3941(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.4179(19) . ?
C5 C7 1.4395(19) . ?
C7 C8 1.3632(19) . ?
C7 C11 1.4441(19) . ?
C8 C9 1.4896(19) . ?
C9 C10 1.5616(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.527(2) . ?
C10 C13 1.535(2) . ?
C10 C11 1.551(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.389(2) . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3975(19) . ?
C19 C24 1.403(2) . ?
C20 C21 1.397(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.3942(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.4192(19) . ?
C23 C26 1.440(2) . ?
C25 C26 1.3631(19) . ?
C25 C29 1.488(2) . ?
C26 C27 1.443(2) . ?
C27 C28 1.551(2) . ?
C28 C30 1.522(2) . ?
C28 C31 1.528(2) . ?
C28 C29 1.557(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.385(2) . ?
C33 C34 1.381(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O3 H3A 0.93(2) . ?
O3 H3B 0.90(2) . ?

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 C6 107.22(11) . . ?
C8 N1 C14 125.17(11) . . ?
C6 N1 C14 126.40(11) . . ?
C14 N2 C18 116.56(13) . . ?
C25 N3 C24 107.01(11) . . ?
C25 N3 C32 121.89(12) . . ?
C24 N3 C32 128.72(12) . . ?
C32 N4 C36 116.62(13) . . ?
C2 C1 C6 116.27(13) . . ?
C2 C1 C19 120.05(12) . . ?
C6 C1 C19 123.40(12) . . ?
C3 C2 C1 122.36(13) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C4 C3 C2 120.79(13) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 118.54(13) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 119.81(12) . . ?
C4 C5 C7 134.63(13) . . ?
C6 C5 C7 105.44(12) . . ?
C1 C6 C5 121.80(12) . . ?
C1 C6 N1 129.46(12) . . ?
C5 C6 N1 108.37(11) . . ?
C8 C7 C5 108.46(12) . . ?
C8 C7 C11 109.33(12) . . ?
C5 C7 C11 142.21(13) . . ?
C7 C8 N1 110.46(12) . . ?
C7 C8 C9 114.98(12) . . ?
N1 C8 C9 134.55(12) . . ?
C8 C9 C10 101.47(11) . . ?
C8 C9 H9A 111.5 . . ?
C10 C9 H9A 111.5 . . ?
C8 C9 H9B 111.5 . . ?
C10 C9 H9B 111.5 . . ?
H9A C9 H9B 109.3 . . ?
C12 C10 C13 109.98(12) . . ?
C12 C10 C11 111.40(12) . . ?
C13 C10 C11 106.63(12) . . ?
C12 C10 C9 113.85(12) . . ?
C13 C10 C9 109.55(12) . . ?
C11 C10 C9 105.09(11) . . ?
O1 C11 C7 129.04(13) . . ?
O1 C11 C10 124.03(12) . . ?
C7 C11 C10 106.90(11) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 124.63(13) . . ?
N2 C14 N1 115.53(12) . . ?
C15 C14 N1 119.84(13) . . ?
C14 C15 C16 117.32(14) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
C17 C16 C15 119.23(14) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 118.84(14) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N2 C18 C17 123.37(15) . . ?
N2 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C20 C19 C24 116.42(13) . . ?
C20 C19 C1 120.55(13) . . ?
C24 C19 C1 123.02(12) . . ?
C21 C20 C19 122.01(14) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C22 C21 C20 121.16(13) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 118.49(13) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C22 C23 C24 120.02(13) . . ?
C22 C23 C26 133.74(13) . . ?
C24 C23 C26 106.17(12) . . ?
C19 C24 C23 121.58(12) . . ?
C19 C24 N3 130.45(12) . . ?
C23 C24 N3 107.91(12) . . ?
C26 C25 N3 111.25(13) . . ?
C26 C25 C29 115.21(13) . . ?
N3 C25 C29 133.45(13) . . ?
C25 C26 C23 107.66(12) . . ?
C25 C26 C27 109.30(13) . . ?
C23 C26 C27 142.51(13) . . ?
O2 C27 C26 129.30(14) . . ?
O2 C27 C28 123.29(13) . . ?
C26 C27 C28 107.36(12) . . ?
C30 C28 C31 111.13(14) . . ?
C30 C28 C27 110.19(13) . . ?
C31 C28 C27 106.75(12) . . ?
C30 C28 C29 112.19(13) . . ?
C31 C28 C29 110.72(13) . . ?
C27 C28 C29 105.58(12) . . ?
C25 C29 C28 101.89(12) . . ?
C25 C29 H29A 111.4 . . ?
C28 C29 H29A 111.4 . . ?
C25 C29 H29B 111.4 . . ?
C28 C29 H29B 111.4 . . ?
H29A C29 H29B 109.3 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 C33 124.32(13) . . ?
N4 C32 N3 114.99(12) . . ?
C33 C32 N3 120.58(12) . . ?
C34 C33 C32 118.07(13) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C33 C34 C35 118.74(14) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 118.94(13) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
N4 C36 C35 123.18(14) . . ?
N4 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
H3A O3 H3B 101.7(18) . . ?

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
C6 C1 C2 C3 4.9(2) . . . . ?
C19 C1 C2 C3 -169.29(13) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C2 C3 C4 C5 -3.4(2) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C3 C4 C5 C7 175.84(15) . . . . ?
C2 C1 C6 C5 -7.7(2) . . . . ?
C19 C1 C6 C5 166.27(13) . . . . ?
C2 C1 C6 N1 -179.83(13) . . . . ?
C19 C1 C6 N1 -5.9(2) . . . . ?
C4 C5 C6 C1 5.1(2) . . . . ?
C7 C5 C6 C1 -171.34(13) . . . . ?
C4 C5 C6 N1 178.75(12) . . . . ?
C7 C5 C6 N1 2.27(14) . . . . ?
C8 N1 C6 C1 170.76(14) . . . . ?
C14 N1 C6 C1 -21.4(2) . . . . ?
C8 N1 C6 C5 -2.20(15) . . . . ?
C14 N1 C6 C5 165.68(12) . . . . ?
C4 C5 C7 C8 -177.25(15) . . . . ?
C6 C5 C7 C8 -1.53(15) . . . . ?
C4 C5 C7 C11 2.3(3) . . . . ?
C6 C5 C7 C11 177.99(18) . . . . ?
C5 C7 C8 N1 0.19(16) . . . . ?
C11 C7 C8 N1 -179.50(11) . . . . ?
C5 C7 C8 C9 -178.80(12) . . . . ?
C11 C7 C8 C9 1.51(17) . . . . ?
C6 N1 C8 C7 1.23(15) . . . . ?
C14 N1 C8 C7 -166.83(13) . . . . ?
C6 N1 C8 C9 179.96(15) . . . . ?
C14 N1 C8 C9 11.9(2) . . . . ?
C7 C8 C9 C10 -10.26(16) . . . . ?
N1 C8 C9 C10 171.06(15) . . . . ?
C8 C9 C10 C12 136.26(13) . . . . ?
C8 C9 C10 C13 -100.14(13) . . . . ?
C8 C9 C10 C11 14.09(14) . . . . ?
C8 C7 C11 O1 -173.93(14) . . . . ?
C5 C7 C11 O1 6.6(3) . . . . ?
C8 C7 C11 C10 8.25(15) . . . . ?
C5 C7 C11 C10 -171.27(17) . . . . ?
C12 C10 C11 O1 44.13(19) . . . . ?
C13 C10 C11 O1 -75.87(17) . . . . ?
C9 C10 C11 O1 167.88(13) . . . . ?
C12 C10 C11 C7 -137.91(13) . . . . ?
C13 C10 C11 C7 102.09(13) . . . . ?
C9 C10 C11 C7 -14.16(15) . . . . ?
C18 N2 C14 C15 1.3(2) . . . . ?
C18 N2 C14 N1 -179.21(13) . . . . ?
C8 N1 C14 N2 -53.59(18) . . . . ?
C6 N1 C14 N2 140.62(14) . . . . ?
C8 N1 C14 C15 125.89(15) . . . . ?
C6 N1 C14 C15 -39.90(19) . . . . ?
N2 C14 C15 C16 -2.5(2) . . . . ?
N1 C14 C15 C16 178.08(12) . . . . ?
C14 C15 C16 C17 1.3(2) . . . . ?
C15 C16 C17 C18 0.7(2) . . . . ?
C14 N2 C18 C17 1.0(2) . . . . ?
C16 C17 C18 N2 -2.0(2) . . . . ?
C2 C1 C19 C20 -63.44(18) . . . . ?
C6 C1 C19 C20 122.81(15) . . . . ?
C2 C1 C19 C24 117.88(15) . . . . ?
C6 C1 C19 C24 -55.87(19) . . . . ?
C24 C19 C20 C21 3.0(2) . . . . ?
C1 C19 C20 C21 -175.78(13) . . . . ?
C19 C20 C21 C22 1.6(2) . . . . ?
C20 C21 C22 C23 -2.9(2) . . . . ?
C21 C22 C23 C24 -0.4(2) . . . . ?
C21 C22 C23 C26 -176.83(15) . . . . ?
C20 C19 C24 C23 -6.3(2) . . . . ?
C1 C19 C24 C23 172.41(12) . . . . ?
C20 C19 C24 N3 176.46(13) . . . . ?
C1 C19 C24 N3 -4.8(2) . . . . ?
C22 C23 C24 C19 5.2(2) . . . . ?
C26 C23 C24 C19 -177.49(12) . . . . ?
C22 C23 C24 N3 -177.04(12) . . . . ?
C26 C23 C24 N3 0.29(15) . . . . ?
C25 N3 C24 C19 177.51(14) . . . . ?
C32 N3 C24 C19 -20.1(2) . . . . ?
C25 N3 C24 C23 0.00(15) . . . . ?
C32 N3 C24 C23 162.44(13) . . . . ?
C24 N3 C25 C26 -0.31(16) . . . . ?
C32 N3 C25 C26 -164.21(12) . . . . ?
C24 N3 C25 C29 175.90(15) . . . . ?
C32 N3 C25 C29 12.0(2) . . . . ?
N3 C25 C26 C23 0.49(16) . . . . ?
C29 C25 C26 C23 -176.47(12) . . . . ?
N3 C25 C26 C27 174.13(12) . . . . ?
C29 C25 C26 C27 -2.83(18) . . . . ?
C22 C23 C26 C25 176.32(15) . . . . ?
C24 C23 C26 C25 -0.47(16) . . . . ?
C22 C23 C26 C27 6.2(3) . . . . ?
C24 C23 C26 C27 -170.58(18) . . . . ?
C25 C26 C27 O2 179.98(15) . . . . ?
C23 C26 C27 O2 -10.0(3) . . . . ?
C25 C26 C27 C28 -2.75(16) . . . . ?
C23 C26 C27 C28 167.27(18) . . . . ?
O2 C27 C28 C30 -54.36(19) . . . . ?
C26 C27 C28 C30 128.17(14) . . . . ?
O2 C27 C28 C31 66.42(18) . . . . ?
C26 C27 C28 C31 -111.06(14) . . . . ?
O2 C27 C28 C29 -175.71(13) . . . . ?
C26 C27 C28 C29 6.82(15) . . . . ?
C26 C25 C29 C28 6.93(17) . . . . ?
N3 C25 C29 C28 -169.17(15) . . . . ?
C30 C28 C29 C25 -127.89(15) . . . . ?
C31 C28 C29 C25 107.33(14) . . . . ?
C27 C28 C29 C25 -7.85(15) . . . . ?
C36 N4 C32 C33 1.1(2) . . . . ?
C36 N4 C32 N3 177.28(12) . . . . ?
C25 N3 C32 N4 -53.42(18) . . . . ?
C24 N3 C32 N4 146.45(14) . . . . ?
C25 N3 C32 C33 122.92(15) . . . . ?
C24 N3 C32 C33 -37.2(2) . . . . ?
N4 C32 C33 C34 -3.6(2) . . . . ?
N3 C32 C33 C34 -179.63(13) . . . . ?
C32 C33 C34 C35 3.1(2) . . . . ?
C33 C34 C35 C36 -0.3(2) . . . . ?
C32 N4 C36 C35 2.0(2) . . . . ?
C34 C35 C36 N4 -2.4(2) . . . . ?


# SQUEEZE RESULTS (Version = 260223)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 171 46 ' '
2 0.000 0.000 0.500 171 46 ' '
3 0.500 0.500 1.000 172 46 ' '
4 0.500 0.500 0.500 171 46 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The crystal structure contained four half occupied disordered toluene 
solvent molecules which occupy a center of inversion. 
PLATON/SQUEEZE was used to correct the diffraction 
data for the contribution from disordered lattice solvent molecules. 
They have been treated as a diffuse contribution to the overall 
scattering without specific atom positions. 
The solvent accessible void volume per unit cell was 685 A3 
and Electron Count/unit Cell was 172 e/A-3, estimated by PLATON. 
This electron count corresponds to three disordered dichloroethane molecules 
present in the unit cell. However, they have been included in
SFAC and UNIT instructions to get the correct molecular formula 
of the asymmetruc unit, formula weight, crystal density and F(000). 
;




_refine_diff_density_max         0.279
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.047




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
####################################################################### 
# 
# 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_comp_25
_database_code_depnum_ccdc_archive 'CCDC 2365831'
loop_
_audit_author_name
_audit_author_address
'Dr Rajesh G Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE INDIA
India
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H28 N4 O3'
_chemical_formula_sum            'C33 H28 N4 O3'
_chemical_formula_weight         528.59

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   13.2208(6)
_cell_length_b                   16.2811(8)
_cell_length_c                   13.3170(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.094(2)
_cell_angle_gamma                90
_cell_volume                     2595.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9689
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6236
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            65679
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.819
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6403
_reflns_number_gt                5431
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+2.1616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct method'
_atom_sites_solution_secondary   'difference Fourier'
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6403
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.24977(10) 0.50957(7) 0.90959(9) 0.0302(3) Uani 1 1 d . . . . .
O2 O 0.43071(11) 0.10056(7) 0.30144(10) 0.0326(3) Uani 1 1 d . . . . .
N1 N 0.40874(10) 0.37660(7) 0.70459(9) 0.0180(2) Uani 1 1 d . . . . .
N2 N 0.56367(10) 0.36058(8) 0.66541(10) 0.0208(2) Uani 1 1 d . . . . .
N3 N 0.27579(9) 0.25854(7) 0.48327(9) 0.0174(2) Uani 1 1 d . . . . .
N4 N 0.20795(10) 0.23679(8) 0.61610(10) 0.0208(2) Uani 1 1 d . . . . .
C1 C 0.32577(11) 0.45068(8) 0.51860(11) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.26221(12) 0.51931(9) 0.46628(12) 0.0210(3) Uani 1 1 d . . . . .
H2 H 0.248479 0.530414 0.391557 0.025 Uiso 1 1 calc R U . . .
C3 C 0.21813(12) 0.57222(9) 0.51986(13) 0.0236(3) Uani 1 1 d . . . . .
H3 H 0.178016 0.619568 0.482075 0.028 Uiso 1 1 calc R U . . .
C4 C 0.23171(12) 0.55703(9) 0.62689(13) 0.0224(3) Uani 1 1 d . . . . .
H4 H 0.198025 0.591548 0.661601 0.027 Uiso 1 1 calc R U . . .
C5 C 0.29658(11) 0.48928(9) 0.68291(11) 0.0190(3) Uani 1 1 d . . . . .
C6 C 0.34831(11) 0.44004(8) 0.63049(11) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.38911(12) 0.38432(9) 0.79670(11) 0.0207(3) Uani 1 1 d . . . . .
C8 C 0.32245(12) 0.45097(9) 0.78794(12) 0.0205(3) Uani 1 1 d . . . . .
C9 C 0.30297(12) 0.45734(9) 0.88592(12) 0.0233(3) Uani 1 1 d . . . . .
C10 C 0.36230(14) 0.38413(10) 0.96183(12) 0.0274(3) Uani 1 1 d . . . . .
C11 C 0.42466(14) 0.33774(11) 0.90222(13) 0.0294(3) Uani 1 1 d . . . . .
H11A H 0.506638 0.340196 0.945957 0.035 Uiso 1 1 calc R U . . .
H11B H 0.400963 0.279571 0.888386 0.035 Uiso 1 1 calc R U . . .
C12 C 0.44128(19) 0.41642(13) 1.07487(14) 0.0451(5) Uani 1 1 d . . . . .
H12A H 0.500564 0.448673 1.067893 0.068 Uiso 1 1 calc R U . . .
H12B H 0.474445 0.370164 1.125284 0.068 Uiso 1 1 calc R U . . .
H12C H 0.399884 0.451282 1.104481 0.068 Uiso 1 1 calc R U . . .
C13 C 0.27224(19) 0.32998(12) 0.97173(19) 0.0447(5) Uani 1 1 d . . . . .
H13A H 0.223555 0.307834 0.898639 0.067 Uiso 1 1 calc R U . . .
H13B H 0.227751 0.362865 0.999907 0.067 Uiso 1 1 calc R U . . .
H13C H 0.307769 0.284610 1.022993 0.067 Uiso 1 1 calc R U . . .
C14 C 0.49022(11) 0.32387(9) 0.69445(10) 0.0172(3) Uani 1 1 d . . . . .
C15 C 0.48819(12) 0.24048(9) 0.71483(11) 0.0202(3) Uani 1 1 d . . . . .
H15 H 0.433622 0.217603 0.735438 0.024 Uiso 1 1 calc R U . . .
C16 C 0.56905(12) 0.19188(9) 0.70392(12) 0.0228(3) Uani 1 1 d . . . . .
H16 H 0.571854 0.134563 0.718206 0.027 Uiso 1 1 calc R U . . .
C17 C 0.64543(12) 0.22776(10) 0.67204(12) 0.0240(3) Uani 1 1 d . . . . .
H17 H 0.700957 0.195557 0.663061 0.029 Uiso 1 1 calc R U . . .
C18 C 0.63946(12) 0.31161(10) 0.65343(12) 0.0243(3) Uani 1 1 d . . . . .
H18 H 0.691903 0.335841 0.630930 0.029 Uiso 1 1 calc R U . . .
C19 C 0.36156(11) 0.39258(9) 0.45427(11) 0.0184(3) Uani 1 1 d . . . . .
C20 C 0.42619(12) 0.42187(9) 0.40191(11) 0.0210(3) Uani 1 1 d . . . . .
H20 H 0.438184 0.479339 0.401010 0.025 Uiso 1 1 calc R U . . .
C21 C 0.47395(12) 0.36930(10) 0.35063(12) 0.0234(3) Uani 1 1 d . . . . .
H21 H 0.517882 0.391809 0.316483 0.028 Uiso 1 1 calc R U . . .
C22 C 0.45833(12) 0.28545(10) 0.34883(12) 0.0230(3) Uani 1 1 d . . . . .
H22 H 0.493617 0.249920 0.316830 0.028 Uiso 1 1 calc R U . . .
C23 C 0.38931(11) 0.25401(9) 0.39524(11) 0.0198(3) Uani 1 1 d . . . . .
C24 C 0.33965(11) 0.30780(9) 0.44507(10) 0.0176(3) Uani 1 1 d . . . . .
C25 C 0.28835(12) 0.17768(9) 0.46123(11) 0.0204(3) Uani 1 1 d . . . . .
H25 H 0.255235 0.132447 0.481121 0.024 Uiso 1 1 calc R U . . .
C26 C 0.35554(12) 0.17162(9) 0.40641(12) 0.0215(3) Uani 1 1 d . . . . .
C27 C 0.20125(11) 0.28258(8) 0.53033(11) 0.0168(3) Uani 1 1 d . . . . .
C28 C 0.12707(11) 0.34707(9) 0.48564(11) 0.0194(3) Uani 1 1 d . . . . .
H28 H 0.121925 0.375181 0.421130 0.023 Uiso 1 1 calc R U . . .
C29 C 0.06072(12) 0.36893(9) 0.53870(13) 0.0233(3) Uani 1 1 d . . . . .
H29 H 0.011213 0.414353 0.512980 0.028 Uiso 1 1 calc R U . . .
C30 C 0.06721(13) 0.32401(10) 0.62951(13) 0.0255(3) Uani 1 1 d . . . . .
H30 H 0.023165 0.338257 0.667688 0.031 Uiso 1 1 calc R U . . .
C31 C 0.37944(13) 0.09753(10) 0.36020(13) 0.0262(3) Uani 1 1 d . . . . .
C32 C 0.3367(2) 0.01640(11) 0.38116(18) 0.0435(5) Uani 1 1 d . . . . .
H32A H 0.261699 0.006247 0.322788 0.065 Uiso 1 1 calc R U . . .
H32B H 0.333533 0.018002 0.453351 0.065 Uiso 1 1 calc R U . . .
H32C H 0.386975 -0.027736 0.380953 0.065 Uiso 1 1 calc R U . . .
C33 C 0.13963(13) 0.25774(10) 0.66320(12) 0.0245(3) Uani 1 1 d . . . . .
H33 H 0.141109 0.225219 0.723037 0.029 Uiso 1 1 calc R U . . .
O3 O 0.52818(11) -0.02863(8) 0.22628(11) 0.0338(3) Uani 1 1 d . . . . .
H3A H 0.490(2) 0.0148(15) 0.245(2) 0.051 Uiso 1 1 d . U . . .
H3B H 0.597(2) -0.0286(15) 0.280(2) 0.051 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.2270(18) . ?
O2 C31 1.2345(18) . ?
N1 C7 1.3631(17) . ?
N1 C6 1.4178(17) . ?
N1 C14 1.4280(17) . ?
N2 C14 1.3298(18) . ?
N2 C18 1.3418(19) . ?
N3 C25 1.3741(18) . ?
N3 C24 1.4068(17) . ?
N3 C27 1.4286(17) . ?
N4 C27 1.3350(18) . ?
N4 C33 1.3438(19) . ?
C1 C2 1.3942(19) . ?
C1 C6 1.4008(18) . ?
C1 C19 1.4821(19) . ?
C2 C3 1.394(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.4152(19) . ?
C5 C8 1.4340(19) . ?
C7 C8 1.371(2) . ?
C7 C11 1.487(2) . ?
C8 C9 1.4369(19) . ?
C9 C10 1.544(2) . ?
C10 C12 1.516(2) . ?
C10 C13 1.532(3) . ?
C10 C11 1.560(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.3870(19) . ?
C15 C16 1.386(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3961(19) . ?
C19 C24 1.405(2) . ?
C20 C21 1.401(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.4170(19) . ?
C23 C26 1.441(2) . ?
C25 C26 1.372(2) . ?
C25 H25 0.9500 . ?
C26 C31 1.449(2) . ?
C27 C28 1.3869(19) . ?
C28 C29 1.386(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(2) . ?
C29 H29 0.9500 . ?
C30 C33 1.385(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.509(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
O3 H3A 0.96(3) . ?
O3 H3B 0.89(3) . ?

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
C7 N1 C6 107.04(11) . . ?
C7 N1 C14 125.43(12) . . ?
C6 N1 C14 126.67(11) . . ?
C14 N2 C18 116.21(13) . . ?
C25 N3 C24 108.88(11) . . ?
C25 N3 C27 121.63(12) . . ?
C24 N3 C27 129.34(12) . . ?
C27 N4 C33 116.35(13) . . ?
C2 C1 C6 116.23(13) . . ?
C2 C1 C19 119.68(12) . . ?
C6 C1 C19 124.05(12) . . ?
C3 C2 C1 122.25(13) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C2 121.20(13) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.19(13) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 119.84(13) . . ?
C4 C5 C8 134.44(13) . . ?
C6 C5 C8 105.63(12) . . ?
C1 C6 C5 121.69(12) . . ?
C1 C6 N1 129.29(12) . . ?
C5 C6 N1 108.47(11) . . ?
N1 C7 C8 110.92(12) . . ?
N1 C7 C11 134.35(13) . . ?
C8 C7 C11 114.72(13) . . ?
C7 C8 C5 107.82(12) . . ?
C7 C8 C9 109.64(13) . . ?
C5 C8 C9 142.54(14) . . ?
O1 C9 C8 128.79(14) . . ?
O1 C9 C10 123.65(13) . . ?
C8 C9 C10 107.56(12) . . ?
C12 C10 C13 110.32(16) . . ?
C12 C10 C9 109.08(14) . . ?
C13 C10 C9 107.63(14) . . ?
C12 C10 C11 112.51(15) . . ?
C13 C10 C11 111.29(14) . . ?
C9 C10 C11 105.77(12) . . ?
C7 C11 C10 102.15(12) . . ?
C7 C11 H11A 111.3 . . ?
C10 C11 H11A 111.3 . . ?
C7 C11 H11B 111.3 . . ?
C10 C11 H11B 111.3 . . ?
H11A C11 H11B 109.2 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 125.02(13) . . ?
N2 C14 N1 115.50(12) . . ?
C15 C14 N1 119.47(12) . . ?
C16 C15 C14 117.29(13) . . ?
C16 C15 H15 121.4 . . ?
C14 C15 H15 121.4 . . ?
C17 C16 C15 119.21(14) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 118.62(14) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N2 C18 C17 123.62(14) . . ?
N2 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C20 C19 C24 116.05(13) . . ?
C20 C19 C1 118.94(13) . . ?
C24 C19 C1 124.95(12) . . ?
C19 C20 C21 122.18(14) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 121.19(13) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 118.40(14) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C22 C23 C24 119.97(13) . . ?
C22 C23 C26 132.47(13) . . ?
C24 C23 C26 107.55(12) . . ?
C19 C24 N3 131.43(12) . . ?
C19 C24 C23 121.91(13) . . ?
N3 C24 C23 106.58(12) . . ?
C26 C25 N3 110.29(13) . . ?
C26 C25 H25 124.9 . . ?
N3 C25 H25 124.9 . . ?
C25 C26 C23 106.67(13) . . ?
C25 C26 C31 126.38(14) . . ?
C23 C26 C31 126.74(13) . . ?
N4 C27 C28 124.62(13) . . ?
N4 C27 N3 114.50(12) . . ?
C28 C27 N3 120.86(12) . . ?
C29 C28 C27 117.44(13) . . ?
C29 C28 H28 121.3 . . ?
C27 C28 H28 121.3 . . ?
C30 C29 C28 119.44(14) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C33 118.21(14) . . ?
C29 C30 H30 120.9 . . ?
C33 C30 H30 120.9 . . ?
O2 C31 C26 120.88(15) . . ?
O2 C31 C32 120.13(14) . . ?
C26 C31 C32 118.94(14) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C30 123.76(14) . . ?
N4 C33 H33 118.1 . . ?
C30 C33 H33 118.1 . . ?
H3A O3 H3B 105(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -3.4(2) . . . . ?
C19 C1 C2 C3 174.40(13) . . . . ?
C1 C2 C3 C4 -2.7(2) . . . . ?
C2 C3 C4 C5 3.5(2) . . . . ?
C3 C4 C5 C6 1.7(2) . . . . ?
C3 C4 C5 C8 -174.50(15) . . . . ?
C2 C1 C6 C5 8.64(19) . . . . ?
C19 C1 C6 C5 -169.03(13) . . . . ?
C2 C1 C6 N1 179.19(13) . . . . ?
C19 C1 C6 N1 1.5(2) . . . . ?
C4 C5 C6 C1 -8.0(2) . . . . ?
C8 C5 C6 C1 169.15(12) . . . . ?
C4 C5 C6 N1 179.70(12) . . . . ?
C8 C5 C6 N1 -3.15(15) . . . . ?
C7 N1 C6 C1 -168.25(14) . . . . ?
C14 N1 C6 C1 22.0(2) . . . . ?
C7 N1 C6 C5 3.28(15) . . . . ?
C14 N1 C6 C5 -166.50(12) . . . . ?
C6 N1 C7 C8 -2.10(16) . . . . ?
C14 N1 C7 C8 167.84(13) . . . . ?
C6 N1 C7 C11 178.73(17) . . . . ?
C14 N1 C7 C11 -11.3(3) . . . . ?
N1 C7 C8 C5 0.12(17) . . . . ?
C11 C7 C8 C5 179.47(13) . . . . ?
N1 C7 C8 C9 179.81(12) . . . . ?
C11 C7 C8 C9 -0.84(19) . . . . ?
C4 C5 C8 C7 178.43(15) . . . . ?
C6 C5 C8 C7 1.89(16) . . . . ?
C4 C5 C8 C9 -1.1(3) . . . . ?
C6 C5 C8 C9 -177.63(19) . . . . ?
C7 C8 C9 O1 178.29(16) . . . . ?
C5 C8 C9 O1 -2.2(3) . . . . ?
C7 C8 C9 C10 -1.83(17) . . . . ?
C5 C8 C9 C10 177.69(19) . . . . ?
O1 C9 C10 C12 -55.3(2) . . . . ?
C8 C9 C10 C12 124.84(15) . . . . ?
O1 C9 C10 C13 64.4(2) . . . . ?
C8 C9 C10 C13 -115.46(15) . . . . ?
O1 C9 C10 C11 -176.52(15) . . . . ?
C8 C9 C10 C11 3.59(17) . . . . ?
N1 C7 C11 C10 -177.83(16) . . . . ?
C8 C7 C11 C10 3.02(18) . . . . ?
C12 C10 C11 C7 -122.81(16) . . . . ?
C13 C10 C11 C7 112.79(16) . . . . ?
C9 C10 C11 C7 -3.81(16) . . . . ?
C18 N2 C14 C15 1.3(2) . . . . ?
C18 N2 C14 N1 -178.75(12) . . . . ?
C7 N1 C14 N2 -124.06(15) . . . . ?
C6 N1 C14 N2 43.92(18) . . . . ?
C7 N1 C14 C15 55.87(19) . . . . ?
C6 N1 C14 C15 -136.15(14) . . . . ?
N2 C14 C15 C16 -0.1(2) . . . . ?
N1 C14 C15 C16 -179.98(12) . . . . ?
C14 C15 C16 C17 -1.0(2) . . . . ?
C15 C16 C17 C18 0.8(2) . . . . ?
C14 N2 C18 C17 -1.5(2) . . . . ?
C16 C17 C18 N2 0.5(2) . . . . ?
C2 C1 C19 C20 58.60(18) . . . . ?
C6 C1 C19 C20 -123.80(14) . . . . ?
C2 C1 C19 C24 -124.36(15) . . . . ?
C6 C1 C19 C24 53.2(2) . . . . ?
C24 C19 C20 C21 -4.88(19) . . . . ?
C1 C19 C20 C21 172.43(13) . . . . ?
C19 C20 C21 C22 0.5(2) . . . . ?
C20 C21 C22 C23 2.8(2) . . . . ?
C21 C22 C23 C24 -1.6(2) . . . . ?
C21 C22 C23 C26 179.65(15) . . . . ?
C20 C19 C24 N3 -177.59(13) . . . . ?
C1 C19 C24 N3 5.3(2) . . . . ?
C20 C19 C24 C23 6.08(19) . . . . ?
C1 C19 C24 C23 -171.04(12) . . . . ?
C25 N3 C24 C19 -174.89(14) . . . . ?
C27 N3 C24 C19 9.6(2) . . . . ?
C25 N3 C24 C23 1.85(14) . . . . ?
C27 N3 C24 C23 -173.63(12) . . . . ?
C22 C23 C24 C19 -3.0(2) . . . . ?
C26 C23 C24 C19 176.03(12) . . . . ?
C22 C23 C24 N3 179.86(12) . . . . ?
C26 C23 C24 N3 -1.09(14) . . . . ?
C24 N3 C25 C26 -1.95(16) . . . . ?
C27 N3 C25 C26 173.95(12) . . . . ?
N3 C25 C26 C23 1.23(16) . . . . ?
N3 C25 C26 C31 -173.78(14) . . . . ?
C22 C23 C26 C25 178.83(15) . . . . ?
C24 C23 C26 C25 -0.05(15) . . . . ?
C22 C23 C26 C31 -6.2(3) . . . . ?
C24 C23 C26 C31 174.93(14) . . . . ?
C33 N4 C27 C28 -2.3(2) . . . . ?
C33 N4 C27 N3 179.60(12) . . . . ?
C25 N3 C27 N4 45.83(17) . . . . ?
C24 N3 C27 N4 -139.19(13) . . . . ?
C25 N3 C27 C28 -132.33(14) . . . . ?
C24 N3 C27 C28 42.65(19) . . . . ?
N4 C27 C28 C29 4.7(2) . . . . ?
N3 C27 C28 C29 -177.37(12) . . . . ?
C27 C28 C29 C30 -2.9(2) . . . . ?
C28 C29 C30 C33 -0.7(2) . . . . ?
C25 C26 C31 O2 171.59(15) . . . . ?
C23 C26 C31 O2 -2.4(2) . . . . ?
C25 C26 C31 C32 -6.0(2) . . . . ?
C23 C26 C31 C32 179.97(16) . . . . ?
C27 N4 C33 C30 -1.8(2) . . . . ?
C29 C30 C33 N4 3.3(2) . . . . ?

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
C25 H25 O1 0.95 2.49 3.3822(19) 156.2 2_546 yes
C28 H28 O3 0.95 2.63 3.3704(19) 134.6 2 yes
C32 H32B O1 0.98 2.50 3.433(2) 158.2 2_546 yes
O3 H3A O2 0.96(3) 1.90(3) 2.8602(17) 172(2) . yes
O3 H3B O1 0.89(3) 2.05(3) 2.9278(18) 171(2) 4_665 yes

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_comp_28
_database_code_depnum_ccdc_archive 'CCDC 2365826'
loop_
_audit_author_name
_audit_author_address
'Dr Rajesh G Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE INDIA
India
;
_audit_update_record             
;
2024-06-26 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_comp_28             
;
PROBLEM: Check Calcd Resid. Dens.  1.17Ang From O11             3.65 eA-3  
RESPONSE: This is due to the disordered DMSO solvent molecule. 
;
_vrf_PLAT232_comp_28             
;
PROBLEM: Hirshfeld Test Diff (M-X)  Pd3      --O8       .       13.5 s.u.  
RESPONSE: The presence of solvent molecules in the lattice contributes considerably
to the thermal parameters of the neighbouring group of atoms. This error could be 
because of it and not due to the wrong assignment of the scattering type.
 
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H57 F9 N6 O9 Pd3 1.50(CH3SOCH3)'
_chemical_formula_sum            'C66 H66 F9 N6 O10.50 Pd3 S1.50'
_chemical_formula_weight         1649.53

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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   15.9963(7)
_cell_length_b                   21.8997(12)
_cell_length_c                   20.1858(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.029(2)
_cell_angle_gamma                90
_cell_volume                     7071.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9665
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.64

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             3324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.882
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5656
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            174764
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13864
_reflns_number_gt                11404
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+55.1808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Direct Method'
_atom_sites_solution_secondary   'Difference Fourier'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13864
_refine_ls_number_parameters     978
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.34417(3) 0.66215(2) 0.42998(2) 0.02167(11) Uani 1 1 d . . . . .
Pd2 Pd 0.14703(2) 0.47687(2) 0.18868(2) 0.01881(11) Uani 1 1 d . . . . .
Pd3 Pd -0.04377(3) 0.74600(2) 0.29898(2) 0.02295(11) Uani 1 1 d D . . . .
F1 F 0.4083(4) 0.47783(18) 0.5421(2) 0.0671(15) Uani 1 1 d . . . . .
F2 F 0.3539(3) 0.5157(2) 0.6303(2) 0.0541(11) Uani 1 1 d . . . . .
F3 F 0.4847(2) 0.5228(2) 0.6127(2) 0.0529(11) Uani 1 1 d . . . . .
F4 F -0.0387(10) 0.3091(8) 0.2499(9) 0.079(4) Uani 0.4 1 d . U P A 1
F5 F -0.1216(7) 0.3802(5) 0.2450(6) 0.061(3) Uani 0.5 1 d . U P A 1
F6 F -0.1118(11) 0.3148(9) 0.1643(9) 0.091(5) Uani 0.4 1 d . U P A 1
F4' F -0.0404(6) 0.3364(5) 0.2761(5) 0.073(3) Uani 0.6 1 d . U P A 2
F5' F -0.1330(7) 0.3837(5) 0.2052(7) 0.069(3) Uani 0.5 1 d . U P A 2
F6' F -0.0837(6) 0.2926(3) 0.1924(5) 0.059(2) Uani 0.6 1 d . U P A 2
O1 O 0.2340(3) 0.66469(17) 0.48020(19) 0.0278(9) Uani 1 1 d . . . . .
O2 O 0.3748(3) 0.58399(18) 0.48979(19) 0.0282(9) Uani 1 1 d . . . . .
O3 O 0.4052(5) 0.6323(2) 0.5845(3) 0.075(2) Uani 1 1 d . . . . .
O4 O 0.1719(2) 0.45273(16) 0.28387(18) 0.0208(8) Uani 1 1 d . . . . .
O5 O 0.0393(2) 0.42037(17) 0.2057(2) 0.0282(9) Uani 1 1 d . . . . .
O6 O 0.0107(3) 0.3673(2) 0.1129(2) 0.0490(13) Uani 1 1 d . . . . .
O7 O -0.0849(3) 0.65943(17) 0.3117(2) 0.0293(9) Uani 1 1 d . U . . .
N1 N 0.4557(3) 0.6512(2) 0.3828(2) 0.0241(10) Uani 1 1 d . . . . .
N2 N 0.3874(3) 0.5861(2) 0.3075(2) 0.0211(9) Uani 1 1 d . . . . .
N3 N 0.1179(3) 0.4969(2) 0.0931(2) 0.0214(9) Uani 1 1 d . . . . .
N4 N 0.0466(3) 0.58431(19) 0.1300(2) 0.0180(9) Uani 1 1 d . . . . .
N5 N -0.0093(3) 0.83573(19) 0.2958(2) 0.0218(9) Uani 1 1 d . . . . .
N6 N 0.1172(3) 0.80812(19) 0.3474(2) 0.0223(9) Uani 1 1 d . . . . .
C1 C 0.5260(4) 0.6798(3) 0.4048(3) 0.0300(13) Uani 1 1 d . . . . .
C2 C 0.6012(4) 0.6729(3) 0.3714(3) 0.0362(15) Uani 1 1 d . . . . .
H2 H 0.650272 0.691867 0.388197 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6053(4) 0.6389(3) 0.3145(4) 0.0372(15) Uani 1 1 d . . . . .
H3 H 0.656382 0.635520 0.290778 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5332(4) 0.6094(3) 0.2916(3) 0.0293(12) Uani 1 1 d . . . . .
H4 H 0.534122 0.585165 0.252602 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4612(3) 0.6167(2) 0.3277(3) 0.0233(11) Uani 1 1 d . . . . .
C6 C 0.5173(4) 0.7198(3) 0.4642(3) 0.0407(16) Uani 1 1 d . . . . .
H6A H 0.481213 0.754579 0.453363 0.061 Uiso 1 1 calc R U . . .
H6B H 0.572564 0.734748 0.477524 0.061 Uiso 1 1 calc R U . . .
H6C H 0.492491 0.696464 0.500594 0.061 Uiso 1 1 calc R U . . .
C7 C 0.3957(4) 0.5875(3) 0.5493(3) 0.0347(14) Uani 1 1 d . . . . .
C8 C 0.4110(4) 0.5250(3) 0.5828(3) 0.0361(14) Uani 1 1 d . . . . .
C9 C 0.3447(3) 0.5450(2) 0.3454(3) 0.0209(11) Uani 1 1 d . . . . .
H9 H 0.356378 0.535770 0.390468 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2815(3) 0.5186(2) 0.3078(3) 0.0187(10) Uani 1 1 d . . . . .
C11 C 0.2866(3) 0.5452(2) 0.2423(3) 0.0186(10) Uani 1 1 d . . . . .
C12 C 0.3532(3) 0.5873(2) 0.2438(3) 0.0207(11) Uani 1 1 d . . . . .
C13 C 0.3774(4) 0.6214(3) 0.1892(3) 0.0286(12) Uani 1 1 d . . . . .
H13 H 0.420804 0.650959 0.191376 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3343(4) 0.6095(3) 0.1315(3) 0.0401(16) Uani 1 1 d . . . . .
H14 H 0.349297 0.631274 0.092539 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2691(4) 0.5666(3) 0.1278(3) 0.0334(14) Uani 1 1 d . . . . .
H15 H 0.242824 0.559170 0.086346 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2422(3) 0.5346(3) 0.1837(3) 0.0230(11) Uani 1 1 d . . . . .
C17 C 0.2237(3) 0.4715(2) 0.3255(3) 0.0181(10) Uani 1 1 d . . . . .
C18 C 0.2201(3) 0.4421(2) 0.3941(3) 0.0231(11) Uani 1 1 d . . . . .
C19 C 0.1540(4) 0.3919(3) 0.3950(3) 0.0332(14) Uani 1 1 d . . . . .
H19A H 0.100316 0.408662 0.380310 0.050 Uiso 1 1 calc R U . . .
H19B H 0.148303 0.375868 0.440108 0.050 Uiso 1 1 calc R U . . .
H19C H 0.170914 0.358817 0.365136 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3058(4) 0.4135(3) 0.4110(3) 0.0311(13) Uani 1 1 d . . . . .
H20A H 0.322123 0.385150 0.375752 0.047 Uiso 1 1 calc R U . . .
H20B H 0.301723 0.391323 0.453069 0.047 Uiso 1 1 calc R U . . .
H20C H 0.347778 0.445846 0.414952 0.047 Uiso 1 1 calc R U . . .
C21 C 0.1967(4) 0.4910(3) 0.4452(3) 0.0333(14) Uani 1 1 d . . . . .
H21A H 0.239843 0.522723 0.445976 0.050 Uiso 1 1 calc R U . . .
H21B H 0.192376 0.472214 0.489174 0.050 Uiso 1 1 calc R U . . .
H21C H 0.142838 0.509242 0.433203 0.050 Uiso 1 1 calc R U . . .
C22 C 0.0015(4) 0.3813(3) 0.1709(3) 0.0303(13) Uani 1 1 d . U . . .
C23 C -0.0668(5) 0.3478(3) 0.2103(4) 0.0456(17) Uani 1 1 d . U . . .
C24 C 0.1482(4) 0.4609(3) 0.0433(3) 0.0264(12) Uani 1 1 d . . . . .
C25 C 0.1395(4) 0.4787(3) -0.0224(3) 0.0294(13) Uani 1 1 d . . . . .
H25 H 0.160916 0.453539 -0.056719 0.035 Uiso 1 1 calc R U . . .
C26 C 0.0999(4) 0.5325(3) -0.0378(3) 0.0293(13) Uani 1 1 d . . . . .
H26 H 0.094956 0.545123 -0.082656 0.035 Uiso 1 1 calc R U . . .
C27 C 0.0672(3) 0.5683(3) 0.0125(3) 0.0246(11) Uani 1 1 d . . . . .
H27 H 0.038670 0.605358 0.002955 0.029 Uiso 1 1 calc R U . . .
C28 C 0.0773(3) 0.5487(2) 0.0765(3) 0.0206(11) Uani 1 1 d . . . . .
C29 C 0.1930(5) 0.4037(3) 0.0625(3) 0.0391(16) Uani 1 1 d . . . . .
H29A H 0.213138 0.382970 0.022603 0.059 Uiso 1 1 calc R U . . .
H29B H 0.154575 0.376732 0.086500 0.059 Uiso 1 1 calc R U . . .
H29C H 0.240515 0.413908 0.091084 0.059 Uiso 1 1 calc R U . . .
C30 C 0.0603(3) 0.6472(2) 0.1392(3) 0.0194(10) Uani 1 1 d . . . . .
C31 C 0.1080(4) 0.6875(3) 0.1020(3) 0.0257(12) Uani 1 1 d . . . . .
H31 H 0.137794 0.674610 0.063767 0.031 Uiso 1 1 calc R U . . .
C32 C 0.1096(4) 0.7472(3) 0.1235(3) 0.0271(12) Uani 1 1 d . . . . .
H32 H 0.141652 0.776269 0.099442 0.032 Uiso 1 1 calc R U . . .
C33 C 0.0657(4) 0.7665(2) 0.1796(3) 0.0245(11) Uani 1 1 d . . . . .
H33 H 0.067376 0.808374 0.191589 0.029 Uiso 1 1 calc R U . . .
C34 C 0.0195(3) 0.7260(2) 0.2185(3) 0.0197(10) Uani 1 1 d . . . . .
C35 C 0.0179(3) 0.6649(2) 0.1969(2) 0.0168(10) Uani 1 1 d . . . . .
C36 C -0.0223(3) 0.6106(2) 0.2225(2) 0.0177(10) Uani 1 1 d . . . . .
C37 C -0.0023(3) 0.5633(2) 0.1809(2) 0.0189(10) Uani 1 1 d . . . . .
H37 H -0.019763 0.522167 0.186446 0.023 Uiso 1 1 calc R U . . .
C38 C -0.0735(3) 0.6107(2) 0.2807(3) 0.0210(11) Uani 1 1 d . . . . .
C39 C -0.1168(4) 0.5545(3) 0.3089(3) 0.0290(13) Uani 1 1 d . . . . .
C40 C -0.1770(4) 0.5273(3) 0.2576(3) 0.0381(15) Uani 1 1 d . . . . .
H40A H -0.217606 0.558388 0.244030 0.057 Uiso 1 1 calc R U . . .
H40B H -0.206582 0.492459 0.277094 0.057 Uiso 1 1 calc R U . . .
H40C H -0.145325 0.513564 0.218769 0.057 Uiso 1 1 calc R U . . .
C41 C -0.1679(4) 0.5724(3) 0.3703(3) 0.0343(14) Uani 1 1 d . . . . .
H41A H -0.210544 0.602399 0.357795 0.051 Uiso 1 1 calc R U . . .
H41B H -0.130699 0.590165 0.403715 0.051 Uiso 1 1 calc R U . . .
H41C H -0.195125 0.536015 0.388609 0.051 Uiso 1 1 calc R U . . .
C42 C -0.0499(4) 0.5079(3) 0.3295(3) 0.0380(15) Uani 1 1 d . . . . .
H42A H -0.019729 0.493813 0.290119 0.057 Uiso 1 1 calc R U . . .
H42B H -0.076725 0.473081 0.351246 0.057 Uiso 1 1 calc R U . . .
H42C H -0.010522 0.527240 0.360243 0.057 Uiso 1 1 calc R U . . .
C43 C -0.0634(3) 0.8783(3) 0.2719(3) 0.0256(12) Uani 1 1 d . . . . .
C44 C -0.0395(4) 0.9395(3) 0.2704(3) 0.0340(14) Uani 1 1 d . . . . .
H44 H -0.077339 0.969411 0.254194 0.041 Uiso 1 1 calc R U . . .
C45 C 0.0378(4) 0.9570(3) 0.2921(3) 0.0358(14) Uani 1 1 d . . . . .
H45 H 0.054249 0.998696 0.290116 0.043 Uiso 1 1 calc R U . . .
C46 C 0.0919(4) 0.9133(3) 0.3169(3) 0.0315(13) Uani 1 1 d . . . . .
H46 H 0.145951 0.924299 0.332381 0.038 Uiso 1 1 calc R U . . .
C47 C 0.0655(3) 0.8539(2) 0.3185(3) 0.0225(11) Uani 1 1 d . . . . .
C48 C -0.1460(4) 0.8575(3) 0.2466(4) 0.0368(15) Uani 1 1 d . . . . .
H48A H -0.138728 0.838343 0.203149 0.055 Uiso 1 1 calc R U . . .
H48B H -0.183603 0.892635 0.242517 0.055 Uiso 1 1 calc R U . . .
H48C H -0.170041 0.827839 0.277566 0.055 Uiso 1 1 calc R U . . .
C49 C 0.0941(4) 0.7718(2) 0.3990(3) 0.0255(12) Uani 1 1 d . . . . .
H49 H 0.040450 0.771243 0.419150 0.031 Uiso 1 1 calc R U . . .
C50 C 0.1612(3) 0.7357(2) 0.4175(3) 0.0230(11) Uani 1 1 d . . . . .
C51 C 0.2303(3) 0.7511(2) 0.3741(3) 0.0204(11) Uani 1 1 d . . . . .
C52 C 0.2018(3) 0.7963(2) 0.3307(3) 0.0204(10) Uani 1 1 d . . . . .
C53 C 0.2500(4) 0.8215(2) 0.2810(3) 0.0249(11) Uani 1 1 d . . . . .
H53 H 0.228889 0.851635 0.251565 0.030 Uiso 1 1 calc R U . . .
C54 C 0.3311(4) 0.7999(2) 0.2771(3) 0.0255(12) Uani 1 1 d . . . . .
H54 H 0.367767 0.816653 0.244882 0.031 Uiso 1 1 calc R U . . .
C55 C 0.3607(4) 0.7541(2) 0.3193(3) 0.0248(11) Uani 1 1 d . . . . .
H55 H 0.416507 0.740056 0.313862 0.030 Uiso 1 1 calc R U . . .
C56 C 0.3119(4) 0.7284(2) 0.3688(3) 0.0239(11) Uani 1 1 d . . . . .
C57 C 0.1670(4) 0.6918(3) 0.4701(3) 0.0260(12) Uani 1 1 d . . . . .
C58 C 0.0929(4) 0.6736(3) 0.5141(3) 0.0345(14) Uani 1 1 d . . . . .
C59 C 0.0275(4) 0.6423(3) 0.4692(4) 0.0425(16) Uani 1 1 d . . . . .
H59A H 0.004730 0.672149 0.437839 0.064 Uiso 1 1 calc R U . . .
H59B H -0.017888 0.625912 0.496548 0.064 Uiso 1 1 calc R U . . .
H59C H 0.054062 0.608887 0.444680 0.064 Uiso 1 1 calc R U . . .
C60 C 0.0535(5) 0.7288(3) 0.5494(3) 0.0447(17) Uani 1 1 d . . . . .
H60A H 0.024060 0.754254 0.517002 0.067 Uiso 1 1 calc R U . . .
H60B H 0.097463 0.752918 0.570880 0.067 Uiso 1 1 calc R U . . .
H60C H 0.013809 0.714428 0.582971 0.067 Uiso 1 1 calc R U . . .
C61 C 0.1221(5) 0.6282(3) 0.5665(3) 0.0466(18) Uani 1 1 d . . . . .
H61A H 0.145224 0.591934 0.544779 0.070 Uiso 1 1 calc R U . . .
H61B H 0.074581 0.616288 0.594282 0.070 Uiso 1 1 calc R U . . .
H61C H 0.165228 0.647207 0.594164 0.070 Uiso 1 1 calc R U . . .
O8 O -0.1006(4) 0.7654(3) 0.3910(3) 0.0591(14) Uani 1 1 d D U . . .
F7 F -0.2453(6) 0.8155(4) 0.4765(5) 0.054(2) Uani 0.5 1 d D U P B 1
F8 F -0.2598(4) 0.7226(4) 0.4872(3) 0.0653(19) Uani 0.7 1 d D U P B 1
F9 F -0.1480(4) 0.7638(3) 0.5179(3) 0.0691(17) Uani 0.8 1 d D U P B 1
O9 O -0.2245(4) 0.7415(3) 0.3579(3) 0.0341(15) Uani 0.65 1 d D . P B 1
C62 C -0.1711(5) 0.7563(3) 0.3954(4) 0.0217(16) Uani 0.65 1 d D U P B 1
C63 C -0.2064(6) 0.7650(4) 0.4711(5) 0.049(2) Uani 0.8 1 d D U P B 1
F7' F -0.2350(7) 0.8566(6) 0.4832(6) 0.079(3) Uani 0.5 1 d D U P B 2
F8' F -0.2934(10) 0.8016(8) 0.4150(9) 0.077(5) Uani 0.3 1 d D U P B 2
F9' F -0.2464(16) 0.7648(10) 0.4976(11) 0.056(6) Uani 0.2 1 d D U P B 2
O9' O -0.0833(8) 0.8322(7) 0.4421(7) 0.044(3) Uani 0.35 1 d D . P B 2
C62' C -0.1428(9) 0.8007(7) 0.4199(8) 0.028(3) Uani 0.35 1 d D U P B 2
C63' C -0.2268(11) 0.8053(10) 0.4530(11) 0.035(9) Uani 0.2 1 d D U P B 2
S1 S 0.76003(16) 0.68996(11) 0.10006(13) 0.0679(6) Uani 1 1 d . . . . .
O10 O 0.7772(6) 0.6264(4) 0.1152(5) 0.115(3) Uani 1 1 d . U . . .
C64 C 0.7480(10) 0.7237(7) 0.1794(7) 0.119(5) Uani 1 1 d . U . . .
H64A H 0.739062 0.767757 0.174401 0.179 Uiso 1 1 calc R U . . .
H64B H 0.798577 0.716588 0.205718 0.179 Uiso 1 1 calc R U . . .
H64C H 0.699811 0.705492 0.201853 0.179 Uiso 1 1 calc R U . . .
C65 C 0.8556(7) 0.7236(5) 0.0817(6) 0.081(3) Uani 1 1 d . U . . .
H65A H 0.882955 0.700746 0.046023 0.122 Uiso 1 1 calc R U . . .
H65B H 0.891232 0.723141 0.121206 0.122 Uiso 1 1 calc R U . . .
H65C H 0.846580 0.765877 0.067489 0.122 Uiso 1 1 calc R U . . .
S2 S -0.0540(4) 1.0438(2) 0.4187(3) 0.0827(17) Uani 0.5 1 d D . P . .
O11 O -0.0640(12) 1.0916(7) 0.4841(8) 0.108(5) Uani 0.5 1 d D U P . .
C66 C -0.0942(12) 1.0750(9) 0.3476(7) 0.073(5) Uani 0.5 1 d D U P . .
H66A H -0.087322 1.046138 0.310914 0.110 Uiso 0.5 1 calc R U P . .
H66B H -0.153785 1.083683 0.353924 0.110 Uiso 0.5 1 calc R U P . .
H66C H -0.064556 1.112986 0.337382 0.110 Uiso 0.5 1 calc R U P . .
C67 C -0.1464(13) 0.9950(12) 0.4320(14) 0.113(9) Uani 0.5 1 d D U P . .
H67A H -0.149289 0.964025 0.396979 0.169 Uiso 0.5 1 calc R U P . .
H67B H -0.141940 0.974768 0.475184 0.169 Uiso 0.5 1 calc R U P . .
H67C H -0.197040 1.020106 0.430897 0.169 Uiso 0.5 1 calc R U P . .


_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
Pd1 C56 1.974(5) . ?
Pd1 O1 2.034(4) . ?
Pd1 N1 2.037(5) . ?
Pd1 O2 2.151(4) . ?
Pd2 C16 1.982(5) . ?
Pd2 O4 2.032(4) . ?
Pd2 N3 2.033(5) . ?
Pd2 O5 2.149(4) . ?
Pd3 C34 1.964(5) . ?
Pd3 O7 2.023(4) . ?
Pd3 N5 2.042(4) . ?
Pd3 O8 2.111(5) . ?
F1 C8 1.321(8) . ?
F2 C8 1.341(8) . ?
F3 C8 1.324(7) . ?
F4 C23 1.248(17) . ?
F5 C23 1.328(12) . ?
F6 C23 1.379(17) . ?
F4' C23 1.416(13) . ?
F5' C23 1.323(13) . ?
F6' C23 1.290(10) . ?
O1 C57 1.243(7) . ?
O2 C7 1.249(7) . ?
O3 C7 1.221(8) . ?
O4 C17 1.251(6) . ?
O5 C22 1.262(7) . ?
O6 C22 1.219(8) . ?
O7 C38 1.251(6) . ?
N1 C5 1.347(7) . ?
N1 C1 1.361(7) . ?
N2 C9 1.365(7) . ?
N2 C12 1.398(7) . ?
N2 C5 1.417(7) . ?
N3 C28 1.349(7) . ?
N3 C24 1.366(7) . ?
N4 C37 1.370(7) . ?
N4 C30 1.407(6) . ?
N4 C28 1.420(7) . ?
N5 C47 1.342(7) . ?
N5 C43 1.361(7) . ?
N6 C49 1.363(7) . ?
N6 C52 1.419(7) . ?
N6 C47 1.424(7) . ?
C1 C2 1.388(9) . ?
C1 C6 1.491(9) . ?
C2 C3 1.371(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(8) . ?
C4 H4 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.547(8) . ?
C9 C10 1.389(7) . ?
C9 H9 0.9500 . ?
C10 C17 1.430(7) . ?
C10 C11 1.448(7) . ?
C11 C16 1.398(7) . ?
C11 C12 1.409(7) . ?
C12 C13 1.387(8) . ?
C13 C14 1.378(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(8) . ?
C15 H15 0.9500 . ?
C17 C18 1.528(7) . ?
C18 C19 1.525(8) . ?
C18 C21 1.534(8) . ?
C18 C20 1.544(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.538(10) . ?
C24 C25 1.389(8) . ?
C24 C29 1.494(8) . ?
C25 C26 1.374(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(8) . ?
C27 H27 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.388(7) . ?
C30 C35 1.402(7) . ?
C31 C32 1.379(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.406(7) . ?
C35 C36 1.447(7) . ?
C36 C37 1.372(7) . ?
C36 C38 1.433(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.523(7) . ?
C39 C40 1.534(9) . ?
C39 C42 1.535(9) . ?
C39 C41 1.537(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.394(8) . ?
C43 C48 1.488(8) . ?
C44 C45 1.366(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(8) . ?
C46 H46 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.383(8) . ?
C49 H49 0.9500 . ?
C50 C57 1.437(7) . ?
C50 C51 1.449(7) . ?
C51 C52 1.399(7) . ?
C51 C56 1.400(8) . ?
C52 C53 1.380(8) . ?
C53 C54 1.384(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.397(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(8) . ?
C55 H55 0.9500 . ?
C57 C58 1.533(8) . ?
C58 C61 1.525(9) . ?
C58 C60 1.539(9) . ?
C58 C59 1.545(10) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O8 C62 1.149(9) . ?
O8 C62' 1.182(13) . ?
O8 O9' 1.812(14) . ?
F7 C63 1.274(11) . ?
F8 C63 1.305(11) . ?
F9 C63 1.329(10) . ?
O9 C62 1.187(10) . ?
C62 C63 1.639(11) . ?
F7' C63' 1.283(18) . ?
F8' C63' 1.317(17) . ?
F9' C63' 1.303(18) . ?
O9' C62' 1.26(2) . ?
C62' C63' 1.504(17) . ?
S1 O10 1.452(9) . ?
S1 C65 1.737(10) . ?
S1 C64 1.774(13) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
S2 O11 1.693(14) . ?
S2 C66 1.714(15) . ?
S2 C67 1.844(17) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?

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
C56 Pd1 O1 93.7(2) . . ?
C56 Pd1 N1 91.3(2) . . ?
O1 Pd1 N1 174.49(16) . . ?
C56 Pd1 O2 174.55(19) . . ?
O1 Pd1 O2 86.52(15) . . ?
N1 Pd1 O2 88.23(17) . . ?
C16 Pd2 O4 93.66(19) . . ?
C16 Pd2 N3 89.4(2) . . ?
O4 Pd2 N3 176.80(16) . . ?
C16 Pd2 O5 172.52(19) . . ?
O4 Pd2 O5 81.69(15) . . ?
N3 Pd2 O5 95.32(17) . . ?
C34 Pd3 O7 93.65(18) . . ?
C34 Pd3 N5 92.84(19) . . ?
O7 Pd3 N5 173.51(16) . . ?
C34 Pd3 O8 174.2(2) . . ?
O7 Pd3 O8 86.34(19) . . ?
N5 Pd3 O8 87.2(2) . . ?
C57 O1 Pd1 132.8(4) . . ?
C7 O2 Pd1 123.5(4) . . ?
C17 O4 Pd2 132.8(3) . . ?
C22 O5 Pd2 133.2(4) . . ?
C38 O7 Pd3 133.5(3) . . ?
C5 N1 C1 118.2(5) . . ?
C5 N1 Pd1 120.6(4) . . ?
C1 N1 Pd1 121.1(4) . . ?
C9 N2 C12 109.4(4) . . ?
C9 N2 C5 124.7(5) . . ?
C12 N2 C5 125.5(5) . . ?
C28 N3 C24 118.3(5) . . ?
C28 N3 Pd2 121.8(4) . . ?
C24 N3 Pd2 119.5(4) . . ?
C37 N4 C30 108.6(4) . . ?
C37 N4 C28 125.7(4) . . ?
C30 N4 C28 125.7(4) . . ?
C47 N5 C43 119.0(5) . . ?
C47 N5 Pd3 121.1(4) . . ?
C43 N5 Pd3 119.9(4) . . ?
C49 N6 C52 109.5(4) . . ?
C49 N6 C47 124.6(5) . . ?
C52 N6 C47 125.8(4) . . ?
N1 C1 C2 120.5(6) . . ?
N1 C1 C6 117.1(6) . . ?
C2 C1 C6 122.3(5) . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.2(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 117.6(6) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
N1 C5 C4 124.0(5) . . ?
N1 C5 N2 116.6(5) . . ?
C4 C5 N2 119.4(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 O2 129.9(6) . . ?
O3 C7 C8 116.0(5) . . ?
O2 C7 C8 114.1(5) . . ?
F1 C8 F3 106.5(6) . . ?
F1 C8 F2 107.7(6) . . ?
F3 C8 F2 106.1(5) . . ?
F1 C8 C7 114.5(5) . . ?
F3 C8 C7 111.9(5) . . ?
F2 C8 C7 109.8(6) . . ?
N2 C9 C10 109.4(5) . . ?
N2 C9 H9 125.3 . . ?
C10 C9 H9 125.3 . . ?
C9 C10 C17 129.3(5) . . ?
C9 C10 C11 106.9(4) . . ?
C17 C10 C11 123.7(5) . . ?
C16 C11 C12 120.7(5) . . ?
C16 C11 C10 132.6(5) . . ?
C12 C11 C10 106.6(4) . . ?
C13 C12 N2 129.2(5) . . ?
C13 C12 C11 123.1(5) . . ?
N2 C12 C11 107.7(4) . . ?
C14 C13 C12 115.5(5) . . ?
C14 C13 H13 122.3 . . ?
C12 C13 H13 122.3 . . ?
C13 C14 C15 122.8(6) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C16 C15 C14 121.4(6) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 116.3(5) . . ?
C15 C16 Pd2 126.7(4) . . ?
C11 C16 Pd2 116.9(4) . . ?
O4 C17 C10 119.8(5) . . ?
O4 C17 C18 116.4(4) . . ?
C10 C17 C18 123.8(5) . . ?
C19 C18 C17 110.0(4) . . ?
C19 C18 C21 109.0(5) . . ?
C17 C18 C21 108.9(4) . . ?
C19 C18 C20 108.7(5) . . ?
C17 C18 C20 109.7(4) . . ?
C21 C18 C20 110.6(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C22 O5 130.4(6) . . ?
O6 C22 C23 117.6(6) . . ?
O5 C22 C23 112.1(6) . . ?
F6' C23 F5' 111.5(9) . . ?
F4 C23 F5 105.1(11) . . ?
F4 C23 F6 105.3(13) . . ?
F5 C23 F6 107.0(11) . . ?
F6' C23 F4' 99.2(8) . . ?
F5' C23 F4' 114.5(9) . . ?
F4 C23 C22 113.5(9) . . ?
F6' C23 C22 116.8(7) . . ?
F5' C23 C22 104.3(8) . . ?
F5 C23 C22 119.2(7) . . ?
F6 C23 C22 105.8(10) . . ?
F4' C23 C22 110.9(6) . . ?
N3 C24 C25 120.3(5) . . ?
N3 C24 C29 117.6(5) . . ?
C25 C24 C29 122.1(5) . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.6(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 117.9(5) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
N3 C28 C27 123.7(5) . . ?
N3 C28 N4 116.1(5) . . ?
C27 C28 N4 120.2(5) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 122.7(5) . . ?
C31 C30 N4 129.5(5) . . ?
C35 C30 N4 107.8(4) . . ?
C32 C31 C30 116.3(5) . . ?
C32 C31 H31 121.8 . . ?
C30 C31 H31 121.8 . . ?
C31 C32 C33 122.1(5) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 122.1(5) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 116.0(5) . . ?
C33 C34 Pd3 126.6(4) . . ?
C35 C34 Pd3 117.3(4) . . ?
C30 C35 C34 120.8(5) . . ?
C30 C35 C36 106.5(4) . . ?
C34 C35 C36 132.8(5) . . ?
C37 C36 C38 129.6(5) . . ?
C37 C36 C35 107.4(4) . . ?
C38 C36 C35 123.1(5) . . ?
N4 C37 C36 109.8(4) . . ?
N4 C37 H37 125.1 . . ?
C36 C37 H37 125.1 . . ?
O7 C38 C36 119.7(5) . . ?
O7 C38 C39 115.9(5) . . ?
C36 C38 C39 124.4(5) . . ?
C38 C39 C40 110.3(5) . . ?
C38 C39 C42 108.7(5) . . ?
C40 C39 C42 111.2(5) . . ?
C38 C39 C41 109.7(5) . . ?
C40 C39 C41 108.0(5) . . ?
C42 C39 C41 108.8(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 C44 119.5(5) . . ?
N5 C43 C48 118.4(5) . . ?
C44 C43 C48 122.1(5) . . ?
C45 C44 C43 120.8(5) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.1(5) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C47 C46 C45 118.3(6) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
N5 C47 C46 123.3(5) . . ?
N5 C47 N6 116.6(5) . . ?
C46 C47 N6 120.1(5) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C49 C50 109.2(5) . . ?
N6 C49 H49 125.4 . . ?
C50 C49 H49 125.4 . . ?
C49 C50 C57 129.1(5) . . ?
C49 C50 C51 107.3(5) . . ?
C57 C50 C51 123.6(5) . . ?
C52 C51 C56 120.4(5) . . ?
C52 C51 C50 107.1(5) . . ?
C56 C51 C50 132.4(5) . . ?
C53 C52 C51 123.8(5) . . ?
C53 C52 N6 129.2(5) . . ?
C51 C52 N6 107.0(4) . . ?
C52 C53 C54 115.4(5) . . ?
C52 C53 H53 122.3 . . ?
C54 C53 H53 122.3 . . ?
C53 C54 C55 121.9(5) . . ?
C53 C54 H54 119.0 . . ?
C55 C54 H54 119.0 . . ?
C56 C55 C54 122.6(5) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C55 C56 C51 115.9(5) . . ?
C55 C56 Pd1 126.9(4) . . ?
C51 C56 Pd1 117.2(4) . . ?
O1 C57 C50 119.7(5) . . ?
O1 C57 C58 116.6(5) . . ?
C50 C57 C58 123.6(5) . . ?
C61 C58 C57 109.6(5) . . ?
C61 C58 C60 108.4(5) . . ?
C57 C58 C60 112.4(5) . . ?
C61 C58 C59 108.9(6) . . ?
C57 C58 C59 107.4(5) . . ?
C60 C58 C59 110.1(6) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62' O8 O9' 43.7(9) . . ?
C62 O8 Pd3 117.2(6) . . ?
C62' O8 Pd3 144.3(9) . . ?
O9' O8 Pd3 126.7(5) . . ?
O8 C62 O9 134.7(9) . . ?
O8 C62 C63 113.0(7) . . ?
O9 C62 C63 112.3(7) . . ?
F7 C63 F8 106.1(9) . . ?
F7 C63 F9 107.4(9) . . ?
F8 C63 F9 105.5(8) . . ?
F7 C63 C62 110.5(8) . . ?
F8 C63 C62 112.1(7) . . ?
F9 C63 C62 114.8(7) . . ?
C62' O9' O8 40.5(7) . . ?
O8 C62' O9' 95.8(12) . . ?
O8 C62' C63' 140.8(16) . . ?
O9' C62' C63' 118.7(14) . . ?
F7' C63' F9' 104.1(18) . . ?
F7' C63' F8' 104.3(16) . . ?
F9' C63' F8' 99.5(17) . . ?
F7' C63' C62' 111.3(14) . . ?
F9' C63' C62' 118.4(19) . . ?
F8' C63' C62' 117.3(18) . . ?
O10 S1 C65 106.6(6) . . ?
O10 S1 C64 103.3(6) . . ?
C65 S1 C64 96.4(7) . . ?
S1 C64 H64A 109.5 . . ?
S1 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
S1 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
S1 C65 H65A 109.5 . . ?
S1 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
S1 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O11 S2 C66 111.8(9) . . ?
O11 S2 C67 99.7(11) . . ?
C66 S2 C67 93.0(12) . . ?
S2 C66 H66A 109.5 . . ?
S2 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
S2 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
S2 C67 H67A 109.5 . . ?
S2 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
S2 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.5(8) . . . . ?
Pd1 N1 C1 C2 -178.7(4) . . . . ?
C5 N1 C1 C6 177.4(5) . . . . ?
Pd1 N1 C1 C6 -0.8(7) . . . . ?
N1 C1 C2 C3 2.3(9) . . . . ?
C6 C1 C2 C3 -175.5(6) . . . . ?
C1 C2 C3 C4 -2.3(9) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C1 N1 C5 C4 -1.1(8) . . . . ?
Pd1 N1 C5 C4 177.0(4) . . . . ?
C1 N1 C5 N2 178.0(5) . . . . ?
Pd1 N1 C5 N2 -3.9(6) . . . . ?
C3 C4 C5 N1 1.1(9) . . . . ?
C3 C4 C5 N2 -178.1(5) . . . . ?
C9 N2 C5 N1 -58.9(7) . . . . ?
C12 N2 C5 N1 129.5(5) . . . . ?
C9 N2 C5 C4 120.3(6) . . . . ?
C12 N2 C5 C4 -51.3(7) . . . . ?
Pd1 O2 C7 O3 -2.2(11) . . . . ?
Pd1 O2 C7 C8 177.5(4) . . . . ?
O3 C7 C8 F1 -173.6(7) . . . . ?
O2 C7 C8 F1 6.6(9) . . . . ?
O3 C7 C8 F3 -52.3(9) . . . . ?
O2 C7 C8 F3 127.9(6) . . . . ?
O3 C7 C8 F2 65.1(8) . . . . ?
O2 C7 C8 F2 -114.7(6) . . . . ?
C12 N2 C9 C10 -0.4(6) . . . . ?
C5 N2 C9 C10 -173.1(5) . . . . ?
N2 C9 C10 C17 176.8(5) . . . . ?
N2 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 C16 176.8(6) . . . . ?
C17 C10 C11 C16 0.3(9) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C17 C10 C11 C12 -177.0(5) . . . . ?
C9 N2 C12 C13 -179.0(6) . . . . ?
C5 N2 C12 C13 -6.3(9) . . . . ?
C9 N2 C12 C11 0.0(6) . . . . ?
C5 N2 C12 C11 172.7(5) . . . . ?
C16 C11 C12 C13 1.7(8) . . . . ?
C10 C11 C12 C13 179.4(5) . . . . ?
C16 C11 C12 N2 -177.4(5) . . . . ?
C10 C11 C12 N2 0.3(6) . . . . ?
N2 C12 C13 C14 175.9(6) . . . . ?
C11 C12 C13 C14 -2.9(9) . . . . ?
C12 C13 C14 C15 1.0(10) . . . . ?
C13 C14 C15 C16 2.2(11) . . . . ?
C14 C15 C16 C11 -3.4(9) . . . . ?
C14 C15 C16 Pd2 175.7(5) . . . . ?
C12 C11 C16 C15 1.6(8) . . . . ?
C10 C11 C16 C15 -175.5(6) . . . . ?
C12 C11 C16 Pd2 -177.6(4) . . . . ?
C10 C11 C16 Pd2 5.3(8) . . . . ?
Pd2 O4 C17 C10 -1.5(7) . . . . ?
Pd2 O4 C17 C18 177.9(3) . . . . ?
C9 C10 C17 O4 -178.4(5) . . . . ?
C11 C10 C17 O4 -2.7(8) . . . . ?
C9 C10 C17 C18 2.3(8) . . . . ?
C11 C10 C17 C18 178.0(5) . . . . ?
O4 C17 C18 C19 3.0(7) . . . . ?
C10 C17 C18 C19 -177.7(5) . . . . ?
O4 C17 C18 C21 -116.4(5) . . . . ?
C10 C17 C18 C21 63.0(7) . . . . ?
O4 C17 C18 C20 122.5(5) . . . . ?
C10 C17 C18 C20 -58.2(6) . . . . ?
Pd2 O5 C22 O6 -7.7(10) . . . . ?
Pd2 O5 C22 C23 172.9(4) . . . . ?
O6 C22 C23 F4 105.4(12) . . . . ?
O5 C22 C23 F4 -75.1(12) . . . . ?
O6 C22 C23 F6' 29.6(11) . . . . ?
O5 C22 C23 F6' -150.9(8) . . . . ?
O6 C22 C23 F5' -93.9(9) . . . . ?
O5 C22 C23 F5' 85.6(9) . . . . ?
O6 C22 C23 F5 -129.9(9) . . . . ?
O5 C22 C23 F5 49.6(11) . . . . ?
O6 C22 C23 F6 -9.5(12) . . . . ?
O5 C22 C23 F6 170.0(10) . . . . ?
O6 C22 C23 F4' 142.3(8) . . . . ?
O5 C22 C23 F4' -38.2(9) . . . . ?
C28 N3 C24 C25 2.0(8) . . . . ?
Pd2 N3 C24 C25 -170.5(4) . . . . ?
C28 N3 C24 C29 180.0(5) . . . . ?
Pd2 N3 C24 C29 7.5(7) . . . . ?
N3 C24 C25 C26 -0.3(9) . . . . ?
C29 C24 C25 C26 -178.2(6) . . . . ?
C24 C25 C26 C27 -1.3(9) . . . . ?
C25 C26 C27 C28 1.2(9) . . . . ?
C24 N3 C28 C27 -2.2(8) . . . . ?
Pd2 N3 C28 C27 170.1(4) . . . . ?
C24 N3 C28 N4 179.6(5) . . . . ?
Pd2 N3 C28 N4 -8.0(6) . . . . ?
C26 C27 C28 N3 0.6(8) . . . . ?
C26 C27 C28 N4 178.7(5) . . . . ?
C37 N4 C28 N3 -51.9(7) . . . . ?
C30 N4 C28 N3 129.0(5) . . . . ?
C37 N4 C28 C27 129.9(6) . . . . ?
C30 N4 C28 C27 -49.2(7) . . . . ?
C37 N4 C30 C31 177.6(5) . . . . ?
C28 N4 C30 C31 -3.1(9) . . . . ?
C37 N4 C30 C35 -0.6(6) . . . . ?
C28 N4 C30 C35 178.7(5) . . . . ?
C35 C30 C31 C32 -2.0(8) . . . . ?
N4 C30 C31 C32 -179.9(5) . . . . ?
C30 C31 C32 C33 -0.2(9) . . . . ?
C31 C32 C33 C34 2.0(9) . . . . ?
C32 C33 C34 C35 -1.6(8) . . . . ?
C32 C33 C34 Pd3 179.0(4) . . . . ?
C31 C30 C35 C34 2.3(8) . . . . ?
N4 C30 C35 C34 -179.3(5) . . . . ?
C31 C30 C35 C36 -178.4(5) . . . . ?
N4 C30 C35 C36 0.0(6) . . . . ?
C33 C34 C35 C30 -0.5(7) . . . . ?
Pd3 C34 C35 C30 178.9(4) . . . . ?
C33 C34 C35 C36 -179.5(5) . . . . ?
Pd3 C34 C35 C36 -0.1(8) . . . . ?
C30 C35 C36 C37 0.7(6) . . . . ?
C34 C35 C36 C37 179.8(5) . . . . ?
C30 C35 C36 C38 -178.6(5) . . . . ?
C34 C35 C36 C38 0.6(9) . . . . ?
C30 N4 C37 C36 1.1(6) . . . . ?
C28 N4 C37 C36 -178.2(5) . . . . ?
C38 C36 C37 N4 178.1(5) . . . . ?
C35 C36 C37 N4 -1.1(6) . . . . ?
Pd3 O7 C38 C36 -0.8(8) . . . . ?
Pd3 O7 C38 C39 179.2(4) . . . . ?
C37 C36 C38 O7 -179.1(5) . . . . ?
C35 C36 C38 O7 -0.1(8) . . . . ?
C37 C36 C38 C39 0.8(9) . . . . ?
C35 C36 C38 C39 179.9(5) . . . . ?
O7 C38 C39 C40 120.4(6) . . . . ?
C36 C38 C39 C40 -59.6(7) . . . . ?
O7 C38 C39 C42 -117.4(6) . . . . ?
C36 C38 C39 C42 62.6(7) . . . . ?
O7 C38 C39 C41 1.4(7) . . . . ?
C36 C38 C39 C41 -178.5(5) . . . . ?
C47 N5 C43 C44 1.2(8) . . . . ?
Pd3 N5 C43 C44 179.5(4) . . . . ?
C47 N5 C43 C48 179.7(5) . . . . ?
Pd3 N5 C43 C48 -2.0(7) . . . . ?
N5 C43 C44 C45 0.6(9) . . . . ?
C48 C43 C44 C45 -177.9(6) . . . . ?
C43 C44 C45 C46 -1.3(10) . . . . ?
C44 C45 C46 C47 0.2(10) . . . . ?
C43 N5 C47 C46 -2.4(8) . . . . ?
Pd3 N5 C47 C46 179.3(4) . . . . ?
C43 N5 C47 N6 175.5(5) . . . . ?
Pd3 N5 C47 N6 -2.8(6) . . . . ?
C45 C46 C47 N5 1.7(9) . . . . ?
C45 C46 C47 N6 -176.1(6) . . . . ?
C49 N6 C47 N5 -56.4(7) . . . . ?
C52 N6 C47 N5 128.8(5) . . . . ?
C49 N6 C47 C46 121.6(6) . . . . ?
C52 N6 C47 C46 -53.3(8) . . . . ?
C52 N6 C49 C50 -0.1(6) . . . . ?
C47 N6 C49 C50 -175.6(5) . . . . ?
N6 C49 C50 C57 178.4(5) . . . . ?
N6 C49 C50 C51 0.0(6) . . . . ?
C49 C50 C51 C52 0.1(6) . . . . ?
C57 C50 C51 C52 -178.4(5) . . . . ?
C49 C50 C51 C56 -178.1(6) . . . . ?
C57 C50 C51 C56 3.4(9) . . . . ?
C56 C51 C52 C53 -0.2(8) . . . . ?
C50 C51 C52 C53 -178.6(5) . . . . ?
C56 C51 C52 N6 178.3(5) . . . . ?
C50 C51 C52 N6 -0.1(6) . . . . ?
C49 N6 C52 C53 178.5(5) . . . . ?
C47 N6 C52 C53 -6.0(9) . . . . ?
C49 N6 C52 C51 0.1(6) . . . . ?
C47 N6 C52 C51 175.6(5) . . . . ?
C51 C52 C53 C54 -1.3(8) . . . . ?
N6 C52 C53 C54 -179.5(5) . . . . ?
C52 C53 C54 C55 2.2(8) . . . . ?
C53 C54 C55 C56 -1.7(9) . . . . ?
C54 C55 C56 C51 0.1(8) . . . . ?
C54 C55 C56 Pd1 178.2(4) . . . . ?
C52 C51 C56 C55 0.8(7) . . . . ?
C50 C51 C56 C55 178.8(5) . . . . ?
C52 C51 C56 Pd1 -177.5(4) . . . . ?
C50 C51 C56 Pd1 0.5(8) . . . . ?
Pd1 O1 C57 C50 -7.1(8) . . . . ?
Pd1 O1 C57 C58 170.3(4) . . . . ?
C49 C50 C57 O1 -178.2(6) . . . . ?
C51 C50 C57 O1 0.0(8) . . . . ?
C49 C50 C57 C58 4.6(10) . . . . ?
C51 C50 C57 C58 -177.3(5) . . . . ?
O1 C57 C58 C61 5.1(8) . . . . ?
C50 C57 C58 C61 -177.6(6) . . . . ?
O1 C57 C58 C60 125.7(6) . . . . ?
C50 C57 C58 C60 -57.0(8) . . . . ?
O1 C57 C58 C59 -113.1(6) . . . . ?
C50 C57 C58 C59 64.3(7) . . . . ?
Pd3 O8 C62 O9 -6.1(14) . . . . ?
Pd3 O8 C62 C63 173.1(5) . . . . ?
O8 C62 C63 F7 103.4(10) . . . . ?
O9 C62 C63 F7 -77.2(10) . . . . ?
O8 C62 C63 F8 -138.5(8) . . . . ?
O9 C62 C63 F8 40.9(10) . . . . ?
O8 C62 C63 F9 -18.2(11) . . . . ?
O9 C62 C63 F9 161.2(8) . . . . ?
Pd3 O8 O9' C62' 133.4(13) . . . . ?
Pd3 O8 C62' O9' -91.4(17) . . . . ?
O9' O8 C62' C63' -153(3) . . . . ?
Pd3 O8 C62' C63' 116(2) . . . . ?
O8 O9' C62' C63' 161(2) . . . . ?
O8 C62' C63' F7' 173(2) . . . . ?
O9' C62' C63' F7' 24(3) . . . . ?
O8 C62' C63' F9' 53(3) . . . . ?
O9' C62' C63' F9' -96(2) . . . . ?
O8 C62' C63' F8' -67(3) . . . . ?
O9' C62' C63' F8' 144.4(19) . . . . ?

_refine_diff_density_max         3.924
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.142


