# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_COC-1
_database_code_depnum_ccdc_archive 'CCDC 1959044'
loop_
_audit_author_name
_audit_author_address
'Jaya Prakash madda'
;National Institute of Technology Rourkela
India
;
_audit_update_record             
;
2019-10-12 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75.50 H67 N11'
_chemical_formula_sum            'C75.50 H67 N11'
_chemical_formula_weight         1128.40

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      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                   13.0867(11)
_cell_length_b                   13.5562(13)
_cell_length_c                   20.724(2)
_cell_angle_alpha                87.641(5)
_cell_angle_beta                 83.468(5)
_cell_angle_gamma                61.366(4)
_cell_volume                     3205.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      4.725
_cell_measurement_theta_max      38.841

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             1194
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49353
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.518
_diffrn_reflns_theta_max         25.064
_diffrn_reflns_theta_full        25.064
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11304
_reflns_number_gt                5733
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0759P)²+1.7207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0071(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11304
_refine_ls_number_parameters     795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2070
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
C1 C 0.7141(4) 0.9870(4) 0.3179(2) 0.0897(15) Uani 1 1 d . . . . .
H1A H 0.777001 0.996628 0.332069 0.108 Uiso 1 1 calc R U . . .
H1B H 0.656752 1.058990 0.302775 0.108 Uiso 1 1 calc R U . . .
C2 C 0.7627(4) 0.9025(5) 0.2625(2) 0.0939(16) Uani 1 1 d . . . . .
H2A H 0.817584 0.915950 0.232872 0.113 Uiso 1 1 calc R U . . .
H2B H 0.804184 0.827068 0.279141 0.113 Uiso 1 1 calc R U . . .
C3 C 0.6604(3) 0.8254(4) 0.21806(19) 0.0656(11) Uani 1 1 d . . . . .
C4 C 0.5692(3) 0.8271(3) 0.18174(17) 0.0547(9) Uani 1 1 d . . . . .
C5 C 0.4806(3) 0.9268(3) 0.16188(19) 0.0662(11) Uani 1 1 d . . . . .
H5 H 0.477046 0.994335 0.172798 0.079 Uiso 1 1 calc R U . . .
C6 C 0.3970(3) 0.9285(3) 0.12614(18) 0.0601(10) Uani 1 1 d . . . . .
H6 H 0.337979 0.996899 0.113481 0.072 Uiso 1 1 calc R U . . .
C7 C 0.4002(3) 0.8302(3) 0.10910(16) 0.0485(9) Uani 1 1 d . . . . .
C8 C 0.4878(3) 0.7302(3) 0.12890(19) 0.0650(11) Uani 1 1 d . . . . .
H8 H 0.491286 0.662777 0.117876 0.078 Uiso 1 1 calc R U . . .
C9 C 0.5704(3) 0.7294(3) 0.16500(19) 0.0652(11) Uani 1 1 d . . . . .
H9 H 0.628400 0.661025 0.178386 0.078 Uiso 1 1 calc R U . . .
C10 C 0.2695(3) 0.9159(3) 0.02374(16) 0.0452(8) Uani 1 1 d . . . . .
C11 C 0.3429(3) 0.9306(3) -0.02356(19) 0.0674(11) Uani 1 1 d . . . . .
H11 H 0.423533 0.886708 -0.024075 0.081 Uiso 1 1 calc R U . . .
C12 C 0.2973(5) 1.0102(4) -0.0701(2) 0.0852(14) Uani 1 1 d . . . . .
H12 H 0.347656 1.019319 -0.102267 0.102 Uiso 1 1 calc R U . . .
C13 C 0.1801(5) 1.0758(4) -0.0702(2) 0.0815(14) Uani 1 1 d . . . . .
H13 H 0.150228 1.128983 -0.102263 0.098 Uiso 1 1 calc R U . . .
C14 C 0.1070(4) 1.0632(3) -0.0233(3) 0.0824(14) Uani 1 1 d . . . . .
H14 H 0.026479 1.107885 -0.022892 0.099 Uiso 1 1 calc R U . . .
C15 C 0.1521(3) 0.9834(3) 0.0243(2) 0.0659(11) Uani 1 1 d . . . . .
H15 H 0.101427 0.976160 0.057081 0.079 Uiso 1 1 calc R U . . .
C16 C 0.2611(3) 0.7647(3) 0.08787(17) 0.0485(9) Uani 1 1 d . . . . .
C17 C 0.2422(3) 0.7378(3) 0.15110(18) 0.0632(10) Uani 1 1 d . . . . .
H17 H 0.269995 0.760007 0.183978 0.076 Uiso 1 1 calc R U . . .
C18 C 0.1819(3) 0.6778(3) 0.16624(18) 0.0642(11) Uani 1 1 d . . . . .
H18 H 0.171329 0.659005 0.209221 0.077 Uiso 1 1 calc R U . . .
C19 C 0.1374(3) 0.6456(3) 0.11948(18) 0.0520(9) Uani 1 1 d . . . . .
C20 C 0.1598(3) 0.6704(3) 0.05559(18) 0.0567(10) Uani 1 1 d . . . . .
H20 H 0.132395 0.647547 0.022782 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2215(3) 0.7279(3) 0.03954(17) 0.0532(9) Uani 1 1 d . . . . .
H21 H 0.236708 0.742173 -0.003781 0.064 Uiso 1 1 calc R U . . .
C22 C 0.0675(3) 0.5880(3) 0.1364(2) 0.0579(10) Uani 1 1 d . . . . .
C23 C -0.0523(3) 0.5116(3) 0.1185(2) 0.0690(11) Uani 1 1 d . . . . .
H23A H -0.134021 0.557441 0.111621 0.083 Uiso 1 1 calc R U . . .
H23B H -0.048017 0.496965 0.164644 0.083 Uiso 1 1 calc R U . . .
C24 C -0.0017(3) 0.4023(3) 0.0815(2) 0.0701(11) Uani 1 1 d . . . . .
H24A H -0.056665 0.373001 0.087639 0.084 Uiso 1 1 calc R U . . .
H24B H 0.008566 0.416210 0.035505 0.084 Uiso 1 1 calc R U . . .
C25 C 0.5637(4) 1.0488(4) 0.4080(2) 0.0785(13) Uani 1 1 d . . . . .
H25A H 0.583787 1.109014 0.407552 0.094 Uiso 1 1 calc R U . . .
H25B H 0.553904 1.028875 0.452936 0.094 Uiso 1 1 calc R U . . .
C26 C 0.4486(4) 1.0907(4) 0.3792(2) 0.0845(13) Uani 1 1 d . . . . .
H26A H 0.395047 1.167023 0.394263 0.101 Uiso 1 1 calc R U . . .
H26B H 0.462120 1.091321 0.332167 0.101 Uiso 1 1 calc R U . . .
C27 C 0.3774(3) 0.9699(3) 0.3546(2) 0.0646(11) Uani 1 1 d . . . . .
C28 C 0.3254(3) 0.8959(3) 0.36928(19) 0.0559(9) Uani 1 1 d . . . . .
C29 C 0.3030(3) 0.8681(3) 0.43252(19) 0.0663(11) Uani 1 1 d . . . . .
H29 H 0.324271 0.894828 0.466434 0.080 Uiso 1 1 calc R U . . .
C30 C 0.2502(3) 0.8024(3) 0.44630(19) 0.0639(10) Uani 1 1 d . . . . .
H30 H 0.236597 0.785099 0.489234 0.077 Uiso 1 1 calc R U . . .
C31 C 0.2167(3) 0.7612(3) 0.39713(17) 0.0510(9) Uani 1 1 d . . . . .
C32 C 0.2414(3) 0.7865(3) 0.33421(18) 0.0559(9) Uani 1 1 d . . . . .
H32 H 0.221559 0.758540 0.300230 0.067 Uiso 1 1 calc R U . . .
C33 C 0.2947(3) 0.8521(3) 0.32051(18) 0.0594(10) Uani 1 1 d . . . . .
H33 H 0.310429 0.867261 0.277454 0.071 Uiso 1 1 calc R U . . .
C34 C 0.0861(3) 0.7119(3) 0.47023(17) 0.0584(10) Uani 1 1 d . . . . .
C35 C 0.0082(3) 0.8187(4) 0.4940(2) 0.0791(13) Uani 1 1 d . . . . .
H35 H 0.002233 0.881815 0.471688 0.095 Uiso 1 1 calc R U . . .
C36 C -0.0623(4) 0.8297(6) 0.5532(3) 0.110(2) Uani 1 1 d . . . . .
H36 H -0.104547 0.903432 0.568818 0.132 Uiso 1 1 calc R U . A 1
C37A C -0.077(2) 0.773(3) 0.5830(9) 0.081(7) Uiso 0.36(4) 1 d . . P B 1
C37B C -0.0483(12) 0.7208(18) 0.5866(5) 0.090(4) Uiso 0.64(4) 1 d . . P B -1
C38 C 0.0177(5) 0.6343(6) 0.5608(3) 0.1145(19) Uani 1 1 d . . . . .
H38 H 0.020056 0.574193 0.585173 0.137 Uiso 1 1 calc R U . B 1
C39 C 0.0898(4) 0.6205(4) 0.5036(2) 0.0831(13) Uani 1 1 d . . . . .
H39 H 0.141368 0.548435 0.487504 0.100 Uiso 1 1 calc R U . . .
C40 C 0.1785(3) 0.6089(3) 0.36819(16) 0.0509(9) Uani 1 1 d . . . . .
C41 C 0.0851(3) 0.5941(3) 0.35454(18) 0.0602(10) Uani 1 1 d . . . . .
H41 H 0.009347 0.644197 0.371702 0.072 Uiso 1 1 calc R U . . .
C42 C 0.1042(3) 0.5061(3) 0.31598(18) 0.0597(10) Uani 1 1 d . . . . .
H42 H 0.040889 0.496413 0.308299 0.072 Uiso 1 1 calc R U . . .
C43 C 0.2141(3) 0.4318(3) 0.28829(17) 0.0548(9) Uani 1 1 d . . . . .
C44 C 0.3062(3) 0.4494(3) 0.30039(19) 0.0633(10) Uani 1 1 d . . . . .
H44 H 0.381222 0.401787 0.281132 0.076 Uiso 1 1 calc R U . . .
C45 C 0.2888(3) 0.5360(3) 0.34033(18) 0.0603(10) Uani 1 1 d . . . . .
H45 H 0.352182 0.545206 0.348479 0.072 Uiso 1 1 calc R U . . .
C46 C 0.2342(4) 0.3364(3) 0.24703(19) 0.0625(10) Uani 1 1 d . . . . .
C47 C 0.1854(4) 0.2139(3) 0.2007(2) 0.0768(12) Uani 1 1 d . . . . .
H47A H 0.185591 0.153195 0.227269 0.092 Uiso 1 1 calc R U . . .
H47B H 0.263210 0.187476 0.178038 0.092 Uiso 1 1 calc R U . . .
C48 C 0.0983(4) 0.2455(3) 0.15226(19) 0.0666(11) Uani 1 1 d . . . . .
H48A H 0.107938 0.177666 0.132361 0.080 Uiso 1 1 calc R U . . .
H48B H 0.019868 0.283874 0.174759 0.080 Uiso 1 1 calc R U . . .
C49 C 0.7444(4) 0.8777(4) 0.4154(2) 0.0773(12) Uani 1 1 d . . . . .
H49A H 0.749879 0.921832 0.449174 0.093 Uiso 1 1 calc R U . . .
H49B H 0.820597 0.839030 0.390393 0.093 Uiso 1 1 calc R U . . .
C50 C 0.7124(4) 0.7922(4) 0.4462(2) 0.0825(13) Uani 1 1 d . . . . .
H50A H 0.755304 0.760560 0.483652 0.099 Uiso 1 1 calc R U . . .
H50B H 0.629449 0.828594 0.461095 0.099 Uiso 1 1 calc R U . . .
C51 C 0.6566(4) 0.6938(3) 0.38219(19) 0.0629(10) Uani 1 1 d . . . . .
C52 C 0.6745(3) 0.6042(3) 0.33700(18) 0.0558(9) Uani 1 1 d . . . . .
C53 C 0.7849(3) 0.5255(3) 0.3114(2) 0.0656(11) Uani 1 1 d . . . . .
H53 H 0.848957 0.533371 0.319788 0.079 Uiso 1 1 calc R U . . .
C54 C 0.8036(3) 0.4365(3) 0.2741(2) 0.0685(11) Uani 1 1 d . . . . .
H54 H 0.879438 0.385115 0.257805 0.082 Uiso 1 1 calc R U . . .
C55 C 0.7098(3) 0.4220(3) 0.26018(18) 0.0571(10) Uani 1 1 d . . . . .
C56 C 0.5983(3) 0.5023(3) 0.28368(19) 0.0623(10) Uani 1 1 d . . . . .
H56 H 0.533969 0.496219 0.273810 0.075 Uiso 1 1 calc R U . . .
C57 C 0.5814(3) 0.5909(3) 0.32148(19) 0.0644(11) Uani 1 1 d . . . . .
H57 H 0.505562 0.643420 0.337041 0.077 Uiso 1 1 calc R U . . .
C58 C 0.8232(3) 0.2193(3) 0.2346(2) 0.0622(10) Uani 1 1 d . . . . .
C59 C 0.8646(4) 0.1895(4) 0.2941(2) 0.0831(13) Uani 1 1 d . . . . .
H59 H 0.831573 0.240532 0.328729 0.100 Uiso 1 1 calc R U . . .
C60 C 0.9577(4) 0.0807(4) 0.3024(3) 0.1103(19) Uani 1 1 d . . . . .
H60 H 0.994864 0.071909 0.339485 0.132 Uiso 1 1 calc R U . B 1
C61A C 0.9935(15) 0.0034(14) 0.2712(16) 0.078(6) Uiso 0.36(4) 1 d . . P B 1
C61B C 1.0092(9) 0.0054(8) 0.2428(9) 0.078(4) Uiso 0.64(4) 1 d . . P B -1
C62 C 0.9615(4) 0.0345(4) 0.1934(3) 0.0957(16) Uani 1 1 d . . . . .
H62 H 1.001450 -0.017112 0.159428 0.115 Uiso 1 1 calc R U . B 1
C63 C 0.8729(3) 0.1408(3) 0.1838(2) 0.0763(12) Uani 1 1 d . . . . .
H63 H 0.846015 0.160390 0.143164 0.092 Uiso 1 1 calc R U . . .
C64 C 0.6440(3) 0.3356(3) 0.1846(2) 0.0626(10) Uani 1 1 d . . . . .
C65 C 0.6055(3) 0.2558(3) 0.18724(19) 0.0634(10) Uani 1 1 d . . . . .
H65 H 0.636386 0.195636 0.215280 0.076 Uiso 1 1 calc R U . . .
C66 C 0.5226(3) 0.2649(3) 0.14894(19) 0.0618(10) Uani 1 1 d . . . . .
H66 H 0.499110 0.209954 0.151135 0.074 Uiso 1 1 calc R U . . .
C67 C 0.4733(3) 0.3535(3) 0.10720(19) 0.0634(10) Uani 1 1 d . . . . .
C68 C 0.5115(4) 0.4328(3) 0.1046(2) 0.0866(14) Uani 1 1 d . . . . .
H68 H 0.479450 0.493617 0.077114 0.104 Uiso 1 1 calc R U . . .
C69 C 0.5967(4) 0.4235(3) 0.1422(2) 0.0869(14) Uani 1 1 d . . . . .
H69 H 0.622260 0.476916 0.138885 0.104 Uiso 1 1 calc R U . . .
C70 C 0.3835(4) 0.3641(4) 0.0670(2) 0.0695(12) Uani 1 1 d . . . . .
C71 C 0.2687(3) 0.3062(4) 0.01875(19) 0.0739(12) Uani 1 1 d . . . . .
H71A H 0.307358 0.272823 -0.023529 0.089 Uiso 1 1 calc R U . . .
H71B H 0.219335 0.386169 0.013209 0.089 Uiso 1 1 calc R U . . .
C72 C 0.1940(4) 0.2537(3) 0.0467(2) 0.0727(12) Uani 1 1 d . . . . .
H72A H 0.151541 0.247861 0.012918 0.087 Uiso 1 1 calc R U . . .
H72B H 0.244732 0.178186 0.060773 0.087 Uiso 1 1 calc R U . . .
N1 N 0.6591(3) 0.9521(3) 0.37319(15) 0.0647(9) Uani 1 1 d . . . . .
N2 N 0.6669(3) 0.9128(3) 0.22813(16) 0.0780(10) Uani 1 1 d . . . . .
N3 N 0.3155(2) 0.8317(2) 0.07138(14) 0.0540(8) Uani 1 1 d . . . . .
N4 N 0.0124(3) 0.5712(2) 0.09687(16) 0.0636(9) Uani 1 1 d . . . . .
N5 N 0.1105(3) 0.3180(2) 0.10151(15) 0.0572(8) Uani 1 1 d . . . . .
N6 N 0.3969(3) 1.0182(3) 0.39818(18) 0.0760(10) Uani 1 1 d . . . . .
N7 N 0.1598(2) 0.6963(2) 0.41125(14) 0.0570(8) Uani 1 1 d . . . . .
N8 N 0.1564(3) 0.3103(3) 0.24223(15) 0.0675(9) Uani 1 1 d . . . . .
N9 N 0.7399(3) 0.7024(3) 0.40000(17) 0.0748(10) Uani 1 1 d . . . . .
N10 N 0.7292(3) 0.3272(2) 0.22403(16) 0.0669(9) Uani 1 1 d . . . . .
N11 N 0.3564(3) 0.2884(3) 0.06210(16) 0.0701(9) Uani 1 1 d . . . . .
C1S C 0.5866(10) 0.5341(12) 0.4994(7) 0.092(4) Uiso 0.5 1 d . . P C 1
C2S C 0.5108(10) 0.4503(9) 0.4777(5) 0.100(3) Uiso 0.5 1 d . . P C 1
C3S C 0.3761(10) 0.5728(11) 0.5500(6) 0.103(3) Uiso 0.5 1 d . . P C 1
C4S C 0.5398(14) 0.6023(14) 0.5323(8) 0.136(4) Uiso 0.5 1 d . . P C 1
C5S C 0.4348(12) 0.6208(13) 0.5615(7) 0.110(4) Uiso 0.5 1 d . . P C 1
C6S C 0.5451(15) 0.3413(13) 0.4283(8) 0.139(6) Uiso 0.5 1 d . . P C 1
C7S C 0.4083(8) 0.5136(10) 0.5207(5) 0.065(2) Uiso 0.5 1 d . . P C 1
H6A H 0.575(3) 0.750(3) 0.3949(18) 0.078 Uiso 1 1 d . U . . .
H3 H 0.320(3) 0.287(3) 0.2244(18) 0.078 Uiso 1 1 d . U . . .
H3A H 0.720(3) 0.749(3) 0.2328(18) 0.078 Uiso 1 1 d . U . . .
H2 H 0.356(3) 0.432(3) 0.0390(18) 0.078 Uiso 1 1 d . U . . .
H1 H 0.065(3) 0.569(3) 0.1825(19) 0.078 Uiso 1 1 d . U . . .
H4 H 0.396(3) 0.981(3) 0.3080(19) 0.078 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
C1 N1 1.466(5) . ?
C1 C2 1.510(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.459(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.255(5) . ?
C3 C4 1.472(5) . ?
C3 H3A 1.02(4) . ?
C4 C9 1.375(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.379(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(4) . ?
C7 N3 1.419(4) . ?
C8 C9 1.379(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.359(5) . ?
C10 C11 1.370(5) . ?
C10 N3 1.422(4) . ?
C11 C12 1.371(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.355(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.348(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.373(5) . ?
C16 C21 1.389(4) . ?
C16 N3 1.409(4) . ?
C17 C18 1.386(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(5) . ?
C19 C22 1.469(5) . ?
C20 C21 1.376(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N4 1.245(4) . ?
C22 H1 0.98(4) . ?
C23 N4 1.454(4) . ?
C23 C24 1.504(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N5 1.458(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N1 1.450(5) . ?
C25 C26 1.518(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N6 1.458(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N6 1.253(5) . ?
C27 C28 1.464(5) . ?
C27 H4 0.99(4) . ?
C28 C33 1.381(5) . ?
C28 C29 1.387(5) . ?
C29 C30 1.370(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(5) . ?
C31 N7 1.405(4) . ?
C32 C33 1.373(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.376(5) . ?
C34 C35 1.381(5) . ?
C34 N7 1.423(4) . ?
C35 C36 1.416(7) . ?
C35 H35 0.9300 . ?
C36 C37A 1.04(3) . ?
C36 C37B 1.54(2) . ?
C36 H36 0.9300 . ?
C37A C37B 0.63(2) . ?
C37A C38 1.73(3) . ?
C37B C38 1.175(18) . ?
C38 C39 1.388(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.372(5) . ?
C40 C41 1.390(5) . ?
C40 N7 1.421(4) . ?
C41 C42 1.368(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.373(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.386(5) . ?
C43 C46 1.479(5) . ?
C44 C45 1.377(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 N8 1.242(4) . ?
C46 H3 1.06(4) . ?
C47 N8 1.461(4) . ?
C47 C48 1.499(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 N5 1.457(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 N1 1.449(5) . ?
C49 C50 1.507(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 N9 1.458(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 N9 1.247(5) . ?
C51 C52 1.476(5) . ?
C51 H6A 0.98(4) . ?
C52 C53 1.379(5) . ?
C52 C57 1.386(5) . ?
C53 C54 1.366(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.394(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.382(5) . ?
C55 N10 1.415(4) . ?
C56 C57 1.375(5) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.370(5) . ?
C58 C63 1.391(5) . ?
C58 N10 1.418(4) . ?
C59 C60 1.412(6) . ?
C59 H59 0.9300 . ?
C60 C61A 1.12(2) . ?
C60 C61B 1.509(17) . ?
C60 H60 0.9300 . ?
C61A C61B 0.61(2) . ?
C61A C62 1.70(3) . ?
C61B C62 1.211(15) . ?
C62 C63 1.374(6) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C69 1.380(5) . ?
C64 C65 1.391(5) . ?
C64 N10 1.415(4) . ?
C65 C66 1.372(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.381(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.384(5) . ?
C67 C70 1.464(5) . ?
C68 C69 1.386(5) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 N11 1.248(5) . ?
C70 H2 1.00(4) . ?
C71 N11 1.460(5) . ?
C71 C72 1.518(5) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 N5 1.459(5) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C1S C7S 0.755(13) 2_666 ?
C1S C4S 1.054(16) . ?
C1S C2S 1.228(14) 2_666 ?
C1S C3S 1.648(17) 2_666 ?
C1S C2S 1.925(17) . ?
C2S C5S 1.171(15) 2_666 ?
C2S C4S 1.218(16) 2_666 ?
C2S C7S 1.367(13) 2_666 ?
C2S C3S 1.413(16) 2_666 ?
C2S C7S 1.419(16) . ?
C2S C2S 1.56(2) 2_666 ?
C2S C6S 1.68(2) . ?
C3S C7S 0.921(12) . ?
C3S C5S 1.267(15) . ?
C3S C6S 1.980(19) 2_666 ?
C4S C6S 1.231(19) 2_666 ?
C4S C5S 1.35(2) . ?
C4S C7S 1.756(19) 2_666 ?
C5S C6S 0.727(19) 2_666 ?
C5S C7S 1.90(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
N1 C1 C2 112.2(4) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 109.4(4) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 122.0(4) . . ?
N2 C3 H3A 122(2) . . ?
C4 C3 H3A 116(2) . . ?
C9 C4 C5 117.3(3) . . ?
C9 C4 C3 121.4(4) . . ?
C5 C4 C3 121.2(4) . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 118.6(3) . . ?
C6 C7 N3 120.7(3) . . ?
C8 C7 N3 120.7(3) . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 121.7(3) . . ?
C4 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C15 C10 C11 118.7(3) . . ?
C15 C10 N3 120.8(3) . . ?
C11 C10 N3 120.6(3) . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.8(4) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C21 118.6(3) . . ?
C17 C16 N3 121.7(3) . . ?
C21 C16 N3 119.6(3) . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 121.7(4) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 117.5(3) . . ?
C18 C19 C22 121.3(4) . . ?
C20 C19 C22 121.2(3) . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C16 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
N4 C22 C19 123.1(4) . . ?
N4 C22 H1 124(2) . . ?
C19 C22 H1 113(2) . . ?
N4 C23 C24 109.8(3) . . ?
N4 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
N4 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N5 C24 C23 113.0(3) . . ?
N5 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
N5 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
N1 C25 C26 112.8(3) . . ?
N1 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N1 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N6 C26 C25 110.1(3) . . ?
N6 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
N6 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N6 C27 C28 122.4(4) . . ?
N6 C27 H4 121(2) . . ?
C28 C27 H4 116(2) . . ?
C33 C28 C29 117.0(4) . . ?
C33 C28 C27 121.2(4) . . ?
C29 C28 C27 121.8(4) . . ?
C30 C29 C28 121.7(4) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 117.5(3) . . ?
C32 C31 N7 121.5(3) . . ?
C30 C31 N7 121.0(3) . . ?
C33 C32 C31 121.5(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C28 121.4(4) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
C39 C34 C35 119.1(4) . . ?
C39 C34 N7 120.3(4) . . ?
C35 C34 N7 120.6(4) . . ?
C34 C35 C36 118.5(5) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C37A C36 C35 133.9(18) . . ?
C37A C36 C37B 17.3(15) . . ?
C35 C36 C37B 117.5(7) . . ?
C37A C36 H36 113.1 . . ?
C35 C36 H36 113.1 . . ?
C37B C36 H36 129.0 . . ?
C37B C37A C36 133(3) . . ?
C37B C37A C38 23(2) . . ?
C36 C37A C38 113.0(18) . . ?
C37A C37B C38 145(3) . . ?
C37A C37B C36 29(2) . . ?
C38 C37B C36 118.4(9) . . ?
C37B C38 C39 125.5(10) . . ?
C37B C38 C37A 12.0(10) . . ?
C39 C38 C37A 114.1(8) . . ?
C37B C38 H38 111.4 . . ?
C39 C38 H38 123.0 . . ?
C37A C38 H38 123.0 . . ?
C34 C39 C38 121.0(5) . . ?
C34 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C45 C40 C41 118.6(3) . . ?
C45 C40 N7 121.0(3) . . ?
C41 C40 N7 120.4(3) . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 121.9(3) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C44 117.5(3) . . ?
C42 C43 C46 121.6(3) . . ?
C44 C43 C46 121.0(3) . . ?
C45 C44 C43 121.3(3) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C40 C45 C44 120.4(3) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
N8 C46 C43 122.1(4) . . ?
N8 C46 H3 121(2) . . ?
C43 C46 H3 117(2) . . ?
N8 C47 C48 110.5(3) . . ?
N8 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
N8 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
N5 C48 C47 112.9(3) . . ?
N5 C48 H48A 109.0 . . ?
C47 C48 H48A 109.0 . . ?
N5 C48 H48B 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
N1 C49 C50 111.9(3) . . ?
N1 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
N1 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
N9 C50 C49 110.7(4) . . ?
N9 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
N9 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
N9 C51 C52 122.3(4) . . ?
N9 C51 H6A 122(2) . . ?
C52 C51 H6A 116(2) . . ?
C53 C52 C57 116.7(3) . . ?
C53 C52 C51 121.7(3) . . ?
C57 C52 C51 121.5(3) . . ?
C54 C53 C52 122.4(3) . . ?
C54 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
C53 C54 C55 120.5(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 117.7(3) . . ?
C56 C55 N10 121.6(3) . . ?
C54 C55 N10 120.7(3) . . ?
C57 C56 C55 120.8(3) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C52 121.7(3) . . ?
C56 C57 H57 119.1 . . ?
C52 C57 H57 119.1 . . ?
C59 C58 C63 119.1(4) . . ?
C59 C58 N10 121.6(4) . . ?
C63 C58 N10 119.3(4) . . ?
C58 C59 C60 119.5(5) . . ?
C58 C59 H59 120.3 . . ?
C60 C59 H59 120.3 . . ?
C61A C60 C59 130.0(12) . . ?
C61A C60 C61B 20.5(13) . . ?
C59 C60 C61B 116.5(6) . . ?
C61A C60 H60 115.0 . . ?
C59 C60 H60 115.0 . . ?
C61B C60 H60 125.4 . . ?
C61B C61A C60 119(3) . . ?
C61B C61A C62 30.0(17) . . ?
C60 C61A C62 112.0(15) . . ?
C61A C61B C62 136(2) . . ?
C61A C61B C60 40(2) . . ?
C62 C61B C60 119.7(8) . . ?
C61B C62 C63 124.0(7) . . ?
C61B C62 C61A 14.5(7) . . ?
C63 C62 C61A 115.7(7) . . ?
C61B C62 H62 112.6 . . ?
C63 C62 H62 122.1 . . ?
C61A C62 H62 122.1 . . ?
C62 C63 C58 120.4(5) . . ?
C62 C63 H63 119.8 . . ?
C58 C63 H63 119.8 . . ?
C69 C64 C65 118.0(4) . . ?
C69 C64 N10 120.7(4) . . ?
C65 C64 N10 121.2(4) . . ?
C66 C65 C64 120.8(4) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C65 C66 C67 121.6(4) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 H66 119.2 . . ?
C66 C67 C68 117.5(4) . . ?
C66 C67 C70 121.7(4) . . ?
C68 C67 C70 120.8(4) . . ?
C67 C68 C69 121.3(4) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
C64 C69 C68 120.7(4) . . ?
C64 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
N11 C70 C67 122.8(4) . . ?
N11 C70 H2 124(2) . . ?
C67 C70 H2 113(2) . . ?
N11 C71 C72 110.1(3) . . ?
N11 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
N11 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
N5 C72 C71 112.8(3) . . ?
N5 C72 H72A 109.0 . . ?
C71 C72 H72A 109.0 . . ?
N5 C72 H72B 109.0 . . ?
C71 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C49 N1 C25 112.3(3) . . ?
C49 N1 C1 111.5(3) . . ?
C25 N1 C1 111.0(3) . . ?
C3 N2 C2 118.2(4) . . ?
C16 N3 C7 120.9(3) . . ?
C16 N3 C10 118.7(3) . . ?
C7 N3 C10 119.4(3) . . ?
C22 N4 C23 118.5(3) . . ?
C48 N5 C24 112.8(3) . . ?
C48 N5 C72 112.1(3) . . ?
C24 N5 C72 112.6(3) . . ?
C27 N6 C26 118.7(4) . . ?
C31 N7 C40 120.8(3) . . ?
C31 N7 C34 121.4(3) . . ?
C40 N7 C34 117.7(3) . . ?
C46 N8 C47 117.8(4) . . ?
C51 N9 C50 117.7(4) . . ?
C55 N10 C64 119.8(3) . . ?
C55 N10 C58 120.8(3) . . ?
C64 N10 C58 118.6(3) . . ?
C70 N11 C71 118.2(4) . . ?
C7S C1S C4S 152(2) 2_666 . ?
C7S C1S C2S 88.1(15) 2_666 2_666 ?
C4S C1S C2S 64.0(11) . 2_666 ?
C7S C1S C3S 11.7(11) 2_666 2_666 ?
C4S C1S C3S 163.6(14) . 2_666 ?
C2S C1S C3S 99.7(12) 2_666 2_666 ?
C7S C1S C2S 34.1(11) 2_666 . ?
C4S C1S C2S 117.9(13) . . ?
C2S C1S C2S 53.9(10) 2_666 . ?
C3S C1S C2S 45.8(6) 2_666 . ?
C5S C2S C4S 68.5(12) 2_666 2_666 ?
C5S C2S C1S 119.4(15) 2_666 2_666 ?
C4S C2S C1S 51.0(9) 2_666 2_666 ?
C5S C2S C7S 96.5(13) 2_666 2_666 ?
C4S C2S C7S 164.7(15) 2_666 2_666 ?
C1S C2S C7S 144.1(13) 2_666 2_666 ?
C5S C2S C3S 57.8(10) 2_666 2_666 ?
C4S C2S C3S 126.2(14) 2_666 2_666 ?
C1S C2S C3S 177.2(14) 2_666 2_666 ?
C7S C2S C3S 38.7(6) 2_666 2_666 ?
C5S C2S C7S 151.5(15) 2_666 . ?
C4S C2S C7S 83.1(12) 2_666 . ?
C1S C2S C7S 32.1(7) 2_666 . ?
C7S C2S C7S 112.0(9) 2_666 . ?
C3S C2S C7S 150.7(11) 2_666 . ?
C5S C2S C2S 154.0(17) 2_666 2_666 ?
C4S C2S C2S 137.4(18) 2_666 2_666 ?
C1S C2S C2S 86.5(13) 2_666 2_666 ?
C7S C2S C2S 57.6(9) 2_666 2_666 ?
C3S C2S C2S 96.3(12) 2_666 2_666 ?
C7S C2S C2S 54.4(8) . 2_666 ?
C5S C2S C6S 21.4(10) 2_666 . ?
C4S C2S C6S 47.1(9) 2_666 . ?
C1S C2S C6S 98.1(12) 2_666 . ?
C7S C2S C6S 117.8(13) 2_666 . ?
C3S C2S C6S 79.2(11) 2_666 . ?
C7S C2S C6S 130.2(12) . . ?
C2S C2S C6S 175.4(16) 2_666 . ?
C5S C2S C1S 114.5(13) 2_666 . ?
C4S C2S C1S 176.3(13) 2_666 . ?
C1S C2S C1S 126.1(10) 2_666 . ?
C7S C2S C1S 18.1(6) 2_666 . ?
C3S C2S C1S 56.7(8) 2_666 . ?
C7S C2S C1S 93.9(7) . . ?
C2S C2S C1S 39.5(7) 2_666 . ?
C6S C2S C1S 135.9(11) . . ?
C7S C3S C5S 119.4(15) . . ?
C7S C3S C2S 67.9(11) . 2_666 ?
C5S C3S C2S 51.5(8) . 2_666 ?
C7S C3S C1S 9.5(9) . 2_666 ?
C5S C3S C1S 128.9(12) . 2_666 ?
C2S C3S C1S 77.5(9) 2_666 2_666 ?
C7S C3S C6S 124.3(13) . 2_666 ?
C5S C3S C6S 5.0(10) . 2_666 ?
C2S C3S C6S 56.3(8) 2_666 2_666 ?
C1S C3S C6S 133.8(9) 2_666 2_666 ?
C1S C4S C2S 64.9(12) . 2_666 ?
C1S C4S C6S 151.2(19) . 2_666 ?
C2S C4S C6S 86.5(14) 2_666 2_666 ?
C1S C4S C5S 118.9(16) . . ?
C2S C4S C5S 54.1(9) 2_666 . ?
C6S C4S C5S 32.4(10) 2_666 . ?
C1S C4S C7S 11.6(9) . 2_666 ?
C2S C4S C7S 53.4(10) 2_666 2_666 ?
C6S C4S C7S 139.8(15) 2_666 2_666 ?
C5S C4S C7S 107.4(13) . 2_666 ?
C6S C5S C2S 123(2) 2_666 2_666 ?
C6S C5S C3S 166(3) 2_666 . ?
C2S C5S C3S 70.7(13) 2_666 . ?
C6S C5S C4S 65.1(19) 2_666 . ?
C2S C5S C4S 57.4(11) 2_666 . ?
C3S C5S C4S 128.0(17) . . ?
C6S C5S C7S 168(3) 2_666 . ?
C2S C5S C7S 45.7(9) 2_666 . ?
C3S C5S C7S 25.0(7) . . ?
C4S C5S C7S 103.1(14) . . ?
C5S C6S C4S 82(2) 2_666 2_666 ?
C5S C6S C2S 36.0(17) 2_666 . ?
C4S C6S C2S 46.4(9) 2_666 . ?
C5S C6S C3S 8.8(18) 2_666 2_666 ?
C4S C6S C3S 90.9(12) 2_666 2_666 ?
C2S C6S C3S 44.5(7) . 2_666 ?
C1S C7S C3S 159(2) 2_666 . ?
C1S C7S C2S 127.8(16) 2_666 2_666 ?
C3S C7S C2S 73.4(12) . 2_666 ?
C1S C7S C2S 59.8(12) 2_666 . ?
C3S C7S C2S 141.4(15) . . ?
C2S C7S C2S 68.0(9) 2_666 . ?
C1S C7S C4S 16.3(12) 2_666 2_666 ?
C3S C7S C4S 174.9(14) . 2_666 ?
C2S C7S C4S 111.5(10) 2_666 2_666 ?
C2S C7S C4S 43.5(6) . 2_666 ?
C1S C7S C5S 165.6(16) 2_666 . ?
C3S C7S C5S 35.6(9) . . ?
C2S C7S C5S 37.8(6) 2_666 . ?
C2S C7S C5S 105.8(9) . . ?
C4S C7S C5S 149.3(8) 2_666 . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.042



_vrf_PLAT201_COC-1               
;
RESPONSE: The two carbon atoms at the terminal position of the 
phenyl rings are disordered in two positions. The thermal parameters 
were unable to refined for these carbon atoms.
;

_vrf_PLAT315_COC-1               
;
RESPONSE: These carbon atoms are part of highly disordered 
toluene solvent molecule. The hydrogen atoms for these solvent 
molecules were could not be reliably located. 
;

#===END






_exptl_crystal_preparation       Luminescent
