# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_13GP
_database_code_depnum_ccdc_archive 'CCDC 2284117'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H56 N6, 0.85(C6 H14), 0.15(C H Cl3)'
_chemical_formula_sum            'C69.25 H68.05 Cl0.45 N6'
_chemical_formula_weight         1000.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1216 '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                   12.857(3)
_cell_length_b                   12.102(2)
_cell_length_c                   18.856(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.22(3)
_cell_angle_gamma                90
_cell_volume                     2844.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5492
_cell_measurement_theta_min      1.425
_cell_measurement_theta_max      31.086

_exptl_crystal_description       'Thin plates'
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             1066
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66828
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.425
_diffrn_reflns_theta_max         31.086
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12438
_reflns_number_gt                9693
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq (Ufactors=1.5Ueq for methyl groups). Anisotropic thermal motion
modeling has been applied to all atoms with occupancies higher than 50%.
Geometric and thermal motion restrains (SAME, SIMU) have been used for 
disordered fragments.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1133P)²+1.0461P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12438
_refine_ls_number_parameters     366
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.2234
_refine_ls_wR_factor_gt          0.2106
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.069
_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_2 C 0.53860(18) 0.6192(2) 0.15511(12) 0.0505(5) Uani 0.839(4) 1 d . . P A 1
H1A_2 H 0.528100 0.551233 0.180714 0.076 Uiso 0.839(4) 1 calc R U P A 1
H1B_2 H 0.505068 0.681272 0.174468 0.076 Uiso 0.839(4) 1 calc R U P A 1
H1C_2 H 0.615573 0.633437 0.162548 0.076 Uiso 0.839(4) 1 calc R U P A 1
C2_2 C 0.48825(16) 0.60657(19) 0.07498(12) 0.0467(5) Uani 0.839(4) 1 d . . P A
1
H2A_2 H 0.500486 0.675254 0.049686 0.056 Uiso 0.839(4) 1 calc R U P A 1
H2B_2 H 0.409815 0.597839 0.067949 0.056 Uiso 0.839(4) 1 calc R U P A 1
C3_2 C 0.52979(15) 0.5106(2) 0.03961(11) 0.0465(5) Uani 0.839(4) 1 d . . P A 1
H3A_2 H 0.525514 0.443179 0.068518 0.056 Uiso 0.839(4) 1 calc R U P A 1
H3B_2 H 0.606429 0.523721 0.041519 0.056 Uiso 0.839(4) 1 calc R U P A 1
C1_3 C 0.570(2) 0.5561(11) 0.1409(19) 0.113(10) Uiso 0.070(2) 1 d D U P B -2
H1_3 H 0.617238 0.573238 0.190251 0.136 Uiso 0.070(2) 1 calc R U P B -2
Cl2_3 Cl 0.4650(10) 0.6521(8) 0.1255(7) 0.087(4) Uiso 0.070(2) 1 d D U P B -2
Cl1_3 Cl 0.6492(17) 0.5726(15) 0.0781(16) 0.203(11) Uiso 0.070(2) 1 d D U P B
-2
Cl3_3 Cl 0.5277(8) 0.4191(7) 0.1445(6) 0.073(3) Uiso 0.070(2) 1 d D U P B -2
C1_1 C 0.50520(8) 0.54902(10) 0.43552(6) 0.0259(2) Uani 1 1 d . . . . .
C_1 C 0.50927(9) 0.61793(12) 0.37435(7) 0.0319(2) Uani 1 1 d . . . . .
N_1 N 0.51037(10) 0.67930(14) 0.32809(8) 0.0441(3) Uani 1 1 d . . . . .
C2_1 C 0.60240(8) 0.52248(10) 0.48614(6) 0.0254(2) Uani 1 1 d . . . . .
C3_1 C 0.59674(8) 0.47527(10) 0.55317(6) 0.02522(19) Uani 1 1 d . . . . .
N2_1 N 0.68921(7) 0.44931(9) 0.60824(5) 0.02557(18) Uani 1 1 d . . . . .
N1_1 N 0.70077(7) 0.54423(10) 0.46902(5) 0.02757(19) Uani 1 1 d . . . . .
C19_1 C 0.76273(9) 0.37080(10) 0.59350(6) 0.0269(2) Uani 1 1 d . . . . .
C25_1 C 0.73610(10) 0.42210(11) 0.74155(6) 0.0304(2) Uani 1 1 d . . . . .
H25_1 H 0.759716 0.349163 0.735320 0.037 Uiso 1 1 calc R U . . .
C30_1 C 0.69676(8) 0.48900(10) 0.68057(6) 0.0259(2) Uani 1 1 d . . . . .
C7_1 C 0.77820(9) 0.61083(11) 0.51719(6) 0.0280(2) Uani 1 1 d . . . . .
C24_1 C 0.87105(9) 0.37450(12) 0.63044(7) 0.0319(2) Uani 1 1 d . . . . .
H24_1 H 0.896617 0.431107 0.665269 0.038 Uiso 1 1 calc R U . . .
C18_1 C 0.71817(9) 0.50749(11) 0.40130(6) 0.0288(2) Uani 1 1 d . . . . .
C20_1 C 0.72788(11) 0.28836(12) 0.54169(7) 0.0338(2) Uani 1 1 d . . . . .
H20_1 H 0.654431 0.284652 0.516125 0.041 Uiso 1 1 calc R U . . .
C8_1 C 0.74616(10) 0.70554(12) 0.54761(7) 0.0327(2) Uani 1 1 d . . . . .
H8_1 H 0.672719 0.726556 0.535595 0.039 Uiso 1 1 calc R U . . .
C13_1 C 0.78313(11) 0.56846(13) 0.36628(7) 0.0342(3) Uani 1 1 d . . . . .
H13_1 H 0.816426 0.634489 0.387919 0.041 Uiso 1 1 calc R U . . .
C17_1 C 0.66945(11) 0.41158(12) 0.36797(7) 0.0340(2) Uani 1 1 d . . . . .
H17_1 H 0.626042 0.368607 0.391601 0.041 Uiso 1 1 calc R U . . .
C11_1 C 0.96152(11) 0.64858(15) 0.58088(8) 0.0410(3) Uani 1 1 d . . . . .
H11_1 H 1.035381 0.629417 0.591268 0.049 Uiso 1 1 calc R U . . .
C12_1 C 0.88667(9) 0.58269(13) 0.53367(7) 0.0344(3) Uani 1 1 d . . . . .
H12_1 H 0.909426 0.518527 0.512649 0.041 Uiso 1 1 calc R U . . .
C14_1 C 0.79905(13) 0.53260(14) 0.29989(8) 0.0397(3) Uani 1 1 d . . . . .
H14_1 H 0.844781 0.573752 0.277094 0.048 Uiso 1 1 calc R U . . .
C26_1 C 0.74079(11) 0.46196(13) 0.81127(7) 0.0340(3) Uani 1 1 d . . . . .
H26_1 H 0.768364 0.415754 0.852317 0.041 Uiso 1 1 calc R U . . .
C23_1 C 0.94133(11) 0.29519(13) 0.61613(9) 0.0380(3) Uani 1 1 d . . . . .
H23_1 H 1.014535 0.297518 0.642362 0.046 Uiso 1 1 calc R U . . .
C10_1 C 0.93018(12) 0.74177(16) 0.61306(8) 0.0432(4) Uani 1 1 d . . . . .
C21_1 C 0.80030(15) 0.21134(13) 0.52721(8) 0.0416(3) Uani 1 1 d . . . . .
H21_1 H 0.775698 0.156568 0.490864 0.050 Uiso 1 1 calc R U . . .
C9_1 C 0.82201(13) 0.76982(14) 0.59588(8) 0.0404(3) Uani 1 1 d . . . . .
H9_1 H 0.799390 0.833672 0.617296 0.048 Uiso 1 1 calc R U . . .
C29_1 C 0.66133(10) 0.59496(11) 0.69111(7) 0.0300(2) Uani 1 1 d . . . . .
H29_1 H 0.633795 0.641259 0.650108 0.036 Uiso 1 1 calc R U . . .
C22_1 C 0.90744(14) 0.21269(14) 0.56456(9) 0.0416(3) Uani 1 1 d . . . . .
C15_1 C 0.74920(14) 0.43709(14) 0.26574(8) 0.0406(3) Uani 1 1 d . . . . .
C27_1 C 0.70614(11) 0.56772(12) 0.82251(7) 0.0332(2) Uani 1 1 d . . . . .
C28_1 C 0.66597(11) 0.63341(12) 0.76119(7) 0.0336(2) Uani 1 1 d . . . . .
H28_1 H 0.641296 0.705894 0.767469 0.040 Uiso 1 1 calc R U . . .
C16_1 C 0.68373(14) 0.37827(13) 0.30068(8) 0.0401(3) Uani 1 1 d . . . . .
H16_1 H 0.647984 0.313953 0.278083 0.048 Uiso 1 1 calc R U . . .
C10A_1 C 1.01186(17) 0.8109(2) 0.66541(11) 0.0641(6) Uani 1 1 d . . . . .
H10A_1 H 1.000960 0.803557 0.714843 0.096 Uiso 1 1 calc R U . . .
H10B_1 H 1.003563 0.888550 0.650282 0.096 Uiso 1 1 calc R U . . .
H10C_1 H 1.084189 0.785654 0.665182 0.096 Uiso 1 1 calc R U . . .
C15A_1 C 0.7649(2) 0.40029(17) 0.19285(10) 0.0549(5) Uani 1 1 d . . . . .
H15A_1 H 0.832477 0.359391 0.200199 0.082 Uiso 1 1 calc R U . . .
H15B_1 H 0.767186 0.465112 0.162122 0.082 Uiso 1 1 calc R U . . .
H15C_1 H 0.705172 0.352392 0.168742 0.082 Uiso 1 1 calc R U . . .
C27A_1 C 0.71024(14) 0.61043(15) 0.89812(8) 0.0422(3) Uani 1 1 d . . . . .
H27A_1 H 0.750735 0.679817 0.906098 0.063 Uiso 1 1 calc R U . . .
H27B_1 H 0.745563 0.555792 0.934475 0.063 Uiso 1 1 calc R U . . .
H27C_1 H 0.637102 0.623474 0.903013 0.063 Uiso 1 1 calc R U . . .
C22A_1 C 0.98468(19) 0.12658(18) 0.55056(13) 0.0600(5) Uani 1 1 d . . . . .
H22A_1 H 0.944450 0.062496 0.526426 0.090 Uiso 1 1 calc R U . . .
H22B_1 H 1.032299 0.103524 0.597159 0.090 Uiso 1 1 calc R U . . .
H22C_1 H 1.027510 0.157706 0.519001 0.090 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
C1_2 C2_2 1.498(3) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C3_2 1.502(3) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C3_2 1.524(4) 3_665 ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C1_3 Cl2_3 1.751(13) . ?
C1_3 Cl3_3 1.752(13) . ?
C1_3 Cl1_3 1.754(9) . ?
C1_3 H1_3 1.0000 . ?
C1_1 C3_1 1.4095(15) 3_666 ?
C1_1 C2_1 1.4107(16) . ?
C1_1 C_1 1.4347(17) . ?
C_1 N_1 1.1484(18) . ?
C2_1 N1_1 1.4048(14) . ?
C2_1 C3_1 1.4052(16) . ?
C3_1 N2_1 1.4085(15) . ?
N2_1 C19_1 1.4151(15) . ?
N2_1 C30_1 1.4266(15) . ?
N1_1 C18_1 1.4208(16) . ?
N1_1 C7_1 1.4218(15) . ?
C19_1 C20_1 1.3913(18) . ?
C19_1 C24_1 1.3966(17) . ?
C25_1 C26_1 1.3878(18) . ?
C25_1 C30_1 1.3956(17) . ?
C25_1 H25_1 0.9500 . ?
C30_1 C29_1 1.3913(18) . ?
C7_1 C8_1 1.3888(19) . ?
C7_1 C12_1 1.3945(17) . ?
C24_1 C23_1 1.3894(19) . ?
C24_1 H24_1 0.9500 . ?
C18_1 C17_1 1.3932(19) . ?
C18_1 C13_1 1.3961(18) . ?
C20_1 C21_1 1.391(2) . ?
C20_1 H20_1 0.9500 . ?
C8_1 C9_1 1.3958(19) . ?
C8_1 H8_1 0.9500 . ?
C13_1 C14_1 1.3868(19) . ?
C13_1 H13_1 0.9500 . ?
C17_1 C16_1 1.3858(19) . ?
C17_1 H17_1 0.9500 . ?
C11_1 C10_1 1.387(3) . ?
C11_1 C12_1 1.391(2) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
C14_1 C15_1 1.399(2) . ?
C14_1 H14_1 0.9500 . ?
C26_1 C27_1 1.388(2) . ?
C26_1 H26_1 0.9500 . ?
C23_1 C22_1 1.387(2) . ?
C23_1 H23_1 0.9500 . ?
C10_1 C9_1 1.390(2) . ?
C10_1 C10A_1 1.506(2) . ?
C21_1 C22_1 1.385(3) . ?
C21_1 H21_1 0.9500 . ?
C9_1 H9_1 0.9500 . ?
C29_1 C28_1 1.3885(18) . ?
C29_1 H29_1 0.9500 . ?
C22_1 C22A_1 1.507(2) . ?
C15_1 C16_1 1.386(2) . ?
C15_1 C15A_1 1.505(2) . ?
C27_1 C28_1 1.3936(19) . ?
C27_1 C27A_1 1.5052(19) . ?
C28_1 H28_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
C10A_1 H10A_1 0.9800 . ?
C10A_1 H10B_1 0.9800 . ?
C10A_1 H10C_1 0.9800 . ?
C15A_1 H15A_1 0.9800 . ?
C15A_1 H15B_1 0.9800 . ?
C15A_1 H15C_1 0.9800 . ?
C27A_1 H27A_1 0.9800 . ?
C27A_1 H27B_1 0.9800 . ?
C27A_1 H27C_1 0.9800 . ?
C22A_1 H22A_1 0.9800 . ?
C22A_1 H22B_1 0.9800 . ?
C22A_1 H22C_1 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
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C1_2 C2_2 C3_2 114.48(19) . . ?
C1_2 C2_2 H2A_2 108.6 . . ?
C3_2 C2_2 H2A_2 108.6 . . ?
C1_2 C2_2 H2B_2 108.6 . . ?
C3_2 C2_2 H2B_2 108.6 . . ?
H2A_2 C2_2 H2B_2 107.6 . . ?
C2_2 C3_2 C3_2 114.7(2) . 3_665 ?
C2_2 C3_2 H3A_2 108.6 . . ?
C3_2 C3_2 H3A_2 108.6 3_665 . ?
C2_2 C3_2 H3B_2 108.6 . . ?
C3_2 C3_2 H3B_2 108.6 3_665 . ?
H3A_2 C3_2 H3B_2 107.6 . . ?
Cl2_3 C1_3 Cl3_3 113.6(13) . . ?
Cl2_3 C1_3 Cl1_3 111.4(10) . . ?
Cl3_3 C1_3 Cl1_3 111.8(11) . . ?
Cl2_3 C1_3 H1_3 106.5 . . ?
Cl3_3 C1_3 H1_3 106.5 . . ?
Cl1_3 C1_3 H1_3 106.5 . . ?
C3_1 C1_1 C2_1 123.53(10) 3_666 . ?
C3_1 C1_1 C_1 117.49(10) 3_666 . ?
C2_1 C1_1 C_1 118.37(10) . . ?
N_1 C_1 C1_1 175.08(16) . . ?
N1_1 C2_1 C3_1 122.10(10) . . ?
N1_1 C2_1 C1_1 119.99(10) . . ?
C3_1 C2_1 C1_1 117.91(10) . . ?
C2_1 C3_1 N2_1 122.21(10) . . ?
C2_1 C3_1 C1_1 118.45(10) . 3_666 ?
N2_1 C3_1 C1_1 119.33(10) . 3_666 ?
C3_1 N2_1 C19_1 119.24(9) . . ?
C3_1 N2_1 C30_1 118.46(9) . . ?
C19_1 N2_1 C30_1 121.47(9) . . ?
C2_1 N1_1 C18_1 119.82(10) . . ?
C2_1 N1_1 C7_1 119.21(10) . . ?
C18_1 N1_1 C7_1 120.76(10) . . ?
C20_1 C19_1 C24_1 118.88(12) . . ?
C20_1 C19_1 N2_1 120.27(11) . . ?
C24_1 C19_1 N2_1 120.85(11) . . ?
C26_1 C25_1 C30_1 120.10(12) . . ?
C26_1 C25_1 H25_1 120.0 . . ?
C30_1 C25_1 H25_1 120.0 . . ?
C29_1 C30_1 C25_1 118.83(11) . . ?
C29_1 C30_1 N2_1 119.93(10) . . ?
C25_1 C30_1 N2_1 121.21(11) . . ?
C8_1 C7_1 C12_1 119.43(12) . . ?
C8_1 C7_1 N1_1 119.97(11) . . ?
C12_1 C7_1 N1_1 120.59(12) . . ?
C23_1 C24_1 C19_1 119.83(13) . . ?
C23_1 C24_1 H24_1 120.1 . . ?
C19_1 C24_1 H24_1 120.1 . . ?
C17_1 C18_1 C13_1 118.81(12) . . ?
C17_1 C18_1 N1_1 120.89(11) . . ?
C13_1 C18_1 N1_1 120.28(12) . . ?
C21_1 C20_1 C19_1 120.18(13) . . ?
C21_1 C20_1 H20_1 119.9 . . ?
C19_1 C20_1 H20_1 119.9 . . ?
C7_1 C8_1 C9_1 119.91(13) . . ?
C7_1 C8_1 H8_1 120.0 . . ?
C9_1 C8_1 H8_1 120.0 . . ?
C14_1 C13_1 C18_1 119.98(14) . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C18_1 C13_1 H13_1 120.0 . . ?
C16_1 C17_1 C18_1 120.61(13) . . ?
C16_1 C17_1 H17_1 119.7 . . ?
C18_1 C17_1 H17_1 119.7 . . ?
C10_1 C11_1 C12_1 121.12(14) . . ?
C10_1 C11_1 H11_1 119.4 . . ?
C12_1 C11_1 H11_1 119.4 . . ?
C11_1 C12_1 C7_1 119.97(15) . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C7_1 C12_1 H12_1 120.0 . . ?
C13_1 C14_1 C15_1 121.42(14) . . ?
C13_1 C14_1 H14_1 119.3 . . ?
C15_1 C14_1 H14_1 119.3 . . ?
C25_1 C26_1 C27_1 121.60(12) . . ?
C25_1 C26_1 H26_1 119.2 . . ?
C27_1 C26_1 H26_1 119.2 . . ?
C22_1 C23_1 C24_1 121.74(14) . . ?
C22_1 C23_1 H23_1 119.1 . . ?
C24_1 C23_1 H23_1 119.1 . . ?
C11_1 C10_1 C9_1 118.57(13) . . ?
C11_1 C10_1 C10A_1 120.53(17) . . ?
C9_1 C10_1 C10A_1 120.90(19) . . ?
C22_1 C21_1 C20_1 121.49(14) . . ?
C22_1 C21_1 H21_1 119.3 . . ?
C20_1 C21_1 H21_1 119.3 . . ?
C10_1 C9_1 C8_1 120.97(15) . . ?
C10_1 C9_1 H9_1 119.5 . . ?
C8_1 C9_1 H9_1 119.5 . . ?
C28_1 C29_1 C30_1 120.38(12) . . ?
C28_1 C29_1 H29_1 119.8 . . ?
C30_1 C29_1 H29_1 119.8 . . ?
C21_1 C22_1 C23_1 117.85(13) . . ?
C21_1 C22_1 C22A_1 121.25(18) . . ?
C23_1 C22_1 C22A_1 120.90(17) . . ?
C16_1 C15_1 C14_1 117.93(13) . . ?
C16_1 C15_1 C15A_1 121.02(16) . . ?
C14_1 C15_1 C15A_1 121.05(16) . . ?
C26_1 C27_1 C28_1 117.82(12) . . ?
C26_1 C27_1 C27A_1 121.54(13) . . ?
C28_1 C27_1 C27A_1 120.63(13) . . ?
C29_1 C28_1 C27_1 121.26(13) . . ?
C29_1 C28_1 H28_1 119.4 . . ?
C27_1 C28_1 H28_1 119.4 . . ?
C17_1 C16_1 C15_1 121.22(15) . . ?
C17_1 C16_1 H16_1 119.4 . . ?
C15_1 C16_1 H16_1 119.4 . . ?
C10_1 C10A_1 H10A_1 109.5 . . ?
C10_1 C10A_1 H10B_1 109.5 . . ?
H10A_1 C10A_1 H10B_1 109.5 . . ?
C10_1 C10A_1 H10C_1 109.5 . . ?
H10A_1 C10A_1 H10C_1 109.5 . . ?
H10B_1 C10A_1 H10C_1 109.5 . . ?
C15_1 C15A_1 H15A_1 109.5 . . ?
C15_1 C15A_1 H15B_1 109.5 . . ?
H15A_1 C15A_1 H15B_1 109.5 . . ?
C15_1 C15A_1 H15C_1 109.5 . . ?
H15A_1 C15A_1 H15C_1 109.5 . . ?
H15B_1 C15A_1 H15C_1 109.5 . . ?
C27_1 C27A_1 H27A_1 109.5 . . ?
C27_1 C27A_1 H27B_1 109.5 . . ?
H27A_1 C27A_1 H27B_1 109.5 . . ?
C27_1 C27A_1 H27C_1 109.5 . . ?
H27A_1 C27A_1 H27C_1 109.5 . . ?
H27B_1 C27A_1 H27C_1 109.5 . . ?
C22_1 C22A_1 H22A_1 109.5 . . ?
C22_1 C22A_1 H22B_1 109.5 . . ?
H22A_1 C22A_1 H22B_1 109.5 . . ?
C22_1 C22A_1 H22C_1 109.5 . . ?
H22A_1 C22A_1 H22C_1 109.5 . . ?
H22B_1 C22A_1 H22C_1 109.5 . . ?

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
C1_2 C2_2 C3_2 C3_2 173.4(2) . . . 3_665 ?
C3_1 C1_1 C2_1 N1_1 176.60(11) 3_666 . . . ?
C_1 C1_1 C2_1 N1_1 -12.59(18) . . . . ?
C3_1 C1_1 C2_1 C3_1 -3.9(2) 3_666 . . . ?
C_1 C1_1 C2_1 C3_1 166.89(12) . . . . ?
N1_1 C2_1 C3_1 N2_1 1.65(18) . . . . ?
C1_1 C2_1 C3_1 N2_1 -177.82(11) . . . . ?
N1_1 C2_1 C3_1 C1_1 -176.82(11) . . . 3_666 ?
C1_1 C2_1 C3_1 C1_1 3.71(19) . . . 3_666 ?
C2_1 C3_1 N2_1 C19_1 -61.81(16) . . . . ?
C1_1 C3_1 N2_1 C19_1 116.64(13) 3_666 . . . ?
C2_1 C3_1 N2_1 C30_1 128.46(13) . . . . ?
C1_1 C3_1 N2_1 C30_1 -53.08(16) 3_666 . . . ?
C3_1 C2_1 N1_1 C18_1 129.89(13) . . . . ?
C1_1 C2_1 N1_1 C18_1 -50.65(17) . . . . ?
C3_1 C2_1 N1_1 C7_1 -55.33(17) . . . . ?
C1_1 C2_1 N1_1 C7_1 124.13(13) . . . . ?
C3_1 N2_1 C19_1 C20_1 -26.94(17) . . . . ?
C30_1 N2_1 C19_1 C20_1 142.47(12) . . . . ?
C3_1 N2_1 C19_1 C24_1 153.07(12) . . . . ?
C30_1 N2_1 C19_1 C24_1 -37.53(17) . . . . ?
C26_1 C25_1 C30_1 C29_1 -0.86(19) . . . . ?
C26_1 C25_1 C30_1 N2_1 -178.81(11) . . . . ?
C3_1 N2_1 C30_1 C29_1 -39.86(16) . . . . ?
C19_1 N2_1 C30_1 C29_1 150.65(12) . . . . ?
C3_1 N2_1 C30_1 C25_1 138.06(12) . . . . ?
C19_1 N2_1 C30_1 C25_1 -31.42(17) . . . . ?
C2_1 N1_1 C7_1 C8_1 -42.31(17) . . . . ?
C18_1 N1_1 C7_1 C8_1 132.42(13) . . . . ?
C2_1 N1_1 C7_1 C12_1 138.44(13) . . . . ?
C18_1 N1_1 C7_1 C12_1 -46.83(17) . . . . ?
C20_1 C19_1 C24_1 C23_1 -1.31(19) . . . . ?
N2_1 C19_1 C24_1 C23_1 178.69(12) . . . . ?
C2_1 N1_1 C18_1 C17_1 -31.00(18) . . . . ?
C7_1 N1_1 C18_1 C17_1 154.30(13) . . . . ?
C2_1 N1_1 C18_1 C13_1 147.79(13) . . . . ?
C7_1 N1_1 C18_1 C13_1 -26.91(18) . . . . ?
C24_1 C19_1 C20_1 C21_1 -0.1(2) . . . . ?
N2_1 C19_1 C20_1 C21_1 179.92(13) . . . . ?
C12_1 C7_1 C8_1 C9_1 -1.8(2) . . . . ?
N1_1 C7_1 C8_1 C9_1 178.91(12) . . . . ?
C17_1 C18_1 C13_1 C14_1 -0.6(2) . . . . ?
N1_1 C18_1 C13_1 C14_1 -179.46(13) . . . . ?
C13_1 C18_1 C17_1 C16_1 -1.1(2) . . . . ?
N1_1 C18_1 C17_1 C16_1 177.72(13) . . . . ?
C10_1 C11_1 C12_1 C7_1 0.9(2) . . . . ?
C8_1 C7_1 C12_1 C11_1 0.8(2) . . . . ?
N1_1 C7_1 C12_1 C11_1 -179.99(12) . . . . ?
C18_1 C13_1 C14_1 C15_1 1.5(2) . . . . ?
C30_1 C25_1 C26_1 C27_1 0.6(2) . . . . ?
C19_1 C24_1 C23_1 C22_1 1.4(2) . . . . ?
C12_1 C11_1 C10_1 C9_1 -1.4(2) . . . . ?
C12_1 C11_1 C10_1 C10A_1 178.61(16) . . . . ?
C19_1 C20_1 C21_1 C22_1 1.5(2) . . . . ?
C11_1 C10_1 C9_1 C8_1 0.3(2) . . . . ?
C10A_1 C10_1 C9_1 C8_1 -179.71(16) . . . . ?
C7_1 C8_1 C9_1 C10_1 1.3(2) . . . . ?
C25_1 C30_1 C29_1 C28_1 0.50(19) . . . . ?
N2_1 C30_1 C29_1 C28_1 178.47(11) . . . . ?
C20_1 C21_1 C22_1 C23_1 -1.4(2) . . . . ?
C20_1 C21_1 C22_1 C22A_1 177.77(16) . . . . ?
C24_1 C23_1 C22_1 C21_1 0.0(2) . . . . ?
C24_1 C23_1 C22_1 C22A_1 -179.21(15) . . . . ?
C13_1 C14_1 C15_1 C16_1 -0.6(2) . . . . ?
C13_1 C14_1 C15_1 C15A_1 178.54(16) . . . . ?
C25_1 C26_1 C27_1 C28_1 0.1(2) . . . . ?
C25_1 C26_1 C27_1 C27A_1 179.38(14) . . . . ?
C30_1 C29_1 C28_1 C27_1 0.2(2) . . . . ?
C26_1 C27_1 C28_1 C29_1 -0.5(2) . . . . ?
C27A_1 C27_1 C28_1 C29_1 -179.75(14) . . . . ?
C18_1 C17_1 C16_1 C15_1 2.0(2) . . . . ?
C14_1 C15_1 C16_1 C17_1 -1.2(2) . . . . ?
C15A_1 C15_1 C16_1 C17_1 179.70(16) . . . . ?

_refine_diff_density_max         0.633
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_14GP
_database_code_depnum_ccdc_archive 'CCDC 2284118'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H40 N6, 2(C3 H6 O)'
_chemical_formula_sum            'C62 H52 N6 O2'
_chemical_formula_weight         913.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 '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'

_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                   11.156(2)
_cell_length_b                   12.563(3)
_cell_length_c                   17.063(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.40(3)
_cell_angle_gamma                90
_cell_volume                     2376.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33743
_cell_measurement_theta_min      1.760
_cell_measurement_theta_max      31.082

_exptl_crystal_description       'Small blocks'
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56097
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.760
_diffrn_reflns_theta_max         31.082
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10394
_reflns_number_gt                9555
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic
Ufactors=1.2Ueq (Ufactors=1.5Ueq for methyl groups). Anisotropic thermal
motion modeling has been applied to all atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0749P)²+0.5239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10394
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
C_11 C 0.09184(7) 0.55869(6) 0.62954(5) 0.02220(13) Uani 1 1 d . . . . .
O_11 O 0.16825(6) 0.51965(6) 0.59253(4) 0.03245(14) Uani 1 1 d . . . . .
C1_11 C 0.12213(9) 0.60293(7) 0.71058(5) 0.02978(16) Uani 1 1 d . . . . .
H1A_11 H 0.111366 0.680350 0.709245 0.045 Uiso 1 1 calc R U . . .
H1B_11 H 0.206141 0.585989 0.729485 0.045 Uiso 1 1 calc R U . . .
H1C_11 H 0.068746 0.571465 0.746171 0.045 Uiso 1 1 calc R U . . .
C2_11 C -0.03867(7) 0.56409(7) 0.59646(5) 0.02726(15) Uani 1 1 d . . . . .
H2A_11 H -0.084493 0.510108 0.621976 0.041 Uiso 1 1 calc R U . . .
H2B_11 H -0.045873 0.550815 0.539535 0.041 Uiso 1 1 calc R U . . .
H2C_11 H -0.070738 0.634876 0.606315 0.041 Uiso 1 1 calc R U . . .
C1_1 C 0.44093(5) 0.46899(4) 0.42857(3) 0.01175(9) Uani 1 1 d . . . . .
C_1 C 0.36224(6) 0.43956(5) 0.35958(4) 0.01460(10) Uani 1 1 d . . . . .
N_1 N 0.29193(6) 0.41853(5) 0.30713(4) 0.02096(11) Uani 1 1 d . . . . .
C2_1 C 0.46114(5) 0.57820(4) 0.44273(3) 0.01159(9) Uani 1 1 d . . . . .
C3_1 C 0.51893(5) 0.61039(4) 0.51639(3) 0.01144(9) Uani 1 1 d . . . . .
N2_1 N 0.54018(5) 0.71920(4) 0.53246(3) 0.01269(9) Uani 1 1 d . . . . .
N1_1 N 0.41906(5) 0.65375(4) 0.38496(3) 0.01277(9) Uani 1 1 d . . . . .
C19_1 C 0.62112(6) 0.77308(5) 0.48682(3) 0.01356(10) Uani 1 1 d . . . . .
C25_1 C 0.58509(6) 0.84443(5) 0.64177(4) 0.01712(11) Uani 1 1 d . . . . .
H25_1 H 0.648388 0.874227 0.615939 0.021 Uiso 1 1 calc R U . . .
C30_1 C 0.51426(5) 0.76255(5) 0.60553(3) 0.01345(10) Uani 1 1 d . . . . .
C7_1 C 0.32596(5) 0.72421(5) 0.40253(3) 0.01313(10) Uani 1 1 d . . . . .
C24_1 C 0.59759(7) 0.87791(5) 0.46239(4) 0.01866(12) Uani 1 1 d . . . . .
H24_1 H 0.525090 0.911898 0.473052 0.022 Uiso 1 1 calc R U . . .
C18_1 C 0.45714(6) 0.64509(5) 0.30856(3) 0.01291(10) Uani 1 1 d . . . . .
C20_1 C 0.72583(6) 0.72224(5) 0.46915(4) 0.01672(11) Uani 1 1 d . . . . .
H20_1 H 0.741365 0.650673 0.485149 0.020 Uiso 1 1 calc R U . . .
C8_1 C 0.24321(6) 0.69103(5) 0.45325(4) 0.01683(11) Uani 1 1 d . . . . .
H8_1 H 0.248757 0.621515 0.475260 0.020 Uiso 1 1 calc R U . . .
C13_1 C 0.38053(6) 0.67265(5) 0.24093(4) 0.01575(10) Uani 1 1 d . . . . .
H13_1 H 0.302413 0.700268 0.245740 0.019 Uiso 1 1 calc R U . . .
C17_1 C 0.57269(6) 0.60591(5) 0.30047(4) 0.01577(11) Uani 1 1 d . . . . .
H17_1 H 0.625713 0.587734 0.345969 0.019 Uiso 1 1 calc R U . . .
C11_1 C 0.22339(7) 0.89334(6) 0.38698(4) 0.02050(12) Uani 1 1 d . . . . .
H11_1 H 0.215641 0.961875 0.363427 0.025 Uiso 1 1 calc R U . . .
C12_1 C 0.31617(6) 0.82626(5) 0.36982(4) 0.01673(11) Uani 1 1 d . . . . .
H12_1 H 0.372805 0.849777 0.335925 0.020 Uiso 1 1 calc R U . . .
C14_1 C 0.41898(7) 0.65953(5) 0.16659(4) 0.01875(12) Uani 1 1 d . . . . .
H14_1 H 0.366423 0.677967 0.120934 0.022 Uiso 1 1 calc R U . . .
C26_1 C 0.56337(7) 0.88247(6) 0.71545(4) 0.02183(13) Uani 1 1 d . . . . .
H26_1 H 0.611799 0.938264 0.739529 0.026 Uiso 1 1 calc R U . . .
C23_1 C 0.68079(8) 0.93232(6) 0.42237(5) 0.02448(14) Uani 1 1 d . . . . .
H23_1 H 0.665669 1.004024 0.406579 0.029 Uiso 1 1 calc R U . . .
C10_1 C 0.14187(7) 0.86112(6) 0.43823(5) 0.02283(13) Uani 1 1 d . . . . .
H10_1 H 0.079473 0.907707 0.450404 0.027 Uiso 1 1 calc R U . . .
C21_1 C 0.80771(7) 0.77685(7) 0.42789(4) 0.02215(13) Uani 1 1 d . . . . .
H21_1 H 0.878554 0.741984 0.415103 0.027 Uiso 1 1 calc R U . . .
C9_1 C 0.15256(7) 0.76005(6) 0.47148(4) 0.02165(13) Uani 1 1 d . . . . .
H9_1 H 0.097589 0.737859 0.506940 0.026 Uiso 1 1 calc R U . . .
C29_1 C 0.41879(6) 0.72197(5) 0.64306(4) 0.01817(11) Uani 1 1 d . . . . .
H29_1 H 0.367465 0.668773 0.618017 0.022 Uiso 1 1 calc R U . . .
C22_1 C 0.78617(8) 0.88206(7) 0.40538(5) 0.02533(15) Uani 1 1 d . . . . .
H22_1 H 0.843162 0.919611 0.378477 0.030 Uiso 1 1 calc R U . . .
C15_1 C 0.53316(7) 0.61984(6) 0.15833(4) 0.02021(12) Uani 1 1 d . . . . .
H15_1 H 0.558636 0.610703 0.107452 0.024 Uiso 1 1 calc R U . . .
C27_1 C 0.47145(8) 0.83950(6) 0.75402(5) 0.02511(14) Uani 1 1 d . . . . .
H27_1 H 0.458052 0.864247 0.804927 0.030 Uiso 1 1 calc R U . . .
C28_1 C 0.39926(7) 0.75983(6) 0.71726(5) 0.02369(14) Uani 1 1 d . . . . .
H28_1 H 0.335629 0.730759 0.743152 0.028 Uiso 1 1 calc R U . . .
C16_1 C 0.60982(7) 0.59361(6) 0.22576(4) 0.01889(12) Uani 1 1 d . . . . .
H16_1 H 0.688292 0.567032 0.220659 0.023 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
C_11 O_11 1.2189(11) . ?
C_11 C1_11 1.4936(12) . ?
C_11 C2_11 1.5033(12) . ?
C1_11 H1A_11 0.9800 . ?
C1_11 H1B_11 0.9800 . ?
C1_11 H1C_11 0.9800 . ?
C2_11 H2A_11 0.9800 . ?
C2_11 H2B_11 0.9800 . ?
C2_11 H2C_11 0.9800 . ?
C1_1 C2_1 1.4069(8) . ?
C1_1 C3_1 1.4082(8) 3_666 ?
C1_1 C_1 1.4363(9) . ?
C_1 N_1 1.1529(9) . ?
C2_1 C3_1 1.4066(9) . ?
C2_1 N1_1 1.4106(8) . ?
C3_1 N2_1 1.4090(8) . ?
N2_1 C30_1 1.4196(8) . ?
N2_1 C19_1 1.4272(8) . ?
N1_1 C18_1 1.4196(8) . ?
N1_1 C7_1 1.4219(8) . ?
C19_1 C20_1 1.3936(9) . ?
C19_1 C24_1 1.3974(9) . ?
C25_1 C26_1 1.3912(10) . ?
C25_1 C30_1 1.3985(9) . ?
C25_1 H25_1 0.9500 . ?
C30_1 C29_1 1.3988(9) . ?
C7_1 C8_1 1.3974(9) . ?
C7_1 C12_1 1.3977(9) . ?
C24_1 C23_1 1.3914(11) . ?
C24_1 H24_1 0.9500 . ?
C18_1 C13_1 1.4007(9) . ?
C18_1 C17_1 1.4009(9) . ?
C20_1 C21_1 1.3943(10) . ?
C20_1 H20_1 0.9500 . ?
C8_1 C9_1 1.3934(10) . ?
C8_1 H8_1 0.9500 . ?
C13_1 C14_1 1.3933(10) . ?
C13_1 H13_1 0.9500 . ?
C17_1 C16_1 1.3922(9) . ?
C17_1 H17_1 0.9500 . ?
C11_1 C10_1 1.3903(11) . ?
C11_1 C12_1 1.3910(10) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
C14_1 C15_1 1.3897(11) . ?
C14_1 H14_1 0.9500 . ?
C26_1 C27_1 1.3881(11) . ?
C26_1 H26_1 0.9500 . ?
C23_1 C22_1 1.3931(13) . ?
C23_1 H23_1 0.9500 . ?
C10_1 C9_1 1.3905(11) . ?
C10_1 H10_1 0.9500 . ?
C21_1 C22_1 1.3899(12) . ?
C21_1 H21_1 0.9500 . ?
C9_1 H9_1 0.9500 . ?
C29_1 C28_1 1.3921(10) . ?
C29_1 H29_1 0.9500 . ?
C22_1 H22_1 0.9500 . ?
C15_1 C16_1 1.3944(11) . ?
C15_1 H15_1 0.9500 . ?
C27_1 C28_1 1.3897(11) . ?
C27_1 H27_1 0.9500 . ?
C28_1 H28_1 0.9500 . ?
C16_1 H16_1 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
O_11 C_11 C1_11 122.02(8) . . ?
O_11 C_11 C2_11 121.85(8) . . ?
C1_11 C_11 C2_11 116.13(8) . . ?
C_11 C1_11 H1A_11 109.5 . . ?
C_11 C1_11 H1B_11 109.5 . . ?
H1A_11 C1_11 H1B_11 109.5 . . ?
C_11 C1_11 H1C_11 109.5 . . ?
H1A_11 C1_11 H1C_11 109.5 . . ?
H1B_11 C1_11 H1C_11 109.5 . . ?
C_11 C2_11 H2A_11 109.5 . . ?
C_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?
C2_1 C1_1 C3_1 122.90(5) . 3_666 ?
C2_1 C1_1 C_1 117.61(5) . . ?
C3_1 C1_1 C_1 118.95(5) 3_666 . ?
N_1 C_1 C1_1 174.83(7) . . ?
C3_1 C2_1 C1_1 118.85(5) . . ?
C3_1 C2_1 N1_1 120.98(5) . . ?
C1_1 C2_1 N1_1 120.11(5) . . ?
C2_1 C3_1 C1_1 118.18(5) . 3_666 ?
C2_1 C3_1 N2_1 120.21(5) . . ?
C1_1 C3_1 N2_1 121.55(5) 3_666 . ?
C3_1 N2_1 C30_1 119.79(5) . . ?
C3_1 N2_1 C19_1 117.19(5) . . ?
C30_1 N2_1 C19_1 120.03(5) . . ?
C2_1 N1_1 C18_1 118.67(5) . . ?
C2_1 N1_1 C7_1 117.74(5) . . ?
C18_1 N1_1 C7_1 122.81(5) . . ?
C20_1 C19_1 C24_1 120.10(6) . . ?
C20_1 C19_1 N2_1 119.82(6) . . ?
C24_1 C19_1 N2_1 120.04(6) . . ?
C26_1 C25_1 C30_1 120.37(6) . . ?
C26_1 C25_1 H25_1 119.8 . . ?
C30_1 C25_1 H25_1 119.8 . . ?
C25_1 C30_1 C29_1 119.15(6) . . ?
C25_1 C30_1 N2_1 120.68(6) . . ?
C29_1 C30_1 N2_1 120.15(6) . . ?
C8_1 C7_1 C12_1 119.55(6) . . ?
C8_1 C7_1 N1_1 119.57(6) . . ?
C12_1 C7_1 N1_1 120.88(6) . . ?
C23_1 C24_1 C19_1 119.73(7) . . ?
C23_1 C24_1 H24_1 120.1 . . ?
C19_1 C24_1 H24_1 120.1 . . ?
C13_1 C18_1 C17_1 119.29(6) . . ?
C13_1 C18_1 N1_1 121.34(6) . . ?
C17_1 C18_1 N1_1 119.35(6) . . ?
C19_1 C20_1 C21_1 119.73(7) . . ?
C19_1 C20_1 H20_1 120.1 . . ?
C21_1 C20_1 H20_1 120.1 . . ?
C9_1 C8_1 C7_1 119.92(6) . . ?
C9_1 C8_1 H8_1 120.0 . . ?
C7_1 C8_1 H8_1 120.0 . . ?
C14_1 C13_1 C18_1 119.95(6) . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C18_1 C13_1 H13_1 120.0 . . ?
C16_1 C17_1 C18_1 120.01(6) . . ?
C16_1 C17_1 H17_1 120.0 . . ?
C18_1 C17_1 H17_1 120.0 . . ?
C10_1 C11_1 C12_1 120.68(6) . . ?
C10_1 C11_1 H11_1 119.7 . . ?
C12_1 C11_1 H11_1 119.7 . . ?
C11_1 C12_1 C7_1 119.90(6) . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C7_1 C12_1 H12_1 120.0 . . ?
C15_1 C14_1 C13_1 120.90(7) . . ?
C15_1 C14_1 H14_1 119.5 . . ?
C13_1 C14_1 H14_1 119.5 . . ?
C27_1 C26_1 C25_1 120.47(7) . . ?
C27_1 C26_1 H26_1 119.8 . . ?
C25_1 C26_1 H26_1 119.8 . . ?
C24_1 C23_1 C22_1 120.27(7) . . ?
C24_1 C23_1 H23_1 119.9 . . ?
C22_1 C23_1 H23_1 119.9 . . ?
C11_1 C10_1 C9_1 119.35(6) . . ?
C11_1 C10_1 H10_1 120.3 . . ?
C9_1 C10_1 H10_1 120.3 . . ?
C22_1 C21_1 C20_1 120.31(7) . . ?
C22_1 C21_1 H21_1 119.8 . . ?
C20_1 C21_1 H21_1 119.8 . . ?
C10_1 C9_1 C8_1 120.56(7) . . ?
C10_1 C9_1 H9_1 119.7 . . ?
C8_1 C9_1 H9_1 119.7 . . ?
C28_1 C29_1 C30_1 119.75(7) . . ?
C28_1 C29_1 H29_1 120.1 . . ?
C30_1 C29_1 H29_1 120.1 . . ?
C21_1 C22_1 C23_1 119.83(7) . . ?
C21_1 C22_1 H22_1 120.1 . . ?
C23_1 C22_1 H22_1 120.1 . . ?
C14_1 C15_1 C16_1 119.07(6) . . ?
C14_1 C15_1 H15_1 120.5 . . ?
C16_1 C15_1 H15_1 120.5 . . ?
C26_1 C27_1 C28_1 119.19(7) . . ?
C26_1 C27_1 H27_1 120.4 . . ?
C28_1 C27_1 H27_1 120.4 . . ?
C27_1 C28_1 C29_1 121.00(7) . . ?
C27_1 C28_1 H28_1 119.5 . . ?
C29_1 C28_1 H28_1 119.5 . . ?
C17_1 C16_1 C15_1 120.77(6) . . ?
C17_1 C16_1 H16_1 119.6 . . ?
C15_1 C16_1 H16_1 119.6 . . ?

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
C3_1 C1_1 C2_1 C3_1 -3.08(10) 3_666 . . . ?
C_1 C1_1 C2_1 C3_1 168.38(5) . . . . ?
C3_1 C1_1 C2_1 N1_1 179.69(5) 3_666 . . . ?
C_1 C1_1 C2_1 N1_1 -8.84(8) . . . . ?
C1_1 C2_1 C3_1 C1_1 2.94(9) . . . 3_666 ?
N1_1 C2_1 C3_1 C1_1 -179.86(5) . . . 3_666 ?
C1_1 C2_1 C3_1 N2_1 -179.83(5) . . . . ?
N1_1 C2_1 C3_1 N2_1 -2.63(9) . . . . ?
C2_1 C3_1 N2_1 C30_1 134.67(6) . . . . ?
C1_1 C3_1 N2_1 C30_1 -48.19(8) 3_666 . . . ?
C2_1 C3_1 N2_1 C19_1 -64.87(8) . . . . ?
C1_1 C3_1 N2_1 C19_1 112.26(7) 3_666 . . . ?
C3_1 C2_1 N1_1 C18_1 125.94(6) . . . . ?
C1_1 C2_1 N1_1 C18_1 -56.90(8) . . . . ?
C3_1 C2_1 N1_1 C7_1 -63.86(8) . . . . ?
C1_1 C2_1 N1_1 C7_1 113.30(6) . . . . ?
C3_1 N2_1 C19_1 C20_1 -40.48(8) . . . . ?
C30_1 N2_1 C19_1 C20_1 119.93(7) . . . . ?
C3_1 N2_1 C19_1 C24_1 141.86(6) . . . . ?
C30_1 N2_1 C19_1 C24_1 -57.74(8) . . . . ?
C26_1 C25_1 C30_1 C29_1 2.17(10) . . . . ?
C26_1 C25_1 C30_1 N2_1 -176.40(6) . . . . ?
C3_1 N2_1 C30_1 C25_1 146.25(6) . . . . ?
C19_1 N2_1 C30_1 C25_1 -13.65(9) . . . . ?
C3_1 N2_1 C30_1 C29_1 -32.31(9) . . . . ?
C19_1 N2_1 C30_1 C29_1 167.79(6) . . . . ?
C2_1 N1_1 C7_1 C8_1 -29.23(8) . . . . ?
C18_1 N1_1 C7_1 C8_1 140.54(6) . . . . ?
C2_1 N1_1 C7_1 C12_1 150.71(6) . . . . ?
C18_1 N1_1 C7_1 C12_1 -39.53(9) . . . . ?
C20_1 C19_1 C24_1 C23_1 -1.86(10) . . . . ?
N2_1 C19_1 C24_1 C23_1 175.80(6) . . . . ?
C2_1 N1_1 C18_1 C13_1 145.48(6) . . . . ?
C7_1 N1_1 C18_1 C13_1 -24.20(9) . . . . ?
C2_1 N1_1 C18_1 C17_1 -33.05(8) . . . . ?
C7_1 N1_1 C18_1 C17_1 157.28(6) . . . . ?
C24_1 C19_1 C20_1 C21_1 0.81(10) . . . . ?
N2_1 C19_1 C20_1 C21_1 -176.85(6) . . . . ?
C12_1 C7_1 C8_1 C9_1 -0.68(10) . . . . ?
N1_1 C7_1 C8_1 C9_1 179.26(6) . . . . ?
C17_1 C18_1 C13_1 C14_1 0.91(9) . . . . ?
N1_1 C18_1 C13_1 C14_1 -177.62(6) . . . . ?
C13_1 C18_1 C17_1 C16_1 -0.71(9) . . . . ?
N1_1 C18_1 C17_1 C16_1 177.85(6) . . . . ?
C10_1 C11_1 C12_1 C7_1 1.82(11) . . . . ?
C8_1 C7_1 C12_1 C11_1 -0.95(10) . . . . ?
N1_1 C7_1 C12_1 C11_1 179.12(6) . . . . ?
C18_1 C13_1 C14_1 C15_1 -0.37(10) . . . . ?
C30_1 C25_1 C26_1 C27_1 0.20(12) . . . . ?
C19_1 C24_1 C23_1 C22_1 1.17(11) . . . . ?
C12_1 C11_1 C10_1 C9_1 -1.04(12) . . . . ?
C19_1 C20_1 C21_1 C22_1 0.94(11) . . . . ?
C11_1 C10_1 C9_1 C8_1 -0.61(12) . . . . ?
C7_1 C8_1 C9_1 C10_1 1.46(11) . . . . ?
C25_1 C30_1 C29_1 C28_1 -3.06(10) . . . . ?
N2_1 C30_1 C29_1 C28_1 175.52(7) . . . . ?
C20_1 C21_1 C22_1 C23_1 -1.63(12) . . . . ?
C24_1 C23_1 C22_1 C21_1 0.57(12) . . . . ?
C13_1 C14_1 C15_1 C16_1 -0.37(11) . . . . ?
C25_1 C26_1 C27_1 C28_1 -1.66(13) . . . . ?
C26_1 C27_1 C28_1 C29_1 0.75(13) . . . . ?
C30_1 C29_1 C28_1 C27_1 1.63(12) . . . . ?
C18_1 C17_1 C16_1 C15_1 -0.03(10) . . . . ?
C14_1 C15_1 C16_1 C17_1 0.57(11) . . . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_16GP
_database_code_depnum_ccdc_archive 'CCDC 2284119'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H28 Cl9 N6, 2(C6 H14), 3(C H Cl3)'
_chemical_formula_sum            'C57 H59 Cl9 N6'
_chemical_formula_weight         1147.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1216 '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'

_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                   61.463(12)
_cell_length_b                   13.878(3)
_cell_length_c                   39.531(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.04(3)
_cell_angle_gamma                90
_cell_volume                     32977(12)
_cell_formula_units_Z            32
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37285
_cell_measurement_theta_min      0.919
_cell_measurement_theta_max      30.868

_exptl_crystal_description       'Thin plates'
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_F_000             19072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.454
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            393457
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_limit_h_min       -100
_diffrn_reflns_limit_h_max       99
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_theta_min         0.919
_diffrn_reflns_theta_max         30.868
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             72304
_reflns_number_gt                29136
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq. Anisotropic thermal motion modeling has been applied to 
atoms with occupancies greater than 50%. Geometric and thermal restrains
(SAME, SIMU, DELU) have been used for poorly defined/disordered fragments. 
Disordered solvent molecules have been found in crystal channels.
Electron density contribution that couldn't be modelled have been removed
with Platon SQUEEZE routine. Estimated contribution of these  solvent
molecules have been included in the reported crystal properties.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1309P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         72304
_refine_ls_number_parameters     1891
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2767
_refine_ls_wR_factor_gt          0.2200
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_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
N4_1 N 0.61213(3) 0.49641(13) 0.46923(4) 0.0348(3) Uani 1 1 d . . . . .
N3_1 N 0.65919(3) 0.47842(12) 0.48360(4) 0.0332(3) Uani 1 1 d . . . . .
N51_1 N 0.65859(4) 0.55676(14) 0.36467(4) 0.0437(4) Uani 1 1 d . . . . .
C56_1 C 0.62389(4) 0.50339(14) 0.44447(5) 0.0340(4) Uani 1 1 d . . . . .
N60_1 N 0.61325(4) 0.55211(16) 0.34950(4) 0.0477(5) Uani 1 1 d . . . . .
C55_1 C 0.64765(3) 0.49850(14) 0.45202(5) 0.0332(4) Uani 1 1 d . . . . .
C54A_1 C 0.65974(4) 0.51735(15) 0.42459(5) 0.0362(4) Uani 1 1 d . . . . .
C4_1 C 0.65851(3) 0.44915(15) 0.54300(5) 0.0345(4) Uani 1 1 d . . . . .
H4_1 H 0.673949 0.434629 0.547584 0.041 Uiso 1 1 calc R U . . .
C6_1 C 0.62385(3) 0.48295(15) 0.50168(5) 0.0329(4) Uani 1 1 d . . . . .
C5_1 C 0.64735(3) 0.46847(15) 0.50884(5) 0.0329(4) Uani 1 1 d . . . . .
C56A_1 C 0.61194(4) 0.51874(15) 0.40904(5) 0.0367(4) Uani 1 1 d . . . . .
C51A_1 C 0.64798(4) 0.53712(15) 0.39080(5) 0.0378(4) Uani 1 1 d . . . . .
C60A_1 C 0.62369(4) 0.53592(16) 0.38281(5) 0.0387(4) Uani 1 1 d . . . . .
C54_1 C 0.68304(4) 0.51726(18) 0.43121(6) 0.0440(5) Uani 1 1 d . . . . .
H54_1 H 0.691454 0.503474 0.453693 0.053 Uiso 1 1 calc R U . . .
C57_1 C 0.58857(4) 0.5175(2) 0.40039(6) 0.0483(5) Uani 1 1 d . . . . .
H57_1 H 0.580117 0.506162 0.417552 0.058 Uiso 1 1 calc R U . . .
C53_1 C 0.69352(4) 0.5377(2) 0.40432(6) 0.0493(6) Uani 1 1 d . . . . .
H53_1 H 0.709291 0.538607 0.407919 0.059 Uiso 1 1 calc R U . . .
C52_1 C 0.68046(5) 0.55669(19) 0.37202(6) 0.0501(6) Uani 1 1 d . . . . .
H52_1 H 0.687872 0.570764 0.353772 0.060 Uiso 1 1 calc R U . . .
C59_1 C 0.59131(5) 0.5503(2) 0.34233(6) 0.0588(7) Uani 1 1 d . . . . .
H59_1 H 0.583889 0.561541 0.319079 0.071 Uiso 1 1 calc R U . . .
C58_1 C 0.57830(5) 0.5328(2) 0.36665(6) 0.0600(7) Uani 1 1 d . . . . .
H58_1 H 0.562533 0.531688 0.359901 0.072 Uiso 1 1 calc R U . . .
C1_1 C 0.61273(3) 0.48454(15) 0.52971(5) 0.0348(4) Uani 1 1 d . . . . .
H1_1 H 0.597110 0.494758 0.525252 0.042 Uiso 1 1 calc R U . . .
C2_1 C 0.62410(3) 0.47161(15) 0.56312(5) 0.0340(4) Uani 1 1 d . . . . .
C3_1 C 0.64749(3) 0.45093(15) 0.56979(5) 0.0343(4) Uani 1 1 d . . . . .
N2_1 N 0.65907(3) 0.43392(13) 0.60435(4) 0.0359(4) Uani 1 1 d . . . . .
N1_1 N 0.61302(3) 0.47987(13) 0.59123(4) 0.0358(4) Uani 1 1 d . . . . .
C19_1 C 0.66212(4) 0.51334(17) 0.62790(5) 0.0393(4) Uani 1 1 d . . . . .
C25_1 C 0.69868(4) 0.3898(2) 0.61629(6) 0.0534(6) Uani 1 1 d . . . . .
H25_1 H 0.702875 0.455646 0.619051 0.064 Uiso 1 1 calc R U . . .
C30_1 C 0.67631(3) 0.36338(17) 0.60873(5) 0.0382(4) Uani 1 1 d . . . . .
C7_1 C 0.61253(3) 0.39830(16) 0.61275(5) 0.0358(4) Uani 1 1 d . . . . .
C24_1 C 0.66516(4) 0.49380(19) 0.66322(5) 0.0445(5) Uani 1 1 d . . . . .
H24_1 H 0.664072 0.429637 0.671086 0.053 Uiso 1 1 calc R U . . .
C18_1 C 0.59658(4) 0.55211(18) 0.58960(5) 0.0420(5) Uani 1 1 d . . . . .
C20_1 C 0.66340(5) 0.6067(2) 0.61715(6) 0.0546(6) Uani 1 1 d . . . . .
H20_1 H 0.661042 0.620396 0.593110 0.066 Uiso 1 1 calc R U . . .
C8_1 C 0.61151(4) 0.30553(17) 0.59918(6) 0.0412(5) Uani 1 1 d . . . . .
H8_1 H 0.611664 0.296239 0.575425 0.049 Uiso 1 1 calc R U . . .
C13_1 C 0.57655(4) 0.5345(2) 0.59951(7) 0.0540(6) Uani 1 1 d . . . . .
H13_1 H 0.573386 0.472052 0.607091 0.065 Uiso 1 1 calc R U . . .
C17_1 C 0.60064(5) 0.64416(19) 0.57840(6) 0.0534(6) Uani 1 1 d . . . . .
H17_1 H 0.614344 0.657984 0.571916 0.064 Uiso 1 1 calc R U . . .
C11_1 C 0.61104(5) 0.3309(2) 0.66831(6) 0.0560(6) Uani 1 1 d . . . . .
H11_1 H 0.610799 0.339536 0.692073 0.067 Uiso 1 1 calc R U . . .
C12_1 C 0.61257(4) 0.4105(2) 0.64786(6) 0.0476(5) Uani 1 1 d . . . . .
H12_1 H 0.613651 0.473278 0.657662 0.057 Uiso 1 1 calc R U . . .
C14_1 C 0.56109(5) 0.6087(3) 0.59831(8) 0.0746(10) Uani 1 1 d . . . . .
H14_1 H 0.547604 0.596396 0.605698 0.089 Uiso 1 1 calc R U . . .
C26_1 C 0.71483(4) 0.3173(3) 0.61972(7) 0.0652(9) Uani 1 1 d . . . . .
H26_1 H 0.730119 0.334709 0.624441 0.078 Uiso 1 1 calc R U . . .
C23_1 C 0.66981(5) 0.5695(2) 0.68685(6) 0.0556(6) Uani 1 1 d . . . . .
H23_1 H 0.671746 0.556520 0.710888 0.067 Uiso 1 1 calc R U . . .
C10_1 C 0.60986(4) 0.2398(2) 0.65474(7) 0.0579(7) Uani 1 1 d . . . . .
H10_1 H 0.608766 0.185699 0.669029 0.070 Uiso 1 1 calc R U . . .
C21_1 C 0.66810(6) 0.6816(2) 0.64080(7) 0.0704(9) Uani 1 1 d . . . . .
H21_1 H 0.668902 0.745974 0.632973 0.084 Uiso 1 1 calc R U . . .
C9_1 C 0.61027(4) 0.22661(19) 0.62018(7) 0.0509(6) Uani 1 1 d . . . . .
H9_1 H 0.609692 0.163375 0.610827 0.061 Uiso 1 1 calc R U . . .
C29_1 C 0.67076(4) 0.26774(19) 0.60500(6) 0.0468(5) Uani 1 1 d . . . . .
H29_1 H 0.655529 0.249472 0.599542 0.056 Uiso 1 1 calc R U . . .
C22_1 C 0.67162(6) 0.6621(2) 0.67591(7) 0.0646(8) Uani 1 1 d . . . . .
H22_1 H 0.675266 0.712727 0.692278 0.078 Uiso 1 1 calc R U . . .
C15_1 C 0.56489(6) 0.6982(3) 0.58682(8) 0.0773(10) Uani 1 1 d . . . . .
H15_1 H 0.554121 0.747809 0.585753 0.093 Uiso 1 1 calc R U . . .
C27_1 C 0.70915(4) 0.2232(3) 0.61647(6) 0.0587(7) Uani 1 1 d . . . . .
H27_1 H 0.720363 0.175076 0.619282 0.070 Uiso 1 1 calc R U . . .
C28_1 C 0.68708(4) 0.1975(2) 0.60909(7) 0.0586(7) Uani 1 1 d . . . . .
H28_1 H 0.683017 0.131398 0.606788 0.070 Uiso 1 1 calc R U . . .
C16_1 C 0.58478(6) 0.7154(2) 0.57670(7) 0.0698(9) Uani 1 1 d . . . . .
H16_1 H 0.587575 0.777518 0.568426 0.084 Uiso 1 1 calc R U . . .
N4_2 N 0.82926(4) 0.44711(14) 0.62344(5) 0.0458(4) Uani 1 1 d . . . . .
N3_2 N 0.87626(4) 0.46371(14) 0.63393(5) 0.0464(4) Uani 1 1 d . . . . .
N51_2 N 0.86968(5) 0.52491(16) 0.51307(5) 0.0579(6) Uani 1 1 d . . . . .
C56_2 C 0.83956(5) 0.46635(17) 0.59765(5) 0.0468(5) Uani 1 1 d . . . . .
N60_2 N 0.82433(5) 0.52674(19) 0.50334(5) 0.0676(7) Uani 1 1 d . . . . .
C55_2 C 0.86301(5) 0.47130(16) 0.60282(6) 0.0461(5) Uani 1 1 d . . . . .
C54A_2 C 0.87373(5) 0.48757(16) 0.57351(6) 0.0490(6) Uani 1 1 d . . . . .
C4_2 C 0.87875(4) 0.44653(18) 0.69451(6) 0.0462(5) Uani 1 1 d . . . . .
H4_2 H 0.894368 0.455907 0.698028 0.055 Uiso 1 1 calc R U . . .
C6_2 C 0.84237(4) 0.43637(16) 0.65504(5) 0.0429(5) Uani 1 1 d . . . . .
C5_2 C 0.86589(4) 0.44899(17) 0.66063(6) 0.0445(5) Uani 1 1 d . . . . .
C56A_2 C 0.82580(5) 0.48439(19) 0.56308(6) 0.0539(6) Uani 1 1 d . . . . .
C51A_2 C 0.86058(5) 0.50616(17) 0.54064(6) 0.0515(6) Uani 1 1 d . . . . .
C60A_2 C 0.83634(5) 0.50578(18) 0.53549(6) 0.0535(6) Uani 1 1 d . . . . .
C54_2 C 0.89665(5) 0.48628(19) 0.57721(7) 0.0576(7) Uani 1 1 d . . . . .
H54_2 H 0.905966 0.473364 0.599113 0.069 Uiso 1 1 calc R U . . .
C57_2 C 0.80293(6) 0.4820(3) 0.55683(7) 0.0774(11) Uani 1 1 d . . . . .
H57_2 H 0.795548 0.466155 0.574937 0.093 Uiso 1 1 calc R U . . .
C53_2 C 0.90579(6) 0.5038(2) 0.54892(8) 0.0678(9) Uani 1 1 d . . . . .
H53_2 H 0.921444 0.502687 0.550739 0.081 Uiso 1 1 calc R U . . .
C52_2 C 0.89159(6) 0.5231(2) 0.51792(7) 0.0656(8) Uani 1 1 d . . . . .
H52_2 H 0.898025 0.536092 0.498528 0.079 Uiso 1 1 calc R U . . .
C59_2 C 0.80255(7) 0.5243(3) 0.49856(7) 0.0881(13) Uani 1 1 d . . . . .
H59_2 H 0.794258 0.538371 0.476011 0.106 Uiso 1 1 calc R U . . .
C58_2 C 0.79067(7) 0.5028(4) 0.52401(7) 0.0960(15) Uani 1 1 d . . . . .
H58_2 H 0.774866 0.502336 0.519115 0.115 Uiso 1 1 calc R U . . .
C1_2 C 0.83291(4) 0.41591(17) 0.68399(5) 0.0436(5) Uani 1 1 d . . . . .
H1_2 H 0.817399 0.403404 0.680439 0.052 Uiso 1 1 calc R U . . .
C2_2 C 0.84547(4) 0.41366(18) 0.71692(5) 0.0430(5) Uani 1 1 d . . . . .
C3_2 C 0.86931(4) 0.43088(18) 0.72278(6) 0.0447(5) Uani 1 1 d . . . . .
N2_2 N 0.88266(3) 0.43663(16) 0.75620(5) 0.0477(5) Uani 1 1 d . . . . .
N1_2 N 0.83546(3) 0.39635(15) 0.74554(4) 0.0436(4) Uani 1 1 d . . . . .
C19_2 C 0.90010(4) 0.5063(2) 0.76228(7) 0.0580(7) Uani 1 1 d . . . . .
C25_2 C 0.87884(5) 0.2654(2) 0.76916(7) 0.0591(7) Uani 1 1 d . . . . .
H25_2 H 0.875568 0.251092 0.745136 0.071 Uiso 1 1 calc R U . . .
C30_2 C 0.88341(4) 0.3594(2) 0.78030(6) 0.0490(5) Uani 1 1 d . . . . .
C7_2 C 0.81732(4) 0.33035(18) 0.74157(5) 0.0456(5) Uani 1 1 d . . . . .
C24_2 C 0.92192(6) 0.4781(4) 0.77522(13) 0.1117(17) Uani 1 1 d . . . . .
H24_2 H 0.925447 0.412222 0.780141 0.134 Uiso 1 1 calc R U . . .
C18_2 C 0.83766(4) 0.46845(19) 0.77153(6) 0.0447(5) Uani 1 1 d . . . . .
C20_2 C 0.89566(5) 0.6023(2) 0.75491(7) 0.0577(7) Uani 1 1 d . . . . .
H20_2 H 0.880784 0.621908 0.745733 0.069 Uiso 1 1 calc R U . . .
C8_2 C 0.81911(5) 0.2400(2) 0.72732(6) 0.0528(6) Uani 1 1 d . . . . .
H8_2 H 0.832428 0.222096 0.720331 0.063 Uiso 1 1 calc R U . . .
C13_2 C 0.83788(4) 0.4419(2) 0.80575(6) 0.0554(6) Uani 1 1 d . . . . .
H13_2 H 0.836760 0.375886 0.811580 0.067 Uiso 1 1 calc R U . . .
C17_2 C 0.83984(4) 0.5643(2) 0.76369(7) 0.0522(6) Uani 1 1 d . . . . .
H17_2 H 0.839550 0.583173 0.740500 0.063 Uiso 1 1 calc R U . . .
C11_2 C 0.78033(5) 0.2881(2) 0.74790(7) 0.0600(7) Uani 1 1 d . . . . .
H11_2 H 0.767051 0.304874 0.755235 0.072 Uiso 1 1 calc R U . . .
C12_2 C 0.79768(4) 0.3547(2) 0.75175(6) 0.0519(6) Uani 1 1 d . . . . .
H12_2 H 0.796092 0.416544 0.761279 0.062 Uiso 1 1 calc R U . . .
C14_2 C 0.83973(5) 0.5116(3) 0.83091(7) 0.0668(8) Uani 1 1 d . . . . .
H14_2 H 0.839155 0.493619 0.853900 0.080 Uiso 1 1 calc R U . . .
C26_2 C 0.87906(6) 0.1917(2) 0.79339(8) 0.0723(9) Uani 1 1 d . . . . .
H26_2 H 0.875374 0.127638 0.785895 0.087 Uiso 1 1 calc R U . . .
C23_2 C 0.93863(7) 0.5481(5) 0.78088(16) 0.145(3) Uani 1 1 d . . . . .
H23_2 H 0.953612 0.529863 0.789911 0.174 Uiso 1 1 calc R U . . .
C10_2 C 0.78207(5) 0.1992(3) 0.73378(7) 0.0655(8) Uani 1 1 d . . . . .
H10_2 H 0.770152 0.154380 0.731255 0.079 Uiso 1 1 calc R U . . .
C21_2 C 0.91226(6) 0.6703(3) 0.76056(8) 0.0732(9) Uani 1 1 d . . . . .
H21_2 H 0.908840 0.736130 0.755420 0.088 Uiso 1 1 calc R U . . .
C9_2 C 0.80144(5) 0.1758(2) 0.72329(7) 0.0610(7) Uani 1 1 d . . . . .
H9_2 H 0.802719 0.114614 0.713105 0.073 Uiso 1 1 calc R U . . .
C29_2 C 0.88854(5) 0.3798(2) 0.81570(6) 0.0539(6) Uani 1 1 d . . . . .
H29_2 H 0.891425 0.444222 0.823511 0.065 Uiso 1 1 calc R U . . .
C22_2 C 0.93351(8) 0.6432(4) 0.77348(11) 0.1084(16) Uani 1 1 d . . . . .
H22_2 H 0.944983 0.690267 0.777455 0.130 Uiso 1 1 calc R U . . .
C15_2 C 0.84236(5) 0.6059(3) 0.82333(8) 0.0705(9) Uani 1 1 d . . . . .
H15_2 H 0.844138 0.653019 0.841136 0.085 Uiso 1 1 calc R U . . .
C27_2 C 0.88472(6) 0.2130(3) 0.82863(8) 0.0738(9) Uani 1 1 d . . . . .
H27_2 H 0.885357 0.163128 0.845260 0.089 Uiso 1 1 calc R U . . .
C28_2 C 0.88936(5) 0.3060(2) 0.83910(7) 0.0621(7) Uani 1 1 d . . . . .
H28_2 H 0.893251 0.319981 0.863137 0.074 Uiso 1 1 calc R U . . .
C16_2 C 0.84247(5) 0.6334(2) 0.78966(8) 0.0651(8) Uani 1 1 d . . . . .
H16_2 H 0.844324 0.699238 0.784352 0.078 Uiso 1 1 calc R U . . .
N4_3 N 0.82190(3) 0.72336(14) 0.58116(5) 0.0406(4) Uani 1 1 d . . . . .
N3_3 N 0.84625(3) 0.69430(14) 0.64975(5) 0.0391(4) Uani 1 1 d . . . . .
N51_3 N 0.91426(3) 0.71241(18) 0.60763(5) 0.0504(5) Uani 1 1 d . . . . .
C56_3 C 0.84407(3) 0.72256(15) 0.58892(5) 0.0364(4) Uani 1 1 d . . . . .
N60_3 N 0.89091(3) 0.75380(14) 0.54299(5) 0.0416(4) Uani 1 1 d . . . . .
C55_3 C 0.85638(3) 0.70562(15) 0.62316(5) 0.0356(4) Uani 1 1 d . . . . .
C54A_3 C 0.88061(4) 0.70165(16) 0.62984(5) 0.0372(4) Uani 1 1 d . . . . .
C4_3 C 0.81220(4) 0.69321(19) 0.66964(6) 0.0454(5) Uani 1 1 d . . . . .
H4_3 H 0.820285 0.684937 0.692703 0.055 Uiso 1 1 calc R U . . .
C6_3 C 0.81150(4) 0.71169(18) 0.60792(6) 0.0419(5) Uani 1 1 d . . . . .
C5_3 C 0.82375(4) 0.70012(17) 0.64249(6) 0.0405(4) Uani 1 1 d . . . . .
C56A_3 C 0.85586(4) 0.74096(15) 0.56110(5) 0.0355(4) Uani 1 1 d . . . . .
C51A_3 C 0.89179(4) 0.71685(16) 0.60295(5) 0.0379(4) Uani 1 1 d . . . . .
C60A_3 C 0.87927(4) 0.73811(15) 0.56788(5) 0.0362(4) Uani 1 1 d . . . . .
C54_3 C 0.89317(4) 0.68214(19) 0.66295(6) 0.0447(5) Uani 1 1 d . . . . .
H54_3 H 0.886047 0.672338 0.681819 0.054 Uiso 1 1 calc R U . . .
C57_3 C 0.84454(4) 0.76213(16) 0.52745(5) 0.0404(4) Uani 1 1 d . . . . .
H57_3 H 0.828748 0.765117 0.522069 0.049 Uiso 1 1 calc R U . . .
C53_3 C 0.91586(4) 0.6774(2) 0.66774(6) 0.0554(7) Uani 1 1 d . . . . .
H53_3 H 0.924772 0.663912 0.689899 0.066 Uiso 1 1 calc R U . . .
C52_3 C 0.92557(4) 0.6928(3) 0.63934(7) 0.0607(7) Uani 1 1 d . . . . .
H52_3 H 0.941320 0.689117 0.642892 0.073 Uiso 1 1 calc R U . . .
C59_3 C 0.87965(4) 0.77337(17) 0.51134(6) 0.0438(5) Uani 1 1 d . . . . .
H59_3 H 0.887810 0.784537 0.493791 0.053 Uiso 1 1 calc R U . . .
C58_3 C 0.85642(4) 0.77854(17) 0.50230(6) 0.0428(5) Uani 1 1 d . . . . .
H58_3 H 0.849066 0.793075 0.479266 0.051 Uiso 1 1 calc R U . . .
C1_3 C 0.78807(4) 0.7161(2) 0.60173(6) 0.0495(6) Uani 1 1 d . . . . .
H1_3 H 0.779779 0.721622 0.578674 0.059 Uiso 1 1 calc R U . . .
C2_3 C 0.77713(4) 0.7127(2) 0.62856(6) 0.0523(6) Uani 1 1 d . . . . .
C3_3 C 0.78942(4) 0.6983(2) 0.66318(6) 0.0480(5) Uani 1 1 d . . . . .
N2_3 N 0.77743(3) 0.68469(18) 0.68980(5) 0.0515(5) Uani 1 1 d . . . . .
N1_3 N 0.75369(3) 0.7223(2) 0.62297(6) 0.0617(6) Uani 1 1 d . . . . .
C19_3 C 0.78533(4) 0.7233(2) 0.72305(7) 0.0529(6) Uani 1 1 d . . . . .
C25_3 C 0.77321(4) 0.5138(2) 0.67588(7) 0.0535(6) Uani 1 1 d . . . . .
H25_3 H 0.786742 0.515285 0.667853 0.064 Uiso 1 1 calc R U . . .
C30_3 C 0.76499(4) 0.5975(2) 0.68692(6) 0.0491(6) Uani 1 1 d . . . . .
C7_3 C 0.73994(5) 0.6799(3) 0.59399(8) 0.0699(9) Uani 1 1 d . U . . .
C24_3 C 0.78383(4) 0.6720(2) 0.75286(7) 0.0549(6) Uani 1 1 d . . . . .
H24_3 H 0.777782 0.608745 0.750809 0.066 Uiso 1 1 calc R U . . .
C18_3 C 0.74507(5) 0.8004(3) 0.63988(8) 0.0640(8) Uani 1 1 d . . . . .
C20_3 C 0.79541(6) 0.8129(3) 0.72790(9) 0.0731(9) Uani 1 1 d . . . . .
H20_3 H 0.797129 0.849390 0.708299 0.088 Uiso 1 1 calc R U . . .
C8_3 C 0.74233(6) 0.5855(3) 0.58710(8) 0.0805(10) Uani 1 1 d . U . . .
H8_3 H 0.753694 0.549494 0.601685 0.097 Uiso 1 1 calc R U . . .
C13_3 C 0.72419(5) 0.7887(3) 0.64866(8) 0.0684(8) Uani 1 1 d . . . . .
H13_3 H 0.716218 0.729903 0.643878 0.082 Uiso 1 1 calc R U . . .
C17_3 C 0.75668(6) 0.8851(3) 0.64854(11) 0.0875(12) Uani 1 1 d . . . . .
H17_3 H 0.770883 0.892874 0.642959 0.105 Uiso 1 1 calc R U . . .
C11_3 C 0.70968(9) 0.6916(6) 0.54570(14) 0.155(3) Uani 1 1 d . . . . .
H11_3 H 0.699303 0.730947 0.530593 0.186 Uiso 1 1 calc R U . . .
C12_3 C 0.72339(7) 0.7303(5) 0.57317(10) 0.132(2) Uani 1 1 d . . . . .
H12_3 H 0.721462 0.796184 0.578363 0.158 Uiso 1 1 calc R U . . .
C14_3 C 0.71541(6) 0.8649(3) 0.66451(9) 0.0752(10) Uani 1 1 d . . . . .
H14_3 H 0.701027 0.858678 0.669562 0.090 Uiso 1 1 calc R U . . .
C26_3 C 0.76212(5) 0.4280(2) 0.67629(8) 0.0631(7) Uani 1 1 d . . . . .
H26_3 H 0.767898 0.370696 0.668405 0.076 Uiso 1 1 calc R U . . .
C23_3 C 0.79101(5) 0.7119(3) 0.78536(8) 0.0640(8) Uani 1 1 d . . . . .
H23_3 H 0.789280 0.676604 0.805214 0.077 Uiso 1 1 calc R U . . .
C10_3 C 0.71080(6) 0.5935(5) 0.53956(10) 0.1113(18) Uani 1 1 d . . . . .
H10_3 H 0.699762 0.563193 0.522452 0.134 Uiso 1 1 calc R U . . .
C21_3 C 0.80309(6) 0.8506(3) 0.76091(9) 0.0798(10) Uani 1 1 d . . . . .
H21_3 H 0.810204 0.911760 0.763500 0.096 Uiso 1 1 calc R U . . .
C9_3 C 0.72847(7) 0.5390(4) 0.55895(10) 0.1014(15) Uani 1 1 d . . . . .
H9_3 H 0.730909 0.473944 0.553277 0.122 Uiso 1 1 calc R U . . .
C29_3 C 0.74456(4) 0.5967(2) 0.69755(7) 0.0591(7) Uani 1 1 d . . . . .
H29_3 H 0.738402 0.654735 0.704195 0.071 Uiso 1 1 calc R U . . .
C22_3 C 0.80051(5) 0.8011(3) 0.78935(8) 0.0732(9) Uani 1 1 d . . . . .
H22_3 H 0.805268 0.828058 0.811763 0.088 Uiso 1 1 calc R U . . .
C15_3 C 0.72700(7) 0.9475(3) 0.67285(12) 0.0923(12) Uani 1 1 d . . . . .
H15_3 H 0.720747 0.998059 0.683952 0.111 Uiso 1 1 calc R U . . .
C27_3 C 0.74256(5) 0.4253(3) 0.68819(8) 0.0683(8) Uani 1 1 d . . . . .
H27_3 H 0.735208 0.365685 0.689578 0.082 Uiso 1 1 calc R U . . .
C28_3 C 0.73362(5) 0.5104(3) 0.69818(8) 0.0693(8) Uani 1 1 d . . . . .
H28_3 H 0.719847 0.508829 0.705484 0.083 Uiso 1 1 calc R U . . .
C16_3 C 0.74792(8) 0.9593(3) 0.66535(15) 0.1142(17) Uani 1 1 d . . . . .
H16_3 H 0.756118 1.016920 0.671560 0.137 Uiso 1 1 calc R U . . .
N4_4 N 0.60453(3) 0.27303(13) 0.41887(4) 0.0356(3) Uani 1 1 d . . . . .
N3_4 N 0.62458(3) 0.23227(13) 0.48895(4) 0.0347(3) Uani 1 1 d . . . . .
N51_4 N 0.69636(3) 0.27621(18) 0.46101(5) 0.0528(5) Uani 1 1 d . . . . .
C56_4 C 0.62655(3) 0.26626(14) 0.42972(5) 0.0325(4) Uani 1 1 d . . . . .
N60_4 N 0.67735(3) 0.29755(15) 0.39306(5) 0.0425(4) Uani 1 1 d . . . . .
C55_4 C 0.63663(3) 0.24766(14) 0.46500(5) 0.0326(4) Uani 1 1 d . . . . .
C54A_4 C 0.66079(3) 0.24793(15) 0.47587(5) 0.0366(4) Uani 1 1 d . . . . .
C4_4 C 0.58841(3) 0.22286(16) 0.50203(6) 0.0378(4) Uani 1 1 d . . . . .
H4_4 H 0.594979 0.205946 0.525196 0.045 Uiso 1 1 calc R U . . .
C6_4 C 0.59224(3) 0.26055(15) 0.44306(5) 0.0346(4) Uani 1 1 d . . . . .
C5_4 C 0.60219(3) 0.23744(15) 0.47795(5) 0.0348(4) Uani 1 1 d . . . . .
C56A_4 C 0.64047(3) 0.28112(14) 0.40454(5) 0.0343(4) Uani 1 1 d . . . . .
C51A_4 C 0.67415(3) 0.26812(17) 0.45198(6) 0.0395(4) Uani 1 1 d . . . . .
C60A_4 C 0.66370(3) 0.28241(15) 0.41526(5) 0.0366(4) Uani 1 1 d . . . . .
C54_4 C 0.67137(4) 0.23126(18) 0.51039(6) 0.0432(5) Uani 1 1 d . . . . .
H54_4 H 0.662925 0.214934 0.527145 0.052 Uiso 1 1 calc R U . . .
C57_4 C 0.63128(4) 0.29718(17) 0.36953(6) 0.0409(5) Uani 1 1 d . . . . .
H57_4 H 0.615593 0.297408 0.361480 0.049 Uiso 1 1 calc R U . . .
C53_4 C 0.69409(4) 0.2389(2) 0.51959(7) 0.0573(7) Uani 1 1 d . . . . .
H53_4 H 0.701707 0.228565 0.542802 0.069 Uiso 1 1 calc R U . . .
C52_4 C 0.70569(4) 0.2622(3) 0.49399(7) 0.0632(8) Uani 1 1 d . . . . .
H52_4 H 0.721391 0.268450 0.500641 0.076 Uiso 1 1 calc R U . . .
C59_4 C 0.66794(4) 0.31258(19) 0.35989(6) 0.0470(5) Uani 1 1 d . . . . .
H59_4 H 0.677413 0.323980 0.344144 0.056 Uiso 1 1 calc R U . . .
C58_4 C 0.64505(4) 0.31254(18) 0.34700(6) 0.0450(5) Uani 1 1 d . . . . .
H58_4 H 0.639144 0.322939 0.323098 0.054 Uiso 1 1 calc R U . . .
C1_4 C 0.56872(3) 0.26837(17) 0.43350(6) 0.0397(4) Uani 1 1 d . . . . .
H1_4 H 0.561934 0.282899 0.410206 0.048 Uiso 1 1 calc R U . . .
C2_4 C 0.55566(3) 0.25538(16) 0.45722(6) 0.0392(4) Uani 1 1 d . . . . .
C3_4 C 0.56569(3) 0.23273(16) 0.49253(6) 0.0374(4) Uani 1 1 d . . . . .
N2_4 N 0.55206(3) 0.22134(14) 0.51713(5) 0.0391(4) Uani 1 1 d . . . . .
N1_4 N 0.53214(3) 0.26547(15) 0.44708(5) 0.0424(4) Uani 1 1 d . . . . .
C19_4 C 0.53942(3) 0.30344(17) 0.52349(6) 0.0398(4) Uani 1 1 d . . . . .
C25_4 C 0.55651(4) 0.1675(2) 0.57777(7) 0.0532(6) Uani 1 1 d . . . . .
H25_4 H 0.551792 0.228673 0.584333 0.064 Uiso 1 1 calc R U . . .
C30_4 C 0.55793(3) 0.15022(18) 0.54332(6) 0.0430(5) Uani 1 1 d . . . . .
C7_4 C 0.51857(3) 0.18558(18) 0.45120(6) 0.0433(5) Uani 1 1 d . . . . .
C24_4 C 0.51894(4) 0.2911(2) 0.53292(7) 0.0486(5) Uani 1 1 d . . . . .
H24_4 H 0.513053 0.228263 0.534257 0.058 Uiso 1 1 calc R U . . .
C18_4 C 0.52390(4) 0.3355(2) 0.42113(6) 0.0487(6) Uani 1 1 d . . . . .
C20_4 C 0.54740(4) 0.39580(18) 0.52076(6) 0.0451(5) Uani 1 1 d . . . . .
H20_4 H 0.561164 0.405140 0.513887 0.054 Uiso 1 1 calc R U . . .
C8_4 C 0.52602(4) 0.0927(2) 0.45013(9) 0.0617(7) Uani 1 1 d . . . . .
H8_4 H 0.540707 0.080627 0.447092 0.074 Uiso 1 1 calc R U . . .
C13_4 C 0.50800(5) 0.3100(3) 0.39184(8) 0.0776(10) Uani 1 1 d . . . . .
H13_4 H 0.502398 0.246037 0.389000 0.093 Uiso 1 1 calc R U . . .
C17_4 C 0.53167(4) 0.4291(2) 0.42486(7) 0.0545(6) Uani 1 1 d . . . . .
H17_4 H 0.542187 0.446729 0.445110 0.065 Uiso 1 1 calc R U . . .
C11_4 C 0.48317(4) 0.1254(2) 0.45816(8) 0.0599(7) Uani 1 1 d . . . . .
H11_4 H 0.468345 0.136928 0.460642 0.072 Uiso 1 1 calc R U . . .
C12_4 C 0.49692(4) 0.2023(2) 0.45569(7) 0.0506(6) Uani 1 1 d . . . . .
H12_4 H 0.491721 0.266371 0.457036 0.061 Uiso 1 1 calc R U . . .
C14_4 C 0.50050(7) 0.3798(4) 0.36685(11) 0.1089(16) Uani 1 1 d . . . . .
H14_4 H 0.489529 0.363489 0.346965 0.131 Uiso 1 1 calc R U . . .
C26_4 C 0.56203(5) 0.0951(3) 0.60218(8) 0.0646(7) Uani 1 1 d . . . . .
H26_4 H 0.560482 0.106380 0.625264 0.078 Uiso 1 1 calc R U . . .
C23_4 C 0.50730(4) 0.3708(2) 0.54029(7) 0.0566(6) Uani 1 1 d . . . . .
H23_4 H 0.493499 0.362028 0.547106 0.068 Uiso 1 1 calc R U . . .
C10_4 C 0.49056(4) 0.0324(2) 0.45710(10) 0.0723(9) Uani 1 1 d . . . . .
H10_4 H 0.480925 -0.020056 0.458845 0.087 Uiso 1 1 calc R U . . .
C21_4 C 0.53532(5) 0.4746(2) 0.52806(7) 0.0520(6) Uani 1 1 d . . . . .
H21_4 H 0.540875 0.537869 0.526222 0.062 Uiso 1 1 calc R U . . .
C9_4 C 0.51194(5) 0.0157(2) 0.45350(12) 0.0853(12) Uani 1 1 d . . . . .
H9_4 H 0.517231 -0.048546 0.453301 0.102 Uiso 1 1 calc R U . . .
C29_4 C 0.56514(4) 0.05992(19) 0.53464(7) 0.0492(6) Uani 1 1 d . . . . .
H29_4 H 0.565931 0.046401 0.511373 0.059 Uiso 1 1 calc R U . . .
C22_4 C 0.51526(5) 0.4619(2) 0.53797(7) 0.0572(6) Uani 1 1 d . . . . .
H22_4 H 0.507063 0.516017 0.543125 0.069 Uiso 1 1 calc R U . . .
C15_4 C 0.50886(6) 0.4731(4) 0.37065(11) 0.0941(13) Uani 1 1 d . . . . .
H15_4 H 0.503807 0.519744 0.353188 0.113 Uiso 1 1 calc R U . . .
C27_4 C 0.56966(5) 0.0076(3) 0.59371(8) 0.0663(8) Uani 1 1 d . . . . .
H27_4 H 0.573896 -0.040702 0.610860 0.080 Uiso 1 1 calc R U . . .
C28_4 C 0.57110(4) -0.0096(2) 0.55968(9) 0.0602(7) Uani 1 1 d . . . . .
H28_4 H 0.576291 -0.070311 0.553556 0.072 Uiso 1 1 calc R U . . .
C16_4 C 0.52438(5) 0.4980(3) 0.39949(8) 0.0679(8) Uani 1 1 d . . . . .
H16_4 H 0.530101 0.561744 0.402150 0.082 Uiso 1 1 calc R U . . .
C1_11 C 0.94125(4) 0.7448(2) 0.54749(7) 0.0557(6) Uani 1 1 d D . . . .
H1_11 H 0.927786 0.732841 0.557363 0.067 Uiso 1 1 calc R U . . .
Cl2_11 Cl 0.94013(2) 0.86389(6) 0.53135(2) 0.0699(2) Uani 1 1 d D . . . .
Cl1_11 Cl 0.94117(2) 0.66358(7) 0.51334(2) 0.0745(2) Uani 1 1 d D . . . .
Cl3_11 Cl 0.96518(2) 0.72770(7) 0.58024(2) 0.0713(2) Uani 1 1 d D . . . .
C1_12 C 0.84830(6) 0.5605(2) 0.43777(7) 0.0621(7) Uani 1 1 d . . . . .
H1_12 H 0.848099 0.565370 0.462938 0.074 Uiso 1 1 calc R U . . .
Cl2_12 Cl 0.82114(2) 0.57615(7) 0.41375(2) 0.0771(2) Uani 1 1 d . . . . .
Cl1_12 Cl 0.85897(2) 0.44672(5) 0.42976(2) 0.06212(17) Uani 1 1 d . . . . .
Cl3_12 Cl 0.86595(2) 0.65118(6) 0.42721(2) 0.0819(3) Uani 1 1 d . . . . .
C1_13 C 0.72964(5) 0.3044(3) 0.41369(8) 0.0723(9) Uani 1 1 d . . . . .
H1_13 H 0.714301 0.309724 0.418343 0.087 Uiso 1 1 calc R U . . .
Cl2_13 Cl 0.72857(2) 0.32226(10) 0.36945(2) 0.0966(4) Uani 1 1 d . . . . .
Cl1_13 Cl 0.74068(2) 0.18917(9) 0.42660(3) 0.0933(3) Uani 1 1 d . . . . .
Cl3_13 Cl 0.74691(2) 0.39040(9) 0.43838(3) 0.0969(3) Uani 1 1 d . . . . .
C1A_14 C 0.63468(6) 0.5680(2) 0.28414(8) 0.0533(7) Uani 0.8852(14) 1 d . U P A
1
H1A_14 H 0.634238 0.570497 0.309273 0.064 Uiso 0.8852(14) 1 calc R U P A 1
Cl2A_14 Cl 0.64091(2) 0.68326(6) 0.27033(2) 0.0632(2) Uani 0.8852(14) 1 d . U P
A 1
Cl1A_14 Cl 0.60870(2) 0.53090(9) 0.26051(2) 0.0790(3) Uani 0.8852(14) 1 d . U P
A 1
Cl3A_14 Cl 0.65560(2) 0.48678(7) 0.27803(2) 0.0698(3) Uani 0.8852(14) 1 d . U P
A 1
C1B_14 C 0.6377(2) 0.5812(9) 0.2861(6) 0.064(4) Uiso 0.1148(14) 1 d D U P A 2
H1B_14 H 0.639298 0.578864 0.311744 0.076 Uiso 0.1148(14) 1 calc R U P A 2
Cl2B_14 Cl 0.61820(15) 0.6713(7) 0.2692(2) 0.092(2) Uiso 0.1148(14) 1 d D U P A
2
Cl1B_14 Cl 0.62839(14) 0.4689(6) 0.2688(2) 0.082(2) Uiso 0.1148(14) 1 d D U P A
2
Cl3B_14 Cl 0.66380(14) 0.6071(7) 0.2766(2) 0.094(2) Uiso 0.1148(14) 1 d D U P A
2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N4_1 C56_1 1.336(2) . ?
N4_1 C6_1 1.347(2) . ?
N3_1 C55_1 1.330(3) . ?
N3_1 C5_1 1.359(2) . ?
N51_1 C52_1 1.315(3) . ?
N51_1 C51A_1 1.359(3) . ?
C56_1 C55_1 1.430(3) . ?
C56_1 C56A_1 1.455(3) . ?
N60_1 C59_1 1.319(3) . ?
N60_1 C60A_1 1.358(3) . ?
C55_1 C54A_1 1.461(3) . ?
C54A_1 C54_1 1.401(3) . ?
C54A_1 C51A_1 1.407(3) . ?
C4_1 C3_1 1.371(3) . ?
C4_1 C5_1 1.407(3) . ?
C4_1 H4_1 0.9500 . ?
C6_1 C1_1 1.418(3) . ?
C6_1 C5_1 1.427(3) . ?
C56A_1 C60A_1 1.402(3) . ?
C56A_1 C57_1 1.406(3) . ?
C51A_1 C60A_1 1.460(3) . ?
C54_1 C53_1 1.382(3) . ?
C54_1 H54_1 0.9500 . ?
C57_1 C58_1 1.368(3) . ?
C57_1 H57_1 0.9500 . ?
C53_1 C52_1 1.385(4) . ?
C53_1 H53_1 0.9500 . ?
C52_1 H52_1 0.9500 . ?
C59_1 C58_1 1.394(4) . ?
C59_1 H59_1 0.9500 . ?
C58_1 H58_1 0.9500 . ?
C1_1 C2_1 1.371(3) . ?
C1_1 H1_1 0.9500 . ?
C2_1 N1_1 1.424(2) . ?
C2_1 C3_1 1.436(3) . ?
C3_1 N2_1 1.423(2) . ?
N2_1 C30_1 1.426(3) . ?
N2_1 C19_1 1.430(3) . ?
N1_1 C18_1 1.415(3) . ?
N1_1 C7_1 1.420(3) . ?
C19_1 C20_1 1.372(4) . ?
C19_1 C24_1 1.396(3) . ?
C25_1 C30_1 1.393(3) . ?
C25_1 C26_1 1.400(4) . ?
C25_1 H25_1 0.9500 . ?
C30_1 C29_1 1.371(4) . ?
C7_1 C8_1 1.391(3) . ?
C7_1 C12_1 1.398(3) . ?
C24_1 C23_1 1.395(4) . ?
C24_1 H24_1 0.9500 . ?
C18_1 C13_1 1.390(3) . ?
C18_1 C17_1 1.391(4) . ?
C20_1 C21_1 1.387(4) . ?
C20_1 H20_1 0.9500 . ?
C8_1 C9_1 1.386(3) . ?
C8_1 H8_1 0.9500 . ?
C13_1 C14_1 1.395(4) . ?
C13_1 H13_1 0.9500 . ?
C17_1 C16_1 1.380(4) . ?
C17_1 H17_1 0.9500 . ?
C11_1 C10_1 1.370(4) . ?
C11_1 C12_1 1.384(4) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
C14_1 C15_1 1.359(5) . ?
C14_1 H14_1 0.9500 . ?
C26_1 C27_1 1.351(5) . ?
C26_1 H26_1 0.9500 . ?
C23_1 C22_1 1.368(4) . ?
C23_1 H23_1 0.9500 . ?
C10_1 C9_1 1.384(4) . ?
C10_1 H10_1 0.9500 . ?
C21_1 C22_1 1.386(4) . ?
C21_1 H21_1 0.9500 . ?
C9_1 H9_1 0.9500 . ?
C29_1 C28_1 1.384(3) . ?
C29_1 H29_1 0.9500 . ?
C22_1 H22_1 0.9500 . ?
C15_1 C16_1 1.384(5) . ?
C15_1 H15_1 0.9500 . ?
C27_1 C28_1 1.374(4) . ?
C27_1 H27_1 0.9500 . ?
C28_1 H28_1 0.9500 . ?
C16_1 H16_1 0.9500 . ?
N4_2 C56_2 1.334(3) . ?
N4_2 C6_2 1.346(3) . ?
N3_2 C55_2 1.330(3) . ?
N3_2 C5_2 1.358(3) . ?
N51_2 C52_2 1.320(4) . ?
N51_2 C51A_2 1.350(3) . ?
C56_2 C55_2 1.415(4) . ?
C56_2 C56A_2 1.471(3) . ?
N60_2 C59_2 1.312(5) . ?
N60_2 C60A_2 1.361(4) . ?
C55_2 C54A_2 1.465(3) . ?
C54A_2 C54_2 1.386(4) . ?
C54A_2 C51A_2 1.403(4) . ?
C4_2 C3_2 1.380(3) . ?
C4_2 C5_2 1.406(3) . ?
C4_2 H4_2 0.9500 . ?
C6_2 C1_2 1.416(3) . ?
C6_2 C5_2 1.427(3) . ?
C56A_2 C57_2 1.376(4) . ?
C56A_2 C60A_2 1.411(3) . ?
C51A_2 C60A_2 1.461(4) . ?
C54_2 C53_2 1.374(3) . ?
C54_2 H54_2 0.9500 . ?
C57_2 C58_2 1.388(4) . ?
C57_2 H57_2 0.9500 . ?
C53_2 C52_2 1.374(5) . ?
C53_2 H53_2 0.9500 . ?
C52_2 H52_2 0.9500 . ?
C59_2 C58_2 1.394(4) . ?
C59_2 H59_2 0.9500 . ?
C58_2 H58_2 0.9500 . ?
C1_2 C2_2 1.368(3) . ?
C1_2 H1_2 0.9500 . ?
C2_2 N1_2 1.417(3) . ?
C2_2 C3_2 1.455(3) . ?
C3_2 N2_2 1.404(3) . ?
N2_2 C19_2 1.426(4) . ?
N2_2 C30_2 1.429(3) . ?
N1_2 C18_2 1.420(3) . ?
N1_2 C7_2 1.426(3) . ?
C19_2 C20_2 1.380(4) . ?
C19_2 C24_2 1.388(5) . ?
C25_2 C30_2 1.386(4) . ?
C25_2 C26_2 1.399(4) . ?
C25_2 H25_2 0.9500 . ?
C30_2 C29_2 1.398(3) . ?
C7_2 C8_2 1.388(4) . ?
C7_2 C12_2 1.392(4) . ?
C24_2 C23_2 1.397(7) . ?
C24_2 H24_2 0.9500 . ?
C18_2 C17_2 1.379(4) . ?
C18_2 C13_2 1.399(3) . ?
C20_2 C21_2 1.373(4) . ?
C20_2 H20_2 0.9500 . ?
C8_2 C9_2 1.388(4) . ?
C8_2 H8_2 0.9500 . ?
C13_2 C14_2 1.375(4) . ?
C13_2 H13_2 0.9500 . ?
C17_2 C16_2 1.389(4) . ?
C17_2 H17_2 0.9500 . ?
C11_2 C10_2 1.368(5) . ?
C11_2 C12_2 1.396(4) . ?
C11_2 H11_2 0.9500 . ?
C12_2 H12_2 0.9500 . ?
C14_2 C15_2 1.360(5) . ?
C14_2 H14_2 0.9500 . ?
C26_2 C27_2 1.395(4) . ?
C26_2 H26_2 0.9500 . ?
C23_2 C22_2 1.374(8) . ?
C23_2 H23_2 0.9500 . ?
C10_2 C9_2 1.379(4) . ?
C10_2 H10_2 0.9500 . ?
C21_2 C22_2 1.352(6) . ?
C21_2 H21_2 0.9500 . ?
C9_2 H9_2 0.9500 . ?
C29_2 C28_2 1.374(4) . ?
C29_2 H29_2 0.9500 . ?
C22_2 H22_2 0.9500 . ?
C15_2 C16_2 1.386(4) . ?
C15_2 H15_2 0.9500 . ?
C27_2 C28_2 1.368(5) . ?
C27_2 H27_2 0.9500 . ?
C28_2 H28_2 0.9500 . ?
C16_2 H16_2 0.9500 . ?
N4_3 C56_3 1.333(3) . ?
N4_3 C6_3 1.355(3) . ?
N3_3 C55_3 1.338(3) . ?
N3_3 C5_3 1.355(3) . ?
N51_3 C52_3 1.329(3) . ?
N51_3 C51A_3 1.356(3) . ?
C56_3 C55_3 1.425(3) . ?
C56_3 C56A_3 1.460(3) . ?
N60_3 C59_3 1.325(3) . ?
N60_3 C60A_3 1.350(3) . ?
C55_3 C54A_3 1.458(3) . ?
C54A_3 C51A_3 1.397(3) . ?
C54A_3 C54_3 1.400(3) . ?
C4_3 C3_3 1.372(3) . ?
C4_3 C5_3 1.408(3) . ?
C4_3 H4_3 0.9500 . ?
C6_3 C1_3 1.411(3) . ?
C6_3 C5_3 1.425(3) . ?
C56A_3 C57_3 1.398(3) . ?
C56A_3 C60A_3 1.408(3) . ?
C51A_3 C60A_3 1.468(3) . ?
C54_3 C53_3 1.369(3) . ?
C54_3 H54_3 0.9500 . ?
C57_3 C58_3 1.370(3) . ?
C57_3 H57_3 0.9500 . ?
C53_3 C52_3 1.393(3) . ?
C53_3 H53_3 0.9500 . ?
C52_3 H52_3 0.9500 . ?
C59_3 C58_3 1.399(3) . ?
C59_3 H59_3 0.9500 . ?
C58_3 H58_3 0.9500 . ?
C1_3 C2_3 1.370(3) . ?
C1_3 H1_3 0.9500 . ?
C2_3 N1_3 1.418(3) . ?
C2_3 C3_3 1.433(3) . ?
C3_3 N2_3 1.418(3) . ?
N2_3 C19_3 1.408(3) . ?
N2_3 C30_3 1.423(3) . ?
N1_3 C7_3 1.403(4) . ?
N1_3 C18_3 1.431(4) . ?
C19_3 C20_3 1.384(4) . ?
C19_3 C24_3 1.396(4) . ?
C25_3 C26_3 1.374(4) . ?
C25_3 C30_3 1.374(4) . ?
C25_3 H25_3 0.9500 . ?
C30_3 C29_3 1.405(3) . ?
C7_3 C8_3 1.352(5) . ?
C7_3 C12_3 1.361(5) . ?
C24_3 C23_3 1.384(4) . ?
C24_3 H24_3 0.9500 . ?
C18_3 C17_3 1.381(5) . ?
C18_3 C13_3 1.407(4) . ?
C20_3 C21_3 1.394(5) . ?
C20_3 H20_3 0.9500 . ?
C8_3 C9_3 1.409(5) . ?
C8_3 H8_3 0.9500 . ?
C13_3 C14_3 1.394(5) . ?
C13_3 H13_3 0.9500 . ?
C17_3 C16_3 1.393(6) . ?
C17_3 H17_3 0.9500 . ?
C11_3 C12_3 1.340(7) . ?
C11_3 C10_3 1.388(9) . ?
C11_3 H11_3 0.9500 . ?
C12_3 H12_3 0.9500 . ?
C14_3 C15_3 1.355(6) . ?
C14_3 H14_3 0.9500 . ?
C26_3 C27_3 1.380(4) . ?
C26_3 H26_3 0.9500 . ?
C23_3 C22_3 1.363(5) . ?
C23_3 H23_3 0.9500 . ?
C10_3 C9_3 1.411(7) . ?
C10_3 H10_3 0.9500 . ?
C21_3 C22_3 1.355(5) . ?
C21_3 H21_3 0.9500 . ?
C9_3 H9_3 0.9500 . ?
C29_3 C28_3 1.376(4) . ?
C29_3 H29_3 0.9500 . ?
C22_3 H22_3 0.9500 . ?
C15_3 C16_3 1.388(6) . ?
C15_3 H15_3 0.9500 . ?
C27_3 C28_3 1.394(5) . ?
C27_3 H27_3 0.9500 . ?
C28_3 H28_3 0.9500 . ?
C16_3 H16_3 0.9500 . ?
N4_4 C56_4 1.335(3) . ?
N4_4 C6_4 1.348(3) . ?
N3_4 C55_4 1.335(2) . ?
N3_4 C5_4 1.356(3) . ?
N51_4 C52_4 1.325(3) . ?
N51_4 C51A_4 1.342(3) . ?
C56_4 C55_4 1.426(3) . ?
C56_4 C56A_4 1.456(3) . ?
N60_4 C59_4 1.335(3) . ?
N60_4 C60A_4 1.351(3) . ?
C55_4 C54A_4 1.457(3) . ?
C54A_4 C54_4 1.403(3) . ?
C54A_4 C51A_4 1.403(3) . ?
C4_4 C3_4 1.375(3) . ?
C4_4 C5_4 1.414(3) . ?
C4_4 H4_4 0.9500 . ?
C6_4 C1_4 1.420(3) . ?
C6_4 C5_4 1.424(3) . ?
C56A_4 C57_4 1.399(3) . ?
C56A_4 C60A_4 1.402(3) . ?
C51A_4 C60A_4 1.473(3) . ?
C54_4 C53_4 1.372(3) . ?
C54_4 H54_4 0.9500 . ?
C57_4 C58_4 1.368(3) . ?
C57_4 H57_4 0.9500 . ?
C53_4 C52_4 1.392(3) . ?
C53_4 H53_4 0.9500 . ?
C52_4 H52_4 0.9500 . ?
C59_4 C58_4 1.393(3) . ?
C59_4 H59_4 0.9500 . ?
C58_4 H58_4 0.9500 . ?
C1_4 C2_4 1.367(3) . ?
C1_4 H1_4 0.9500 . ?
C2_4 N1_4 1.425(3) . ?
C2_4 C3_4 1.438(3) . ?
C3_4 N2_4 1.419(3) . ?
N2_4 C30_4 1.421(3) . ?
N2_4 C19_4 1.430(3) . ?
N1_4 C7_4 1.417(3) . ?
N1_4 C18_4 1.427(3) . ?
C19_4 C20_4 1.384(3) . ?
C19_4 C24_4 1.396(3) . ?
C25_4 C26_4 1.386(4) . ?
C25_4 C30_4 1.404(4) . ?
C25_4 H25_4 0.9500 . ?
C30_4 C29_4 1.396(4) . ?
C7_4 C8_4 1.372(4) . ?
C7_4 C12_4 1.398(3) . ?
C24_4 C23_4 1.381(4) . ?
C24_4 H24_4 0.9500 . ?
C18_4 C17_4 1.382(4) . ?
C18_4 C13_4 1.396(4) . ?
C20_4 C21_4 1.386(3) . ?
C20_4 H20_4 0.9500 . ?
C8_4 C9_4 1.398(4) . ?
C8_4 H8_4 0.9500 . ?
C13_4 C14_4 1.392(5) . ?
C13_4 H13_4 0.9500 . ?
C17_4 C16_4 1.390(4) . ?
C17_4 H17_4 0.9500 . ?
C11_4 C10_4 1.372(4) . ?
C11_4 C12_4 1.378(4) . ?
C11_4 H11_4 0.9500 . ?
C12_4 H12_4 0.9500 . ?
C14_4 C15_4 1.390(7) . ?
C14_4 H14_4 0.9500 . ?
C26_4 C27_4 1.368(5) . ?
C26_4 H26_4 0.9500 . ?
C23_4 C22_4 1.366(4) . ?
C23_4 H23_4 0.9500 . ?
C10_4 C9_4 1.371(4) . ?
C10_4 H10_4 0.9500 . ?
C21_4 C22_4 1.381(4) . ?
C21_4 H21_4 0.9500 . ?
C9_4 H9_4 0.9500 . ?
C29_4 C28_4 1.376(4) . ?
C29_4 H29_4 0.9500 . ?
C22_4 H22_4 0.9500 . ?
C15_4 C16_4 1.369(5) . ?
C15_4 H15_4 0.9500 . ?
C27_4 C28_4 1.387(5) . ?
C27_4 H27_4 0.9500 . ?
C28_4 H28_4 0.9500 . ?
C16_4 H16_4 0.9500 . ?
C1_11 Cl1_11 1.758(3) . ?
C1_11 Cl3_11 1.761(3) . ?
C1_11 Cl2_11 1.768(3) . ?
C1_11 H1_11 1.0000 . ?
C1_12 Cl2_12 1.754(4) . ?
C1_12 Cl1_12 1.763(3) . ?
C1_12 Cl3_12 1.768(3) . ?
C1_12 H1_12 1.0000 . ?
C1_13 Cl3_13 1.752(4) . ?
C1_13 Cl2_13 1.754(3) . ?
C1_13 Cl1_13 1.771(4) . ?
C1_13 H1_13 1.0000 . ?
C1A_14 Cl1A_14 1.751(4) . ?
C1A_14 Cl2A_14 1.758(3) . ?
C1A_14 Cl3A_14 1.764(4) . ?
C1A_14 H1A_14 1.0000 . ?
C1B_14 Cl1B_14 1.750(10) . ?
C1B_14 Cl3B_14 1.759(10) . ?
C1B_14 Cl2B_14 1.764(10) . ?
C1B_14 H1B_14 1.0000 . ?

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_1 N4_1 C6_1 116.40(17) . . ?
C55_1 N3_1 C5_1 116.60(17) . . ?
C52_1 N51_1 C51A_1 117.6(2) . . ?
N4_1 C56_1 C55_1 121.91(17) . . ?
N4_1 C56_1 C56A_1 118.34(19) . . ?
C55_1 C56_1 C56A_1 119.73(17) . . ?
C59_1 N60_1 C60A_1 117.4(2) . . ?
N3_1 C55_1 C56_1 121.81(17) . . ?
N3_1 C55_1 C54A_1 118.69(19) . . ?
C56_1 C55_1 C54A_1 119.49(18) . . ?
C54_1 C54A_1 C51A_1 118.70(18) . . ?
C54_1 C54A_1 C55_1 121.32(19) . . ?
C51A_1 C54A_1 C55_1 120.0(2) . . ?
C3_1 C4_1 C5_1 121.16(19) . . ?
C3_1 C4_1 H4_1 119.4 . . ?
C5_1 C4_1 H4_1 119.4 . . ?
N4_1 C6_1 C1_1 119.55(18) . . ?
N4_1 C6_1 C5_1 121.75(17) . . ?
C1_1 C6_1 C5_1 118.69(17) . . ?
N3_1 C5_1 C4_1 119.70(18) . . ?
N3_1 C5_1 C6_1 121.01(17) . . ?
C4_1 C5_1 C6_1 119.19(17) . . ?
C60A_1 C56A_1 C57_1 118.68(19) . . ?
C60A_1 C56A_1 C56_1 120.2(2) . . ?
C57_1 C56A_1 C56_1 121.14(18) . . ?
N51_1 C51A_1 C54A_1 121.8(2) . . ?
N51_1 C51A_1 C60A_1 117.97(19) . . ?
C54A_1 C51A_1 C60A_1 120.18(18) . . ?
N60_1 C60A_1 C56A_1 122.2(2) . . ?
N60_1 C60A_1 C51A_1 117.55(18) . . ?
C56A_1 C60A_1 C51A_1 120.21(18) . . ?
C53_1 C54_1 C54A_1 118.6(2) . . ?
C53_1 C54_1 H54_1 120.7 . . ?
C54A_1 C54_1 H54_1 120.7 . . ?
C58_1 C57_1 C56A_1 118.4(2) . . ?
C58_1 C57_1 H57_1 120.8 . . ?
C56A_1 C57_1 H57_1 120.8 . . ?
C54_1 C53_1 C52_1 118.4(2) . . ?
C54_1 C53_1 H53_1 120.8 . . ?
C52_1 C53_1 H53_1 120.8 . . ?
N51_1 C52_1 C53_1 125.0(2) . . ?
N51_1 C52_1 H52_1 117.5 . . ?
C53_1 C52_1 H52_1 117.5 . . ?
N60_1 C59_1 C58_1 124.3(2) . . ?
N60_1 C59_1 H59_1 117.9 . . ?
C58_1 C59_1 H59_1 117.9 . . ?
C57_1 C58_1 C59_1 119.0(2) . . ?
C57_1 C58_1 H58_1 120.5 . . ?
C59_1 C58_1 H58_1 120.5 . . ?
C2_1 C1_1 C6_1 121.26(18) . . ?
C2_1 C1_1 H1_1 119.4 . . ?
C6_1 C1_1 H1_1 119.4 . . ?
C1_1 C2_1 N1_1 120.72(18) . . ?
C1_1 C2_1 C3_1 119.51(17) . . ?
N1_1 C2_1 C3_1 119.76(17) . . ?
C4_1 C3_1 N2_1 120.66(18) . . ?
C4_1 C3_1 C2_1 119.93(18) . . ?
N2_1 C3_1 C2_1 119.41(17) . . ?
C3_1 N2_1 C30_1 116.15(16) . . ?
C3_1 N2_1 C19_1 117.96(17) . . ?
C30_1 N2_1 C19_1 117.21(17) . . ?
C18_1 N1_1 C7_1 119.18(17) . . ?
C18_1 N1_1 C2_1 118.33(17) . . ?
C7_1 N1_1 C2_1 118.49(17) . . ?
C20_1 C19_1 C24_1 119.3(2) . . ?
C20_1 C19_1 N2_1 122.34(19) . . ?
C24_1 C19_1 N2_1 118.3(2) . . ?
C30_1 C25_1 C26_1 118.7(3) . . ?
C30_1 C25_1 H25_1 120.6 . . ?
C26_1 C25_1 H25_1 120.6 . . ?
C29_1 C30_1 C25_1 119.3(2) . . ?
C29_1 C30_1 N2_1 119.31(19) . . ?
C25_1 C30_1 N2_1 121.3(2) . . ?
C8_1 C7_1 C12_1 119.1(2) . . ?
C8_1 C7_1 N1_1 120.77(18) . . ?
C12_1 C7_1 N1_1 120.2(2) . . ?
C23_1 C24_1 C19_1 119.3(2) . . ?
C23_1 C24_1 H24_1 120.4 . . ?
C19_1 C24_1 H24_1 120.4 . . ?
C13_1 C18_1 C17_1 118.6(2) . . ?
C13_1 C18_1 N1_1 121.9(2) . . ?
C17_1 C18_1 N1_1 119.4(2) . . ?
C19_1 C20_1 C21_1 121.1(2) . . ?
C19_1 C20_1 H20_1 119.5 . . ?
C21_1 C20_1 H20_1 119.5 . . ?
C9_1 C8_1 C7_1 120.3(2) . . ?
C9_1 C8_1 H8_1 119.9 . . ?
C7_1 C8_1 H8_1 119.9 . . ?
C18_1 C13_1 C14_1 119.8(3) . . ?
C18_1 C13_1 H13_1 120.1 . . ?
C14_1 C13_1 H13_1 120.1 . . ?
C16_1 C17_1 C18_1 120.1(3) . . ?
C16_1 C17_1 H17_1 119.9 . . ?
C18_1 C17_1 H17_1 119.9 . . ?
C10_1 C11_1 C12_1 120.9(2) . . ?
C10_1 C11_1 H11_1 119.6 . . ?
C12_1 C11_1 H11_1 119.6 . . ?
C11_1 C12_1 C7_1 119.8(3) . . ?
C11_1 C12_1 H12_1 120.1 . . ?
C7_1 C12_1 H12_1 120.1 . . ?
C15_1 C14_1 C13_1 121.5(3) . . ?
C15_1 C14_1 H14_1 119.2 . . ?
C13_1 C14_1 H14_1 119.2 . . ?
C27_1 C26_1 C25_1 121.4(3) . . ?
C27_1 C26_1 H26_1 119.3 . . ?
C25_1 C26_1 H26_1 119.3 . . ?
C22_1 C23_1 C24_1 121.0(2) . . ?
C22_1 C23_1 H23_1 119.5 . . ?
C24_1 C23_1 H23_1 119.5 . . ?
C11_1 C10_1 C9_1 119.9(2) . . ?
C11_1 C10_1 H10_1 120.1 . . ?
C9_1 C10_1 H10_1 120.1 . . ?
C22_1 C21_1 C20_1 119.7(3) . . ?
C22_1 C21_1 H21_1 120.1 . . ?
C20_1 C21_1 H21_1 120.1 . . ?
C10_1 C9_1 C8_1 120.1(3) . . ?
C10_1 C9_1 H9_1 119.9 . . ?
C8_1 C9_1 H9_1 119.9 . . ?
C30_1 C29_1 C28_1 120.8(2) . . ?
C30_1 C29_1 H29_1 119.6 . . ?
C28_1 C29_1 H29_1 119.6 . . ?
C23_1 C22_1 C21_1 119.6(3) . . ?
C23_1 C22_1 H22_1 120.2 . . ?
C21_1 C22_1 H22_1 120.2 . . ?
C14_1 C15_1 C16_1 118.6(3) . . ?
C14_1 C15_1 H15_1 120.7 . . ?
C16_1 C15_1 H15_1 120.7 . . ?
C26_1 C27_1 C28_1 119.7(3) . . ?
C26_1 C27_1 H27_1 120.1 . . ?
C28_1 C27_1 H27_1 120.1 . . ?
C27_1 C28_1 C29_1 120.1(3) . . ?
C27_1 C28_1 H28_1 120.0 . . ?
C29_1 C28_1 H28_1 120.0 . . ?
C15_1 C16_1 C17_1 121.3(3) . . ?
C15_1 C16_1 H16_1 119.4 . . ?
C17_1 C16_1 H16_1 119.4 . . ?
C56_2 N4_2 C6_2 116.3(2) . . ?
C55_2 N3_2 C5_2 115.7(2) . . ?
C52_2 N51_2 C51A_2 117.5(3) . . ?
N4_2 C56_2 C55_2 122.1(2) . . ?
N4_2 C56_2 C56A_2 118.1(2) . . ?
C55_2 C56_2 C56A_2 119.8(2) . . ?
C59_2 N60_2 C60A_2 117.9(2) . . ?
N3_2 C55_2 C56_2 122.60(19) . . ?
N3_2 C55_2 C54A_2 117.0(2) . . ?
C56_2 C55_2 C54A_2 120.4(2) . . ?
C54_2 C54A_2 C51A_2 118.4(2) . . ?
C54_2 C54A_2 C55_2 122.0(2) . . ?
C51A_2 C54A_2 C55_2 119.6(3) . . ?
C3_2 C4_2 C5_2 121.8(2) . . ?
C3_2 C4_2 H4_2 119.1 . . ?
C5_2 C4_2 H4_2 119.1 . . ?
N4_2 C6_2 C1_2 120.3(2) . . ?
N4_2 C6_2 C5_2 121.43(19) . . ?
C1_2 C6_2 C5_2 118.2(2) . . ?
N3_2 C5_2 C4_2 118.8(2) . . ?
N3_2 C5_2 C6_2 121.5(2) . . ?
C4_2 C5_2 C6_2 119.64(19) . . ?
C57_2 C56A_2 C60A_2 118.8(2) . . ?
C57_2 C56A_2 C56_2 122.0(2) . . ?
C60A_2 C56A_2 C56_2 119.1(3) . . ?
N51_2 C51A_2 C54A_2 121.8(3) . . ?
N51_2 C51A_2 C60A_2 118.1(2) . . ?
C54A_2 C51A_2 C60A_2 120.1(2) . . ?
N60_2 C60A_2 C56A_2 121.3(3) . . ?
N60_2 C60A_2 C51A_2 117.9(2) . . ?
C56A_2 C60A_2 C51A_2 120.8(2) . . ?
C53_2 C54_2 C54A_2 119.4(3) . . ?
C53_2 C54_2 H54_2 120.3 . . ?
C54A_2 C54_2 H54_2 120.3 . . ?
C56A_2 C57_2 C58_2 119.9(3) . . ?
C56A_2 C57_2 H57_2 120.1 . . ?
C58_2 C57_2 H57_2 120.1 . . ?
C52_2 C53_2 C54_2 118.0(3) . . ?
C52_2 C53_2 H53_2 121.0 . . ?
C54_2 C53_2 H53_2 121.0 . . ?
N51_2 C52_2 C53_2 124.8(2) . . ?
N51_2 C52_2 H52_2 117.6 . . ?
C53_2 C52_2 H52_2 117.6 . . ?
N60_2 C59_2 C58_2 125.0(3) . . ?
N60_2 C59_2 H59_2 117.5 . . ?
C58_2 C59_2 H59_2 117.5 . . ?
C57_2 C58_2 C59_2 117.1(3) . . ?
C57_2 C58_2 H58_2 121.5 . . ?
C59_2 C58_2 H58_2 121.5 . . ?
C2_2 C1_2 C6_2 121.9(2) . . ?
C2_2 C1_2 H1_2 119.1 . . ?
C6_2 C1_2 H1_2 119.1 . . ?
C1_2 C2_2 N1_2 120.7(2) . . ?
C1_2 C2_2 C3_2 119.84(19) . . ?
N1_2 C2_2 C3_2 119.4(2) . . ?
C4_2 C3_2 N2_2 119.4(2) . . ?
C4_2 C3_2 C2_2 118.5(2) . . ?
N2_2 C3_2 C2_2 122.05(19) . . ?
C3_2 N2_2 C19_2 117.9(2) . . ?
C3_2 N2_2 C30_2 121.0(2) . . ?
C19_2 N2_2 C30_2 118.5(2) . . ?
C2_2 N1_2 C18_2 117.8(2) . . ?
C2_2 N1_2 C7_2 118.74(19) . . ?
C18_2 N1_2 C7_2 119.12(18) . . ?
C20_2 C19_2 C24_2 118.9(3) . . ?
C20_2 C19_2 N2_2 120.7(3) . . ?
C24_2 C19_2 N2_2 120.4(3) . . ?
C30_2 C25_2 C26_2 119.9(3) . . ?
C30_2 C25_2 H25_2 120.1 . . ?
C26_2 C25_2 H25_2 120.1 . . ?
C25_2 C30_2 C29_2 119.8(2) . . ?
C25_2 C30_2 N2_2 121.2(2) . . ?
C29_2 C30_2 N2_2 119.0(2) . . ?
C8_2 C7_2 C12_2 118.9(2) . . ?
C8_2 C7_2 N1_2 119.9(2) . . ?
C12_2 C7_2 N1_2 121.1(2) . . ?
C19_2 C24_2 C23_2 119.0(4) . . ?
C19_2 C24_2 H24_2 120.5 . . ?
C23_2 C24_2 H24_2 120.5 . . ?
C17_2 C18_2 C13_2 119.3(2) . . ?
C17_2 C18_2 N1_2 121.1(2) . . ?
C13_2 C18_2 N1_2 119.6(2) . . ?
C21_2 C20_2 C19_2 121.4(3) . . ?
C21_2 C20_2 H20_2 119.3 . . ?
C19_2 C20_2 H20_2 119.3 . . ?
C9_2 C8_2 C7_2 120.0(3) . . ?
C9_2 C8_2 H8_2 120.0 . . ?
C7_2 C8_2 H8_2 120.0 . . ?
C14_2 C13_2 C18_2 119.7(3) . . ?
C14_2 C13_2 H13_2 120.1 . . ?
C18_2 C13_2 H13_2 120.1 . . ?
C18_2 C17_2 C16_2 120.1(2) . . ?
C18_2 C17_2 H17_2 120.0 . . ?
C16_2 C17_2 H17_2 120.0 . . ?
C10_2 C11_2 C12_2 121.3(3) . . ?
C10_2 C11_2 H11_2 119.4 . . ?
C12_2 C11_2 H11_2 119.4 . . ?
C7_2 C12_2 C11_2 119.8(3) . . ?
C7_2 C12_2 H12_2 120.1 . . ?
C11_2 C12_2 H12_2 120.1 . . ?
C15_2 C14_2 C13_2 120.9(3) . . ?
C15_2 C14_2 H14_2 119.5 . . ?
C13_2 C14_2 H14_2 119.5 . . ?
C27_2 C26_2 C25_2 119.6(3) . . ?
C27_2 C26_2 H26_2 120.2 . . ?
C25_2 C26_2 H26_2 120.2 . . ?
C22_2 C23_2 C24_2 120.4(4) . . ?
C22_2 C23_2 H23_2 119.8 . . ?
C24_2 C23_2 H23_2 119.8 . . ?
C11_2 C10_2 C9_2 118.8(3) . . ?
C11_2 C10_2 H10_2 120.6 . . ?
C9_2 C10_2 H10_2 120.6 . . ?
C22_2 C21_2 C20_2 119.8(4) . . ?
C22_2 C21_2 H21_2 120.1 . . ?
C20_2 C21_2 H21_2 120.1 . . ?
C10_2 C9_2 C8_2 121.2(3) . . ?
C10_2 C9_2 H9_2 119.4 . . ?
C8_2 C9_2 H9_2 119.4 . . ?
C28_2 C29_2 C30_2 119.4(3) . . ?
C28_2 C29_2 H29_2 120.3 . . ?
C30_2 C29_2 H29_2 120.3 . . ?
C21_2 C22_2 C23_2 120.5(4) . . ?
C21_2 C22_2 H22_2 119.7 . . ?
C23_2 C22_2 H22_2 119.7 . . ?
C14_2 C15_2 C16_2 120.1(3) . . ?
C14_2 C15_2 H15_2 120.0 . . ?
C16_2 C15_2 H15_2 120.0 . . ?
C28_2 C27_2 C26_2 119.7(3) . . ?
C28_2 C27_2 H27_2 120.2 . . ?
C26_2 C27_2 H27_2 120.2 . . ?
C27_2 C28_2 C29_2 121.6(3) . . ?
C27_2 C28_2 H28_2 119.2 . . ?
C29_2 C28_2 H28_2 119.2 . . ?
C15_2 C16_2 C17_2 119.8(3) . . ?
C15_2 C16_2 H16_2 120.1 . . ?
C17_2 C16_2 H16_2 120.1 . . ?
C56_3 N4_3 C6_3 116.43(19) . . ?
C55_3 N3_3 C5_3 116.63(19) . . ?
C52_3 N51_3 C51A_3 117.1(2) . . ?
N4_3 C56_3 C55_3 122.32(18) . . ?
N4_3 C56_3 C56A_3 117.97(19) . . ?
C55_3 C56_3 C56A_3 119.71(18) . . ?
C59_3 N60_3 C60A_3 118.0(2) . . ?
N3_3 C55_3 C56_3 121.57(19) . . ?
N3_3 C55_3 C54A_3 118.58(19) . . ?
C56_3 C55_3 C54A_3 119.85(18) . . ?
C51A_3 C54A_3 C54_3 118.54(19) . . ?
C51A_3 C54A_3 C55_3 120.17(19) . . ?
C54_3 C54A_3 C55_3 121.29(18) . . ?
C3_3 C4_3 C5_3 120.8(2) . . ?
C3_3 C4_3 H4_3 119.6 . . ?
C5_3 C4_3 H4_3 119.6 . . ?
N4_3 C6_3 C1_3 119.3(2) . . ?
N4_3 C6_3 C5_3 121.41(19) . . ?
C1_3 C6_3 C5_3 119.2(2) . . ?
N3_3 C5_3 C4_3 119.3(2) . . ?
N3_3 C5_3 C6_3 121.44(19) . . ?
C4_3 C5_3 C6_3 119.3(2) . . ?
C57_3 C56A_3 C60A_3 118.24(19) . . ?
C57_3 C56A_3 C56_3 121.79(19) . . ?
C60A_3 C56A_3 C56_3 119.96(18) . . ?
N51_3 C51A_3 C54A_3 122.6(2) . . ?
N51_3 C51A_3 C60A_3 117.15(18) . . ?
C54A_3 C51A_3 C60A_3 120.29(19) . . ?
N60_3 C60A_3 C56A_3 122.19(19) . . ?
N60_3 C60A_3 C51A_3 117.87(19) . . ?
C56A_3 C60A_3 C51A_3 119.93(18) . . ?
C53_3 C54_3 C54A_3 119.0(2) . . ?
C53_3 C54_3 H54_3 120.5 . . ?
C54A_3 C54_3 H54_3 120.5 . . ?
C58_3 C57_3 C56A_3 119.4(2) . . ?
C58_3 C57_3 H57_3 120.3 . . ?
C56A_3 C57_3 H57_3 120.3 . . ?
C54_3 C53_3 C52_3 118.5(2) . . ?
C54_3 C53_3 H53_3 120.8 . . ?
C52_3 C53_3 H53_3 120.8 . . ?
N51_3 C52_3 C53_3 124.3(2) . . ?
N51_3 C52_3 H52_3 117.8 . . ?
C53_3 C52_3 H52_3 117.8 . . ?
N60_3 C59_3 C58_3 123.8(2) . . ?
N60_3 C59_3 H59_3 118.1 . . ?
C58_3 C59_3 H59_3 118.1 . . ?
C57_3 C58_3 C59_3 118.4(2) . . ?
C57_3 C58_3 H58_3 120.8 . . ?
C59_3 C58_3 H58_3 120.8 . . ?
C2_3 C1_3 C6_3 120.8(2) . . ?
C2_3 C1_3 H1_3 119.6 . . ?
C6_3 C1_3 H1_3 119.6 . . ?
C1_3 C2_3 N1_3 121.5(2) . . ?
C1_3 C2_3 C3_3 119.9(2) . . ?
N1_3 C2_3 C3_3 118.6(2) . . ?
C4_3 C3_3 N2_3 121.6(2) . . ?
C4_3 C3_3 C2_3 119.9(2) . . ?
N2_3 C3_3 C2_3 118.4(2) . . ?
C19_3 N2_3 C3_3 120.7(2) . . ?
C19_3 N2_3 C30_3 118.2(2) . . ?
C3_3 N2_3 C30_3 114.1(2) . . ?
C7_3 N1_3 C2_3 120.5(2) . . ?
C7_3 N1_3 C18_3 118.7(2) . . ?
C2_3 N1_3 C18_3 117.5(3) . . ?
C20_3 C19_3 C24_3 116.6(3) . . ?
C20_3 C19_3 N2_3 121.9(3) . . ?
C24_3 C19_3 N2_3 121.5(3) . . ?
C26_3 C25_3 C30_3 120.8(3) . . ?
C26_3 C25_3 H25_3 119.6 . . ?
C30_3 C25_3 H25_3 119.6 . . ?
C25_3 C30_3 C29_3 120.0(3) . . ?
C25_3 C30_3 N2_3 121.1(2) . . ?
C29_3 C30_3 N2_3 118.8(2) . . ?
C8_3 C7_3 C12_3 118.4(4) . . ?
C8_3 C7_3 N1_3 119.9(3) . . ?
C12_3 C7_3 N1_3 121.7(4) . . ?
C23_3 C24_3 C19_3 121.0(3) . . ?
C23_3 C24_3 H24_3 119.5 . . ?
C19_3 C24_3 H24_3 119.5 . . ?
C17_3 C18_3 C13_3 119.2(3) . . ?
C17_3 C18_3 N1_3 122.5(3) . . ?
C13_3 C18_3 N1_3 118.2(3) . . ?
C19_3 C20_3 C21_3 121.4(3) . . ?
C19_3 C20_3 H20_3 119.3 . . ?
C21_3 C20_3 H20_3 119.3 . . ?
C7_3 C8_3 C9_3 122.0(4) . . ?
C7_3 C8_3 H8_3 119.0 . . ?
C9_3 C8_3 H8_3 119.0 . . ?
C14_3 C13_3 C18_3 118.8(4) . . ?
C14_3 C13_3 H13_3 120.6 . . ?
C18_3 C13_3 H13_3 120.6 . . ?
C18_3 C17_3 C16_3 121.1(3) . . ?
C18_3 C17_3 H17_3 119.5 . . ?
C16_3 C17_3 H17_3 119.5 . . ?
C12_3 C11_3 C10_3 119.3(6) . . ?
C12_3 C11_3 H11_3 120.4 . . ?
C10_3 C11_3 H11_3 120.4 . . ?
C11_3 C12_3 C7_3 123.3(6) . . ?
C11_3 C12_3 H12_3 118.4 . . ?
C7_3 C12_3 H12_3 118.4 . . ?
C15_3 C14_3 C13_3 121.2(3) . . ?
C15_3 C14_3 H14_3 119.4 . . ?
C13_3 C14_3 H14_3 119.4 . . ?
C25_3 C26_3 C27_3 119.8(3) . . ?
C25_3 C26_3 H26_3 120.1 . . ?
C27_3 C26_3 H26_3 120.1 . . ?
C22_3 C23_3 C24_3 121.1(3) . . ?
C22_3 C23_3 H23_3 119.4 . . ?
C24_3 C23_3 H23_3 119.4 . . ?
C11_3 C10_3 C9_3 119.4(4) . . ?
C11_3 C10_3 H10_3 120.3 . . ?
C9_3 C10_3 H10_3 120.3 . . ?
C22_3 C21_3 C20_3 120.7(3) . . ?
C22_3 C21_3 H21_3 119.7 . . ?
C20_3 C21_3 H21_3 119.7 . . ?
C10_3 C9_3 C8_3 117.0(5) . . ?
C10_3 C9_3 H9_3 121.5 . . ?
C8_3 C9_3 H9_3 121.5 . . ?
C28_3 C29_3 C30_3 118.9(3) . . ?
C28_3 C29_3 H29_3 120.6 . . ?
C30_3 C29_3 H29_3 120.6 . . ?
C21_3 C22_3 C23_3 119.1(3) . . ?
C21_3 C22_3 H22_3 120.5 . . ?
C23_3 C22_3 H22_3 120.5 . . ?
C14_3 C15_3 C16_3 120.7(4) . . ?
C14_3 C15_3 H15_3 119.6 . . ?
C16_3 C15_3 H15_3 119.6 . . ?
C26_3 C27_3 C28_3 119.8(3) . . ?
C26_3 C27_3 H27_3 120.1 . . ?
C28_3 C27_3 H27_3 120.1 . . ?
C29_3 C28_3 C27_3 120.6(3) . . ?
C29_3 C28_3 H28_3 119.7 . . ?
C27_3 C28_3 H28_3 119.7 . . ?
C15_3 C16_3 C17_3 118.9(4) . . ?
C15_3 C16_3 H16_3 120.6 . . ?
C17_3 C16_3 H16_3 120.6 . . ?
C56_4 N4_4 C6_4 116.34(18) . . ?
C55_4 N3_4 C5_4 116.08(18) . . ?
C52_4 N51_4 C51A_4 117.2(2) . . ?
N4_4 C56_4 C55_4 122.10(17) . . ?
N4_4 C56_4 C56A_4 118.10(18) . . ?
C55_4 C56_4 C56A_4 119.78(17) . . ?
C59_4 N60_4 C60A_4 117.51(19) . . ?
N3_4 C55_4 C56_4 122.04(17) . . ?
N3_4 C55_4 C54A_4 118.21(18) . . ?
C56_4 C55_4 C54A_4 119.73(17) . . ?
C54_4 C54A_4 C51A_4 118.03(19) . . ?
C54_4 C54A_4 C55_4 121.56(18) . . ?
C51A_4 C54A_4 C55_4 120.38(19) . . ?
C3_4 C4_4 C5_4 121.2(2) . . ?
C3_4 C4_4 H4_4 119.4 . . ?
C5_4 C4_4 H4_4 119.4 . . ?
N4_4 C6_4 C1_4 119.46(19) . . ?
N4_4 C6_4 C5_4 121.67(18) . . ?
C1_4 C6_4 C5_4 118.85(18) . . ?
N3_4 C5_4 C4_4 119.11(19) . . ?
N3_4 C5_4 C6_4 121.66(18) . . ?
C4_4 C5_4 C6_4 119.20(18) . . ?
C57_4 C56A_4 C60A_4 118.19(18) . . ?
C57_4 C56A_4 C56_4 121.68(19) . . ?
C60A_4 C56A_4 C56_4 120.11(18) . . ?
N51_4 C51A_4 C54A_4 123.0(2) . . ?
N51_4 C51A_4 C60A_4 117.46(19) . . ?
C54A_4 C51A_4 C60A_4 119.59(19) . . ?
N60_4 C60A_4 C56A_4 122.5(2) . . ?
N60_4 C60A_4 C51A_4 117.30(19) . . ?
C56A_4 C60A_4 C51A_4 120.22(18) . . ?
C53_4 C54_4 C54A_4 119.0(2) . . ?
C53_4 C54_4 H54_4 120.5 . . ?
C54A_4 C54_4 H54_4 120.5 . . ?
C58_4 C57_4 C56A_4 119.5(2) . . ?
C58_4 C57_4 H57_4 120.3 . . ?
C56A_4 C57_4 H57_4 120.3 . . ?
C54_4 C53_4 C52_4 118.2(2) . . ?
C54_4 C53_4 H53_4 120.9 . . ?
C52_4 C53_4 H53_4 120.9 . . ?
N51_4 C52_4 C53_4 124.6(2) . . ?
N51_4 C52_4 H52_4 117.7 . . ?
C53_4 C52_4 H52_4 117.7 . . ?
N60_4 C59_4 C58_4 123.8(2) . . ?
N60_4 C59_4 H59_4 118.1 . . ?
C58_4 C59_4 H59_4 118.1 . . ?
C57_4 C58_4 C59_4 118.5(2) . . ?
C57_4 C58_4 H58_4 120.7 . . ?
C59_4 C58_4 H58_4 120.7 . . ?
C2_4 C1_4 C6_4 121.2(2) . . ?
C2_4 C1_4 H1_4 119.4 . . ?
C6_4 C1_4 H1_4 119.4 . . ?
C1_4 C2_4 N1_4 120.0(2) . . ?
C1_4 C2_4 C3_4 120.02(19) . . ?
N1_4 C2_4 C3_4 119.93(18) . . ?
C4_4 C3_4 N2_4 120.87(19) . . ?
C4_4 C3_4 C2_4 119.48(19) . . ?
N2_4 C3_4 C2_4 119.65(18) . . ?
C3_4 N2_4 C30_4 118.68(17) . . ?
C3_4 N2_4 C19_4 116.85(18) . . ?
C30_4 N2_4 C19_4 119.34(18) . . ?
C7_4 N1_4 C2_4 118.54(19) . . ?
C7_4 N1_4 C18_4 119.10(19) . . ?
C2_4 N1_4 C18_4 117.16(18) . . ?
C20_4 C19_4 C24_4 119.2(2) . . ?
C20_4 C19_4 N2_4 120.65(18) . . ?
C24_4 C19_4 N2_4 120.1(2) . . ?
C26_4 C25_4 C30_4 119.7(3) . . ?
C26_4 C25_4 H25_4 120.1 . . ?
C30_4 C25_4 H25_4 120.1 . . ?
C29_4 C30_4 C25_4 118.6(2) . . ?
C29_4 C30_4 N2_4 119.3(2) . . ?
C25_4 C30_4 N2_4 122.0(2) . . ?
C8_4 C7_4 C12_4 119.5(2) . . ?
C8_4 C7_4 N1_4 121.6(2) . . ?
C12_4 C7_4 N1_4 118.9(2) . . ?
C23_4 C24_4 C19_4 119.6(2) . . ?
C23_4 C24_4 H24_4 120.2 . . ?
C19_4 C24_4 H24_4 120.2 . . ?
C17_4 C18_4 C13_4 119.6(3) . . ?
C17_4 C18_4 N1_4 120.0(2) . . ?
C13_4 C18_4 N1_4 120.4(3) . . ?
C19_4 C20_4 C21_4 120.1(2) . . ?
C19_4 C20_4 H20_4 120.0 . . ?
C21_4 C20_4 H20_4 120.0 . . ?
C7_4 C8_4 C9_4 119.8(2) . . ?
C7_4 C8_4 H8_4 120.1 . . ?
C9_4 C8_4 H8_4 120.1 . . ?
C14_4 C13_4 C18_4 118.9(4) . . ?
C14_4 C13_4 H13_4 120.5 . . ?
C18_4 C13_4 H13_4 120.5 . . ?
C18_4 C17_4 C16_4 121.2(3) . . ?
C18_4 C17_4 H17_4 119.4 . . ?
C16_4 C17_4 H17_4 119.4 . . ?
C10_4 C11_4 C12_4 121.0(2) . . ?
C10_4 C11_4 H11_4 119.5 . . ?
C12_4 C11_4 H11_4 119.5 . . ?
C11_4 C12_4 C7_4 119.6(3) . . ?
C11_4 C12_4 H12_4 120.2 . . ?
C7_4 C12_4 H12_4 120.2 . . ?
C15_4 C14_4 C13_4 120.8(4) . . ?
C15_4 C14_4 H14_4 119.6 . . ?
C13_4 C14_4 H14_4 119.6 . . ?
C27_4 C26_4 C25_4 121.3(3) . . ?
C27_4 C26_4 H26_4 119.3 . . ?
C25_4 C26_4 H26_4 119.3 . . ?
C22_4 C23_4 C24_4 121.2(2) . . ?
C22_4 C23_4 H23_4 119.4 . . ?
C24_4 C23_4 H23_4 119.4 . . ?
C9_4 C10_4 C11_4 119.5(3) . . ?
C9_4 C10_4 H10_4 120.2 . . ?
C11_4 C10_4 H10_4 120.2 . . ?
C22_4 C21_4 C20_4 120.5(3) . . ?
C22_4 C21_4 H21_4 119.8 . . ?
C20_4 C21_4 H21_4 119.8 . . ?
C10_4 C9_4 C8_4 120.4(3) . . ?
C10_4 C9_4 H9_4 119.8 . . ?
C8_4 C9_4 H9_4 119.8 . . ?
C28_4 C29_4 C30_4 120.2(3) . . ?
C28_4 C29_4 H29_4 119.9 . . ?
C30_4 C29_4 H29_4 119.9 . . ?
C23_4 C22_4 C21_4 119.4(2) . . ?
C23_4 C22_4 H22_4 120.3 . . ?
C21_4 C22_4 H22_4 120.3 . . ?
C16_4 C15_4 C14_4 120.2(3) . . ?
C16_4 C15_4 H15_4 119.9 . . ?
C14_4 C15_4 H15_4 119.9 . . ?
C26_4 C27_4 C28_4 119.0(3) . . ?
C26_4 C27_4 H27_4 120.5 . . ?
C28_4 C27_4 H27_4 120.5 . . ?
C29_4 C28_4 C27_4 121.1(3) . . ?
C29_4 C28_4 H28_4 119.5 . . ?
C27_4 C28_4 H28_4 119.5 . . ?
C15_4 C16_4 C17_4 119.4(4) . . ?
C15_4 C16_4 H16_4 120.3 . . ?
C17_4 C16_4 H16_4 120.3 . . ?
Cl1_11 C1_11 Cl3_11 110.25(15) . . ?
Cl1_11 C1_11 Cl2_11 109.19(15) . . ?
Cl3_11 C1_11 Cl2_11 110.80(17) . . ?
Cl1_11 C1_11 H1_11 108.9 . . ?
Cl3_11 C1_11 H1_11 108.9 . . ?
Cl2_11 C1_11 H1_11 108.9 . . ?
Cl2_12 C1_12 Cl1_12 111.21(18) . . ?
Cl2_12 C1_12 Cl3_12 110.22(15) . . ?
Cl1_12 C1_12 Cl3_12 109.01(16) . . ?
Cl2_12 C1_12 H1_12 108.8 . . ?
Cl1_12 C1_12 H1_12 108.8 . . ?
Cl3_12 C1_12 H1_12 108.8 . . ?
Cl3_13 C1_13 Cl2_13 110.60(19) . . ?
Cl3_13 C1_13 Cl1_13 107.65(18) . . ?
Cl2_13 C1_13 Cl1_13 110.3(2) . . ?
Cl3_13 C1_13 H1_13 109.4 . . ?
Cl2_13 C1_13 H1_13 109.4 . . ?
Cl1_13 C1_13 H1_13 109.4 . . ?
Cl1A_14 C1A_14 Cl2A_14 109.59(19) . . ?
Cl1A_14 C1A_14 Cl3A_14 110.40(18) . . ?
Cl2A_14 C1A_14 Cl3A_14 109.06(18) . . ?
Cl1A_14 C1A_14 H1A_14 109.3 . . ?
Cl2A_14 C1A_14 H1A_14 109.3 . . ?
Cl3A_14 C1A_14 H1A_14 109.3 . . ?
Cl1B_14 C1B_14 Cl3B_14 109.7(9) . . ?
Cl1B_14 C1B_14 Cl2B_14 110.0(9) . . ?
Cl3B_14 C1B_14 Cl2B_14 110.7(9) . . ?
Cl1B_14 C1B_14 H1B_14 108.8 . . ?
Cl3B_14 C1B_14 H1B_14 108.8 . . ?
Cl2B_14 C1B_14 H1B_14 108.8 . . ?

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_1 N4_1 C56_1 C55_1 -1.0(3) . . . . ?
C6_1 N4_1 C56_1 C56A_1 -179.52(18) . . . . ?
C5_1 N3_1 C55_1 C56_1 -3.8(3) . . . . ?
C5_1 N3_1 C55_1 C54A_1 175.25(18) . . . . ?
N4_1 C56_1 C55_1 N3_1 5.9(3) . . . . ?
C56A_1 C56_1 C55_1 N3_1 -175.59(19) . . . . ?
N4_1 C56_1 C55_1 C54A_1 -173.14(18) . . . . ?
C56A_1 C56_1 C55_1 C54A_1 5.3(3) . . . . ?
N3_1 C55_1 C54A_1 C54_1 -1.8(3) . . . . ?
C56_1 C55_1 C54A_1 C54_1 177.3(2) . . . . ?
N3_1 C55_1 C54A_1 C51A_1 178.89(19) . . . . ?
C56_1 C55_1 C54A_1 C51A_1 -2.0(3) . . . . ?
C56_1 N4_1 C6_1 C1_1 173.70(19) . . . . ?
C56_1 N4_1 C6_1 C5_1 -5.3(3) . . . . ?
C55_1 N3_1 C5_1 C4_1 -178.71(19) . . . . ?
C55_1 N3_1 C5_1 C6_1 -2.5(3) . . . . ?
C3_1 C4_1 C5_1 N3_1 171.54(19) . . . . ?
C3_1 C4_1 C5_1 C6_1 -4.8(3) . . . . ?
N4_1 C6_1 C5_1 N3_1 7.4(3) . . . . ?
C1_1 C6_1 C5_1 N3_1 -171.59(19) . . . . ?
N4_1 C6_1 C5_1 C4_1 -176.30(19) . . . . ?
C1_1 C6_1 C5_1 C4_1 4.7(3) . . . . ?
N4_1 C56_1 C56A_1 C60A_1 173.72(19) . . . . ?
C55_1 C56_1 C56A_1 C60A_1 -4.8(3) . . . . ?
N4_1 C56_1 C56A_1 C57_1 -5.8(3) . . . . ?
C55_1 C56_1 C56A_1 C57_1 175.7(2) . . . . ?
C52_1 N51_1 C51A_1 C54A_1 0.0(3) . . . . ?
C52_1 N51_1 C51A_1 C60A_1 -179.3(2) . . . . ?
C54_1 C54A_1 C51A_1 N51_1 -0.5(3) . . . . ?
C55_1 C54A_1 C51A_1 N51_1 178.79(19) . . . . ?
C54_1 C54A_1 C51A_1 C60A_1 178.8(2) . . . . ?
C55_1 C54A_1 C51A_1 C60A_1 -1.9(3) . . . . ?
C59_1 N60_1 C60A_1 C56A_1 -0.6(3) . . . . ?
C59_1 N60_1 C60A_1 C51A_1 179.5(2) . . . . ?
C57_1 C56A_1 C60A_1 N60_1 0.6(3) . . . . ?
C56_1 C56A_1 C60A_1 N60_1 -179.0(2) . . . . ?
C57_1 C56A_1 C60A_1 C51A_1 -179.6(2) . . . . ?
C56_1 C56A_1 C60A_1 C51A_1 0.9(3) . . . . ?
N51_1 C51A_1 C60A_1 N60_1 1.7(3) . . . . ?
C54A_1 C51A_1 C60A_1 N60_1 -177.7(2) . . . . ?
N51_1 C51A_1 C60A_1 C56A_1 -178.2(2) . . . . ?
C54A_1 C51A_1 C60A_1 C56A_1 2.5(3) . . . . ?
C51A_1 C54A_1 C54_1 C53_1 0.7(3) . . . . ?
C55_1 C54A_1 C54_1 C53_1 -178.6(2) . . . . ?
C60A_1 C56A_1 C57_1 C58_1 0.1(4) . . . . ?
C56_1 C56A_1 C57_1 C58_1 179.7(2) . . . . ?
C54A_1 C54_1 C53_1 C52_1 -0.4(4) . . . . ?
C51A_1 N51_1 C52_1 C53_1 0.3(4) . . . . ?
C54_1 C53_1 C52_1 N51_1 -0.2(4) . . . . ?
C60A_1 N60_1 C59_1 C58_1 0.0(4) . . . . ?
C56A_1 C57_1 C58_1 C59_1 -0.7(4) . . . . ?
N60_1 C59_1 C58_1 C57_1 0.7(5) . . . . ?
N4_1 C6_1 C1_1 C2_1 -179.7(2) . . . . ?
C5_1 C6_1 C1_1 C2_1 -0.6(3) . . . . ?
C6_1 C1_1 C2_1 N1_1 175.70(19) . . . . ?
C6_1 C1_1 C2_1 C3_1 -3.4(3) . . . . ?
C5_1 C4_1 C3_1 N2_1 -178.24(19) . . . . ?
C5_1 C4_1 C3_1 C2_1 0.8(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 3.4(3) . . . . ?
N1_1 C2_1 C3_1 C4_1 -175.74(19) . . . . ?
C1_1 C2_1 C3_1 N2_1 -177.62(19) . . . . ?
N1_1 C2_1 C3_1 N2_1 3.3(3) . . . . ?
C4_1 C3_1 N2_1 C30_1 -36.9(3) . . . . ?
C2_1 C3_1 N2_1 C30_1 144.1(2) . . . . ?
C4_1 C3_1 N2_1 C19_1 109.9(2) . . . . ?
C2_1 C3_1 N2_1 C19_1 -69.1(3) . . . . ?
C1_1 C2_1 N1_1 C18_1 -38.2(3) . . . . ?
C3_1 C2_1 N1_1 C18_1 140.9(2) . . . . ?
C1_1 C2_1 N1_1 C7_1 119.1(2) . . . . ?
C3_1 C2_1 N1_1 C7_1 -61.8(3) . . . . ?
C3_1 N2_1 C19_1 C20_1 -28.5(3) . . . . ?
C30_1 N2_1 C19_1 C20_1 118.0(2) . . . . ?
C3_1 N2_1 C19_1 C24_1 155.3(2) . . . . ?
C30_1 N2_1 C19_1 C24_1 -58.2(3) . . . . ?
C26_1 C25_1 C30_1 C29_1 0.2(3) . . . . ?
C26_1 C25_1 C30_1 N2_1 -179.0(2) . . . . ?
C3_1 N2_1 C30_1 C29_1 -73.5(2) . . . . ?
C19_1 N2_1 C30_1 C29_1 139.4(2) . . . . ?
C3_1 N2_1 C30_1 C25_1 105.6(2) . . . . ?
C19_1 N2_1 C30_1 C25_1 -41.5(3) . . . . ?
C18_1 N1_1 C7_1 C8_1 123.5(2) . . . . ?
C2_1 N1_1 C7_1 C8_1 -33.6(3) . . . . ?
C18_1 N1_1 C7_1 C12_1 -55.1(3) . . . . ?
C2_1 N1_1 C7_1 C12_1 147.8(2) . . . . ?
C20_1 C19_1 C24_1 C23_1 -1.1(4) . . . . ?
N2_1 C19_1 C24_1 C23_1 175.3(2) . . . . ?
C7_1 N1_1 C18_1 C13_1 -19.6(3) . . . . ?
C2_1 N1_1 C18_1 C13_1 137.5(2) . . . . ?
C7_1 N1_1 C18_1 C17_1 159.1(2) . . . . ?
C2_1 N1_1 C18_1 C17_1 -43.7(3) . . . . ?
C24_1 C19_1 C20_1 C21_1 1.3(4) . . . . ?
N2_1 C19_1 C20_1 C21_1 -174.9(3) . . . . ?
C12_1 C7_1 C8_1 C9_1 0.8(3) . . . . ?
N1_1 C7_1 C8_1 C9_1 -177.8(2) . . . . ?
C17_1 C18_1 C13_1 C14_1 -0.4(4) . . . . ?
N1_1 C18_1 C13_1 C14_1 178.3(2) . . . . ?
C13_1 C18_1 C17_1 C16_1 -1.2(4) . . . . ?
N1_1 C18_1 C17_1 C16_1 -179.9(2) . . . . ?
C10_1 C11_1 C12_1 C7_1 1.1(4) . . . . ?
C8_1 C7_1 C12_1 C11_1 -1.6(3) . . . . ?
N1_1 C7_1 C12_1 C11_1 177.0(2) . . . . ?
C18_1 C13_1 C14_1 C15_1 1.6(4) . . . . ?
C30_1 C25_1 C26_1 C27_1 -1.2(4) . . . . ?
C19_1 C24_1 C23_1 C22_1 -0.6(4) . . . . ?
C12_1 C11_1 C10_1 C9_1 0.2(4) . . . . ?
C19_1 C20_1 C21_1 C22_1 0.2(5) . . . . ?
C11_1 C10_1 C9_1 C8_1 -1.0(4) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.5(4) . . . . ?
C25_1 C30_1 C29_1 C28_1 0.8(3) . . . . ?
N2_1 C30_1 C29_1 C28_1 -180.0(2) . . . . ?
C24_1 C23_1 C22_1 C21_1 2.0(5) . . . . ?
C20_1 C21_1 C22_1 C23_1 -1.8(5) . . . . ?
C13_1 C14_1 C15_1 C16_1 -1.1(5) . . . . ?
C25_1 C26_1 C27_1 C28_1 1.1(4) . . . . ?
C26_1 C27_1 C28_1 C29_1 0.0(4) . . . . ?
C30_1 C29_1 C28_1 C27_1 -1.0(4) . . . . ?
C14_1 C15_1 C16_1 C17_1 -0.6(4) . . . . ?
C18_1 C17_1 C16_1 C15_1 1.7(4) . . . . ?
C6_2 N4_2 C56_2 C55_2 2.5(3) . . . . ?
C6_2 N4_2 C56_2 C56A_2 -176.4(2) . . . . ?
C5_2 N3_2 C55_2 C56_2 1.2(3) . . . . ?
C5_2 N3_2 C55_2 C54A_2 179.8(2) . . . . ?
N4_2 C56_2 C55_2 N3_2 -4.7(4) . . . . ?
C56A_2 C56_2 C55_2 N3_2 174.2(2) . . . . ?
N4_2 C56_2 C55_2 C54A_2 176.8(2) . . . . ?
C56A_2 C56_2 C55_2 C54A_2 -4.3(3) . . . . ?
N3_2 C55_2 C54A_2 C54_2 5.9(3) . . . . ?
C56_2 C55_2 C54A_2 C54_2 -175.5(2) . . . . ?
N3_2 C55_2 C54A_2 C51A_2 -173.4(2) . . . . ?
C56_2 C55_2 C54A_2 C51A_2 5.2(3) . . . . ?
C56_2 N4_2 C6_2 C1_2 179.9(2) . . . . ?
C56_2 N4_2 C6_2 C5_2 2.5(3) . . . . ?
C55_2 N3_2 C5_2 C4_2 -175.9(2) . . . . ?
C55_2 N3_2 C5_2 C6_2 3.9(3) . . . . ?
C3_2 C4_2 C5_2 N3_2 -179.3(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.9(4) . . . . ?
N4_2 C6_2 C5_2 N3_2 -6.0(3) . . . . ?
C1_2 C6_2 C5_2 N3_2 176.5(2) . . . . ?
N4_2 C6_2 C5_2 C4_2 173.7(2) . . . . ?
C1_2 C6_2 C5_2 C4_2 -3.7(3) . . . . ?
N4_2 C56_2 C56A_2 C57_2 0.1(4) . . . . ?
C55_2 C56_2 C56A_2 C57_2 -178.9(3) . . . . ?
N4_2 C56_2 C56A_2 C60A_2 179.4(2) . . . . ?
C55_2 C56_2 C56A_2 C60A_2 0.4(4) . . . . ?
C52_2 N51_2 C51A_2 C54A_2 1.5(4) . . . . ?
C52_2 N51_2 C51A_2 C60A_2 -178.7(2) . . . . ?
C54_2 C54A_2 C51A_2 N51_2 -1.6(3) . . . . ?
C55_2 C54A_2 C51A_2 N51_2 177.7(2) . . . . ?
C54_2 C54A_2 C51A_2 C60A_2 178.5(2) . . . . ?
C55_2 C54A_2 C51A_2 C60A_2 -2.2(3) . . . . ?
C59_2 N60_2 C60A_2 C56A_2 -1.5(4) . . . . ?
C59_2 N60_2 C60A_2 C51A_2 178.6(3) . . . . ?
C57_2 C56A_2 C60A_2 N60_2 2.0(4) . . . . ?
C56_2 C56A_2 C60A_2 N60_2 -177.4(2) . . . . ?
C57_2 C56A_2 C60A_2 C51A_2 -178.1(3) . . . . ?
C56_2 C56A_2 C60A_2 C51A_2 2.6(4) . . . . ?
N51_2 C51A_2 C60A_2 N60_2 -1.6(3) . . . . ?
C54A_2 C51A_2 C60A_2 N60_2 178.3(2) . . . . ?
N51_2 C51A_2 C60A_2 C56A_2 178.5(2) . . . . ?
C54A_2 C51A_2 C60A_2 C56A_2 -1.7(4) . . . . ?
C51A_2 C54A_2 C54_2 C53_2 0.5(4) . . . . ?
C55_2 C54A_2 C54_2 C53_2 -178.8(2) . . . . ?
C60A_2 C56A_2 C57_2 C58_2 -1.6(5) . . . . ?
C56_2 C56A_2 C57_2 C58_2 177.8(3) . . . . ?
C54A_2 C54_2 C53_2 C52_2 0.7(4) . . . . ?
C51A_2 N51_2 C52_2 C53_2 -0.2(4) . . . . ?
C54_2 C53_2 C52_2 N51_2 -0.9(5) . . . . ?
C60A_2 N60_2 C59_2 C58_2 0.6(6) . . . . ?
C56A_2 C57_2 C58_2 C59_2 0.7(6) . . . . ?
N60_2 C59_2 C58_2 C57_2 -0.3(7) . . . . ?
N4_2 C6_2 C1_2 C2_2 -173.6(2) . . . . ?
C5_2 C6_2 C1_2 C2_2 3.9(3) . . . . ?
C6_2 C1_2 C2_2 N1_2 177.8(2) . . . . ?
C6_2 C1_2 C2_2 C3_2 -1.1(4) . . . . ?
C5_2 C4_2 C3_2 N2_2 -175.0(2) . . . . ?
C5_2 C4_2 C3_2 C2_2 1.9(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.8(4) . . . . ?
N1_2 C2_2 C3_2 C4_2 179.3(2) . . . . ?
C1_2 C2_2 C3_2 N2_2 175.1(2) . . . . ?
N1_2 C2_2 C3_2 N2_2 -3.9(4) . . . . ?
C4_2 C3_2 N2_2 C19_2 35.3(3) . . . . ?
C2_2 C3_2 N2_2 C19_2 -141.6(3) . . . . ?
C4_2 C3_2 N2_2 C30_2 -126.6(3) . . . . ?
C2_2 C3_2 N2_2 C30_2 56.6(3) . . . . ?
C1_2 C2_2 N1_2 C18_2 -120.3(3) . . . . ?
C3_2 C2_2 N1_2 C18_2 58.6(3) . . . . ?
C1_2 C2_2 N1_2 C7_2 36.1(3) . . . . ?
C3_2 C2_2 N1_2 C7_2 -144.9(2) . . . . ?
C3_2 N2_2 C19_2 C20_2 55.2(3) . . . . ?
C30_2 N2_2 C19_2 C20_2 -142.5(2) . . . . ?
C3_2 N2_2 C19_2 C24_2 -123.8(4) . . . . ?
C30_2 N2_2 C19_2 C24_2 38.5(4) . . . . ?
C26_2 C25_2 C30_2 C29_2 0.9(4) . . . . ?
C26_2 C25_2 C30_2 N2_2 -178.1(3) . . . . ?
C3_2 N2_2 C30_2 C25_2 25.9(4) . . . . ?
C19_2 N2_2 C30_2 C25_2 -135.8(3) . . . . ?
C3_2 N2_2 C30_2 C29_2 -153.2(2) . . . . ?
C19_2 N2_2 C30_2 C29_2 45.1(3) . . . . ?
C2_2 N1_2 C7_2 C8_2 49.4(3) . . . . ?
C18_2 N1_2 C7_2 C8_2 -154.5(2) . . . . ?
C2_2 N1_2 C7_2 C12_2 -130.6(2) . . . . ?
C18_2 N1_2 C7_2 C12_2 25.5(3) . . . . ?
C20_2 C19_2 C24_2 C23_2 1.0(7) . . . . ?
N2_2 C19_2 C24_2 C23_2 180.0(4) . . . . ?
C2_2 N1_2 C18_2 C17_2 29.0(3) . . . . ?
C7_2 N1_2 C18_2 C17_2 -127.4(2) . . . . ?
C2_2 N1_2 C18_2 C13_2 -150.3(2) . . . . ?
C7_2 N1_2 C18_2 C13_2 53.4(3) . . . . ?
C24_2 C19_2 C20_2 C21_2 -0.9(5) . . . . ?
N2_2 C19_2 C20_2 C21_2 -179.9(2) . . . . ?
C12_2 C7_2 C8_2 C9_2 0.3(4) . . . . ?
N1_2 C7_2 C8_2 C9_2 -179.7(2) . . . . ?
C17_2 C18_2 C13_2 C14_2 1.5(4) . . . . ?
N1_2 C18_2 C13_2 C14_2 -179.2(2) . . . . ?
C13_2 C18_2 C17_2 C16_2 0.7(4) . . . . ?
N1_2 C18_2 C17_2 C16_2 -178.6(2) . . . . ?
C8_2 C7_2 C12_2 C11_2 0.8(4) . . . . ?
N1_2 C7_2 C12_2 C11_2 -179.2(2) . . . . ?
C10_2 C11_2 C12_2 C7_2 -1.0(4) . . . . ?
C18_2 C13_2 C14_2 C15_2 -3.0(5) . . . . ?
C30_2 C25_2 C26_2 C27_2 -2.5(5) . . . . ?
C19_2 C24_2 C23_2 C22_2 -0.5(9) . . . . ?
C12_2 C11_2 C10_2 C9_2 0.1(4) . . . . ?
C19_2 C20_2 C21_2 C22_2 0.3(5) . . . . ?
C11_2 C10_2 C9_2 C8_2 1.0(4) . . . . ?
C7_2 C8_2 C9_2 C10_2 -1.2(4) . . . . ?
C25_2 C30_2 C29_2 C28_2 1.1(4) . . . . ?
N2_2 C30_2 C29_2 C28_2 -179.8(2) . . . . ?
C20_2 C21_2 C22_2 C23_2 0.2(7) . . . . ?
C24_2 C23_2 C22_2 C21_2 -0.1(9) . . . . ?
C13_2 C14_2 C15_2 C16_2 2.2(5) . . . . ?
C25_2 C26_2 C27_2 C28_2 1.9(6) . . . . ?
C26_2 C27_2 C28_2 C29_2 0.2(6) . . . . ?
C30_2 C29_2 C28_2 C27_2 -1.7(5) . . . . ?
C14_2 C15_2 C16_2 C17_2 0.1(5) . . . . ?
C18_2 C17_2 C16_2 C15_2 -1.5(4) . . . . ?
C6_3 N4_3 C56_3 C55_3 3.0(3) . . . . ?
C6_3 N4_3 C56_3 C56A_3 -176.2(2) . . . . ?
C5_3 N3_3 C55_3 C56_3 -0.2(3) . . . . ?
C5_3 N3_3 C55_3 C54A_3 178.9(2) . . . . ?
N4_3 C56_3 C55_3 N3_3 -3.4(3) . . . . ?
C56A_3 C56_3 C55_3 N3_3 175.88(19) . . . . ?
N4_3 C56_3 C55_3 C54A_3 177.5(2) . . . . ?
C56A_3 C56_3 C55_3 C54A_3 -3.3(3) . . . . ?
N3_3 C55_3 C54A_3 C51A_3 -177.5(2) . . . . ?
C56_3 C55_3 C54A_3 C51A_3 1.6(3) . . . . ?
N3_3 C55_3 C54A_3 C54_3 2.9(3) . . . . ?
C56_3 C55_3 C54A_3 C54_3 -178.0(2) . . . . ?
C56_3 N4_3 C6_3 C1_3 177.2(2) . . . . ?
C56_3 N4_3 C6_3 C5_3 0.6(3) . . . . ?
C55_3 N3_3 C5_3 C4_3 -177.1(2) . . . . ?
C55_3 N3_3 C5_3 C6_3 3.8(3) . . . . ?
C3_3 C4_3 C5_3 N3_3 -179.6(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.5(4) . . . . ?
N4_3 C6_3 C5_3 N3_3 -4.2(4) . . . . ?
C1_3 C6_3 C5_3 N3_3 179.2(2) . . . . ?
N4_3 C6_3 C5_3 C4_3 176.8(2) . . . . ?
C1_3 C6_3 C5_3 C4_3 0.1(4) . . . . ?
N4_3 C56_3 C56A_3 C57_3 2.2(3) . . . . ?
C55_3 C56_3 C56A_3 C57_3 -177.1(2) . . . . ?
N4_3 C56_3 C56A_3 C60A_3 -178.19(19) . . . . ?
C55_3 C56_3 C56A_3 C60A_3 2.5(3) . . . . ?
C52_3 N51_3 C51A_3 C54A_3 -0.1(4) . . . . ?
C52_3 N51_3 C51A_3 C60A_3 -179.8(2) . . . . ?
C54_3 C54A_3 C51A_3 N51_3 0.7(3) . . . . ?
C55_3 C54A_3 C51A_3 N51_3 -178.9(2) . . . . ?
C54_3 C54A_3 C51A_3 C60A_3 -179.6(2) . . . . ?
C55_3 C54A_3 C51A_3 C60A_3 0.8(3) . . . . ?
C59_3 N60_3 C60A_3 C56A_3 0.7(3) . . . . ?
C59_3 N60_3 C60A_3 C51A_3 -179.7(2) . . . . ?
C57_3 C56A_3 C60A_3 N60_3 -0.9(3) . . . . ?
C56_3 C56A_3 C60A_3 N60_3 179.43(19) . . . . ?
C57_3 C56A_3 C60A_3 C51A_3 179.5(2) . . . . ?
C56_3 C56A_3 C60A_3 C51A_3 -0.1(3) . . . . ?
N51_3 C51A_3 C60A_3 N60_3 -1.4(3) . . . . ?
C54A_3 C51A_3 C60A_3 N60_3 178.9(2) . . . . ?
N51_3 C51A_3 C60A_3 C56A_3 178.2(2) . . . . ?
C54A_3 C51A_3 C60A_3 C56A_3 -1.5(3) . . . . ?
C51A_3 C54A_3 C54_3 C53_3 -0.8(4) . . . . ?
C55_3 C54A_3 C54_3 C53_3 178.8(2) . . . . ?
C60A_3 C56A_3 C57_3 C58_3 0.5(3) . . . . ?
C56_3 C56A_3 C57_3 C58_3 -179.8(2) . . . . ?
C54A_3 C54_3 C53_3 C52_3 0.4(4) . . . . ?
C51A_3 N51_3 C52_3 C53_3 -0.4(5) . . . . ?
C54_3 C53_3 C52_3 N51_3 0.3(5) . . . . ?
C60A_3 N60_3 C59_3 C58_3 -0.1(3) . . . . ?
C56A_3 C57_3 C58_3 C59_3 0.0(3) . . . . ?
N60_3 C59_3 C58_3 C57_3 -0.3(4) . . . . ?
N4_3 C6_3 C1_3 C2_3 -174.5(3) . . . . ?
C5_3 C6_3 C1_3 C2_3 2.2(4) . . . . ?
C6_3 C1_3 C2_3 N1_3 176.5(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 -4.0(4) . . . . ?
C5_3 C4_3 C3_3 N2_3 175.5(2) . . . . ?
C5_3 C4_3 C3_3 C2_3 -1.3(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 3.5(4) . . . . ?
N1_3 C2_3 C3_3 C4_3 -176.9(3) . . . . ?
C1_3 C2_3 C3_3 N2_3 -173.3(3) . . . . ?
N1_3 C2_3 C3_3 N2_3 6.2(4) . . . . ?
C4_3 C3_3 N2_3 C19_3 40.0(4) . . . . ?
C2_3 C3_3 N2_3 C19_3 -143.3(3) . . . . ?
C4_3 C3_3 N2_3 C30_3 -110.2(3) . . . . ?
C2_3 C3_3 N2_3 C30_3 66.6(3) . . . . ?
C1_3 C2_3 N1_3 C7_3 38.7(5) . . . . ?
C3_3 C2_3 N1_3 C7_3 -140.8(3) . . . . ?
C1_3 C2_3 N1_3 C18_3 -120.4(3) . . . . ?
C3_3 C2_3 N1_3 C18_3 60.1(4) . . . . ?
C3_3 N2_3 C19_3 C20_3 38.3(4) . . . . ?
C30_3 N2_3 C19_3 C20_3 -172.8(3) . . . . ?
C3_3 N2_3 C19_3 C24_3 -140.3(3) . . . . ?
C30_3 N2_3 C19_3 C24_3 8.7(4) . . . . ?
C26_3 C25_3 C30_3 C29_3 -2.5(4) . . . . ?
C26_3 C25_3 C30_3 N2_3 173.7(2) . . . . ?
C19_3 N2_3 C30_3 C25_3 -113.1(3) . . . . ?
C3_3 N2_3 C30_3 C25_3 37.9(3) . . . . ?
C19_3 N2_3 C30_3 C29_3 63.2(3) . . . . ?
C3_3 N2_3 C30_3 C29_3 -145.9(2) . . . . ?
C2_3 N1_3 C7_3 C8_3 51.8(4) . . . . ?
C18_3 N1_3 C7_3 C8_3 -149.4(3) . . . . ?
C2_3 N1_3 C7_3 C12_3 -131.2(4) . . . . ?
C18_3 N1_3 C7_3 C12_3 27.6(5) . . . . ?
C20_3 C19_3 C24_3 C23_3 3.4(4) . . . . ?
N2_3 C19_3 C24_3 C23_3 -177.9(3) . . . . ?
C7_3 N1_3 C18_3 C17_3 -131.9(4) . . . . ?
C2_3 N1_3 C18_3 C17_3 27.6(4) . . . . ?
C7_3 N1_3 C18_3 C13_3 49.8(4) . . . . ?
C2_3 N1_3 C18_3 C13_3 -150.7(3) . . . . ?
C24_3 C19_3 C20_3 C21_3 -1.7(5) . . . . ?
N2_3 C19_3 C20_3 C21_3 179.7(3) . . . . ?
C12_3 C7_3 C8_3 C9_3 0.9(5) . . . . ?
N1_3 C7_3 C8_3 C9_3 178.0(3) . . . . ?
C17_3 C18_3 C13_3 C14_3 2.8(5) . . . . ?
N1_3 C18_3 C13_3 C14_3 -178.7(3) . . . . ?
C13_3 C18_3 C17_3 C16_3 -0.9(6) . . . . ?
N1_3 C18_3 C17_3 C16_3 -179.3(4) . . . . ?
C10_3 C11_3 C12_3 C7_3 6.1(10) . . . . ?
C8_3 C7_3 C12_3 C11_3 -1.6(8) . . . . ?
N1_3 C7_3 C12_3 C11_3 -178.7(5) . . . . ?
C18_3 C13_3 C14_3 C15_3 -2.9(5) . . . . ?
C30_3 C25_3 C26_3 C27_3 -0.5(4) . . . . ?
C19_3 C24_3 C23_3 C22_3 -2.4(5) . . . . ?
C12_3 C11_3 C10_3 C9_3 -9.8(9) . . . . ?
C19_3 C20_3 C21_3 C22_3 -1.2(6) . . . . ?
C11_3 C10_3 C9_3 C8_3 8.9(7) . . . . ?
C7_3 C8_3 C9_3 C10_3 -4.6(5) . . . . ?
C25_3 C30_3 C29_3 C28_3 3.0(4) . . . . ?
N2_3 C30_3 C29_3 C28_3 -173.3(3) . . . . ?
C20_3 C21_3 C22_3 C23_3 2.4(6) . . . . ?
C24_3 C23_3 C22_3 C21_3 -0.6(5) . . . . ?
C13_3 C14_3 C15_3 C16_3 0.9(6) . . . . ?
C25_3 C26_3 C27_3 C28_3 3.0(5) . . . . ?
C30_3 C29_3 C28_3 C27_3 -0.5(5) . . . . ?
C26_3 C27_3 C28_3 C29_3 -2.5(5) . . . . ?
C14_3 C15_3 C16_3 C17_3 1.0(7) . . . . ?
C18_3 C17_3 C16_3 C15_3 -1.0(7) . . . . ?
C6_4 N4_4 C56_4 C55_4 -0.5(3) . . . . ?
C6_4 N4_4 C56_4 C56A_4 -178.83(18) . . . . ?
C5_4 N3_4 C55_4 C56_4 -1.4(3) . . . . ?
C5_4 N3_4 C55_4 C54A_4 176.82(18) . . . . ?
N4_4 C56_4 C55_4 N3_4 2.6(3) . . . . ?
C56A_4 C56_4 C55_4 N3_4 -179.07(18) . . . . ?
N4_4 C56_4 C55_4 C54A_4 -175.57(18) . . . . ?
C56A_4 C56_4 C55_4 C54A_4 2.7(3) . . . . ?
N3_4 C55_4 C54A_4 C54_4 0.9(3) . . . . ?
C56_4 C55_4 C54A_4 C54_4 179.1(2) . . . . ?
N3_4 C55_4 C54A_4 C51A_4 -177.1(2) . . . . ?
C56_4 C55_4 C54A_4 C51A_4 1.2(3) . . . . ?
C56_4 N4_4 C6_4 C1_4 178.94(19) . . . . ?
C56_4 N4_4 C6_4 C5_4 -2.5(3) . . . . ?
C55_4 N3_4 C5_4 C4_4 -179.37(19) . . . . ?
C55_4 N3_4 C5_4 C6_4 -1.6(3) . . . . ?
C3_4 C4_4 C5_4 N3_4 176.3(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 -1.5(3) . . . . ?
N4_4 C6_4 C5_4 N3_4 3.8(3) . . . . ?
C1_4 C6_4 C5_4 N3_4 -177.7(2) . . . . ?
N4_4 C6_4 C5_4 C4_4 -178.5(2) . . . . ?
C1_4 C6_4 C5_4 C4_4 0.1(3) . . . . ?
N4_4 C56_4 C56A_4 C57_4 -3.2(3) . . . . ?
C55_4 C56_4 C56A_4 C57_4 178.4(2) . . . . ?
N4_4 C56_4 C56A_4 C60A_4 174.87(18) . . . . ?
C55_4 C56_4 C56A_4 C60A_4 -3.5(3) . . . . ?
C52_4 N51_4 C51A_4 C54A_4 1.4(4) . . . . ?
C52_4 N51_4 C51A_4 C60A_4 -179.2(3) . . . . ?
C54_4 C54A_4 C51A_4 N51_4 -3.0(4) . . . . ?
C55_4 C54A_4 C51A_4 N51_4 175.1(2) . . . . ?
C54_4 C54A_4 C51A_4 C60A_4 177.7(2) . . . . ?
C55_4 C54A_4 C51A_4 C60A_4 -4.3(3) . . . . ?
C59_4 N60_4 C60A_4 C56A_4 0.7(3) . . . . ?
C59_4 N60_4 C60A_4 C51A_4 -178.6(2) . . . . ?
C57_4 C56A_4 C60A_4 N60_4 -0.7(3) . . . . ?
C56_4 C56A_4 C60A_4 N60_4 -178.84(19) . . . . ?
C57_4 C56A_4 C60A_4 C51A_4 178.6(2) . . . . ?
C56_4 C56A_4 C60A_4 C51A_4 0.4(3) . . . . ?
N51_4 C51A_4 C60A_4 N60_4 3.4(3) . . . . ?
C54A_4 C51A_4 C60A_4 N60_4 -177.2(2) . . . . ?
N51_4 C51A_4 C60A_4 C56A_4 -175.9(2) . . . . ?
C54A_4 C51A_4 C60A_4 C56A_4 3.5(3) . . . . ?
C51A_4 C54A_4 C54_4 C53_4 2.4(4) . . . . ?
C55_4 C54A_4 C54_4 C53_4 -175.6(2) . . . . ?
C60A_4 C56A_4 C57_4 C58_4 0.6(3) . . . . ?
C56_4 C56A_4 C57_4 C58_4 178.8(2) . . . . ?
C54A_4 C54_4 C53_4 C52_4 -0.5(4) . . . . ?
C51A_4 N51_4 C52_4 C53_4 0.7(5) . . . . ?
C54_4 C53_4 C52_4 N51_4 -1.1(5) . . . . ?
C60A_4 N60_4 C59_4 C58_4 -0.7(4) . . . . ?
C56A_4 C57_4 C58_4 C59_4 -0.6(4) . . . . ?
N60_4 C59_4 C58_4 C57_4 0.7(4) . . . . ?
N4_4 C6_4 C1_4 C2_4 179.4(2) . . . . ?
C5_4 C6_4 C1_4 C2_4 0.9(3) . . . . ?
C6_4 C1_4 C2_4 N1_4 178.8(2) . . . . ?
C6_4 C1_4 C2_4 C3_4 -0.4(3) . . . . ?
C5_4 C4_4 C3_4 N2_4 -177.7(2) . . . . ?
C5_4 C4_4 C3_4 C2_4 1.9(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 -1.0(3) . . . . ?
N1_4 C2_4 C3_4 C4_4 179.8(2) . . . . ?
C1_4 C2_4 C3_4 N2_4 178.7(2) . . . . ?
N1_4 C2_4 C3_4 N2_4 -0.5(3) . . . . ?
C4_4 C3_4 N2_4 C30_4 -36.7(3) . . . . ?
C2_4 C3_4 N2_4 C30_4 143.6(2) . . . . ?
C4_4 C3_4 N2_4 C19_4 117.8(2) . . . . ?
C2_4 C3_4 N2_4 C19_4 -61.9(3) . . . . ?
C1_4 C2_4 N1_4 C7_4 120.6(2) . . . . ?
C3_4 C2_4 N1_4 C7_4 -60.2(3) . . . . ?
C1_4 C2_4 N1_4 C18_4 -33.8(3) . . . . ?
C3_4 C2_4 N1_4 C18_4 145.4(2) . . . . ?
C3_4 N2_4 C19_4 C20_4 -31.3(3) . . . . ?
C30_4 N2_4 C19_4 C20_4 123.1(2) . . . . ?
C3_4 N2_4 C19_4 C24_4 149.4(2) . . . . ?
C30_4 N2_4 C19_4 C24_4 -56.2(3) . . . . ?
C26_4 C25_4 C30_4 C29_4 -0.6(4) . . . . ?
C26_4 C25_4 C30_4 N2_4 178.7(2) . . . . ?
C3_4 N2_4 C30_4 C29_4 -42.2(3) . . . . ?
C19_4 N2_4 C30_4 C29_4 163.93(19) . . . . ?
C3_4 N2_4 C30_4 C25_4 138.5(2) . . . . ?
C19_4 N2_4 C30_4 C25_4 -15.4(3) . . . . ?
C2_4 N1_4 C7_4 C8_4 -28.2(3) . . . . ?
C18_4 N1_4 C7_4 C8_4 125.6(3) . . . . ?
C2_4 N1_4 C7_4 C12_4 153.3(2) . . . . ?
C18_4 N1_4 C7_4 C12_4 -52.9(3) . . . . ?
C20_4 C19_4 C24_4 C23_4 -1.8(4) . . . . ?
N2_4 C19_4 C24_4 C23_4 177.5(2) . . . . ?
C7_4 N1_4 C18_4 C17_4 153.8(2) . . . . ?
C2_4 N1_4 C18_4 C17_4 -52.0(3) . . . . ?
C7_4 N1_4 C18_4 C13_4 -26.3(3) . . . . ?
C2_4 N1_4 C18_4 C13_4 127.9(3) . . . . ?
C24_4 C19_4 C20_4 C21_4 1.3(4) . . . . ?
N2_4 C19_4 C20_4 C21_4 -178.0(2) . . . . ?
C12_4 C7_4 C8_4 C9_4 0.0(5) . . . . ?
N1_4 C7_4 C8_4 C9_4 -178.5(3) . . . . ?
C17_4 C18_4 C13_4 C14_4 0.6(5) . . . . ?
N1_4 C18_4 C13_4 C14_4 -179.3(3) . . . . ?
C13_4 C18_4 C17_4 C16_4 -1.7(4) . . . . ?
N1_4 C18_4 C17_4 C16_4 178.2(2) . . . . ?
C10_4 C11_4 C12_4 C7_4 1.5(5) . . . . ?
C8_4 C7_4 C12_4 C11_4 -1.5(4) . . . . ?
N1_4 C7_4 C12_4 C11_4 177.1(2) . . . . ?
C18_4 C13_4 C14_4 C15_4 0.9(6) . . . . ?
C30_4 C25_4 C26_4 C27_4 2.4(4) . . . . ?
C19_4 C24_4 C23_4 C22_4 1.1(4) . . . . ?
C12_4 C11_4 C10_4 C9_4 0.0(5) . . . . ?
C19_4 C20_4 C21_4 C22_4 -0.2(4) . . . . ?
C11_4 C10_4 C9_4 C8_4 -1.5(6) . . . . ?
C7_4 C8_4 C9_4 C10_4 1.5(6) . . . . ?
C25_4 C30_4 C29_4 C28_4 -1.2(3) . . . . ?
N2_4 C30_4 C29_4 C28_4 179.4(2) . . . . ?
C24_4 C23_4 C22_4 C21_4 0.0(4) . . . . ?
C20_4 C21_4 C22_4 C23_4 -0.5(4) . . . . ?
C13_4 C14_4 C15_4 C16_4 -1.2(7) . . . . ?
C25_4 C26_4 C27_4 C28_4 -2.3(4) . . . . ?
C30_4 C29_4 C28_4 C27_4 1.4(4) . . . . ?
C26_4 C27_4 C28_4 C29_4 0.4(4) . . . . ?
C14_4 C15_4 C16_4 C17_4 0.1(5) . . . . ?
C18_4 C17_4 C16_4 C15_4 1.4(4) . . . . ?

_refine_diff_density_max         1.378
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.063


