# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_oDL2tTtPP
_database_code_depnum_ccdc_archive 'CCDC 1811191'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_audit_creation_date             2017-07-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        oDL2tTtPP
_chemical_formula_moiety         'C H2 Cl2, C64 H66 N4 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C69 H74 Cl2 N6 O4'
_chemical_formula_weight         1122.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   27.129(17)
_cell_length_b                   18.648(17)
_cell_length_c                   12.694(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.879(12)
_cell_angle_gamma                90
_cell_volume                     5872(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0960 before and 0.0679 after correction. The Ratio of minimum to maximum transmission is 0.7071. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1390
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5268
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.472
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2749
_reflns_number_total             5268
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.1151
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1921P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2942
_refine_ls_wR_factor_ref         0.3314
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.70(9) 0.30(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C12(H12), C13(H13), C16(H16), C17(H17), C19(H19), C24(H24), C25(H25),
 C26(H26), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.99195(13) 0.46790(18) 0.8918(3) 0.1088(11) Uani 1 1 d . . . . .
C1 C 1.0282(7) 0.4835(10) 1.0222(15) 0.072(5) Uani 0.5 1 d . . P A -1
H1A H 1.061421 0.506644 1.024128 0.087 Uiso 0.5 1 calc R . P A -1
H1B H 1.039248 0.436184 1.059888 0.087 Uiso 0.5 1 calc R . P A -1
O1 O 0.78646(16) 0.4318(2) 0.2724(3) 0.0302(10) Uani 1 1 d . . . . .
O2 O 0.68207(16) 0.3559(2) 0.1506(3) 0.0290(10) Uani 1 1 d . . . . .
N1 N 0.72430(19) 0.3399(2) 0.4303(4) 0.0230(11) Uani 1 1 d . . . . .
N2 N 0.82861(19) 0.2929(2) 0.5927(4) 0.0242(11) Uani 1 1 d . . . . .
H2 H 0.796879 0.273486 0.553125 0.029 Uiso 1 1 calc R . . . .
C2 C 0.7453(3) 0.4518(3) 0.1642(5) 0.0356(15) Uani 1 1 d . . . . .
H2A H 0.761682 0.477002 0.117560 0.043 Uiso 1 1 calc R . . . .
H2B H 0.719725 0.484949 0.176616 0.043 Uiso 1 1 calc R . . . .
C3 C 0.7159(3) 0.3867(4) 0.1008(5) 0.0376(16) Uani 1 1 d . . . . .
H3A H 0.693484 0.399877 0.019833 0.045 Uiso 1 1 calc R . . . .
H3B H 0.742390 0.350367 0.100345 0.045 Uiso 1 1 calc R . . . .
C4 C 0.6274(2) 0.3625(3) 0.1035(4) 0.0259(13) Uani 1 1 d . . . . .
C5 C 0.5998(2) 0.3383(3) 0.1689(4) 0.0244(13) Uani 1 1 d . . . . .
C6 C 0.6345(2) 0.3103(3) 0.2859(5) 0.0241(13) Uani 1 1 d . . . . .
C7 C 0.6743(2) 0.3570(3) 0.3533(4) 0.0239(13) Uani 1 1 d . . . . .
C8 C 0.7522(2) 0.4020(3) 0.4490(4) 0.0222(13) Uani 1 1 d . . . . .
C9 C 0.8083(2) 0.4085(3) 0.4994(4) 0.0238(13) Uani 1 1 d . . . . .
C10 C 0.8439(2) 0.3594(3) 0.5722(4) 0.0226(13) Uani 1 1 d . . . . .
C11 C 0.8688(2) 0.2607(3) 0.6823(4) 0.0244(13) Uani 1 1 d . . . . .
C12 C 0.9119(2) 0.3095(3) 0.7200(5) 0.0293(14) Uani 1 1 d . . . . .
H12 H 0.945401 0.302918 0.783998 0.035 Uiso 1 1 calc R . . . .
C13 C 0.8979(2) 0.3673(3) 0.6501(5) 0.0256(13) Uani 1 1 d . . . . .
H13 H 0.920634 0.406624 0.653089 0.031 Uiso 1 1 calc R . . . .
C14 C 0.8285(2) 0.4754(3) 0.4639(5) 0.0243(13) Uani 1 1 d . . . . .
C15 C 0.8129(2) 0.4860(3) 0.3464(5) 0.0293(14) Uani 1 1 d . . . . .
C16 C 0.8249(2) 0.5514(3) 0.3099(5) 0.0323(15) Uani 1 1 d . . . . .
H16 H 0.814337 0.559829 0.229934 0.039 Uiso 1 1 calc R . . . .
C17 C 0.8516(2) 0.6035(3) 0.3868(5) 0.0355(15) Uani 1 1 d . . . . .
H17 H 0.860078 0.647218 0.359381 0.043 Uiso 1 1 calc R . . . .
C18 C 0.8669(2) 0.5944(3) 0.5046(5) 0.0280(13) Uani 1 1 d . . . . .
C19 C 0.8555(2) 0.5292(3) 0.5408(5) 0.0282(13) Uani 1 1 d . . . . .
H19 H 0.866585 0.520856 0.620963 0.034 Uiso 1 1 calc R . . . .
C20 C 0.8929(3) 0.6550(3) 0.5885(5) 0.0360(15) Uani 1 1 d . . . . .
C21 C 0.9102(3) 0.6322(3) 0.7112(6) 0.0491(19) Uani 1 1 d . . . . .
H21A H 0.878832 0.614976 0.723603 0.074 Uiso 1 1 calc GR . . . .
H21B H 0.926323 0.673029 0.762029 0.074 Uiso 1 1 calc GR . . . .
H21C H 0.936804 0.593516 0.728318 0.074 Uiso 1 1 calc GR . . . .
C22 C 0.8513(3) 0.7156(3) 0.5636(7) 0.0496(19) Uani 1 1 d . . . . .
H22A H 0.840433 0.732119 0.484083 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.867410 0.755560 0.616640 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.819688 0.697818 0.574352 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.9415(3) 0.6850(3) 0.5719(6) 0.0460(18) Uani 1 1 d . . . . .
H23A H 0.969083 0.647711 0.589268 0.069 Uiso 1 1 calc GR . . . .
H23B H 0.956227 0.725822 0.623919 0.069 Uiso 1 1 calc GR . . . .
H23C H 0.930367 0.700891 0.492009 0.069 Uiso 1 1 calc GR . . . .
C24 C 0.7169(2) 0.4617(3) 0.3953(4) 0.0240(13) Uani 1 1 d . . . . .
H24 H 0.726481 0.511044 0.401645 0.029 Uiso 1 1 calc R . . . .
C25 C 0.6691(2) 0.4345(3) 0.3363(4) 0.0223(12) Uani 1 1 d . . . . .
H25 H 0.637312 0.460124 0.291189 0.027 Uiso 1 1 calc R . . . .
C26 C 0.5447(2) 0.3407(3) 0.1241(5) 0.0270(13) Uani 1 1 d . . . . .
H26 H 0.526633 0.324389 0.169881 0.032 Uiso 1 1 calc R . . . .
C27 C 0.5140(2) 0.3665(3) 0.0126(5) 0.0296(14) Uani 1 1 d . . . . .
C28 C 0.5428(3) 0.3898(3) -0.0487(5) 0.0334(15) Uani 1 1 d . . . . .
H28 H 0.523312 0.407659 -0.124391 0.040 Uiso 1 1 calc R . . . .
C29 C 0.5973(3) 0.3887(3) -0.0071(5) 0.0304(14) Uani 1 1 d . . . . .
H29 H 0.615044 0.405801 -0.053068 0.036 Uiso 1 1 calc R . . . .
C30 C 0.4535(3) 0.3684(4) -0.0325(6) 0.0432(17) Uani 1 1 d . . . . .
C31 C 0.4359(3) 0.4096(5) 0.0515(7) 0.068(2) Uani 1 1 d . . . . .
H31A H 0.449231 0.384716 0.125807 0.102 Uiso 1 1 calc GR . . . .
H31B H 0.396427 0.412039 0.019840 0.102 Uiso 1 1 calc GR . . . .
H31C H 0.450728 0.458267 0.062215 0.102 Uiso 1 1 calc GR . . . .
C32 C 0.4305(3) 0.2938(5) -0.0401(8) 0.073(3) Uani 1 1 d . . . . .
H32A H 0.437902 0.265881 -0.097442 0.109 Uiso 1 1 calc GR . . . .
H32B H 0.391432 0.296897 -0.063008 0.109 Uiso 1 1 calc GR . . . .
H32C H 0.447185 0.270292 0.035178 0.109 Uiso 1 1 calc GR . . . .
C33 C 0.4273(3) 0.4067(7) -0.1470(7) 0.093(4) Uani 1 1 d . . . . .
H33A H 0.439325 0.456733 -0.138087 0.140 Uiso 1 1 calc GR . . . .
H33B H 0.388018 0.405106 -0.173043 0.140 Uiso 1 1 calc GR . . . .
H33C H 0.437602 0.382986 -0.203961 0.140 Uiso 1 1 calc GR . . . .
N3 N 0.7916(3) 0.1421(3) 0.1609(5) 0.0583(18) Uani 1 1 d . . . . .
C34 C 0.7830(3) 0.1808(4) 0.2187(5) 0.0405(16) Uani 1 1 d . . . . .
C35 C 0.7719(3) 0.2294(4) 0.2932(6) 0.0477(18) Uani 1 1 d . . . . .
H35A H 0.734560 0.246278 0.255374 0.071 Uiso 1 1 calc GR . . . .
H35B H 0.796459 0.270440 0.310159 0.071 Uiso 1 1 calc GR . . . .
H35C H 0.776923 0.204905 0.365142 0.071 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.573(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
O1 C2 1.425(7) . ?
O1 C15 1.369(7) . ?
O2 C3 1.428(7) . ?
O2 C4 1.363(7) . ?
N1 C7 1.351(7) . ?
N1 C8 1.351(7) . ?
N2 H2 0.8800 . ?
N2 C10 1.366(7) . ?
N2 C11 1.356(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.496(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.397(8) . ?
C4 C29 1.396(8) . ?
C5 C6 1.495(8) . ?
C5 C26 1.368(8) . ?
C6 C7 1.381(8) . ?
C6 C11 1.398(8) 7_656 ?
C7 C25 1.458(7) . ?
C8 C9 1.397(8) . ?
C8 C24 1.448(7) . ?
C9 C10 1.380(8) . ?
C9 C14 1.504(7) . ?
C10 C13 1.404(8) . ?
C11 C12 1.404(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.349(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(8) . ?
C14 C19 1.384(8) . ?
C15 C16 1.389(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.360(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(8) . ?
C18 C19 1.378(8) . ?
C18 C20 1.516(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.495(9) . ?
C20 C22 1.536(9) . ?
C20 C23 1.524(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.308(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.405(8) . ?
C27 C28 1.376(8) . ?
C27 C30 1.505(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.354(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.537(11) . ?
C30 C32 1.512(11) . ?
C30 C33 1.514(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N3 C34 1.119(8) . ?
C34 C35 1.428(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
Cl1 C1 Cl1 123.8(11) . 5_767 ?
Cl1 C1 H1A 106.4 . . ?
Cl1 C1 H1A 106.4 5_767 . ?
Cl1 C1 H1B 106.4 . . ?
Cl1 C1 H1B 106.4 5_767 . ?
H1A C1 H1B 106.5 . . ?
C15 O1 C2 117.2(4) . . ?
C4 O2 C3 123.4(4) . . ?
C7 N1 C8 104.6(4) . . ?
C10 N2 H2 124.5 . . ?
C11 N2 H2 124.5 . . ?
C11 N2 C10 111.0(5) . . ?
O1 C2 H2A 109.6 . . ?
O1 C2 H2B 109.6 . . ?
O1 C2 C3 110.2(5) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
O2 C3 C2 112.8(5) . . ?
O2 C3 H3A 109.0 . . ?
O2 C3 H3B 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O2 C4 C5 117.4(5) . . ?
O2 C4 C29 124.2(5) . . ?
C29 C4 C5 118.4(6) . . ?
C4 C5 C6 115.4(5) . . ?
C26 C5 C4 120.0(5) . . ?
C26 C5 C6 124.6(5) . . ?
C7 C6 C5 114.5(5) . . ?
C7 C6 C11 123.0(5) . 7_656 ?
C11 C6 C5 122.0(5) 7_656 . ?
N1 C7 C6 127.0(5) . . ?
N1 C7 C25 110.4(5) . . ?
C6 C7 C25 122.0(5) . . ?
N1 C8 C9 125.8(5) . . ?
N1 C8 C24 111.1(5) . . ?
C9 C8 C24 122.6(5) . . ?
C8 C9 C14 113.4(5) . . ?
C10 C9 C8 125.8(5) . . ?
C10 C9 C14 120.7(5) . . ?
N2 C10 C9 123.2(5) . . ?
N2 C10 C13 105.7(5) . . ?
C9 C10 C13 130.5(5) . . ?
N2 C11 C6 122.4(5) . 7_656 ?
N2 C11 C12 106.0(5) . . ?
C6 C11 C12 131.1(5) 7_656 . ?
C11 C12 H12 125.7 . . ?
C13 C12 C11 108.6(5) . . ?
C13 C12 H12 125.7 . . ?
C10 C13 H13 125.8 . . ?
C12 C13 C10 108.4(5) . . ?
C12 C13 H13 125.8 . . ?
C15 C14 C9 116.7(5) . . ?
C19 C14 C9 122.8(5) . . ?
C19 C14 C15 119.9(5) . . ?
O1 C15 C14 118.6(5) . . ?
O1 C15 C16 123.3(5) . . ?
C14 C15 C16 118.1(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(5) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C20 121.0(5) . . ?
C19 C18 C17 117.2(5) . . ?
C19 C18 C20 121.8(5) . . ?
C14 C19 H19 119.0 . . ?
C18 C19 C14 122.0(5) . . ?
C18 C19 H19 119.0 . . ?
C18 C20 C22 108.0(5) . . ?
C18 C20 C23 111.1(5) . . ?
C21 C20 C18 112.4(5) . . ?
C21 C20 C22 108.6(6) . . ?
C21 C20 C23 108.9(6) . . ?
C23 C20 C22 107.7(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C24 H24 126.8 . . ?
C25 C24 C8 106.5(5) . . ?
C25 C24 H24 126.8 . . ?
C7 C25 H25 126.7 . . ?
C24 C25 C7 106.7(5) . . ?
C24 C25 H25 126.7 . . ?
C5 C26 H26 118.9 . . ?
C5 C26 C27 122.2(5) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C30 120.1(5) . . ?
C28 C27 C26 115.9(6) . . ?
C28 C27 C30 124.0(5) . . ?
C27 C28 H28 118.2 . . ?
C29 C28 C27 123.7(6) . . ?
C29 C28 H28 118.2 . . ?
C4 C29 H29 120.0 . . ?
C28 C29 C4 119.9(5) . . ?
C28 C29 H29 120.0 . . ?
C27 C30 C31 110.3(6) . . ?
C27 C30 C32 111.1(6) . . ?
C27 C30 C33 113.1(6) . . ?
C32 C30 C31 105.6(6) . . ?
C32 C30 C33 110.6(7) . . ?
C33 C30 C31 105.9(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 179.3(8) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
O1 C2 C3 O2 71.5(7) . . . . ?
O1 C15 C16 C17 -179.6(5) . . . . ?
O2 C4 C5 C6 2.1(7) . . . . ?
O2 C4 C5 C26 -177.2(4) . . . . ?
O2 C4 C29 C28 176.6(5) . . . . ?
N1 C7 C25 C24 5.2(6) . . . . ?
N1 C8 C9 C10 -23.4(8) . . . . ?
N1 C8 C9 C14 154.7(5) . . . . ?
N1 C8 C24 C25 -5.7(6) . . . . ?
N2 C10 C13 C12 -4.9(6) . . . . ?
N2 C11 C12 C13 -2.9(6) . . . . ?
C2 O1 C15 C14 144.1(5) . . . . ?
C2 O1 C15 C16 -35.7(8) . . . . ?
C3 O2 C4 C5 -171.4(5) . . . . ?
C3 O2 C4 C29 11.5(8) . . . . ?
C4 O2 C3 C2 105.0(6) . . . . ?
C4 C5 C6 C7 53.9(7) . . . . ?
C4 C5 C6 C11 -118.2(6) . . . 7_656 ?
C4 C5 C26 C27 0.4(8) . . . . ?
C5 C4 C29 C28 -0.5(8) . . . . ?
C5 C6 C7 N1 -145.3(5) . . . . ?
C5 C6 C7 C25 25.5(7) . . . . ?
C5 C26 C27 C28 -0.5(8) . . . . ?
C5 C26 C27 C30 -179.6(5) . . . . ?
C6 C5 C26 C27 -178.8(5) . . . . ?
C6 C7 C25 C24 -167.0(5) . . . . ?
C6 C11 C12 C13 169.9(6) 7_656 . . . ?
C7 N1 C8 C9 -163.3(5) . . . . ?
C7 N1 C8 C24 8.6(5) . . . . ?
C8 N1 C7 C6 163.3(5) . . . . ?
C8 N1 C7 C25 -8.4(5) . . . . ?
C8 C9 C10 N2 8.7(8) . . . . ?
C8 C9 C10 C13 -161.2(5) . . . . ?
C8 C9 C14 C15 -55.9(7) . . . . ?
C8 C9 C14 C19 116.0(6) . . . . ?
C8 C24 C25 C7 0.3(6) . . . . ?
C9 C8 C24 C25 166.6(5) . . . . ?
C9 C10 C13 C12 166.3(5) . . . . ?
C9 C14 C15 O1 -8.0(8) . . . . ?
C9 C14 C15 C16 171.8(5) . . . . ?
C9 C14 C19 C18 -170.4(5) . . . . ?
C10 N2 C11 C6 -173.8(5) . . . 7_656 ?
C10 N2 C11 C12 -0.3(6) . . . . ?
C10 C9 C14 C15 122.3(6) . . . . ?
C10 C9 C14 C19 -65.8(7) . . . . ?
C11 N2 C10 C9 -168.9(5) . . . . ?
C11 N2 C10 C13 3.2(6) . . . . ?
C11 C6 C7 N1 26.7(9) 7_656 . . . ?
C11 C6 C7 C25 -162.5(5) 7_656 . . . ?
C11 C12 C13 C10 4.9(6) . . . . ?
C14 C9 C10 N2 -169.3(5) . . . . ?
C14 C9 C10 C13 20.9(8) . . . . ?
C14 C15 C16 C17 0.6(9) . . . . ?
C15 O1 C2 C3 -172.6(5) . . . . ?
C15 C14 C19 C18 1.3(9) . . . . ?
C15 C16 C17 C18 -1.6(10) . . . . ?
C16 C17 C18 C19 2.3(9) . . . . ?
C16 C17 C18 C20 -175.4(6) . . . . ?
C17 C18 C19 C14 -2.2(9) . . . . ?
C17 C18 C20 C21 -175.2(6) . . . . ?
C17 C18 C20 C22 65.0(7) . . . . ?
C17 C18 C20 C23 -52.9(8) . . . . ?
C19 C14 C15 O1 179.8(5) . . . . ?
C19 C14 C15 C16 -0.4(9) . . . . ?
C19 C18 C20 C21 7.1(8) . . . . ?
C19 C18 C20 C22 -112.6(6) . . . . ?
C19 C18 C20 C23 129.4(6) . . . . ?
C20 C18 C19 C14 175.6(5) . . . . ?
C24 C8 C9 C10 165.6(5) . . . . ?
C24 C8 C9 C14 -16.4(7) . . . . ?
C26 C5 C6 C7 -126.9(6) . . . . ?
C26 C5 C6 C11 61.0(8) . . . 7_656 ?
C26 C27 C28 C29 0.1(9) . . . . ?
C26 C27 C30 C31 54.0(7) . . . . ?
C26 C27 C30 C32 -62.7(8) . . . . ?
C26 C27 C30 C33 172.3(7) . . . . ?
C27 C28 C29 C4 0.4(9) . . . . ?
C28 C27 C30 C31 -125.0(7) . . . . ?
C28 C27 C30 C32 118.3(7) . . . . ?
C28 C27 C30 C33 -6.7(10) . . . . ?
C29 C4 C5 C6 179.4(5) . . . . ?
C29 C4 C5 C26 0.1(8) . . . . ?
C30 C27 C28 C29 179.2(6) . . . . ?

_shelx_SHELXL_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.70(9)
2 0.30(9)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_DL6TtPP
_database_code_depnum_ccdc_archive 'CCDC 1868775'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        DL6TtPP
_chemical_formula_moiety         'C72 H84 N4 O4, C H Cl3'
_chemical_formula_sum            'C73 H85 Cl3 N4 O4'
_chemical_formula_weight         1188.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.965(3)
_cell_length_b                   27.529(4)
_cell_length_c                   15.694(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.929(4)
_cell_angle_gamma                90
_cell_volume                     6847.1(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20761
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      1.5
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.9574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61558
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.285
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn 724CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10779
_reflns_number_total             13450
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         13450
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0755P)²+8.2011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2015
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C53'-C54' = C54'-C55' = C55'-C56' = C56'-C57' = C57'-C58'
 1.54 with sigma of 0.01
 C53-C54 = C54-C55 = C55-C56 = C56-C57 = C57-C58
 1.54 with sigma of 0.01
 C39-C24 = C39'-C24' = C69-C62 = C69'-C62'
 1.5 with sigma of 0.01
 C69-C70 = C69-C71 = C69-C72 = C69'-C70' = C69'-C71' = C69'-C72'
 1.54 with sigma of 0.01
 C40-C39 = C41-C39 = C42-C39 = C40'-C39' = C41'-C39' = C42'-C39'
 1.54 with sigma of 0.01
 C5-C22 = C5'-C22' = C20-C60 = C20'-C60'
 1.5 with sigma of 0.01
 C27-C28 = C27'-C28' = C28-C29 = C28'-C29
 1.54 with sigma of 0.01
 O1-C27 = O1'-C27' = O3-C53 = O3-C53'
 1.45 with sigma of 0.01
 C5-C4 \\sim C5-C6 \\sim C5'-C4 \\sim C5'-C6 \\sim C20-C1 \\sim C20-C19 \\sim
C20'-C1 \\sim C20'-C19
 with sigma of 0.01
 C70-C71 \\sim C70-C72 \\sim C71-C72 \\sim C70'-C71' \\sim C70'-C72' \\sim
C71'-C72'
 with sigma of 0.01
 C40-C41 \\sim C40-C42 \\sim C41-C42 \\sim C40-C41' \\sim C40-C42' \\sim
C41-C42'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(C20') \\sim Ueq, Uanis(C60') \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C39') \\sim Ueq, Uanis(C41') \\sim Ueq, Uanis(C41) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq,
Uanis(O4) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(O1') \\sim Ueq, Uanis(C5') \\sim Ueq, Uanis(C20') \\sim Ueq,
Uanis(C27') \\sim Ueq, Uanis(C28') \\sim Ueq, Uanis(C39') \\sim Ueq,
Uanis(C40') \\sim Ueq, Uanis(C41') \\sim Ueq, Uanis(C42') \\sim Ueq,
Uanis(C21') \\sim Ueq, Uanis(C22') \\sim Ueq, Uanis(C23') \\sim Ueq,
Uanis(C24') \\sim Ueq, Uanis(C25') \\sim Ueq, Uanis(C26') \\sim Ueq,
Uanis(C53') \\sim Ueq, Uanis(C54') \\sim Ueq, Uanis(C55') \\sim Ueq,
Uanis(C56') \\sim Ueq, Uanis(C57') \\sim Ueq, Uanis(C58') \\sim Ueq, Uanis(O4')
\\sim Ueq, Uanis(C69') \\sim Ueq, Uanis(C70') \\sim Ueq, Uanis(C71') \\sim Ueq,
Uanis(C72') \\sim Ueq, Uanis(C59') \\sim Ueq, Uanis(C60') \\sim Ueq,
Uanis(C61') \\sim Ueq, Uanis(C62') \\sim Ueq, Uanis(C63') \\sim Ueq,
Uanis(C64') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H29C)=Sof(H29D)=Sof(O1')=Sof(C5')=Sof(C27')=Sof(H27C)=Sof(H27D)=Sof(C28')=
 Sof(H28C)=Sof(H28D)=Sof(C39')=Sof(C40')=Sof(H40D)=Sof(H40E)=Sof(H40F)=
 Sof(C41')=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42')=Sof(H42D)=Sof(H42E)=
 Sof(H42F)=Sof(C21')=Sof(C22')=Sof(C23')=Sof(H23')=Sof(C24')=Sof(C25')=
 Sof(H25')=Sof(C26')=Sof(H26')=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(O1)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C5)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 FVAR(1)
 Sof(C20')=Sof(C53')=Sof(H53C)=Sof(H53D)=Sof(C54')=Sof(H54C)=Sof(H54D)=
 Sof(C55')=Sof(H55C)=Sof(H55D)=Sof(C56')=Sof(H56C)=Sof(H56D)=Sof(C57')=
 Sof(H57C)=Sof(H57D)=Sof(C58')=Sof(H58C)=Sof(H58D)=Sof(O4')=Sof(C69')=Sof(C70')=
 Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C71')=Sof(H71D)=Sof(H71E)=Sof(H71F)=
 Sof(C72')=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C59')=Sof(C60')=Sof(C61')=
 Sof(H61')=Sof(C62')=Sof(C63')=Sof(H63')=Sof(C64')=Sof(H64')=1-FVAR(2)
 Sof(C20)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=
 Sof(H54A)=Sof(H54B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(C60)=Sof(C61)=Sof(H61)=Sof(C62)=
 Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(O4)=Sof(C69)=Sof(C70)=Sof(H70A)=
 Sof(H70B)=Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=
 Sof(H72B)=Sof(H72C)=FVAR(2)
5.a Riding coordinates:
 C29(H29A,H29B,H29C,H29D)
5.b Ternary CH refined with riding coordinates:
 C73(H73)
5.c Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C55(H55A,H55B), C53(H53A,
 H53B), C54(H54A,H54B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
 C27(H27A,H27B), C28(H28A,H28B), C27'(H27C,H27D), C28'(H28C,H28D), C53'(H53C,
 H53D), C54'(H54C,H54D), C55'(H55C,H55D), C56'(H56C,H56D), C57'(H57C,H57D),
 C58'(H58C,H58D)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C2(H2A), C3(H3A), C7(H7), C8(H8), C12(H12),
 C13(H13), C17(H17), C18(H18), C35(H35), C37(H37), C38(H38), C49(H49), C51(H51),
  C52(H52), C23(H23), C25(H25), C26(H26), C61(H61), C63(H63), C64(H64),
 C23'(H23'), C25'(H25'), C26'(H26'), C61'(H61'), C63'(H63'), C64'(H64')
5.e Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26), C59(C60,C61,C62,C63,C64), C21'(C22',C23',C24',C25',
 C26'), C59'(C60',C61',C62',C63',C64')
5.f Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C40'(H40D,H40E,H40F), C41'(H41D,H41E,H41F), C42'(H42D,
 H42E,H42F), C70'(H70D,H70E,H70F), C71'(H71D,H71E,H71F), C72'(H72D,H72E,H72F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.98212(17) 0.36648(11) 0.0653(2) 0.0524(8) Uani 1 1 d . . . . .
H1 H 0.9300 0.3753 0.0704 0.063 Uiso 1 1 calc R . . . .
N2 N 0.88760(14) 0.38661(9) 0.20707(16) 0.0364(6) Uani 1 1 d . . . . .
H2 H 0.8746 0.3866 0.1510 0.044 Uiso 1 1 calc R . . . .
N3 N 0.73942(14) 0.40285(9) 0.09273(14) 0.0354(6) Uani 1 1 d . . . . .
H3 H 0.7921 0.3955 0.0873 0.042 Uiso 1 1 calc R . . . .
N4 N 0.83380(16) 0.38468(11) -0.04732(17) 0.0471(7) Uani 1 1 d . . . . .
H4 H 0.8483 0.3869 0.0084 0.057 Uiso 1 1 calc R . . . .
O2 O 0.73354(13) 0.51577(9) -0.12956(13) 0.0436(5) Uani 1 1 d . . . . .
O3 O 0.64457(13) 0.30385(7) 0.23016(13) 0.0385(5) Uani 1 1 d D . . . .
C1 C 1.0092(2) 0.34739(12) -0.0077(2) 0.0543(10) Uani 1 1 d D . . . .
C2 C 1.0983(2) 0.33736(14) 0.0111(3) 0.0574(11) Uani 1 1 d . . . . .
H2A H 1.1333 0.3229 -0.0267 0.069 Uiso 1 1 calc R . . . .
C3 C 1.1228(2) 0.35241(13) 0.0922(3) 0.0577(11) Uani 1 1 d . . . . .
H3A H 1.1788 0.3518 0.1206 0.069 Uiso 1 1 calc R . . . .
C4 C 1.0486(2) 0.36971(12) 0.1288(2) 0.0527(10) Uani 1 1 d D . . . .
C6 C 0.96726(17) 0.38783(11) 0.2502(2) 0.0382(7) Uani 1 1 d D . . . .
C7 C 0.96106(19) 0.38929(11) 0.3411(2) 0.0410(7) Uani 1 1 d . . . . .
H7 H 1.0068 0.3920 0.3856 0.049 Uiso 1 1 calc R . . . .
C8 C 0.87829(18) 0.38612(11) 0.35146(19) 0.0357(6) Uani 1 1 d . . . . .
H8 H 0.8551 0.3846 0.4044 0.043 Uiso 1 1 calc R . . . .
C9 C 0.83189(17) 0.38546(10) 0.26643(18) 0.0303(6) Uani 1 1 d . . . . .
C10 C 0.74375(16) 0.38677(10) 0.24745(17) 0.0281(6) Uani 1 1 d . . . . .
C11 C 0.70214(17) 0.39875(11) 0.16640(17) 0.0309(6) Uani 1 1 d . . . . .
C12 C 0.61607(16) 0.41398(10) 0.14803(17) 0.0295(6) Uani 1 1 d . . . . .
H12 H 0.5749 0.4136 0.1870 0.035 Uiso 1 1 calc R . . . .
C13 C 0.60354(17) 0.42918(11) 0.06489(17) 0.0317(6) Uani 1 1 d . . . . .
H13 H 0.5534 0.4429 0.0361 0.038 Uiso 1 1 calc R . . . .
C14 C 0.68146(18) 0.42030(11) 0.02894(18) 0.0342(7) Uani 1 1 d . . . . .
C15 C 0.69391(18) 0.42436(12) -0.05741(18) 0.0361(7) Uani 1 1 d . . . . .
C16 C 0.7622(2) 0.40295(13) -0.09261(19) 0.0442(8) Uani 1 1 d . . . . .
C17 C 0.7633(2) 0.39244(14) -0.1823(2) 0.0551(10) Uani 1 1 d . . . . .
H17 H 0.7222 0.4021 -0.2280 0.066 Uiso 1 1 calc R . . . .
C18 C 0.8337(3) 0.36619(14) -0.1894(2) 0.0598(11) Uani 1 1 d . . . . .
H18 H 0.8501 0.3528 -0.2406 0.072 Uiso 1 1 calc R . . . .
C19 C 0.8787(2) 0.36229(13) -0.1055(2) 0.0525(10) Uani 1 1 d D . . . .
C29 C 0.96315(18) 0.52193(11) 0.11025(19) 0.0372(7) Uani 1 1 d D . . . .
H29A H 0.9966 0.5366 0.0704 0.045 Uiso 0.540(4) 1 d R . P A 1
H29B H 0.9702 0.4874 0.1068 0.045 Uiso 0.540(4) 1 d R . P A 1
H29C H 0.9977 0.5470 0.0904 0.045 Uiso 0.460(4) 1 d R . P A 2
H29D H 0.9764 0.4921 0.0831 0.045 Uiso 0.460(4) 1 d R . P A 2
C30 C 0.87048(17) 0.53437(11) 0.08282(19) 0.0341(6) Uani 1 1 d . . . . .
H30A H 0.8346 0.5157 0.1183 0.041 Uiso 1 1 calc R . . . .
H30B H 0.8612 0.5694 0.0928 0.041 Uiso 1 1 calc R . . . .
C31 C 0.84454(17) 0.52268(11) -0.01182(19) 0.0348(6) Uani 1 1 d . . . . .
H31A H 0.8794 0.5423 -0.0470 0.042 Uiso 1 1 calc R . . . .
H31B H 0.8566 0.4880 -0.0219 0.042 Uiso 1 1 calc R . . . .
C32 C 0.75200(19) 0.53248(12) -0.04150(19) 0.0382(7) Uani 1 1 d . . . . .
H32A H 0.7162 0.5150 -0.0043 0.046 Uiso 1 1 calc R . . . .
H32B H 0.7401 0.5677 -0.0381 0.046 Uiso 1 1 calc R . . . .
C33 C 0.65433(18) 0.49569(11) -0.15201(18) 0.0350(7) Uani 1 1 d . . . . .
C34 C 0.63141(18) 0.45110(11) -0.11847(17) 0.0351(7) Uani 1 1 d . . . . .
C35 C 0.55194(19) 0.43235(11) -0.14518(17) 0.0352(7) Uani 1 1 d . . . . .
H35 H 0.5363 0.4025 -0.1212 0.042 Uiso 1 1 calc R . . . .
C36 C 0.49384(19) 0.45535(11) -0.20573(17) 0.0342(6) Uani 1 1 d . . . . .
C37 C 0.51992(19) 0.49893(11) -0.24015(18) 0.0358(7) Uani 1 1 d . . . . .
H37 H 0.4829 0.5152 -0.2828 0.043 Uiso 1 1 calc R . . . .
C38 C 0.59886(19) 0.51907(11) -0.21353(18) 0.0358(7) Uani 1 1 d . . . . .
H38 H 0.6147 0.5489 -0.2376 0.043 Uiso 1 1 calc R . . . .
C43 C 0.4061(2) 0.43299(12) -0.22979(19) 0.0402(7) Uani 1 1 d . . . . .
C44 C 0.3565(3) 0.46002(17) -0.3053(3) 0.0756(14) Uani 1 1 d . . . . .
H44A H 0.3886 0.4595 -0.3547 0.113 Uiso 1 1 calc GR . . . .
H44B H 0.3473 0.4937 -0.2887 0.113 Uiso 1 1 calc GR . . . .
H44C H 0.3019 0.4440 -0.3207 0.113 Uiso 1 1 calc GR . . . .
C45 C 0.3572(2) 0.43657(16) -0.1522(2) 0.0590(10) Uani 1 1 d . . . . .
H45A H 0.3013 0.4219 -0.1662 0.089 Uiso 1 1 calc GR . . . .
H45B H 0.3509 0.4708 -0.1370 0.089 Uiso 1 1 calc GR . . . .
H45C H 0.3880 0.4193 -0.1035 0.089 Uiso 1 1 calc GR . . . .
C46 C 0.4130(2) 0.37962(13) -0.2546(2) 0.0493(8) Uani 1 1 d . . . . .
H46A H 0.4403 0.3613 -0.2054 0.074 Uiso 1 1 calc GR . . . .
H46B H 0.4466 0.3769 -0.3026 0.074 Uiso 1 1 calc GR . . . .
H46C H 0.3564 0.3665 -0.2717 0.074 Uiso 1 1 calc GR . . . .
C47 C 0.64504(16) 0.32945(10) 0.30624(17) 0.0292(6) Uani 1 1 d . . . . .
C48 C 0.69061(16) 0.37296(10) 0.31566(16) 0.0256(5) Uani 1 1 d . . . . .
C49 C 0.68741(16) 0.39977(10) 0.39065(16) 0.0266(5) Uani 1 1 d . . . . .
H49 H 0.7168 0.4298 0.3968 0.032 Uiso 1 1 calc R . . . .
C50 C 0.64283(16) 0.38430(10) 0.45716(17) 0.0287(6) Uani 1 1 d . . . . .
C51 C 0.59923(17) 0.34054(11) 0.44517(17) 0.0314(6) Uani 1 1 d . . . . .
H51 H 0.5687 0.3288 0.4893 0.038 Uiso 1 1 calc R . . . .
C52 C 0.59933(17) 0.31367(11) 0.37007(18) 0.0330(6) Uani 1 1 d . . . . .
H52 H 0.5678 0.2844 0.3628 0.040 Uiso 1 1 calc R . . . .
C65 C 0.64615(18) 0.41438(11) 0.53952(17) 0.0337(6) Uani 1 1 d . . . . .
C66 C 0.7377(2) 0.41621(12) 0.58254(19) 0.0396(7) Uani 1 1 d . . . . .
H66A H 0.7575 0.3832 0.5967 0.059 Uiso 1 1 calc GR . . . .
H66B H 0.7405 0.4356 0.6352 0.059 Uiso 1 1 calc GR . . . .
H66C H 0.7735 0.4310 0.5432 0.059 Uiso 1 1 calc GR . . . .
C67 C 0.5916(2) 0.39224(15) 0.6036(2) 0.0505(9) Uani 1 1 d . . . . .
H67A H 0.6121 0.3595 0.6195 0.076 Uiso 1 1 calc GR . . . .
H67B H 0.5328 0.3904 0.5772 0.076 Uiso 1 1 calc GR . . . .
H67C H 0.5950 0.4126 0.6551 0.076 Uiso 1 1 calc GR . . . .
C68 C 0.6158(3) 0.46651(13) 0.5185(2) 0.0547(9) Uani 1 1 d . . . . .
H68A H 0.6156 0.4850 0.5719 0.082 Uiso 1 1 calc GR . . . .
H68B H 0.5586 0.4656 0.4879 0.082 Uiso 1 1 calc GR . . . .
H68C H 0.6539 0.4822 0.4823 0.082 Uiso 1 1 calc GR . . . .
C73 C 0.4818(2) 0.31177(13) 0.0900(2) 0.0538(9) Uani 1 1 d . . . . .
H73 H 0.5347 0.3229 0.1253 0.065 Uiso 1 1 calc R . . . .
Cl1 Cl 0.44844(7) 0.25749(4) 0.13502(7) 0.0717(3) Uani 1 1 d . . . . .
Cl2 Cl 0.40530(7) 0.35716(5) 0.09202(8) 0.0763(3) Uani 1 1 d . . . . .
Cl3 Cl 0.50437(10) 0.30191(5) -0.01564(8) 0.0907(4) Uani 1 1 d . . . . .
O1 O 1.0814(3) 0.46887(18) 0.2228(3) 0.0471(13) Uani 0.540(4) 1 d D U P A 1
C21 C 1.1399(2) 0.43906(13) 0.2675(3) 0.0318(13) Uani 0.540(4) 1 d . U P A 1
C22 C 1.1203(3) 0.38996(14) 0.2593(3) 0.0231(14) Uani 0.540(4) 1 d DG U P A 1
C23 C 1.1738(4) 0.35554(10) 0.3016(4) 0.042(3) Uani 0.540(4) 1 d G U P A 1
H23 H 1.1604 0.3220 0.2960 0.050 Uiso 0.540(4) 1 calc R . P A 1
C24 C 1.2470(3) 0.37022(13) 0.3521(3) 0.0375(19) Uani 0.540(4) 1 d DG U P A 1
C25 C 1.2666(2) 0.41932(15) 0.3603(3) 0.0365(14) Uani 0.540(4) 1 d G U P A 1
H25 H 1.3166 0.4294 0.3948 0.044 Uiso 0.540(4) 1 calc R . P A 1
C26 C 1.2130(2) 0.45374(11) 0.3180(3) 0.0436(16) Uani 0.540(4) 1 d G U P A 1
H26 H 1.2264 0.4873 0.3236 0.052 Uiso 0.540(4) 1 calc R . P A 1
C5 C 1.0384(4) 0.3811(11) 0.2112(7) 0.043(4) Uani 0.540(4) 1 d D U P A 1
C20 C 0.9567(2) 0.33817(19) -0.0890(2) 0.0283(10) Uani 0.662(4) 1 d D U P B 1
C55 C 0.7355(7) 0.2780(4) 0.0872(5) 0.112(3) Uani 0.662(4) 1 d D U P B 1
H55A H 0.7663 0.3064 0.1138 0.135 Uiso 0.662(4) 1 calc R . P B 1
H55B H 0.6790 0.2901 0.0637 0.135 Uiso 0.662(4) 1 calc R . P B 1
C53 C 0.6900(6) 0.2583(3) 0.2422(6) 0.066(3) Uani 0.662(4) 1 d D U P B 1
H53A H 0.6522 0.2321 0.2579 0.079 Uiso 0.662(4) 1 calc R . P B 1
H53B H 0.7380 0.2614 0.2881 0.079 Uiso 0.662(4) 1 calc R . P B 1
C54 C 0.7211(6) 0.2475(3) 0.1570(5) 0.071(2) Uani 0.662(4) 1 d D U P B 1
H54A H 0.7756 0.2307 0.1726 0.085 Uiso 0.662(4) 1 calc R . P B 1
H54B H 0.6819 0.2222 0.1308 0.085 Uiso 0.662(4) 1 calc R . P B 1
C56 C 0.7774(3) 0.26624(17) 0.0126(3) 0.0415(12) Uani 0.662(4) 1 d D U P B 1
H56A H 0.8135 0.2944 0.0025 0.050 Uiso 0.662(4) 1 calc R . P B 1
H56B H 0.7329 0.2646 -0.0371 0.050 Uiso 0.662(4) 1 calc R . P B 1
C57 C 0.8317(3) 0.22104(17) 0.0086(4) 0.0374(11) Uani 0.662(4) 1 d D U P B 1
H57A H 0.7960 0.1929 -0.0115 0.045 Uiso 0.662(4) 1 calc R . P B 1
H57B H 0.8611 0.2134 0.0662 0.045 Uiso 0.662(4) 1 calc R . P B 1
C58 C 0.8969(6) 0.2315(4) -0.0549(7) 0.052(3) Uani 0.662(4) 1 d D U P B 1
H58A H 0.9358 0.2561 -0.0264 0.062 Uiso 0.662(4) 1 calc R . P B 1
H58B H 0.9303 0.2013 -0.0568 0.062 Uiso 0.662(4) 1 calc R . P B 1
C59 C 0.94447(17) 0.26414(10) -0.1852(2) 0.0349(11) Uani 0.662(4) 1 d . U P B 1
C60 C 0.9844(2) 0.30794(10) -0.16262(19) 0.0271(9) Uani 0.662(4) 1 d DG U P B 1
C61 C 1.0466(2) 0.32539(11) -0.2094(3) 0.0267(15) Uani 0.662(4) 1 d G U P B 1
H61 H 1.0739 0.3553 -0.1940 0.032 Uiso 0.662(4) 1 calc R . P B 1
C62 C 1.0689(2) 0.29903(14) -0.2788(3) 0.0308(15) Uani 0.662(4) 1 d DG U P B 1
C63 C 1.0289(2) 0.25523(14) -0.3014(2) 0.0460(15) Uani 0.662(4) 1 d G U P B 1
H63 H 1.0441 0.2372 -0.3489 0.055 Uiso 0.662(4) 1 calc R . P B 1
C64 C 0.96670(19) 0.23779(10) -0.2546(3) 0.0471(14) Uani 0.662(4) 1 d G U P B 1
H64 H 0.9394 0.2079 -0.2701 0.056 Uiso 0.662(4) 1 calc R . P B 1
O4 O 0.87846(18) 0.24724(11) -0.1434(2) 0.0438(10) Uani 0.662(4) 1 d . U P B 1
C27 C 1.0845(4) 0.5206(2) 0.2306(6) 0.0378(19) Uani 0.540(4) 1 d D U P A 1
H27A H 1.1256 0.5344 0.1947 0.045 Uiso 0.540(4) 1 calc R . P A 1
H27B H 1.1013 0.5302 0.2910 0.045 Uiso 0.540(4) 1 calc R . P A 1
C28 C 0.9959(4) 0.5385(3) 0.1999(4) 0.0410(18) Uani 0.540(4) 1 d D U P A 1
H28A H 0.9571 0.5268 0.2401 0.049 Uiso 0.540(4) 1 calc R . P A 1
H28B H 0.9957 0.5744 0.2015 0.049 Uiso 0.540(4) 1 calc R . P A 1
C39 C 1.3046(5) 0.3292(3) 0.3946(5) 0.056(3) Uani 0.540(4) 1 d D U P A 1
C40 C 1.3575(8) 0.3178(5) 0.3199(7) 0.107(7) Uani 0.540(4) 1 d D U P A 1
H40A H 1.3207 0.3184 0.2652 0.161 Uiso 0.540(4) 1 calc GR . P A 1
H40B H 1.3832 0.2856 0.3286 0.161 Uiso 0.540(4) 1 calc GR . P A 1
H40C H 1.4020 0.3423 0.3190 0.161 Uiso 0.540(4) 1 calc GR . P A 1
C41 C 1.3569(6) 0.3484(4) 0.4746(5) 0.083(3) Uani 0.540(4) 1 d D U P A 1
H41A H 1.3953 0.3737 0.4586 0.124 Uiso 0.540(4) 1 calc GR . P A 1
H41B H 1.3897 0.3218 0.5036 0.124 Uiso 0.540(4) 1 calc GR . P A 1
H41C H 1.3194 0.3622 0.5134 0.124 Uiso 0.540(4) 1 calc GR . P A 1
C42 C 1.2557(13) 0.2826(6) 0.4147(7) 0.059(6) Uani 0.540(4) 1 d D U P A 1
H42A H 1.2111 0.2911 0.4499 0.089 Uiso 0.540(4) 1 calc GR . P A 1
H42B H 1.2947 0.2595 0.4461 0.089 Uiso 0.540(4) 1 calc GR . P A 1
H42C H 1.2304 0.2677 0.3609 0.089 Uiso 0.540(4) 1 calc GR . P A 1
C69 C 1.1327(5) 0.3184(4) -0.3365(4) 0.033(2) Uani 0.662(4) 1 d D U P B 1
C70 C 1.1661(10) 0.3697(4) -0.3107(8) 0.056(3) Uani 0.662(4) 1 d D U P B 1
H70A H 1.1188 0.3926 -0.3144 0.085 Uiso 0.662(4) 1 calc GR . P B 1
H70B H 1.2062 0.3801 -0.3497 0.085 Uiso 0.662(4) 1 calc GR . P B 1
H70C H 1.1944 0.3689 -0.2517 0.085 Uiso 0.662(4) 1 calc GR . P B 1
C71 C 1.2098(9) 0.2842(6) -0.3322(10) 0.042(3) Uani 0.662(4) 1 d D U P B 1
H71A H 1.2368 0.2822 -0.2728 0.064 Uiso 0.662(4) 1 calc GR . P B 1
H71B H 1.2502 0.2970 -0.3688 0.064 Uiso 0.662(4) 1 calc GR . P B 1
H71C H 1.1912 0.2518 -0.3521 0.064 Uiso 0.662(4) 1 calc GR . P B 1
C72 C 1.0927(6) 0.3214(4) -0.4310(5) 0.067(3) Uani 0.662(4) 1 d D U P B 1
H72A H 1.0729 0.2892 -0.4506 0.101 Uiso 0.662(4) 1 calc GR . P B 1
H72B H 1.1349 0.3330 -0.4667 0.101 Uiso 0.662(4) 1 calc GR . P B 1
H72C H 1.0449 0.3440 -0.4356 0.101 Uiso 0.662(4) 1 calc GR . P B 1
O1' O 1.0859(3) 0.47891(16) 0.3193(3) 0.0378(12) Uani 0.460(4) 1 d D U P A 2
C5' C 1.0484(4) 0.3843(13) 0.2183(7) 0.046(5) Uani 0.460(4) 1 d D U P A 2
C20' C 0.9644(5) 0.3547(4) -0.0828(5) 0.051(3) Uani 0.338(4) 1 d D U P B 2
C27' C 1.0763(5) 0.4993(4) 0.2336(5) 0.035(2) Uani 0.460(4) 1 d D U P A 2
H27C H 1.0906 0.4744 0.1921 0.042 Uiso 0.460(4) 1 calc R . P A 2
H27D H 1.1155 0.5270 0.2313 0.042 Uiso 0.460(4) 1 calc R . P A 2
C28' C 0.9854(5) 0.5165(3) 0.2094(4) 0.0340(18) Uani 0.460(4) 1 d D U P A 2
H28C H 0.9776 0.5482 0.2372 0.041 Uiso 0.460(4) 1 calc R . P A 2
H28D H 0.9463 0.4929 0.2311 0.041 Uiso 0.460(4) 1 calc R . P A 2
C39' C 1.3126(6) 0.3217(3) 0.3982(6) 0.036(3) Uani 0.460(4) 1 d D U P A 2
C40' C 1.3649(7) 0.3073(5) 0.3251(6) 0.042(3) Uani 0.460(4) 1 d D U P A 2
H40D H 1.3269 0.2959 0.2754 0.062 Uiso 0.460(4) 1 calc GR . P A 2
H40E H 1.4045 0.2814 0.3450 0.062 Uiso 0.460(4) 1 calc GR . P A 2
H40F H 1.3964 0.3357 0.3085 0.062 Uiso 0.460(4) 1 calc GR . P A 2
C41' C 1.3781(5) 0.3289(4) 0.4773(4) 0.053(2) Uani 0.460(4) 1 d D U P A 2
H41D H 1.4194 0.3533 0.4646 0.079 Uiso 0.460(4) 1 calc GR . P A 2
H41E H 1.4071 0.2980 0.4920 0.079 Uiso 0.460(4) 1 calc GR . P A 2
H41F H 1.3497 0.3398 0.5259 0.079 Uiso 0.460(4) 1 calc GR . P A 2
C42' C 1.2668(14) 0.2759(7) 0.4204(8) 0.040(4) Uani 0.460(4) 1 d D U P A 2
H42D H 1.2351 0.2824 0.4689 0.060 Uiso 0.460(4) 1 calc GR . P A 2
H42E H 1.3080 0.2500 0.4360 0.060 Uiso 0.460(4) 1 calc GR . P A 2
H42F H 1.2278 0.2656 0.3707 0.060 Uiso 0.460(4) 1 calc GR . P A 2
C21' C 1.1399(2) 0.43944(14) 0.3341(3) 0.0340(15) Uani 0.460(4) 1 d . U P A 2
C22' C 1.1250(3) 0.39522(17) 0.2922(3) 0.031(2) Uani 0.460(4) 1 d DG U P A 2
C23' C 1.1791(4) 0.35626(14) 0.3127(4) 0.020(2) Uani 0.460(4) 1 d G U P A 2
H23' H 1.1688 0.3260 0.2841 0.024 Uiso 0.460(4) 1 calc R . P A 2
C24' C 1.2481(3) 0.36151(14) 0.3751(4) 0.0279(19) Uani 0.460(4) 1 d DG U P A 2
C25' C 1.2630(2) 0.40573(16) 0.4169(3) 0.0396(16) Uani 0.460(4) 1 d G U P A 2
H25' H 1.3101 0.4093 0.4596 0.048 Uiso 0.460(4) 1 calc R . P A 2
C26' C 1.2089(3) 0.44469(13) 0.3964(3) 0.0431(17) Uani 0.460(4) 1 d G U P A 2
H26' H 1.2191 0.4749 0.4250 0.052 Uiso 0.460(4) 1 calc R . P A 2
C53' C 0.6676(7) 0.2531(3) 0.2295(9) 0.025(3) Uani 0.338(4) 1 d D U P B 2
H53C H 0.6239 0.2355 0.1912 0.030 Uiso 0.338(4) 1 calc R . P B 2
H53D H 0.6670 0.2399 0.2881 0.030 Uiso 0.338(4) 1 calc R . P B 2
C54' C 0.7534(6) 0.2423(5) 0.2005(7) 0.050(3) Uani 0.338(4) 1 d D U P B 2
H54C H 0.7720 0.2088 0.2160 0.060 Uiso 0.338(4) 1 calc R . P B 2
H54D H 0.7967 0.2655 0.2258 0.060 Uiso 0.338(4) 1 calc R . P B 2
C55' C 0.7354(6) 0.2486(4) 0.1017(7) 0.050(3) Uani 0.338(4) 1 d D U P B 2
H55C H 0.6915 0.2255 0.0769 0.060 Uiso 0.338(4) 1 calc R . P B 2
H55D H 0.7165 0.2821 0.0867 0.060 Uiso 0.338(4) 1 calc R . P B 2
C56' C 0.8211(5) 0.2377(4) 0.0685(5) 0.040(2) Uani 0.338(4) 1 d D U P B 2
H56C H 0.8644 0.2610 0.0938 0.047 Uiso 0.338(4) 1 calc R . P B 2
H56D H 0.8400 0.2044 0.0854 0.047 Uiso 0.338(4) 1 calc R . P B 2
C57' C 0.8095(5) 0.2423(4) -0.0291(5) 0.034(2) Uani 0.338(4) 1 d D U P B 2
H57C H 0.8067 0.2770 -0.0459 0.041 Uiso 0.338(4) 1 calc R . P B 2
H57D H 0.7564 0.2263 -0.0534 0.041 Uiso 0.338(4) 1 calc R . P B 2
C58' C 0.8852(10) 0.2178(6) -0.0629(13) 0.046(5) Uani 0.338(4) 1 d D U P B 2
H58C H 0.9140 0.1939 -0.0222 0.055 Uiso 0.338(4) 1 calc R . P B 2
H58D H 0.8712 0.2030 -0.1204 0.055 Uiso 0.338(4) 1 calc R . P B 2
O4' O 0.9284(4) 0.2616(2) -0.0646(4) 0.0389(17) Uani 0.338(4) 1 d . U P B 2
C69' C 1.1213(10) 0.3122(7) -0.3314(8) 0.051(6) Uani 0.338(4) 1 d D U P B 2
C70' C 1.1508(17) 0.3655(7) -0.3236(12) 0.031(4) Uani 0.338(4) 1 d D U P B 2
H70D H 1.1015 0.3870 -0.3272 0.046 Uiso 0.338(4) 1 calc GR . P B 2
H70E H 1.1842 0.3732 -0.3703 0.046 Uiso 0.338(4) 1 calc GR . P B 2
H70F H 1.1854 0.3703 -0.2683 0.046 Uiso 0.338(4) 1 calc GR . P B 2
C71' C 1.2003(17) 0.2799(11) -0.328(2) 0.059(10) Uani 0.338(4) 1 d D U P B 2
H71D H 1.2351 0.2841 -0.2730 0.088 Uiso 0.338(4) 1 calc GR . P B 2
H71E H 1.2330 0.2892 -0.3748 0.088 Uiso 0.338(4) 1 calc GR . P B 2
H71F H 1.1832 0.2458 -0.3353 0.088 Uiso 0.338(4) 1 calc GR . P B 2
C72' C 1.0699(9) 0.3061(5) -0.4206(8) 0.032(3) Uani 0.338(4) 1 d D U P B 2
H72D H 1.0601 0.2714 -0.4324 0.047 Uiso 0.338(4) 1 calc GR . P B 2
H72E H 1.1014 0.3201 -0.4645 0.047 Uiso 0.338(4) 1 calc GR . P B 2
H72F H 1.0157 0.3228 -0.4214 0.047 Uiso 0.338(4) 1 calc GR . P B 2
C59' C 0.9726(4) 0.27096(18) -0.1335(4) 0.0303(19) Uani 0.338(4) 1 d . U P B 2
C60' C 1.0035(4) 0.31813(17) -0.1348(4) 0.0208(17) Uani 0.338(4) 1 d DG U P B 2
C61' C 1.0530(5) 0.33199(19) -0.1977(5) 0.035(3) Uani 0.338(4) 1 d G U P B 2
H61' H 1.0741 0.3642 -0.1986 0.042 Uiso 0.338(4) 1 calc R . P B 2
C62' C 1.0715(5) 0.2987(3) -0.2593(4) 0.044(4) Uani 0.338(4) 1 d DG U P B 2
C63' C 1.0406(4) 0.2515(2) -0.2580(4) 0.0251(19) Uani 0.338(4) 1 d G U P B 2
H63' H 1.0533 0.2288 -0.3001 0.030 Uiso 0.338(4) 1 calc R . P B 2
C64' C 0.9911(4) 0.23767(15) -0.1951(4) 0.0300(19) Uani 0.338(4) 1 d G U P B 2
H64' H 0.9700 0.2054 -0.1942 0.036 Uiso 0.338(4) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1 0.8800 . ?
N1 C1 1.376(5) . ?
N1 C4 1.368(5) . ?
N2 H2 0.8800 . ?
N2 C6 1.367(4) . ?
N2 C9 1.364(3) . ?
N3 H3 0.8800 . ?
N3 C11 1.367(3) . ?
N3 C14 1.366(3) . ?
N4 H4 0.8800 . ?
N4 C16 1.367(4) . ?
N4 C19 1.373(4) . ?
O2 C32 1.453(4) . ?
O2 C33 1.386(4) . ?
O3 C47 1.386(3) . ?
O3 C53 1.449(7) . ?
O3 C53' 1.445(8) . ?
C1 C2 1.444(5) . ?
C1 C20 1.462(5) . ?
C1 C20' 1.318(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.352(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.457(4) . ?
C4 C5 1.360(6) . ?
C4 C5' 1.462(6) . ?
C6 C7 1.442(5) . ?
C6 C5 1.366(6) . ?
C6 C5' 1.448(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.446(4) . ?
C9 C10 1.403(4) . ?
C10 C11 1.401(4) . ?
C10 C48 1.493(4) . ?
C11 C12 1.432(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.362(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.447(4) . ?
C14 C15 1.398(4) . ?
C15 C16 1.409(4) . ?
C15 C34 1.492(4) . ?
C16 C17 1.439(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.352(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.426(5) . ?
C19 C20 1.408(4) . ?
C19 C20' 1.388(6) . ?
C29 H29A 0.9601 . ?
C29 H29B 0.9598 . ?
C29 H29C 0.9601 . ?
C29 H29D 0.9600 . ?
C29 C30 1.529(4) . ?
C29 C28 1.511(6) . ?
C29 C28' 1.560(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.527(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.519(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.402(4) . ?
C33 C38 1.387(4) . ?
C34 C35 1.387(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(4) . ?
C36 C37 1.400(4) . ?
C36 C43 1.535(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(4) . ?
C38 H38 0.9500 . ?
C43 C44 1.536(4) . ?
C43 C45 1.527(5) . ?
C43 C46 1.527(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.400(4) . ?
C47 C52 1.379(4) . ?
C48 C49 1.395(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.399(4) . ?
C50 C51 1.392(4) . ?
C50 C65 1.531(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(4) . ?
C52 H52 0.9500 . ?
C65 C66 1.535(4) . ?
C65 C67 1.535(4) . ?
C65 C68 1.538(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C73 H73 1.0000 . ?
C73 Cl1 1.763(4) . ?
C73 Cl2 1.751(4) . ?
C73 Cl3 1.760(4) . ?
O1 C21 1.370(5) . ?
O1 C27 1.430(6) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 C5 1.449(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 C39 1.556(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C20 C60 1.532(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.421(7) . ?
C55 C56 1.454(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.511(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.522(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.552(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 O4 1.451(12) . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C59 O4 1.388(4) . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C62 C69 1.538(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.519(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C39 C40 1.557(8) . ?
C39 C41 1.517(8) . ?
C39 C42 1.554(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C69 C70 1.546(7) . ?
C69 C71 1.544(6) . ?
C69 C72 1.544(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O1' C27' 1.448(7) . ?
O1' C21' 1.389(5) . ?
C5' C22' 1.609(7) . ?
C20' C60' 1.479(8) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C27' C28' 1.530(8) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C39' C40' 1.551(8) . ?
C39' C41' 1.537(8) . ?
C39' C42' 1.519(8) . ?
C39' C24' 1.518(8) . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C21' C22' 1.3900 . ?
C21' C26' 1.3900 . ?
C22' C23' 1.3900 . ?
C23' H23' 0.9500 . ?
C23' C24' 1.3900 . ?
C24' C25' 1.3900 . ?
C25' H25' 0.9500 . ?
C25' C26' 1.3900 . ?
C26' H26' 0.9500 . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C53' C54' 1.523(9) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C54' C55' 1.553(9) . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
C55' C56' 1.550(8) . ?
C56' H56C 0.9900 . ?
C56' H56D 0.9900 . ?
C56' C57' 1.526(8) . ?
C57' H57C 0.9900 . ?
C57' H57D 0.9900 . ?
C57' C58' 1.534(9) . ?
C58' H58C 0.9900 . ?
C58' H58D 0.9900 . ?
C58' O4' 1.392(18) . ?
O4' C59' 1.385(8) . ?
C69' C70' 1.543(9) . ?
C69' C71' 1.540(9) . ?
C69' C72' 1.543(9) . ?
C69' C62' 1.506(9) . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 0.9800 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
C59' C60' 1.3900 . ?
C59' C64' 1.3900 . ?
C60' C61' 1.3900 . ?
C61' H61' 0.9500 . ?
C61' C62' 1.3900 . ?
C62' C63' 1.3900 . ?
C63' H63' 0.9500 . ?
C63' C64' 1.3900 . ?
C64' H64' 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
C1 N1 H1 125.2 . . ?
C4 N1 H1 125.2 . . ?
C4 N1 C1 109.7(3) . . ?
C6 N2 H2 126.1 . . ?
C9 N2 H2 126.1 . . ?
C9 N2 C6 107.9(2) . . ?
C11 N3 H3 125.6 . . ?
C14 N3 H3 125.6 . . ?
C14 N3 C11 108.9(2) . . ?
C16 N4 H4 126.6 . . ?
C16 N4 C19 106.9(3) . . ?
C19 N4 H4 126.6 . . ?
C33 O2 C32 116.2(2) . . ?
C47 O3 C53 112.2(4) . . ?
C47 O3 C53' 121.5(6) . . ?
N1 C1 C2 107.7(3) . . ?
N1 C1 C20 126.1(3) . . ?
C2 C1 C20 126.2(3) . . ?
C20' C1 N1 119.7(4) . . ?
C20' C1 C2 128.7(5) . . ?
C1 C2 H2A 126.3 . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 H2A 126.3 . . ?
C2 C3 H3A 125.8 . . ?
C2 C3 C4 108.3(3) . . ?
C4 C3 H3A 125.8 . . ?
N1 C4 C3 106.7(3) . . ?
N1 C4 C5' 128.8(5) . . ?
C3 C4 C5' 124.4(6) . . ?
C5 C4 N1 122.4(4) . . ?
C5 C4 C3 130.3(6) . . ?
N2 C6 C7 108.7(2) . . ?
N2 C6 C5' 130.1(4) . . ?
C7 C6 C5' 121.0(5) . . ?
C5 C6 N2 123.3(4) . . ?
C5 C6 C7 127.4(6) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 C6 107.6(3) . . ?
C8 C7 H7 126.2 . . ?
C7 C8 H8 126.6 . . ?
C7 C8 C9 106.8(3) . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C8 109.1(2) . . ?
N2 C9 C10 125.1(2) . . ?
C10 C9 C8 125.8(3) . . ?
C9 C10 C48 118.9(2) . . ?
C11 C10 C9 123.5(2) . . ?
C11 C10 C48 117.5(2) . . ?
N3 C11 C10 125.4(2) . . ?
N3 C11 C12 108.1(2) . . ?
C10 C11 C12 126.1(2) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 C11 108.0(2) . . ?
C13 C12 H12 126.0 . . ?
C12 C13 H13 126.6 . . ?
C12 C13 C14 106.7(2) . . ?
C14 C13 H13 126.6 . . ?
N3 C14 C13 108.2(2) . . ?
N3 C14 C15 125.2(2) . . ?
C15 C14 C13 126.4(2) . . ?
C14 C15 C16 123.6(2) . . ?
C14 C15 C34 120.0(2) . . ?
C16 C15 C34 116.3(2) . . ?
N4 C16 C15 126.0(3) . . ?
N4 C16 C17 109.1(3) . . ?
C15 C16 C17 124.6(3) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 C16 107.2(3) . . ?
C18 C17 H17 126.4 . . ?
C17 C18 H18 126.4 . . ?
C17 C18 C19 107.2(3) . . ?
C19 C18 H18 126.4 . . ?
N4 C19 C18 109.5(3) . . ?
N4 C19 C20 127.7(3) . . ?
N4 C19 C20' 118.4(5) . . ?
C20 C19 C18 122.8(3) . . ?
C20' C19 C18 128.3(4) . . ?
H29A C29 H29B 107.7 . . ?
H29C C29 H29D 107.8 . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.8 . . ?
C30 C29 H29C 108.8 . . ?
C30 C29 H29D 108.9 . . ?
C30 C29 C28' 113.5(3) . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.7 . . ?
C28 C29 C30 114.2(3) . . ?
C28' C29 H29C 108.8 . . ?
C28' C29 H29D 108.9 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 C29 111.5(2) . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C30 113.6(2) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
O2 C32 C31 108.3(2) . . ?
O2 C32 H32A 110.0 . . ?
O2 C32 H32B 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O2 C33 C34 121.7(2) . . ?
O2 C33 C38 118.6(3) . . ?
C38 C33 C34 119.6(3) . . ?
C33 C34 C15 119.3(3) . . ?
C35 C34 C15 121.8(3) . . ?
C35 C34 C33 118.9(3) . . ?
C34 C35 H35 118.5 . . ?
C34 C35 C36 123.0(3) . . ?
C36 C35 H35 118.5 . . ?
C35 C36 C37 116.6(3) . . ?
C35 C36 C43 119.8(3) . . ?
C37 C36 C43 123.6(2) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.7(3) . . ?
C38 C37 H37 119.1 . . ?
C33 C38 C37 120.1(3) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C36 C43 C44 111.5(3) . . ?
C45 C43 C36 108.5(3) . . ?
C45 C43 C44 108.6(3) . . ?
C45 C43 C46 108.9(3) . . ?
C46 C43 C36 110.9(3) . . ?
C46 C43 C44 108.4(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 C47 C48 118.3(2) . . ?
C52 C47 O3 121.2(3) . . ?
C52 C47 C48 120.4(2) . . ?
C47 C48 C10 118.4(2) . . ?
C49 C48 C10 123.5(2) . . ?
C49 C48 C47 118.0(2) . . ?
C48 C49 H49 118.6 . . ?
C48 C49 C50 122.8(3) . . ?
C50 C49 H49 118.6 . . ?
C49 C50 C65 119.8(2) . . ?
C51 C50 C49 117.0(2) . . ?
C51 C50 C65 123.2(2) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.5(3) . . ?
C52 C51 H51 119.2 . . ?
C47 C52 C51 120.2(3) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C50 C65 C66 108.9(2) . . ?
C50 C65 C67 112.0(3) . . ?
C50 C65 C68 110.2(2) . . ?
C66 C65 C67 108.1(2) . . ?
C66 C65 C68 108.8(3) . . ?
C67 C65 C68 108.8(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Cl1 C73 H73 108.3 . . ?
Cl2 C73 H73 108.3 . . ?
Cl2 C73 Cl1 110.6(2) . . ?
Cl2 C73 Cl3 110.5(2) . . ?
Cl3 C73 H73 108.3 . . ?
Cl3 C73 Cl1 110.7(2) . . ?
C21 O1 C27 122.6(5) . . ?
O1 C21 C22 113.8(3) . . ?
O1 C21 C26 126.2(3) . . ?
C22 C21 C26 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 C5 113.0(13) . . ?
C23 C22 C5 126.7(13) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C39 116.5(4) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C39 123.5(4) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C4 C5 C6 131.2(6) . . ?
C4 C5 C22 109.2(5) . . ?
C6 C5 C22 119.4(5) . . ?
C1 C20 C60 124.5(3) . . ?
C19 C20 C1 118.7(4) . . ?
C19 C20 C60 116.6(3) . . ?
H55A C55 H55B 105.9 . . ?
C54 C55 H55A 105.2 . . ?
C54 C55 H55B 105.2 . . ?
C54 C55 C56 128.6(7) . . ?
C56 C55 H55A 105.2 . . ?
C56 C55 H55B 105.2 . . ?
O3 C53 H53A 110.6 . . ?
O3 C53 H53B 110.6 . . ?
O3 C53 C54 105.6(6) . . ?
H53A C53 H53B 108.8 . . ?
C54 C53 H53A 110.6 . . ?
C54 C53 H53B 110.6 . . ?
C55 C54 C53 131.8(7) . . ?
C55 C54 H54A 104.3 . . ?
C55 C54 H54B 104.3 . . ?
C53 C54 H54A 104.3 . . ?
C53 C54 H54B 104.3 . . ?
H54A C54 H54B 105.6 . . ?
C55 C56 H56A 106.8 . . ?
C55 C56 H56B 106.8 . . ?
C55 C56 C57 122.3(5) . . ?
H56A C56 H56B 106.6 . . ?
C57 C56 H56A 106.8 . . ?
C57 C56 H56B 106.8 . . ?
C56 C57 H57A 110.2 . . ?
C56 C57 H57B 110.2 . . ?
C56 C57 C58 107.7(5) . . ?
H57A C57 H57B 108.5 . . ?
C58 C57 H57A 110.2 . . ?
C58 C57 H57B 110.2 . . ?
C57 C58 H58A 105.7 . . ?
C57 C58 H58B 105.7 . . ?
H58A C58 H58B 106.1 . . ?
O4 C58 C57 126.5(8) . . ?
O4 C58 H58A 105.7 . . ?
O4 C58 H58B 105.7 . . ?
C60 C59 C64 120.0 . . ?
O4 C59 C60 121.4(3) . . ?
O4 C59 C64 118.4(3) . . ?
C59 C60 C20 119.9(3) . . ?
C59 C60 C61 120.0 . . ?
C61 C60 C20 120.0(3) . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C69 122.0(4) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 C69 117.8(4) . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C59 O4 C58 118.4(4) . . ?
O1 C27 H27A 110.5 . . ?
O1 C27 H27B 110.5 . . ?
O1 C27 C28 105.9(5) . . ?
H27A C27 H27B 108.7 . . ?
C28 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
C29 C28 C27 113.7(5) . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C24 C39 C40 99.7(9) . . ?
C41 C39 C24 109.8(7) . . ?
C41 C39 C40 113.5(7) . . ?
C41 C39 C42 111.1(7) . . ?
C42 C39 C24 113.6(13) . . ?
C42 C39 C40 108.6(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C62 C69 C70 113.2(8) . . ?
C62 C69 C71 110.1(10) . . ?
C62 C69 C72 110.9(6) . . ?
C71 C69 C70 107.3(5) . . ?
C71 C69 C72 108.1(5) . . ?
C72 C69 C70 106.9(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C21' O1' C27' 116.8(5) . . ?
C4 C5' C22' 130.9(5) . . ?
C6 C5' C4 117.2(5) . . ?
C6 C5' C22' 111.8(4) . . ?
C1 C20' C19 131.6(7) . . ?
C1 C20' C60' 99.8(6) . . ?
C19 C20' C60' 115.5(6) . . ?
O1' C27' H27C 109.7 . . ?
O1' C27' H27D 109.7 . . ?
O1' C27' C28' 110.0(6) . . ?
H27C C27' H27D 108.2 . . ?
C28' C27' H27C 109.7 . . ?
C28' C27' H27D 109.7 . . ?
C29 C28' H28C 109.2 . . ?
C29 C28' H28D 109.2 . . ?
C27' C28' C29 111.9(6) . . ?
C27' C28' H28C 109.2 . . ?
C27' C28' H28D 109.2 . . ?
H28C C28' H28D 107.9 . . ?
C41' C39' C40' 104.8(8) . . ?
C42' C39' C40' 106.0(8) . . ?
C42' C39' C41' 102.8(9) . . ?
C24' C39' C40' 114.7(9) . . ?
C24' C39' C41' 118.5(7) . . ?
C24' C39' C42' 108.9(14) . . ?
C39' C40' H40D 109.5 . . ?
C39' C40' H40E 109.5 . . ?
C39' C40' H40F 109.5 . . ?
H40D C40' H40E 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C39' C41' H41D 109.5 . . ?
C39' C41' H41E 109.5 . . ?
C39' C41' H41F 109.5 . . ?
H41D C41' H41E 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C39' C42' H42D 109.5 . . ?
C39' C42' H42E 109.5 . . ?
C39' C42' H42F 109.5 . . ?
H42D C42' H42E 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
O1' C21' C22' 122.6(3) . . ?
O1' C21' C26' 117.3(3) . . ?
C22' C21' C26' 120.0 . . ?
C21' C22' C5' 125.2(12) . . ?
C23' C22' C5' 114.8(12) . . ?
C23' C22' C21' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' C22' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C23' C24' C39' 123.4(4) . . ?
C23' C24' C25' 120.0 . . ?
C25' C24' C39' 116.5(4) . . ?
C24' C25' H25' 120.0 . . ?
C24' C25' C26' 120.0 . . ?
C26' C25' H25' 120.0 . . ?
C21' C26' H26' 120.0 . . ?
C25' C26' C21' 120.0 . . ?
C25' C26' H26' 120.0 . . ?
O3 C53' H53C 108.4 . . ?
O3 C53' H53D 108.4 . . ?
O3 C53' C54' 115.5(9) . . ?
H53C C53' H53D 107.5 . . ?
C54' C53' H53C 108.4 . . ?
C54' C53' H53D 108.4 . . ?
C53' C54' H54C 111.3 . . ?
C53' C54' H54D 111.3 . . ?
C53' C54' C55' 102.2(9) . . ?
H54C C54' H54D 109.2 . . ?
C55' C54' H54C 111.3 . . ?
C55' C54' H54D 111.3 . . ?
C54' C55' H55C 110.9 . . ?
C54' C55' H55D 110.9 . . ?
H55C C55' H55D 108.9 . . ?
C56' C55' C54' 104.4(8) . . ?
C56' C55' H55C 110.9 . . ?
C56' C55' H55D 110.9 . . ?
C55' C56' H56C 110.0 . . ?
C55' C56' H56D 110.0 . . ?
H56C C56' H56D 108.4 . . ?
C57' C56' C55' 108.4(7) . . ?
C57' C56' H56C 110.0 . . ?
C57' C56' H56D 110.0 . . ?
C56' C57' H57C 110.2 . . ?
C56' C57' H57D 110.2 . . ?
C56' C57' C58' 107.7(11) . . ?
H57C C57' H57D 108.5 . . ?
C58' C57' H57C 110.2 . . ?
C58' C57' H57D 110.2 . . ?
C57' C58' H58C 113.3 . . ?
C57' C58' H58D 113.3 . . ?
H58C C58' H58D 110.6 . . ?
O4' C58' C57' 92.2(10) . . ?
O4' C58' H58C 113.3 . . ?
O4' C58' H58D 113.3 . . ?
C59' O4' C58' 118.5(9) . . ?
C70' C69' C72' 107.4(7) . . ?
C71' C69' C70' 107.8(8) . . ?
C71' C69' C72' 108.0(8) . . ?
C62' C69' C70' 111.0(14) . . ?
C62' C69' C71' 110(2) . . ?
C62' C69' C72' 112.6(11) . . ?
C69' C70' H70D 109.5 . . ?
C69' C70' H70E 109.5 . . ?
C69' C70' H70F 109.5 . . ?
H70D C70' H70E 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C69' C71' H71D 109.5 . . ?
C69' C71' H71E 109.5 . . ?
C69' C71' H71F 109.5 . . ?
H71D C71' H71E 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C69' C72' H72D 109.5 . . ?
C69' C72' H72E 109.5 . . ?
C69' C72' H72F 109.5 . . ?
H72D C72' H72E 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
O4' C59' C60' 113.6(4) . . ?
O4' C59' C64' 126.3(4) . . ?
C60' C59' C64' 120.0 . . ?
C59' C60' C20' 116.9(6) . . ?
C59' C60' C61' 120.0 . . ?
C61' C60' C20' 121.2(6) . . ?
C60' C61' H61' 120.0 . . ?
C62' C61' C60' 120.0 . . ?
C62' C61' H61' 120.0 . . ?
C61' C62' C69' 122.5(9) . . ?
C61' C62' C63' 120.0 . . ?
C63' C62' C69' 117.5(9) . . ?
C62' C63' H63' 120.0 . . ?
C64' C63' C62' 120.0 . . ?
C64' C63' H63' 120.0 . . ?
C59' C64' H64' 120.0 . . ?
C63' C64' C59' 120.0 . . ?
C63' C64' H64' 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.6(4) . . . . ?
N1 C1 C20 C19 19.4(6) . . . . ?
N1 C1 C20 C60 -167.3(3) . . . . ?
N1 C1 C20' C19 -28.3(14) . . . . ?
N1 C1 C20' C60' -165.7(4) . . . . ?
N1 C4 C5 C6 5(4) . . . . ?
N1 C4 C5 C22 -170.1(10) . . . . ?
N1 C4 C5' C6 12(3) . . . . ?
N1 C4 C5' C22' -171.3(19) . . . . ?
N2 C6 C7 C8 3.4(4) . . . . ?
N2 C6 C5 C4 -4(4) . . . . ?
N2 C6 C5 C22 171.1(14) . . . . ?
N2 C6 C5' C4 -11(4) . . . . ?
N2 C6 C5' C22' 171.9(8) . . . . ?
N2 C9 C10 C11 -12.7(5) . . . . ?
N2 C9 C10 C48 164.9(3) . . . . ?
N3 C11 C12 C13 -2.8(3) . . . . ?
N3 C14 C15 C16 11.9(6) . . . . ?
N3 C14 C15 C34 -170.3(3) . . . . ?
N4 C16 C17 C18 2.6(5) . . . . ?
N4 C19 C20 C1 -17.8(7) . . . . ?
N4 C19 C20 C60 168.4(4) . . . . ?
N4 C19 C20' C1 29.7(14) . . . . ?
N4 C19 C20' C60' 162.1(6) . . . . ?
O2 C33 C34 C15 -0.3(4) . . . . ?
O2 C33 C34 C35 -178.4(2) . . . . ?
O2 C33 C38 C37 177.5(3) . . . . ?
O3 C47 C48 C10 -6.5(4) . . . . ?
O3 C47 C48 C49 176.9(2) . . . . ?
O3 C47 C52 C51 -178.6(3) . . . . ?
O3 C53 C54 C55 22.1(15) . . . . ?
O3 C53' C54' C55' -76.3(12) . . . . ?
C1 N1 C4 C3 1.3(4) . . . . ?
C1 N1 C4 C5 -170.9(16) . . . . ?
C1 N1 C4 C5' -175.0(18) . . . . ?
C1 C2 C3 C4 3.4(4) . . . . ?
C1 C20 C60 C59 113.8(4) . . . . ?
C1 C20 C60 C61 -69.3(5) . . . . ?
C1 C20' C60' C59' 85.0(7) . . . . ?
C1 C20' C60' C61' -110.5(7) . . . . ?
C2 C1 C20 C19 -161.8(4) . . . . ?
C2 C1 C20 C60 11.5(7) . . . . ?
C2 C1 C20' C19 176.8(8) . . . . ?
C2 C1 C20' C60' 39.3(10) . . . . ?
C2 C3 C4 N1 -3.0(4) . . . . ?
C2 C3 C4 C5 168.4(17) . . . . ?
C2 C3 C4 C5' 173.6(17) . . . . ?
C3 C4 C5 C6 -164.9(19) . . . . ?
C3 C4 C5 C22 20(3) . . . . ?
C3 C4 C5' C6 -163.6(15) . . . . ?
C3 C4 C5' C22' 13(4) . . . . ?
C4 N1 C1 C2 0.7(4) . . . . ?
C4 N1 C1 C20 179.7(4) . . . . ?
C4 N1 C1 C20' -159.0(7) . . . . ?
C4 C5' C22' C21' 119(3) . . . . ?
C4 C5' C22' C23' -60(3) . . . . ?
C6 N2 C9 C8 0.2(3) . . . . ?
C6 N2 C9 C10 176.2(3) . . . . ?
C6 C7 C8 C9 -3.2(3) . . . . ?
C6 C5' C22' C21' -65(3) . . . . ?
C6 C5' C22' C23' 116.2(18) . . . . ?
C7 C6 C5 C4 165(2) . . . . ?
C7 C6 C5 C22 -20(3) . . . . ?
C7 C6 C5' C4 163.5(15) . . . . ?
C7 C6 C5' C22' -14(3) . . . . ?
C7 C8 C9 N2 2.0(3) . . . . ?
C7 C8 C9 C10 -174.0(3) . . . . ?
C8 C9 C10 C11 162.7(3) . . . . ?
C8 C9 C10 C48 -19.7(4) . . . . ?
C9 N2 C6 C7 -2.2(3) . . . . ?
C9 N2 C6 C5 168.8(16) . . . . ?
C9 N2 C6 C5' 172.9(19) . . . . ?
C9 C10 C11 N3 11.3(5) . . . . ?
C9 C10 C11 C12 -161.3(3) . . . . ?
C9 C10 C48 C47 -110.2(3) . . . . ?
C9 C10 C48 C49 66.2(4) . . . . ?
C10 C11 C12 C13 170.9(3) . . . . ?
C10 C48 C49 C50 -174.6(2) . . . . ?
C11 N3 C14 C13 1.8(4) . . . . ?
C11 N3 C14 C15 -172.8(3) . . . . ?
C11 C10 C48 C47 67.6(3) . . . . ?
C11 C10 C48 C49 -116.0(3) . . . . ?
C11 C12 C13 C14 3.8(3) . . . . ?
C12 C13 C14 N3 -3.5(4) . . . . ?
C12 C13 C14 C15 171.0(3) . . . . ?
C13 C14 C15 C16 -161.8(3) . . . . ?
C13 C14 C15 C34 16.0(5) . . . . ?
C14 N3 C11 C10 -173.2(3) . . . . ?
C14 N3 C11 C12 0.5(3) . . . . ?
C14 C15 C16 N4 -14.8(6) . . . . ?
C14 C15 C16 C17 158.5(4) . . . . ?
C14 C15 C34 C33 110.5(3) . . . . ?
C14 C15 C34 C35 -71.6(4) . . . . ?
C15 C16 C17 C18 -171.7(4) . . . . ?
C15 C34 C35 C36 -176.5(3) . . . . ?
C16 N4 C19 C18 -0.6(4) . . . . ?
C16 N4 C19 C20 -179.9(4) . . . . ?
C16 N4 C19 C20' 159.3(6) . . . . ?
C16 C15 C34 C33 -71.6(4) . . . . ?
C16 C15 C34 C35 106.4(4) . . . . ?
C16 C17 C18 C19 -2.9(5) . . . . ?
C17 C18 C19 N4 2.2(5) . . . . ?
C17 C18 C19 C20 -178.4(4) . . . . ?
C17 C18 C19 C20' -155.1(7) . . . . ?
C18 C19 C20 C1 163.0(4) . . . . ?
C18 C19 C20 C60 -10.9(6) . . . . ?
C18 C19 C20' C1 -174.6(8) . . . . ?
C18 C19 C20' C60' -42.2(12) . . . . ?
C19 N4 C16 C15 173.0(4) . . . . ?
C19 N4 C16 C17 -1.2(4) . . . . ?
C19 C20 C60 C59 -72.8(5) . . . . ?
C19 C20 C60 C61 104.1(4) . . . . ?
C19 C20' C60' C59' -61.0(9) . . . . ?
C19 C20' C60' C61' 103.5(8) . . . . ?
C29 C30 C31 C32 177.7(3) . . . . ?
C30 C29 C28 C27 172.9(5) . . . . ?
C30 C29 C28' C27' 174.5(6) . . . . ?
C30 C31 C32 O2 -174.7(2) . . . . ?
C32 O2 C33 C34 -68.5(3) . . . . ?
C32 O2 C33 C38 115.8(3) . . . . ?
C33 O2 C32 C31 144.4(3) . . . . ?
C33 C34 C35 C36 1.5(4) . . . . ?
C34 C15 C16 N4 167.3(3) . . . . ?
C34 C15 C16 C17 -19.4(5) . . . . ?
C34 C33 C38 C37 1.7(4) . . . . ?
C34 C35 C36 C37 0.8(4) . . . . ?
C34 C35 C36 C43 -178.1(3) . . . . ?
C35 C36 C37 C38 -1.8(4) . . . . ?
C35 C36 C43 C44 -172.6(3) . . . . ?
C35 C36 C43 C45 67.9(4) . . . . ?
C35 C36 C43 C46 -51.7(4) . . . . ?
C36 C37 C38 C33 0.6(4) . . . . ?
C37 C36 C43 C44 8.6(4) . . . . ?
C37 C36 C43 C45 -110.9(3) . . . . ?
C37 C36 C43 C46 129.5(3) . . . . ?
C38 C33 C34 C15 175.3(3) . . . . ?
C38 C33 C34 C35 -2.7(4) . . . . ?
C43 C36 C37 C38 177.0(3) . . . . ?
C47 O3 C53 C54 -152.8(6) . . . . ?
C47 O3 C53' C54' -106.6(10) . . . . ?
C47 C48 C49 C50 1.9(4) . . . . ?
C48 C10 C11 N3 -166.4(3) . . . . ?
C48 C10 C11 C12 21.1(4) . . . . ?
C48 C47 C52 C51 -1.0(4) . . . . ?
C48 C49 C50 C51 -1.2(4) . . . . ?
C48 C49 C50 C65 176.7(2) . . . . ?
C49 C50 C51 C52 -0.6(4) . . . . ?
C49 C50 C65 C66 -62.0(3) . . . . ?
C49 C50 C65 C67 178.5(3) . . . . ?
C49 C50 C65 C68 57.2(4) . . . . ?
C50 C51 C52 C47 1.7(4) . . . . ?
C51 C50 C65 C66 115.8(3) . . . . ?
C51 C50 C65 C67 -3.6(4) . . . . ?
C51 C50 C65 C68 -124.9(3) . . . . ?
C52 C47 C48 C10 175.9(2) . . . . ?
C52 C47 C48 C49 -0.7(4) . . . . ?
C65 C50 C51 C52 -178.5(3) . . . . ?
O1 C21 C22 C23 -179.6(4) . . . . ?
O1 C21 C22 C5 -5.1(6) . . . . ?
O1 C21 C26 C25 179.6(5) . . . . ?
O1 C27 C28 C29 -55.8(9) . . . . ?
C21 O1 C27 C28 -159.4(6) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C5 C4 98.7(18) . . . . ?
C21 C22 C5 C6 -77(2) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C39 -178.1(6) . . . . ?
C23 C22 C5 C4 -87(2) . . . . ?
C23 C22 C5 C6 97(2) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C39 C40 85.6(6) . . . . ?
C23 C24 C39 C41 -154.9(5) . . . . ?
C23 C24 C39 C42 -29.8(8) . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C25 C24 C39 C40 -92.4(6) . . . . ?
C25 C24 C39 C41 27.0(8) . . . . ?
C25 C24 C39 C42 152.2(5) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C26 C21 C22 C5 174.6(5) . . . . ?
C5 C6 C7 C8 -167.0(16) . . . . ?
C5 C22 C23 C24 -173.7(5) . . . . ?
C20 C1 C2 C3 178.4(4) . . . . ?
C20 C60 C61 C62 -176.9(3) . . . . ?
C55 C56 C57 C58 -153.9(9) . . . . ?
C53 O3 C47 C48 111.7(5) . . . . ?
C53 O3 C47 C52 -70.7(5) . . . . ?
C54 C55 C56 C57 -15.0(17) . . . . ?
C56 C55 C54 C53 169.8(9) . . . . ?
C56 C57 C58 O4 -55.1(9) . . . . ?
C57 C58 O4 C59 167.2(6) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C60 C59 O4 C58 -69.2(5) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C60 C61 C62 C69 175.6(5) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C61 C62 C69 C70 -1.8(7) . . . . ?
C61 C62 C69 C71 118.4(5) . . . . ?
C61 C62 C69 C72 -122.0(5) . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C63 C62 C69 C70 174.0(6) . . . . ?
C63 C62 C69 C71 -65.9(6) . . . . ?
C63 C62 C69 C72 53.7(7) . . . . ?
C64 C59 C60 C20 176.9(3) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C64 C59 O4 C58 114.9(5) . . . . ?
O4 C59 C60 C20 1.1(4) . . . . ?
O4 C59 C60 C61 -175.8(3) . . . . ?
O4 C59 C64 C63 175.9(3) . . . . ?
C27 O1 C21 C22 172.6(6) . . . . ?
C27 O1 C21 C26 -7.0(8) . . . . ?
C28 C29 C30 C31 172.6(4) . . . . ?
C39 C24 C25 C26 178.0(6) . . . . ?
C69 C62 C63 C64 -175.8(5) . . . . ?
O1' C27' C28' C29 -160.4(6) . . . . ?
O1' C21' C22' C5' 4.0(9) . . . . ?
O1' C21' C22' C23' -176.8(5) . . . . ?
O1' C21' C26' C25' 177.0(5) . . . . ?
C5' C6 C7 C8 -172.1(17) . . . . ?
C5' C22' C23' C24' 179.3(8) . . . . ?
C20' C1 C2 C3 154.7(7) . . . . ?
C20' C60' C61' C62' -164.0(6) . . . . ?
C27' O1' C21' C22' -63.5(6) . . . . ?
C27' O1' C21' C26' 119.7(6) . . . . ?
C28' C29 C30 C31 -160.8(4) . . . . ?
C39' C24' C25' C26' 177.1(6) . . . . ?
C40' C39' C24' C23' 64.6(9) . . . . ?
C40' C39' C24' C25' -112.4(7) . . . . ?
C41' C39' C24' C23' -170.7(6) . . . . ?
C41' C39' C24' C25' 12.3(10) . . . . ?
C42' C39' C24' C23' -53.9(8) . . . . ?
C42' C39' C24' C25' 129.1(6) . . . . ?
C21' O1' C27' C28' 144.2(7) . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
C22' C21' C26' C25' 0.0 . . . . ?
C22' C23' C24' C39' -176.9(7) . . . . ?
C22' C23' C24' C25' 0.0 . . . . ?
C23' C24' C25' C26' 0.0 . . . . ?
C24' C25' C26' C21' 0.0 . . . . ?
C26' C21' C22' C5' -179.2(8) . . . . ?
C26' C21' C22' C23' 0.0 . . . . ?
C53' O3 C47 C48 126.9(5) . . . . ?
C53' O3 C47 C52 -55.6(6) . . . . ?
C53' C54' C55' C56' -179.8(8) . . . . ?
C54' C55' C56' C57' 179.2(8) . . . . ?
C55' C56' C57' C58' -164.0(10) . . . . ?
C56' C57' C58' O4' -94.8(12) . . . . ?
C57' C58' O4' C59' -139.3(8) . . . . ?
C58' O4' C59' C60' 171.6(10) . . . . ?
C58' O4' C59' C64' -12.1(12) . . . . ?
O4' C59' C60' C20' -18.8(7) . . . . ?
O4' C59' C60' C61' 176.5(6) . . . . ?
O4' C59' C64' C63' -176.1(7) . . . . ?
C69' C62' C63' C64' -177.2(10) . . . . ?
C70' C69' C62' C61' 2.8(14) . . . . ?
C70' C69' C62' C63' 179.9(10) . . . . ?
C71' C69' C62' C61' 121.9(10) . . . . ?
C71' C69' C62' C63' -61.0(12) . . . . ?
C72' C69' C62' C61' -117.7(11) . . . . ?
C72' C69' C62' C63' 59.4(15) . . . . ?
C59' C60' C61' C62' 0.0 . . . . ?
C60' C59' C64' C63' 0.0 . . . . ?
C60' C61' C62' C69' 177.0(11) . . . . ?
C60' C61' C62' C63' 0.0 . . . . ?
C61' C62' C63' C64' 0.0 . . . . ?
C62' C63' C64' C59' 0.0 . . . . ?
C64' C59' C60' C20' 164.7(5) . . . . ?
C64' C59' C60' C61' 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#==============================================================================
# Start Validation Reply Form
#=============================================================================
_vrf_PLAT230_DL6TtPP             
;
PROBLEM: Hirshfeld Test Diff for   C2       --C3        .        7.7 s.u.
RESPONSE: C2 and C3 are carbon atoms from pyrole, which is also confirmed by 
spectroscopy such as NMR and MS. So we believe the assignment is correct.
;
_vrf_PLAT416_DL6TtPP             
;
PROBLEM: Short Intra D-H..H-D       H1       ..H2               1.66 Ang.
RESPONSE: There should be only two hydrogens in the opposite nitrogens of 
porphyrin ring. H1, H2, H3, and H4 are disordered hydrogens, which result in 
a close distance between adjacent hydrogens. 
;
_vrf_PLAT601_DL6TtPP             
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        181 Ang**3
RESPONSE: The void is generated by the packing of large porphyrin molecue.
;
#==============================================================================
# End Validation Reply Form
#==============================================================================


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_oDL4tTtPP
_database_code_depnum_ccdc_archive 'CCDC 1811193'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        oDL4tTtPP
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H76 N4 O4'
_chemical_formula_sum            'C68 H76 N4 O4'
_chemical_formula_weight         1013.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.6170(15)
_cell_length_b                   14.7467(11)
_cell_length_c                   16.7737(16)
_cell_angle_alpha                103.061(7)
_cell_angle_beta                 96.845(8)
_cell_angle_gamma                96.377(7)
_cell_volume                     3461.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2612
_cell_measurement_theta_min      3.0450
_cell_measurement_theta_max      70.0190

_exptl_crystal_description       Bloc
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.466
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22286
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.735
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_full        67.249
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12354
_reflns_number_gt                4086
_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 969 318 ' '
2 0.123 0.016 0.305 10 1 ' '
3 0.325 0.010 0.563 15 1 ' '
4 0.430 0.292 0.726 7 0 ' '
5 0.569 0.708 0.274 7 0 ' '
6 0.674 -0.011 0.436 15 3 ' '
7 0.876 0.984 0.695 10 1 ' '
_platon_squeeze_details          
;
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1909P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12354
_refine_ls_number_parameters     685
_refine_ls_number_restraints     2118
_refine_ls_R_factor_all          0.1952
_refine_ls_R_factor_gt           0.1260
_refine_ls_wR_factor_ref         0.3780
_refine_ls_wR_factor_gt          0.3181
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.854
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4618(3) 1.0446(3) 0.8946(3) 0.0684(11) Uani 1 1 d . U . . .
H1A H 0.475899 1.026305 0.939115 0.082 Uiso 1 1 calc R U . . .
N2 N 0.5443(3) 0.8862(3) 0.9321(3) 0.0680(10) Uani 1 1 d . U . . .
N3 N 0.0371(3) 0.5104(3) -0.1159(3) 0.0675(11) Uani 1 1 d . U . . .
H3A H 0.022407 0.506730 -0.068419 0.081 Uiso 1 1 calc R U . . .
N4 N 0.0406(3) 0.6372(3) 0.0448(3) 0.0649(10) Uani 1 1 d . U . . .
H4A H 0.031514 0.576837 0.028359 0.078 Uiso 1 1 calc R U . . .
O1 O 0.7830(3) 0.8034(3) 1.0130(3) 0.0933(12) Uani 1 1 d . U . . .
O2 O 0.7009(3) 0.9390(3) 0.7790(3) 0.0863(11) Uani 1 1 d . U . . .
O3 O 0.1750(3) 0.7656(3) 0.2735(2) 0.0830(7) Uani 1 1 d . U . . .
O4 O 0.2670(3) 0.7608(3) -0.0001(2) 0.0806(7) Uani 1 1 d . U . . .
C1 C 0.4186(4) 1.1238(4) 0.8892(4) 0.0730(14) Uani 1 1 d . U . . .
C2 C 0.4065(4) 1.1289(5) 0.8045(4) 0.0862(16) Uani 1 1 d . U . . .
H2B H 0.378990 1.174845 0.784500 0.103 Uiso 1 1 calc R U . . .
C3 C 0.4408(4) 1.0571(5) 0.7578(4) 0.0839(15) Uani 1 1 d . U . . .
H3B H 0.441512 1.044499 0.700998 0.101 Uiso 1 1 calc R U . . .
C4 C 0.4780(4) 1.0012(4) 0.8172(4) 0.0731(13) Uani 1 1 d . U . . .
C5 C 0.5164(4) 0.9208(4) 0.7943(4) 0.0767(13) Uani 1 1 d . U . . .
C6 C 0.5417(4) 0.8635(4) 0.8485(4) 0.0788(14) Uani 1 1 d . U . . .
C7 C 0.5730(4) 0.7741(4) 0.8238(4) 0.0826(15) Uani 1 1 d . U . . .
H7A H 0.576518 0.742092 0.769994 0.099 Uiso 1 1 calc R U . . .
C8 C 0.5965(4) 0.7449(4) 0.8935(4) 0.0811(15) Uani 1 1 d . U . . .
H8A H 0.617743 0.688387 0.896222 0.097 Uiso 1 1 calc R U . . .
C9 C 0.5831(4) 0.8151(4) 0.9604(4) 0.0785(15) Uani 1 1 d . U . . .
C10 C 0.6026(4) 0.8125(4) 1.0435(4) 0.0762(14) Uani 1 1 d . U . . .
C11 C 0.6520(4) 0.7341(4) 1.0618(4) 0.0796(14) Uani 1 1 d . U . . .
C12 C 0.6109(4) 0.6653(4) 1.0931(4) 0.0886(16) Uani 1 1 d . U . . .
H12A H 0.550418 0.667933 1.104682 0.106 Uiso 1 1 calc R U . . .
C13 C 0.6565(4) 0.5894(4) 1.1091(5) 0.0925(17) Uani 1 1 d . U . . .
C14 C 0.7443(5) 0.5863(5) 1.0875(5) 0.105(2) Uani 1 1 d . U . . .
H14A H 0.775280 0.536381 1.094854 0.126 Uiso 1 1 calc R U . . .
C15 C 0.7879(4) 0.6549(5) 1.0551(5) 0.0989(18) Uani 1 1 d . U . . .
H15A H 0.847933 0.651734 1.042605 0.119 Uiso 1 1 calc R U . . .
C16 C 0.7413(4) 0.7291(4) 1.0413(4) 0.0877(16) Uani 1 1 d . U . . .
C17 C 0.6106(5) 0.5136(4) 1.1459(5) 0.0977(19) Uani 1 1 d . U . . .
C18 C 0.5095(5) 0.5209(5) 1.1534(6) 0.119(2) Uani 1 1 d . U . . .
H18A H 0.484499 0.471537 1.176879 0.179 Uiso 1 1 calc R U . . .
H18B H 0.504769 0.580764 1.188637 0.179 Uiso 1 1 calc R U . . .
H18C H 0.475127 0.514870 1.099627 0.179 Uiso 1 1 calc R U . . .
C19 C 0.6645(6) 0.5261(5) 1.2352(5) 0.114(2) Uani 1 1 d . U . . .
H19A H 0.729133 0.521731 1.232169 0.171 Uiso 1 1 calc R U . . .
H19B H 0.658619 0.586500 1.268862 0.171 Uiso 1 1 calc R U . . .
H19C H 0.638867 0.477599 1.259294 0.171 Uiso 1 1 calc R U . . .
C20 C 0.6191(5) 0.4151(4) 1.0961(5) 0.111(2) Uani 1 1 d . U . . .
H20A H 0.683357 0.410600 1.091345 0.167 Uiso 1 1 calc R U . . .
H20B H 0.595600 0.369234 1.123835 0.167 Uiso 1 1 calc R U . . .
H20C H 0.583803 0.403782 1.041901 0.167 Uiso 1 1 calc R U . . .
C21 C 0.8384(4) 0.7789(5) 0.9452(4) 0.0934(17) Uani 1 1 d . U . . .
H21A H 0.887911 0.744846 0.960845 0.112 Uiso 1 1 calc R U . . .
H21B H 0.799370 0.740516 0.895580 0.112 Uiso 1 1 calc R U . . .
C22 C 0.8769(4) 0.8700(5) 0.9316(5) 0.0982(18) Uani 1 1 d . U . . .
H22A H 0.923598 0.858911 0.895308 0.118 Uiso 1 1 calc R U . . .
H22B H 0.908318 0.909440 0.984222 0.118 Uiso 1 1 calc R U . . .
C23 C 0.8060(4) 0.9255(5) 0.8937(4) 0.0908(17) Uani 1 1 d . U . . .
H23A H 0.751864 0.924550 0.922063 0.109 Uiso 1 1 calc R U . . .
H23B H 0.834053 0.990537 0.903488 0.109 Uiso 1 1 calc R U . . .
C24 C 0.7742(4) 0.8865(5) 0.8012(4) 0.0958(18) Uani 1 1 d . U . . .
H24A H 0.825501 0.895169 0.770652 0.115 Uiso 1 1 calc R U . . .
H24B H 0.750868 0.819963 0.789214 0.115 Uiso 1 1 calc R U . . .
C25 C 0.6414(4) 0.9011(5) 0.7074(4) 0.0895(16) Uani 1 1 d . U . . .
C26 C 0.6687(6) 0.8741(6) 0.6325(5) 0.116(2) Uani 1 1 d . U . . .
H26A H 0.732086 0.878635 0.629488 0.139 Uiso 1 1 calc R U . . .
C27 C 0.6066(6) 0.8401(6) 0.5603(5) 0.127(2) Uani 1 1 d . U . . .
H27A H 0.627649 0.815407 0.510862 0.153 Uiso 1 1 calc R U . . .
C28 C 0.5125(5) 0.8431(7) 0.5624(5) 0.125(2) Uani 1 1 d . U . . .
C29 C 0.4848(5) 0.8646(5) 0.6375(4) 0.1075(19) Uani 1 1 d . U . . .
H29A H 0.421248 0.859528 0.639952 0.129 Uiso 1 1 calc R U . . .
C30 C 0.5458(4) 0.8938(5) 0.7111(4) 0.0884(15) Uani 1 1 d . U . . .
C31 C 0.4531(5) 0.8191(5) 0.4801(4) 0.131(2) Uani 1 1 d D U . . .
C32 C 0.4744(6) 0.7399(6) 0.4146(5) 0.141(3) Uani 1 1 d D U . . .
H32A H 0.431155 0.731810 0.364907 0.212 Uiso 1 1 calc R U . . .
H32B H 0.536601 0.754189 0.403608 0.212 Uiso 1 1 calc R U . . .
H32C H 0.468918 0.683000 0.433497 0.212 Uiso 1 1 calc R U . . .
C33 C 0.4770(7) 0.8835(7) 0.4258(6) 0.153(3) Uani 1 1 d D U . . .
H33A H 0.436058 0.863902 0.373955 0.229 Uiso 1 1 calc R U . . .
H33B H 0.470167 0.946685 0.452551 0.229 Uiso 1 1 calc R U . . .
H33C H 0.540238 0.881262 0.415998 0.229 Uiso 1 1 calc R U . . .
C34 C 0.3510(4) 0.8108(5) 0.4854(4) 0.111(2) Uani 1 1 d D U . . .
H34A H 0.316317 0.795316 0.430652 0.166 Uiso 1 1 calc R U . . .
H34B H 0.334462 0.762259 0.512917 0.166 Uiso 1 1 calc R U . . .
H34C H 0.336874 0.869571 0.516076 0.166 Uiso 1 1 calc R U . . .
C35 C 0.0243(4) 0.4369(4) -0.1851(3) 0.0697(13) Uani 1 1 d . U . . .
C36 C 0.0566(4) 0.4754(4) -0.2498(3) 0.0709(13) Uani 1 1 d . U . . .
H36A H 0.055086 0.442123 -0.304246 0.085 Uiso 1 1 calc R U . . .
C37 C 0.0896(4) 0.5678(4) -0.2189(3) 0.0685(13) Uani 1 1 d . U . . .
H37A H 0.115703 0.608591 -0.247735 0.082 Uiso 1 1 calc R U . . .
C38 C 0.0770(4) 0.5911(4) -0.1344(3) 0.0678(12) Uani 1 1 d . U . . .
C39 C 0.0913(3) 0.6804(3) -0.0790(3) 0.0643(12) Uani 1 1 d . U . . .
C40 C 0.0692(3) 0.7015(4) 0.0007(3) 0.0620(11) Uani 1 1 d . U . . .
C41 C 0.0691(3) 0.7954(4) 0.0501(3) 0.0636(12) Uani 1 1 d . U . . .
H41A H 0.083134 0.850795 0.033650 0.076 Uiso 1 1 calc R U . . .
C42 C 0.0461(3) 0.7895(3) 0.1212(3) 0.0656(12) Uani 1 1 d . U . . .
H42A H 0.041088 0.839497 0.164801 0.079 Uiso 1 1 calc R U . . .
C43 C 0.0299(3) 0.6908(4) 0.1200(3) 0.0641(12) Uani 1 1 d . U . . .
C44 C 0.0068(4) 0.6580(4) 0.1865(3) 0.0668(12) Uani 1 1 d . U . . .
C45 C 0.0125(4) 0.7277(4) 0.2678(3) 0.0681(12) Uani 1 1 d . U . . .
C46 C -0.0679(4) 0.7406(4) 0.3041(3) 0.0686(13) Uani 1 1 d . U . . .
H46A H -0.122894 0.701469 0.278683 0.082 Uiso 1 1 calc R U . . .
C47 C -0.0705(4) 0.8086(4) 0.3761(3) 0.0683(13) Uani 1 1 d . U . . .
C48 C 0.0116(4) 0.8647(4) 0.4138(4) 0.0783(14) Uani 1 1 d . U . . .
H48A H 0.012924 0.910008 0.462658 0.094 Uiso 1 1 calc R U . . .
C49 C 0.0954(4) 0.8535(4) 0.3780(3) 0.0778(14) Uani 1 1 d . U . . .
H49A H 0.150891 0.892227 0.402570 0.093 Uiso 1 1 calc R U . . .
C50 C 0.0919(4) 0.7848(4) 0.3070(4) 0.0814(8) Uani 1 1 d . U . . .
C51 C -0.1595(4) 0.8154(4) 0.4155(3) 0.0678(13) Uani 1 1 d . U . . .
C52 C -0.2413(4) 0.8149(4) 0.3484(4) 0.0833(16) Uani 1 1 d . U . . .
H52A H -0.229295 0.868279 0.325336 0.125 Uiso 1 1 calc R U . . .
H52B H -0.247997 0.758165 0.305428 0.125 Uiso 1 1 calc R U . . .
H52C H -0.297562 0.818077 0.372476 0.125 Uiso 1 1 calc R U . . .
C53 C -0.1798(5) 0.7307(4) 0.4510(4) 0.0902(18) Uani 1 1 d . U . . .
H53A H -0.183245 0.674143 0.408398 0.135 Uiso 1 1 calc R U . . .
H53B H -0.131016 0.732085 0.495122 0.135 Uiso 1 1 calc R U . . .
H53C H -0.238106 0.732261 0.471956 0.135 Uiso 1 1 calc R U . . .
C54 C -0.1543(4) 0.9048(4) 0.4839(3) 0.0801(16) Uani 1 1 d . U . . .
H54A H -0.141476 0.958810 0.461892 0.120 Uiso 1 1 calc R U . . .
H54B H -0.212642 0.905949 0.504739 0.120 Uiso 1 1 calc R U . . .
H54C H -0.105553 0.905773 0.527905 0.120 Uiso 1 1 calc R U . . .
C55 C 0.2377(4) 0.8458(4) 0.2642(4) 0.0858(7) Uani 1 1 d . U . . .
H55A H 0.205591 0.876785 0.226289 0.103 Uiso 1 1 calc R U . . .
H55B H 0.255301 0.890768 0.317368 0.103 Uiso 1 1 calc R U . . .
C56 C 0.3207(4) 0.8159(5) 0.2330(4) 0.0872(7) Uani 1 1 d . U . . .
H56A H 0.348239 0.777513 0.266565 0.105 Uiso 1 1 calc R U . . .
H56B H 0.365913 0.870629 0.236644 0.105 Uiso 1 1 calc R U . . .
C57 C 0.2970(4) 0.7611(4) 0.1456(4) 0.0860(7) Uani 1 1 d . U . . .
H57A H 0.233685 0.728874 0.136563 0.103 Uiso 1 1 calc R U . . .
H57B H 0.338123 0.713925 0.135165 0.103 Uiso 1 1 calc R U . . .
C58 C 0.3058(4) 0.8250(4) 0.0838(4) 0.0848(7) Uani 1 1 d . U . . .
H58A H 0.270158 0.876707 0.096694 0.102 Uiso 1 1 calc R U . . .
H58B H 0.370352 0.850278 0.085598 0.102 Uiso 1 1 calc R U . . .
C59 C 0.2297(4) 0.8033(4) -0.0585(4) 0.0789(8) Uani 1 1 d . U . . .
C60 C 0.2745(4) 0.8838(4) -0.0750(4) 0.0843(15) Uani 1 1 d . U . . .
H60A H 0.330468 0.914253 -0.042866 0.101 Uiso 1 1 calc R U . . .
C61 C 0.2358(4) 0.9188(4) -0.1395(4) 0.0808(15) Uani 1 1 d . U . . .
H61A H 0.267290 0.971840 -0.150605 0.097 Uiso 1 1 calc R U . . .
C62 C 0.1503(4) 0.8765(4) -0.1885(4) 0.0786(14) Uani 1 1 d . U . . .
C63 C 0.1053(4) 0.7970(4) -0.1679(3) 0.0677(12) Uani 1 1 d . U . . .
H63A H 0.048280 0.768065 -0.198916 0.081 Uiso 1 1 calc R U . . .
C64 C 0.1415(4) 0.7592(4) -0.1039(3) 0.0677(12) Uani 1 1 d . U . . .
C65 C 0.1088(5) 0.9146(4) -0.2597(4) 0.0868(16) Uani 1 1 d . U . . .
C66 C 0.0223(5) 0.8554(5) -0.3070(5) 0.109(2) Uani 1 1 d . U . . .
H66A H -0.023893 0.853361 -0.271036 0.164 Uiso 1 1 calc R U . . .
H66B H -0.000265 0.881624 -0.351691 0.164 Uiso 1 1 calc R U . . .
H66C H 0.035043 0.792834 -0.328837 0.164 Uiso 1 1 calc R U . . .
C67 C 0.1803(5) 0.9162(5) -0.3183(4) 0.100(2) Uani 1 1 d . U . . .
H67A H 0.237062 0.954328 -0.288908 0.150 Uiso 1 1 calc R U . . .
H67B H 0.192101 0.853340 -0.340132 0.150 Uiso 1 1 calc R U . . .
H67C H 0.156792 0.942131 -0.362987 0.150 Uiso 1 1 calc R U . . .
C68 C 0.0930(6) 1.0175(5) -0.2204(5) 0.121(3) Uani 1 1 d . U . . .
H68A H 0.150706 1.053184 -0.190538 0.182 Uiso 1 1 calc R U . . .
H68B H 0.070462 1.046298 -0.263460 0.182 Uiso 1 1 calc R U . . .
H68C H 0.048016 1.016178 -0.183259 0.182 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.372(7) . ?
N1 C1 1.404(6) . ?
N2 C6 1.361(7) . ?
N2 C9 1.394(7) . ?
N3 C35 1.376(6) . ?
N3 C38 1.382(6) . ?
N4 C43 1.366(6) . ?
N4 C40 1.387(6) . ?
O1 C16 1.398(7) . ?
O1 C21 1.476(7) . ?
O2 C25 1.360(7) . ?
O2 C24 1.452(7) . ?
O3 C50 1.427(7) . ?
O3 C55 1.463(7) . ?
O4 C59 1.369(7) . ?
O4 C58 1.512(7) . ?
C1 C10 1.385(8) 2_677 ?
C1 C2 1.431(8) . ?
C2 C3 1.349(8) . ?
C3 C4 1.520(8) . ?
C4 C5 1.365(7) . ?
C5 C6 1.419(8) . ?
C5 C30 1.490(8) . ?
C6 C7 1.432(7) . ?
C7 C8 1.355(8) . ?
C8 C9 1.392(8) . ?
C9 C10 1.400(8) . ?
C10 C11 1.499(7) . ?
C11 C12 1.359(8) . ?
C11 C16 1.394(8) . ?
C12 C13 1.424(8) . ?
C13 C14 1.377(9) . ?
C13 C17 1.525(9) . ?
C14 C15 1.382(9) . ?
C15 C16 1.399(8) . ?
C17 C18 1.511(9) . ?
C17 C20 1.529(9) . ?
C17 C19 1.569(10) . ?
C21 C22 1.475(8) . ?
C22 C23 1.554(9) . ?
C23 C24 1.523(9) . ?
C25 C26 1.349(9) . ?
C25 C30 1.400(8) . ?
C26 C27 1.380(10) . ?
C27 C28 1.385(10) . ?
C28 C29 1.350(9) . ?
C28 C31 1.486(10) . ?
C29 C30 1.384(9) . ?
C31 C34 1.4985(10) . ?
C31 C32 1.4997(10) . ?
C31 C33 1.4999(10) . ?
C35 C44 1.417(7) 2_565 ?
C35 C36 1.437(7) . ?
C36 C37 1.355(7) . ?
C37 C38 1.421(7) . ?
C38 C39 1.407(7) . ?
C39 C40 1.388(7) . ?
C39 C64 1.472(7) . ?
C40 C41 1.444(7) . ?
C41 C42 1.295(7) . ?
C42 C43 1.443(7) . ?
C43 C44 1.375(7) . ?
C44 C45 1.498(7) . ?
C45 C50 1.357(8) . ?
C45 C46 1.399(7) . ?
C46 C47 1.391(7) . ?
C47 C48 1.373(8) . ?
C47 C51 1.531(7) . ?
C48 C49 1.436(8) . ?
C49 C50 1.370(8) . ?
C51 C53 1.516(7) . ?
C51 C54 1.527(7) . ?
C51 C52 1.539(8) . ?
C55 C56 1.451(8) . ?
C56 C57 1.484(8) . ?
C57 C58 1.556(8) . ?
C59 C60 1.391(8) . ?
C59 C64 1.422(8) . ?
C60 C61 1.389(8) . ?
C61 C62 1.406(9) . ?
C62 C63 1.411(8) . ?
C62 C65 1.522(8) . ?
C63 C64 1.394(7) . ?
C65 C66 1.481(10) . ?
C65 C67 1.519(9) . ?
C65 C68 1.567(9) . ?

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
C4 N1 C1 108.8(4) . . ?
C6 N2 C9 105.8(4) . . ?
C35 N3 C38 109.5(4) . . ?
C43 N4 C40 104.7(4) . . ?
C16 O1 C21 117.0(5) . . ?
C25 O2 C24 118.0(5) . . ?
C50 O3 C55 117.4(4) . . ?
C59 O4 C58 116.0(4) . . ?
C10 C1 N1 124.4(5) 2_677 . ?
C10 C1 C2 127.4(5) 2_677 . ?
N1 C1 C2 108.1(5) . . ?
C3 C2 C1 110.1(6) . . ?
C2 C3 C4 105.8(5) . . ?
C5 C4 N1 128.1(5) . . ?
C5 C4 C3 124.6(5) . . ?
N1 C4 C3 107.3(5) . . ?
C4 C5 C6 124.2(5) . . ?
C4 C5 C30 120.6(6) . . ?
C6 C5 C30 114.8(5) . . ?
N2 C6 C5 125.7(5) . . ?
N2 C6 C7 109.2(6) . . ?
C5 C6 C7 125.0(6) . . ?
C8 C7 C6 107.2(5) . . ?
C7 C8 C9 107.5(5) . . ?
C8 C9 N2 110.0(6) . . ?
C8 C9 C10 124.9(5) . . ?
N2 C9 C10 125.1(5) . . ?
C1 C10 C9 126.3(5) 2_677 . ?
C1 C10 C11 116.7(5) 2_677 . ?
C9 C10 C11 117.0(5) . . ?
C12 C11 C16 119.2(5) . . ?
C12 C11 C10 122.3(5) . . ?
C16 C11 C10 118.4(5) . . ?
C11 C12 C13 122.8(6) . . ?
C14 C13 C12 116.4(6) . . ?
C14 C13 C17 121.2(6) . . ?
C12 C13 C17 122.4(6) . . ?
C13 C14 C15 122.3(6) . . ?
C14 C15 C16 119.7(6) . . ?
C11 C16 O1 117.5(5) . . ?
C11 C16 C15 119.7(6) . . ?
O1 C16 C15 122.6(5) . . ?
C18 C17 C13 113.3(5) . . ?
C18 C17 C20 109.5(6) . . ?
C13 C17 C20 111.3(6) . . ?
C18 C17 C19 107.8(7) . . ?
C13 C17 C19 107.4(6) . . ?
C20 C17 C19 107.3(5) . . ?
C22 C21 O1 104.9(5) . . ?
C21 C22 C23 116.2(5) . . ?
C24 C23 C22 113.6(5) . . ?
O2 C24 C23 105.9(5) . . ?
C26 C25 O2 124.2(6) . . ?
C26 C25 C30 118.0(7) . . ?
O2 C25 C30 117.8(5) . . ?
C25 C26 C27 122.9(7) . . ?
C26 C27 C28 119.2(7) . . ?
C29 C28 C27 117.3(7) . . ?
C29 C28 C31 127.5(7) . . ?
C27 C28 C31 115.2(7) . . ?
C28 C29 C30 123.5(7) . . ?
C29 C30 C25 118.2(6) . . ?
C29 C30 C5 124.2(6) . . ?
C25 C30 C5 117.6(6) . . ?
C28 C31 C34 113.2(5) . . ?
C28 C31 C32 117.9(7) . . ?
C34 C31 C32 111.2(6) . . ?
C28 C31 C33 114.1(7) . . ?
C34 C31 C33 110.0(7) . . ?
C32 C31 C33 87.8(7) . . ?
N3 C35 C44 124.6(5) . 2_565 ?
N3 C35 C36 106.2(5) . . ?
C44 C35 C36 129.0(5) 2_565 . ?
C37 C36 C35 109.1(5) . . ?
C36 C37 C38 107.4(5) . . ?
N3 C38 C39 123.5(5) . . ?
N3 C38 C37 107.8(4) . . ?
C39 C38 C37 128.4(5) . . ?
C40 C39 C38 126.6(5) . . ?
C40 C39 C64 115.3(5) . . ?
C38 C39 C64 117.9(5) . . ?
N4 C40 C39 126.2(5) . . ?
N4 C40 C41 108.9(4) . . ?
C39 C40 C41 124.8(5) . . ?
C42 C41 C40 108.6(5) . . ?
C41 C42 C43 107.1(4) . . ?
N4 C43 C44 126.1(5) . . ?
N4 C43 C42 110.5(4) . . ?
C44 C43 C42 123.3(4) . . ?
C43 C44 C35 125.8(5) . 2_565 ?
C43 C44 C45 118.2(5) . . ?
C35 C44 C45 116.0(5) 2_565 . ?
C50 C45 C46 116.7(5) . . ?
C50 C45 C44 123.1(5) . . ?
C46 C45 C44 120.0(5) . . ?
C47 C46 C45 123.9(5) . . ?
C48 C47 C46 117.4(5) . . ?
C48 C47 C51 121.2(5) . . ?
C46 C47 C51 121.3(5) . . ?
C47 C48 C49 120.2(5) . . ?
C50 C49 C48 118.7(5) . . ?
C45 C50 C49 123.1(6) . . ?
C45 C50 O3 116.2(5) . . ?
C49 C50 O3 120.6(5) . . ?
C53 C51 C54 108.9(4) . . ?
C53 C51 C47 109.3(4) . . ?
C54 C51 C47 113.4(5) . . ?
C53 C51 C52 108.6(5) . . ?
C54 C51 C52 107.5(4) . . ?
C47 C51 C52 109.0(4) . . ?
C56 C55 O3 111.1(5) . . ?
C55 C56 C57 110.2(5) . . ?
C56 C57 C58 112.0(5) . . ?
O4 C58 C57 104.7(4) . . ?
O4 C59 C60 123.3(5) . . ?
O4 C59 C64 116.1(5) . . ?
C60 C59 C64 120.6(6) . . ?
C59 C60 C61 120.1(6) . . ?
C60 C61 C62 122.0(6) . . ?
C61 C62 C63 116.3(5) . . ?
C61 C62 C65 121.7(6) . . ?
C63 C62 C65 122.0(6) . . ?
C64 C63 C62 123.8(5) . . ?
C63 C64 C59 117.1(5) . . ?
C63 C64 C39 123.5(5) . . ?
C59 C64 C39 119.3(5) . . ?
C66 C65 C67 108.1(6) . . ?
C66 C65 C62 112.7(5) . . ?
C67 C65 C62 107.6(5) . . ?
C66 C65 C68 112.4(6) . . ?
C67 C65 C68 109.7(6) . . ?
C62 C65 C68 106.1(5) . . ?

_refine_diff_density_max         0.687
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.082


# start Validation Reply Form
_vrf_PLAT026_oDL4tTtPP           
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        33% Check 
RESPONSE: This is due to small crystal and weak diffraction.
;
_vrf_PLAT084_oDL4tTtPP           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: The crystal is small and weakly diffracting, which result in 
challenges for modelling the disordered solvent molecues, thus lead to a high
R1 and wR2 value.
;
_vrf_PLAT416_oDL4tTtPP           
;
PROBLEM: Short Intra D-H..H-D       H3A      ..H4A      .       1.70 Ang.  
RESPONSE: This is due to slight disorder of some carbon atoms.
;
_vrf_PLAT990_oDL4tTtPP           
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: This is due to PLATON SQUEEZE use.
;
# END Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_DL5TtPP
_database_code_depnum_ccdc_archive 'CCDC 1811212'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_audit_creation_date             2018-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        DL5TtPP
_chemical_formula_moiety         'C70 H78 N4 O4'
_chemical_formula_sum            'C70 H78 N4 O4'
_chemical_formula_weight         1039.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.492(3)
_cell_length_b                   17.096(3)
_cell_length_c                   17.259(4)
_cell_angle_alpha                63.01(3)
_cell_angle_beta                 80.01(3)
_cell_angle_gamma                72.54(3)
_cell_volume                     3631.2(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6766
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8346
_cell_measurement_theta_min      1.3253
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2165
_diffrn_reflns_av_unetI/netI     0.3471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.325
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2415
_reflns_number_total             12814
_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.191 0.309 0.191 896 370 ' '
_platon_squeeze_details          
;
;

_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0074(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         12814
_refine_ls_number_restraints     233
_refine_ls_R_factor_all          0.2349
_refine_ls_R_factor_gt           0.1578
_refine_ls_restrained_S_all      0.810
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3651
_refine_ls_wR_factor_ref         0.3934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C28 = C27-C29 = C27-C30 = C52-C53 = C52-C54 = C52-C55
 1.54 with sigma of 0.01
 C27-C28' = C27-C29' = C27-C30' = C52-C53' = C52-C54' = C52-C55'
 1.54 with sigma of 0.01
 C67-C68 = C67-C69 = C67-C70 = C67-C68' = C67-C69' = C67-C70'
 1.54 with sigma of 0.01
 C64-C67 = C48-C52
 1.5 with sigma of 0.01
 C53-C54 \\sim C53-C55 \\sim C54-C55 \\sim C53'-C54' \\sim C53'-C55' \\sim
C54'-C55'
 with sigma of 0.01
 C28-C29 \\sim C28-C30 \\sim C29-C30 \\sim C28'-C29' \\sim C28'-C30' \\sim
C29'-C30'
 with sigma of 0.01
 C68-C69 \\sim C68-C70 \\sim C69-C70 \\sim C68'-C69' \\sim C68'-C70' \\sim
C69'-C70'
 with sigma of 0.01
 C64-C68 \\sim C64-C69 \\sim C64-C70 \\sim C64-C68' \\sim C64-C69' \\sim
C64-C70'
 with sigma of 0.01
 C48-C53 \\sim C48-C54 \\sim C48-C55 \\sim C48-C53' \\sim C48-C54' \\sim
C48-C55'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C28') \\sim Ueq, Uanis(C29') \\sim Ueq, Uanis(C30')
\\sim Ueq, Uanis(C53') \\sim Ueq, Uanis(C54') \\sim Ueq, Uanis(C55') \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C68') \\sim Ueq, Uanis(C69') \\sim Ueq, Uanis(C70') \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C69) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C53) = Uanis(C53') = Uanis(C54) = Uanis(C54') = Uanis(C55) = Uanis(C55')
Uanis(C68) = Uanis(C68')
Uanis(C69) = Uanis(C69')
Uanis(C70) = Uanis(C70')
4. Others
 Sof(C28')=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29')=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30')=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(C53')=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54')=Sof(H54D)=Sof(H54E)=
 Sof(H54F)=Sof(C55')=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(2)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(2)
 Sof(C68')=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69')=Sof(H69D)=Sof(H69E)=
 Sof(H69F)=Sof(C70')=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(3)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
 C60(H60A,H60B)
5.b Me refined with riding coordinates:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C28'(H28D,H28E,
 H28F), C29'(H29D,H29E,H29F), C30'(H30D,H30E,H30F), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C53'(H53D,H53E,H53F), C54'(H54D,H54E,
 H54F), C55'(H55D,H55E,H55F), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C), C68'(H68D,H68E,H68F), C69'(H69D,H69E,H69F), C70'(H70D,
 H70E,H70F)
5.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C2(H2A), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17),
  C18(H18), C22(H22), C24(H24), C25(H25), C37(H37), C38(H38), C40(H40),
 C47(H47), C49(H49), C50(H50), C62(H62), C63(H63), C65(H65)
5.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8436(3) 0.0707(4) 0.0077(3) 0.0724(17) Uani 1 1 d . . . . .
O2 O 0.4276(4) -0.0325(4) 0.1648(4) 0.0838(18) Uani 1 1 d . . . . .
O3 O 0.2321(4) 0.4923(4) -0.1558(3) 0.0775(17) Uani 1 1 d . . . . .
O4 O 0.4575(5) 0.4003(5) 0.1870(4) 0.106(2) Uani 1 1 d . . . . .
N1 N 0.6111(4) 0.2374(4) 0.0712(4) 0.0619(18) Uani 1 1 d . . . . .
N2 N 0.4433(4) 0.1895(4) 0.1546(4) 0.0653(18) Uani 1 1 d . . . . .
H2 H 0.4621 0.2118 0.0992 0.078 Uiso 1 1 calc R . . . .
N3 N 0.3715(4) 0.2375(4) 0.0004(4) 0.0572(16) Uani 1 1 d . . . . .
N4 N 0.5384(4) 0.2875(4) -0.0908(4) 0.0671(19) Uani 1 1 d . . . . .
H4 H 0.5158 0.2656 -0.0365 0.081 Uiso 1 1 calc R . . . .
C1 C 0.6972(7) 0.2426(5) 0.0226(6) 0.074(3) Uani 1 1 d . . . . .
C2 C 0.7697(6) 0.2453(5) 0.0725(5) 0.071(3) Uani 1 1 d . . . . .
H2A H 0.8356 0.2457 0.0555 0.085 Uiso 1 1 calc R . . . .
C3 C 0.7251(5) 0.2471(6) 0.1431(5) 0.070(2) Uani 1 1 d . . . . .
H3 H 0.7514 0.2523 0.1867 0.084 Uiso 1 1 calc R . . . .
C4 C 0.6248(6) 0.2395(5) 0.1448(5) 0.063(2) Uani 1 1 d . . . . .
C5 C 0.5585(5) 0.2294(6) 0.2140(5) 0.061(2) Uani 1 1 d . . . . .
C6 C 0.4793(7) 0.1955(6) 0.2243(5) 0.085(3) Uani 1 1 d . . . . .
C7 C 0.4214(6) 0.1534(6) 0.3032(5) 0.075(3) Uani 1 1 d . . . . .
H7 H 0.4225 0.1521 0.3587 0.089 Uiso 1 1 calc R . . . .
C8 C 0.3661(5) 0.1167(6) 0.2803(5) 0.075(3) Uani 1 1 d . . . . .
H8 H 0.3269 0.0784 0.3200 0.090 Uiso 1 1 calc R . . . .
C9 C 0.3741(5) 0.1419(5) 0.1924(4) 0.058(2) Uani 1 1 d . . . . .
C10 C 0.3173(5) 0.1296(5) 0.1445(5) 0.064(2) Uani 1 1 d . . . . .
C11 C 0.3145(5) 0.1839(5) 0.0491(5) 0.057(2) Uani 1 1 d . . . . .
C12 C 0.2334(6) 0.2022(6) -0.0007(5) 0.069(2) Uani 1 1 d . . . . .
H12 H 0.1831 0.1716 0.0193 0.083 Uiso 1 1 calc R . . . .
C13 C 0.2409(5) 0.2672(6) -0.0768(6) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.1962 0.2961 -0.1218 0.087 Uiso 1 1 calc R . . . .
C14 C 0.3335(5) 0.2869(5) -0.0787(6) 0.064(2) Uani 1 1 d . . . . .
C15 C 0.3818(5) 0.3417(5) -0.1539(4) 0.0493(19) Uani 1 1 d . . . . .
C16 C 0.4845(5) 0.3326(5) -0.1614(5) 0.058(2) Uani 1 1 d . . . . .
C17 C 0.5478(6) 0.3528(5) -0.2388(5) 0.068(2) Uani 1 1 d . . . . .
H17 H 0.5295 0.3791 -0.2973 0.082 Uiso 1 1 calc R . . . .
C18 C 0.6385(6) 0.3264(6) -0.2108(5) 0.077(3) Uani 1 1 d . . . . .
H18 H 0.6941 0.3373 -0.2482 0.093 Uiso 1 1 calc R . . . .
C19 C 0.6404(6) 0.2805(6) -0.1185(6) 0.072(2) Uani 1 1 d . . . . .
C20 C 0.7136(5) 0.2517(5) -0.0627(5) 0.057(2) Uani 1 1 d . . . . .
C21 C 0.8136(5) 0.2360(6) -0.0976(5) 0.067(2) Uani 1 1 d . . . . .
C22 C 0.8516(7) 0.3027(7) -0.1607(5) 0.087(3) Uani 1 1 d . . . . .
H22 H 0.8128 0.3633 -0.1850 0.105 Uiso 1 1 calc R . . . .
C23 C 0.9505(7) 0.2821(8) -0.1906(6) 0.102(4) Uani 1 1 d . . . . .
C24 C 1.0089(7) 0.1979(8) -0.1548(7) 0.098(3) Uani 1 1 d . . . . .
H24 H 1.0760 0.1874 -0.1709 0.118 Uiso 1 1 calc R . . . .
C25 C 0.9692(6) 0.1224(7) -0.0911(5) 0.085(3) Uani 1 1 d . . . . .
H25 H 1.0085 0.0620 -0.0703 0.103 Uiso 1 1 calc R . . . .
C26 C 0.8720(5) 0.1406(6) -0.0610(5) 0.065(2) Uani 1 1 d . . . . .
C27 C 0.9911(7) 0.3572(8) -0.2678(7) 0.106(3) Uani 1 1 d D U . . .
C28 C 0.9906(19) 0.351(2) -0.3560(11) 0.121(11) Uani 0.403(17) 1 d D U P A 1
H28A H 0.9258 0.3499 -0.3638 0.181 Uiso 0.403(17) 1 calc R . P A 1
H28B H 1.0080 0.4044 -0.4043 0.181 Uiso 0.403(17) 1 calc R . P A 1
H28C H 1.0377 0.2961 -0.3549 0.181 Uiso 0.403(17) 1 calc R . P A 1
C29 C 1.0964(10) 0.3587(16) -0.2670(13) 0.071(7) Uani 0.403(17) 1 d D U P A 1
H29A H 1.1116 0.4096 -0.3196 0.107 Uiso 0.403(17) 1 calc R . P A 1
H29B H 1.1048 0.3656 -0.2155 0.107 Uiso 0.403(17) 1 calc R . P A 1
H29C H 1.1400 0.3017 -0.2654 0.107 Uiso 0.403(17) 1 calc R . P A 1
C30 C 0.9344(18) 0.4581(13) -0.292(2) 0.21(2) Uani 0.403(17) 1 d D U P A 1
H30A H 0.8652 0.4646 -0.2942 0.312 Uiso 0.403(17) 1 calc R . P A 1
H30B H 0.9438 0.4760 -0.2480 0.312 Uiso 0.403(17) 1 calc R . P A 1
H30C H 0.9585 0.4972 -0.3490 0.312 Uiso 0.403(17) 1 calc R . P A 1
C28' C 0.9357(13) 0.4177(14) -0.3491(10) 0.147(10) Uani 0.597(17) 1 d D U P A 2
H28D H 0.8684 0.4416 -0.3335 0.221 Uiso 0.597(17) 1 calc R . P A 2
H28E H 0.9654 0.4682 -0.3854 0.221 Uiso 0.597(17) 1 calc R . P A 2
H28F H 0.9371 0.3829 -0.3816 0.221 Uiso 0.597(17) 1 calc R . P A 2
C29' C 1.0950(9) 0.3225(12) -0.2972(11) 0.110(7) Uani 0.597(17) 1 d D U P A 2
H29D H 1.1341 0.2825 -0.2460 0.164 Uiso 0.597(17) 1 calc R . P A 2
H29E H 1.0946 0.2887 -0.3302 0.164 Uiso 0.597(17) 1 calc R . P A 2
H29F H 1.1228 0.3741 -0.3341 0.164 Uiso 0.597(17) 1 calc R . P A 2
C30' C 1.0010(13) 0.4222(13) -0.2314(13) 0.151(9) Uani 0.597(17) 1 d D U P A 2
H30D H 1.0367 0.3870 -0.1778 0.226 Uiso 0.597(17) 1 calc R . P A 2
H30E H 1.0360 0.4658 -0.2746 0.226 Uiso 0.597(17) 1 calc R . P A 2
H30F H 0.9364 0.4549 -0.2189 0.226 Uiso 0.597(17) 1 calc R . P A 2
C31 C 0.7622(6) 0.0458(5) -0.0052(5) 0.072(2) Uani 1 1 d . . . . .
H31A H 0.7836 0.0114 -0.0411 0.086 Uiso 1 1 calc R . . . .
H31B H 0.7117 0.1012 -0.0364 0.086 Uiso 1 1 calc R . . . .
C32 C 0.7208(5) -0.0121(6) 0.0826(5) 0.079(3) Uani 1 1 d . . . . .
H32A H 0.7065 0.0202 0.1202 0.095 Uiso 1 1 calc R . . . .
H32B H 0.7702 -0.0696 0.1109 0.095 Uiso 1 1 calc R . . . .
C33 C 0.6261(5) -0.0346(6) 0.0757(5) 0.076(3) Uani 1 1 d . . . . .
H33A H 0.5733 0.0216 0.0543 0.091 Uiso 1 1 calc R . . . .
H33B H 0.6374 -0.0625 0.0346 0.091 Uiso 1 1 calc R . . . .
C34 C 0.5995(6) -0.0982(6) 0.1634(6) 0.089(3) Uani 1 1 d . . . . .
H34A H 0.5981 -0.0731 0.2053 0.107 Uiso 1 1 calc R . . . .
H34B H 0.6496 -0.1565 0.1810 0.107 Uiso 1 1 calc R . . . .
C35 C 0.5005(5) -0.1157(6) 0.1674(6) 0.083(3) Uani 1 1 d . . . . .
H35A H 0.4947 -0.1269 0.1172 0.100 Uiso 1 1 calc R . . . .
H35B H 0.4917 -0.1691 0.2218 0.100 Uiso 1 1 calc R . . . .
C36 C 0.3344(6) -0.0323(7) 0.1917(5) 0.077(3) Uani 1 1 d . . . . .
C37 C 0.2983(6) -0.1099(5) 0.2233(5) 0.063(2) Uani 1 1 d . . . . .
H37 H 0.3376 -0.1663 0.2254 0.075 Uiso 1 1 calc R . . . .
C38 C 0.2005(7) -0.0983(7) 0.2515(5) 0.080(3) Uani 1 1 d . . . . .
H38 H 0.1774 -0.1516 0.2782 0.096 Uiso 1 1 calc R . . . .
C39 C 0.1338(6) -0.0194(6) 0.2452(5) 0.070(2) Uani 1 1 d . . . . .
C40 C 0.1778(6) 0.0588(6) 0.2106(5) 0.074(2) Uani 1 1 d . . . . .
H40 H 0.1379 0.1156 0.2071 0.088 Uiso 1 1 calc R . . . .
C41 C 0.2712(5) 0.0532(6) 0.1840(4) 0.052(2) Uani 1 1 d . . . . .
C42 C 0.0320(7) -0.0084(7) 0.2725(7) 0.090(3) Uani 1 1 d . U . . .
C43 C -0.0328(6) 0.0511(7) 0.1940(6) 0.114(4) Uani 1 1 d . . . . .
H43A H -0.0077 0.0322 0.1469 0.171 Uiso 1 1 calc GR . . . .
H43B H -0.0331 0.1148 0.1737 0.171 Uiso 1 1 calc GR . . . .
H43C H -0.0990 0.0440 0.2113 0.171 Uiso 1 1 calc GR . . . .
C44 C 0.0109(6) 0.0308(8) 0.3369(7) 0.116(4) Uani 1 1 d . . . . .
H44A H -0.0570 0.0650 0.3344 0.174 Uiso 1 1 calc GR . . . .
H44B H 0.0527 0.0715 0.3233 0.174 Uiso 1 1 calc GR . . . .
H44C H 0.0233 -0.0183 0.3955 0.174 Uiso 1 1 calc GR . . . .
C45 C 0.0006(8) -0.0904(11) 0.3154(9) 0.170(6) Uani 1 1 d . . . . .
H45A H 0.0197 -0.1239 0.2794 0.255 Uiso 1 1 calc GR . . . .
H45B H -0.0700 -0.0757 0.3243 0.255 Uiso 1 1 calc GR . . . .
H45C H 0.0305 -0.1277 0.3718 0.255 Uiso 1 1 calc GR . . . .
C46 C 0.3257(5) 0.4064(5) -0.2329(4) 0.053(2) Uani 1 1 d . . . . .
C47 C 0.3471(5) 0.3948(5) -0.3108(4) 0.060(2) Uani 1 1 d . . . . .
H47 H 0.4019 0.3488 -0.3142 0.072 Uiso 1 1 calc R . . . .
C48 C 0.2890(6) 0.4501(6) -0.3835(5) 0.076(3) Uani 1 1 d D . . . .
C49 C 0.2214(7) 0.5268(7) -0.3781(5) 0.090(4) Uani 1 1 d . . . . .
H49 H 0.1886 0.5714 -0.4292 0.108 Uiso 1 1 calc R . . . .
C50 C 0.1993(6) 0.5416(6) -0.3040(6) 0.085(3) Uani 1 1 d . . . . .
H50 H 0.1477 0.5908 -0.3025 0.102 Uiso 1 1 calc R . . . .
C51 C 0.2553(5) 0.4817(5) -0.2305(5) 0.055(2) Uani 1 1 d . . . . .
C52 C 0.3191(5) 0.4410(6) -0.4676(5) 0.086(3) Uani 1 1 d D U . . .
C53 C 0.4112(12) 0.3693(14) -0.4669(12) 0.188(5) Uani 0.545(11) 1 d D U P B 1
H53A H 0.4241 0.3690 -0.5244 0.282 Uiso 0.545(11) 1 calc R . P B 1
H53B H 0.4654 0.3828 -0.4525 0.282 Uiso 0.545(11) 1 calc R . P B 1
H53C H 0.4037 0.3097 -0.4232 0.282 Uiso 0.545(11) 1 calc R . P B 1
C54 C 0.325(2) 0.5290(10) -0.5470(8) 0.188(5) Uani 0.545(11) 1 d D U P B 1
H54A H 0.3453 0.5170 -0.5986 0.282 Uiso 0.545(11) 1 calc R . P B 1
H54B H 0.2619 0.5726 -0.5555 0.282 Uiso 0.545(11) 1 calc R . P B 1
H54C H 0.3730 0.5542 -0.5380 0.282 Uiso 0.545(11) 1 calc R . P B 1
C55 C 0.2385(13) 0.4094(18) -0.4907(13) 0.188(5) Uani 0.545(11) 1 d D U P B 1
H55A H 0.2576 0.4034 -0.5454 0.282 Uiso 0.545(11) 1 calc R . P B 1
H55B H 0.2320 0.3509 -0.4439 0.282 Uiso 0.545(11) 1 calc R . P B 1
H55C H 0.1764 0.4547 -0.4969 0.282 Uiso 0.545(11) 1 calc R . P B 1
C53' C 0.358(2) 0.3438(10) -0.4583(13) 0.188(5) Uani 0.455(11) 1 d D U P B 2
H53D H 0.3758 0.3446 -0.5160 0.282 Uiso 0.455(11) 1 calc R . P B 2
H53E H 0.4155 0.3141 -0.4230 0.282 Uiso 0.455(11) 1 calc R . P B 2
H53F H 0.3083 0.3104 -0.4298 0.282 Uiso 0.455(11) 1 calc R . P B 2
C54' C 0.4091(16) 0.484(2) -0.5118(14) 0.188(5) Uani 0.455(11) 1 d D U P B 2
H54D H 0.4292 0.4785 -0.5666 0.282 Uiso 0.455(11) 1 calc R . P B 2
H54E H 0.3903 0.5484 -0.5233 0.282 Uiso 0.455(11) 1 calc R . P B 2
H54F H 0.4630 0.4520 -0.4724 0.282 Uiso 0.455(11) 1 calc R . P B 2
C55' C 0.2446(15) 0.4906(19) -0.5368(11) 0.188(5) Uani 0.455(11) 1 d D U P B 2
H55D H 0.2713 0.4803 -0.5885 0.282 Uiso 0.455(11) 1 calc R . P B 2
H55E H 0.1863 0.4679 -0.5144 0.282 Uiso 0.455(11) 1 calc R . P B 2
H55F H 0.2280 0.5557 -0.5521 0.282 Uiso 0.455(11) 1 calc R . P B 2
C56 C 0.3021(5) 0.5157(6) -0.1219(5) 0.074(2) Uani 1 1 d . . . . .
H56A H 0.2990 0.5812 -0.1544 0.088 Uiso 1 1 calc R . . . .
H56B H 0.3687 0.4811 -0.1291 0.088 Uiso 1 1 calc R . . . .
C57 C 0.2762(5) 0.4921(5) -0.0263(5) 0.064(2) Uani 1 1 d . . . . .
H57A H 0.2173 0.5374 -0.0209 0.076 Uiso 1 1 calc R . . . .
H57B H 0.2615 0.4320 0.0021 0.076 Uiso 1 1 calc R . . . .
C58 C 0.3553(5) 0.4900(6) 0.0194(5) 0.068(2) Uani 1 1 d . . . . .
H58A H 0.4073 0.4339 0.0288 0.082 Uiso 1 1 calc R . . . .
H58B H 0.3829 0.5423 -0.0180 0.082 Uiso 1 1 calc R . . . .
C59 C 0.3228(7) 0.4930(8) 0.1033(6) 0.114(4) Uani 1 1 d . U . . .
H59A H 0.2910 0.4430 0.1383 0.136 Uiso 1 1 calc R . . . .
H59B H 0.2729 0.5506 0.0925 0.136 Uiso 1 1 calc R . . . .
C60 C 0.4008(8) 0.4859(7) 0.1587(6) 0.116(4) Uani 1 1 d . . . . .
H60A H 0.4399 0.5300 0.1232 0.139 Uiso 1 1 calc R . . . .
H60B H 0.3699 0.4991 0.2088 0.139 Uiso 1 1 calc R . . . .
C61 C 0.5111(7) 0.3543(7) 0.2616(6) 0.082(3) Uani 1 1 d . . . . .
C62 C 0.5233(6) 0.3965(6) 0.3090(5) 0.076(3) Uani 1 1 d . . . . .
H62 H 0.4900 0.4580 0.2949 0.092 Uiso 1 1 calc R . . . .
C63 C 0.5863(6) 0.3472(8) 0.3791(5) 0.084(3) Uani 1 1 d . . . . .
H63 H 0.5960 0.3765 0.4114 0.100 Uiso 1 1 calc R . . . .
C64 C 0.6333(6) 0.2583(7) 0.4012(5) 0.099(4) Uani 1 1 d D . . . .
C65 C 0.6276(7) 0.2156(5) 0.3460(5) 0.084(3) Uani 1 1 d . . . . .
H65 H 0.6669 0.1568 0.3550 0.101 Uiso 1 1 calc R . . . .
C66 C 0.5617(6) 0.2651(7) 0.2791(5) 0.073(3) Uani 1 1 d . . . . .
C67 C 0.7032(6) 0.2024(6) 0.4758(5) 0.103(3) Uani 1 1 d D U . . .
C68 C 0.6998(8) 0.2553(7) 0.5287(7) 0.113(5) Uani 0.845(9) 1 d D U P C 1
H68A H 0.7449 0.2186 0.5759 0.170 Uiso 0.845(9) 1 calc R . P C 1
H68B H 0.7184 0.3120 0.4906 0.170 Uiso 0.845(9) 1 calc R . P C 1
H68C H 0.6340 0.2691 0.5532 0.170 Uiso 0.845(9) 1 calc R . P C 1
C69 C 0.6779(9) 0.1101(6) 0.5346(6) 0.126(5) Uani 0.845(9) 1 d D U P C 1
H69A H 0.7227 0.0745 0.5822 0.190 Uiso 0.845(9) 1 calc R . P C 1
H69B H 0.6114 0.1210 0.5587 0.190 Uiso 0.845(9) 1 calc R . P C 1
H69C H 0.6837 0.0765 0.4999 0.190 Uiso 0.845(9) 1 calc R . P C 1
C70 C 0.8085(6) 0.1832(9) 0.4330(7) 0.140(6) Uani 0.845(9) 1 d D U P C 1
H70A H 0.8555 0.1475 0.4788 0.210 Uiso 0.845(9) 1 calc R . P C 1
H70B H 0.8105 0.1494 0.3994 0.210 Uiso 0.845(9) 1 calc R . P C 1
H70C H 0.8247 0.2409 0.3943 0.210 Uiso 0.845(9) 1 calc R . P C 1
C68' C 0.768(3) 0.2603(19) 0.474(2) 0.113(5) Uani 0.155(9) 1 d D U P C 2
H68D H 0.8126 0.2244 0.5219 0.170 Uiso 0.155(9) 1 calc R . P C 2
H68E H 0.8052 0.2790 0.4185 0.170 Uiso 0.155(9) 1 calc R . P C 2
H68F H 0.7274 0.3142 0.4811 0.170 Uiso 0.155(9) 1 calc R . P C 2
C69' C 0.6416(16) 0.174(3) 0.5636(7) 0.126(5) Uani 0.155(9) 1 d D U P C 2
H69D H 0.6849 0.1380 0.6123 0.190 Uiso 0.155(9) 1 calc R . P C 2
H69E H 0.6008 0.2283 0.5695 0.190 Uiso 0.155(9) 1 calc R . P C 2
H69F H 0.6005 0.1374 0.5639 0.190 Uiso 0.155(9) 1 calc R . P C 2
C70' C 0.766(3) 0.116(2) 0.465(3) 0.140(6) Uani 0.155(9) 1 d D U P C 2
H70D H 0.8106 0.0797 0.5129 0.210 Uiso 0.155(9) 1 calc R . P C 2
H70E H 0.7234 0.0797 0.4675 0.210 Uiso 0.155(9) 1 calc R . P C 2
H70F H 0.8025 0.1335 0.4096 0.210 Uiso 0.155(9) 1 calc R . P C 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
O1 C26 1.358(9) . ?
O1 C31 1.449(8) . ?
O2 C35 1.483(9) . ?
O2 C36 1.350(9) . ?
O3 C51 1.353(8) . ?
O3 C56 1.479(8) . ?
O4 C60 1.351(10) . ?
O4 C61 1.392(9) . ?
N1 C1 1.379(10) . ?
N1 C4 1.338(9) . ?
N2 H2 0.8800 . ?
N2 C6 1.446(9) . ?
N2 C9 1.369(8) . ?
N3 C11 1.321(8) . ?
N3 C14 1.347(9) . ?
N4 H4 0.8800 . ?
N4 C16 1.344(8) . ?
N4 C19 1.459(9) . ?
C1 C2 1.494(9) . ?
C1 C20 1.394(10) . ?
C2 H2A 0.9500 . ?
C2 C3 1.286(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.491(10) . ?
C4 C5 1.376(10) . ?
C5 C6 1.385(10) . ?
C5 C66 1.515(11) . ?
C6 C7 1.468(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.351(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(9) . ?
C9 C10 1.379(9) . ?
C10 C11 1.479(10) . ?
C10 C41 1.474(10) . ?
C11 C12 1.449(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.293(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.469(9) . ?
C14 C15 1.423(9) . ?
C15 C16 1.439(9) . ?
C15 C46 1.490(8) . ?
C16 C17 1.446(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.354(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.422(10) . ?
C19 C20 1.379(9) . ?
C20 C21 1.465(10) . ?
C21 C22 1.353(10) . ?
C21 C26 1.483(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.432(12) . ?
C23 C24 1.347(13) . ?
C23 C27 1.548(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.464(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.408(10) . ?
C27 C28 1.572(9) . ?
C27 C29 1.537(9) . ?
C27 C30 1.563(10) . ?
C27 C28' 1.504(9) . ?
C27 C29' 1.533(9) . ?
C27 C30' 1.553(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.567(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.475(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.536(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.412(10) . ?
C36 C41 1.435(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.402(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(11) . ?
C39 C40 1.486(10) . ?
C39 C42 1.450(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.340(9) . ?
C42 C43 1.540(11) . ?
C42 C44 1.488(13) . ?
C42 C45 1.430(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.414(9) . ?
C46 C51 1.396(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.411(10) . ?
C48 C49 1.414(12) . ?
C48 C52 1.505(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.414(10) . ?
C52 C53 1.514(8) . ?
C52 C54 1.523(8) . ?
C52 C55 1.596(8) . ?
C52 C53' 1.526(8) . ?
C52 C54' 1.596(8) . ?
C52 C55' 1.512(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 0.9800 . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.517(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.482(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.462(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.548(11) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.374(10) . ?
C61 C66 1.394(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.416(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.364(12) . ?
C64 C65 1.464(11) . ?
C64 C67 1.534(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.404(10) . ?
C67 C68 1.536(7) . ?
C67 C69 1.556(8) . ?
C67 C70 1.585(8) . ?
C67 C68' 1.544(9) . ?
C67 C69' 1.566(9) . ?
C67 C70' 1.556(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C68' H68D 0.9800 . ?
C68' H68E 0.9800 . ?
C68' H68F 0.9800 . ?
C69' H69D 0.9800 . ?
C69' H69E 0.9800 . ?
C69' H69F 0.9800 . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 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
C26 O1 C31 116.2(5) . . ?
C36 O2 C35 121.9(7) . . ?
C51 O3 C56 119.1(6) . . ?
C60 O4 C61 125.9(7) . . ?
C4 N1 C1 106.1(6) . . ?
C6 N2 H2 127.0 . . ?
C9 N2 H2 127.0 . . ?
C9 N2 C6 106.0(6) . . ?
C11 N3 C14 107.0(6) . . ?
C16 N4 H4 125.4 . . ?
C16 N4 C19 109.1(6) . . ?
C19 N4 H4 125.4 . . ?
N1 C1 C2 109.6(7) . . ?
N1 C1 C20 126.3(7) . . ?
C20 C1 C2 123.9(8) . . ?
C1 C2 H2A 126.9 . . ?
C3 C2 C1 106.1(8) . . ?
C3 C2 H2A 126.9 . . ?
C2 C3 H3 125.8 . . ?
C2 C3 C4 108.3(8) . . ?
C4 C3 H3 125.8 . . ?
N1 C4 C3 109.7(7) . . ?
N1 C4 C5 124.7(7) . . ?
C5 C4 C3 125.4(7) . . ?
C4 C5 C6 123.4(8) . . ?
C4 C5 C66 121.2(7) . . ?
C6 C5 C66 115.2(7) . . ?
N2 C6 C7 106.6(6) . . ?
C5 C6 N2 123.3(7) . . ?
C5 C6 C7 129.9(7) . . ?
C6 C7 H7 127.3 . . ?
C8 C7 C6 105.4(7) . . ?
C8 C7 H7 127.3 . . ?
C7 C8 H8 124.4 . . ?
C7 C8 C9 111.2(7) . . ?
C9 C8 H8 124.4 . . ?
N2 C9 C8 110.2(6) . . ?
N2 C9 C10 122.6(6) . . ?
C8 C9 C10 127.0(7) . . ?
C9 C10 C11 120.1(6) . . ?
C9 C10 C41 121.0(6) . . ?
C41 C10 C11 118.2(6) . . ?
N3 C11 C10 126.1(6) . . ?
N3 C11 C12 109.4(6) . . ?
C12 C11 C10 123.0(7) . . ?
C11 C12 H12 125.7 . . ?
C13 C12 C11 108.6(7) . . ?
C13 C12 H12 125.7 . . ?
C12 C13 H13 127.4 . . ?
C12 C13 C14 105.2(7) . . ?
C14 C13 H13 127.4 . . ?
N3 C14 C13 109.5(7) . . ?
N3 C14 C15 124.3(7) . . ?
C15 C14 C13 125.9(8) . . ?
C14 C15 C16 123.7(6) . . ?
C14 C15 C46 119.0(6) . . ?
C16 C15 C46 117.0(6) . . ?
N4 C16 C15 121.1(7) . . ?
N4 C16 C17 109.2(6) . . ?
C15 C16 C17 128.8(7) . . ?
C16 C17 H17 127.0 . . ?
C18 C17 C16 105.9(7) . . ?
C18 C17 H17 127.0 . . ?
C17 C18 H18 124.1 . . ?
C17 C18 C19 111.8(7) . . ?
C19 C18 H18 124.1 . . ?
C18 C19 N4 103.6(6) . . ?
C20 C19 N4 123.9(7) . . ?
C20 C19 C18 131.2(7) . . ?
C1 C20 C21 118.7(7) . . ?
C19 C20 C1 123.5(7) . . ?
C19 C20 C21 117.7(7) . . ?
C20 C21 C26 115.8(7) . . ?
C22 C21 C20 123.4(8) . . ?
C22 C21 C26 120.8(8) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(9) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C27 119.7(10) . . ?
C24 C23 C22 121.6(9) . . ?
C24 C23 C27 118.8(9) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(9) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(9) . . ?
C26 C25 H25 120.4 . . ?
O1 C26 C21 125.1(7) . . ?
O1 C26 C25 116.4(8) . . ?
C25 C26 C21 117.9(8) . . ?
C23 C27 C28 111.6(12) . . ?
C23 C27 C30 118.0(14) . . ?
C23 C27 C30' 105.8(10) . . ?
C29 C27 C23 118.8(11) . . ?
C29 C27 C28 102.0(8) . . ?
C29 C27 C30 103.0(9) . . ?
C30 C27 C28 100.9(8) . . ?
C28' C27 C23 121.0(10) . . ?
C28' C27 C29' 106.6(8) . . ?
C28' C27 C30' 105.0(8) . . ?
C29' C27 C23 113.3(11) . . ?
C29' C27 C30' 103.6(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
O1 C31 H31A 109.8 . . ?
O1 C31 H31B 109.8 . . ?
O1 C31 C32 109.6(6) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C31 C32 C33 113.3(6) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 C32 107.7(6) . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
C33 C34 C35 112.5(7) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
O2 C35 C34 105.7(7) . . ?
O2 C35 H35A 110.6 . . ?
O2 C35 H35B 110.6 . . ?
C34 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
O2 C36 C37 123.3(9) . . ?
O2 C36 C41 116.1(8) . . ?
C37 C36 C41 120.6(7) . . ?
C36 C37 H37 122.2 . . ?
C38 C37 C36 115.6(8) . . ?
C38 C37 H37 122.2 . . ?
C37 C38 H38 115.9 . . ?
C39 C38 C37 128.1(8) . . ?
C39 C38 H38 115.9 . . ?
C38 C39 C40 112.4(8) . . ?
C38 C39 C42 127.2(9) . . ?
C42 C39 C40 120.3(8) . . ?
C39 C40 H40 118.4 . . ?
C41 C40 C39 123.2(8) . . ?
C41 C40 H40 118.4 . . ?
C36 C41 C10 114.7(7) . . ?
C40 C41 C10 125.5(8) . . ?
C40 C41 C36 119.8(8) . . ?
C39 C42 C43 111.2(8) . . ?
C39 C42 C44 109.4(7) . . ?
C44 C42 C43 111.2(10) . . ?
C45 C42 C39 115.3(10) . . ?
C45 C42 C43 104.5(8) . . ?
C45 C42 C44 104.9(9) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C15 120.8(7) . . ?
C51 C46 C15 118.8(6) . . ?
C51 C46 C47 120.3(6) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.5(7) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C49 114.6(7) . . ?
C47 C48 C52 119.8(7) . . ?
C49 C48 C52 123.3(7) . . ?
C48 C49 H49 117.6 . . ?
C50 C49 C48 124.9(7) . . ?
C50 C49 H49 117.6 . . ?
C49 C50 H50 120.8 . . ?
C49 C50 C51 118.3(9) . . ?
C51 C50 H50 120.8 . . ?
O3 C51 C46 121.0(6) . . ?
O3 C51 C50 119.4(7) . . ?
C46 C51 C50 119.2(7) . . ?
C48 C52 C53 116.1(7) . . ?
C48 C52 C54 114.9(8) . . ?
C48 C52 C55 109.0(7) . . ?
C48 C52 C53' 115.2(7) . . ?
C48 C52 C54' 108.9(7) . . ?
C48 C52 C55' 116.0(8) . . ?
C53 C52 C54 108.2(8) . . ?
C53 C52 C55 103.6(7) . . ?
C54 C52 C55 103.8(7) . . ?
C53' C52 C54' 102.9(7) . . ?
C55' C52 C53' 108.1(8) . . ?
C55' C52 C54' 104.4(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C53' H53D 109.5 . . ?
C52 C53' H53E 109.5 . . ?
C52 C53' H53F 109.5 . . ?
H53D C53' H53E 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C52 C54' H54D 109.5 . . ?
C52 C54' H54E 109.5 . . ?
C52 C54' H54F 109.5 . . ?
H54D C54' H54E 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
C52 C55' H55D 109.5 . . ?
C52 C55' H55E 109.5 . . ?
C52 C55' H55F 109.5 . . ?
H55D C55' H55E 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
O3 C56 H56A 110.1 . . ?
O3 C56 H56B 110.1 . . ?
O3 C56 C57 108.2(6) . . ?
H56A C56 H56B 108.4 . . ?
C57 C56 H56A 110.1 . . ?
C57 C56 H56B 110.1 . . ?
C56 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 C56 112.5(6) . . ?
C58 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 C57 112.9(7) . . ?
C59 C58 H58A 109.0 . . ?
C59 C58 H58B 109.0 . . ?
C58 C59 H59A 108.0 . . ?
C58 C59 H59B 108.0 . . ?
C58 C59 C60 117.1(9) . . ?
H59A C59 H59B 107.3 . . ?
C60 C59 H59A 108.0 . . ?
C60 C59 H59B 108.0 . . ?
O4 C60 C59 107.1(8) . . ?
O4 C60 H60A 110.3 . . ?
O4 C60 H60B 110.3 . . ?
C59 C60 H60A 110.3 . . ?
C59 C60 H60B 110.3 . . ?
H60A C60 H60B 108.5 . . ?
O4 C61 C66 115.5(7) . . ?
C62 C61 O4 122.5(9) . . ?
C62 C61 C66 121.4(8) . . ?
C61 C62 H62 120.4 . . ?
C61 C62 C63 119.1(9) . . ?
C63 C62 H62 120.4 . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.1(8) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 C65 119.8(7) . . ?
C63 C64 C67 123.0(7) . . ?
C65 C64 C67 116.7(7) . . ?
C64 C65 H65 121.4 . . ?
C66 C65 C64 117.2(8) . . ?
C66 C65 H65 121.4 . . ?
C61 C66 C5 118.0(7) . . ?
C61 C66 C65 120.7(8) . . ?
C65 C66 C5 120.3(9) . . ?
C64 C67 C68 110.7(6) . . ?
C64 C67 C69 109.6(6) . . ?
C64 C67 C70 107.0(6) . . ?
C64 C67 C68' 109.7(7) . . ?
C64 C67 C69' 108.0(7) . . ?
C64 C67 C70' 109.0(7) . . ?
C68 C67 C69 111.2(6) . . ?
C68 C67 C70 109.7(6) . . ?
C69 C67 C70 108.5(6) . . ?
C68' C67 C69' 110.1(7) . . ?
C68' C67 C70' 110.8(7) . . ?
C70' C67 C69' 109.3(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C68' H68D 109.5 . . ?
C67 C68' H68E 109.5 . . ?
C67 C68' H68F 109.5 . . ?
H68D C68' H68E 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
C67 C69' H69D 109.5 . . ?
C67 C69' H69E 109.5 . . ?
C67 C69' H69F 109.5 . . ?
H69D C69' H69E 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C67 C70' H70D 109.5 . . ?
C67 C70' H70E 109.5 . . ?
C67 C70' H70F 109.5 . . ?
H70D C70' H70E 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 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
O1 C31 C32 C33 174.4(7) . . . . ?
O2 C36 C37 C38 177.7(7) . . . . ?
O2 C36 C41 C10 2.2(9) . . . . ?
O2 C36 C41 C40 -178.9(7) . . . . ?
O3 C56 C57 C58 165.0(6) . . . . ?
O4 C61 C62 C63 -174.0(8) . . . . ?
O4 C61 C66 C5 3.5(12) . . . . ?
O4 C61 C66 C65 171.9(8) . . . . ?
N1 C1 C2 C3 -3.6(9) . . . . ?
N1 C1 C20 C19 17.7(13) . . . . ?
N1 C1 C20 C21 -166.6(8) . . . . ?
N1 C4 C5 C6 15.3(14) . . . . ?
N1 C4 C5 C66 -157.7(8) . . . . ?
N2 C6 C7 C8 7.1(10) . . . . ?
N2 C9 C10 C11 -13.1(12) . . . . ?
N2 C9 C10 C41 156.9(7) . . . . ?
N3 C11 C12 C13 -1.6(10) . . . . ?
N3 C14 C15 C16 17.6(12) . . . . ?
N3 C14 C15 C46 -168.5(7) . . . . ?
N4 C16 C17 C18 -6.2(9) . . . . ?
N4 C19 C20 C1 -12.6(12) . . . . ?
N4 C19 C20 C21 171.6(8) . . . . ?
C1 N1 C4 C3 0.4(8) . . . . ?
C1 N1 C4 C5 -175.2(8) . . . . ?
C1 C2 C3 C4 3.6(9) . . . . ?
C1 C20 C21 C22 -111.1(9) . . . . ?
C1 C20 C21 C26 70.3(10) . . . . ?
C2 C1 C20 C19 -156.6(8) . . . . ?
C2 C1 C20 C21 19.2(11) . . . . ?
C2 C3 C4 N1 -2.8(10) . . . . ?
C2 C3 C4 C5 172.8(8) . . . . ?
C3 C4 C5 C6 -159.7(8) . . . . ?
C3 C4 C5 C66 27.3(12) . . . . ?
C4 N1 C1 C2 1.8(9) . . . . ?
C4 N1 C1 C20 -173.1(8) . . . . ?
C4 C5 C6 N2 -16.7(14) . . . . ?
C4 C5 C6 C7 157.7(9) . . . . ?
C4 C5 C66 C61 88.5(10) . . . . ?
C4 C5 C66 C65 -80.0(10) . . . . ?
C5 C6 C7 C8 -168.1(10) . . . . ?
C6 N2 C9 C8 -1.2(9) . . . . ?
C6 N2 C9 C10 174.0(8) . . . . ?
C6 C5 C66 C61 -85.1(10) . . . . ?
C6 C5 C66 C65 106.5(9) . . . . ?
C6 C7 C8 C9 -8.1(11) . . . . ?
C7 C8 C9 N2 6.1(11) . . . . ?
C7 C8 C9 C10 -168.8(8) . . . . ?
C8 C9 C10 C11 161.2(8) . . . . ?
C8 C9 C10 C41 -28.7(13) . . . . ?
C9 N2 C6 C5 171.9(9) . . . . ?
C9 N2 C6 C7 -3.6(9) . . . . ?
C9 C10 C11 N3 9.3(13) . . . . ?
C9 C10 C11 C12 -155.2(8) . . . . ?
C9 C10 C41 C36 -79.0(9) . . . . ?
C9 C10 C41 C40 102.2(9) . . . . ?
C10 C11 C12 C13 165.2(8) . . . . ?
C11 N3 C14 C13 4.8(9) . . . . ?
C11 N3 C14 C15 -169.0(7) . . . . ?
C11 C10 C41 C36 91.2(8) . . . . ?
C11 C10 C41 C40 -87.6(10) . . . . ?
C11 C12 C13 C14 4.3(10) . . . . ?
C12 C13 C14 N3 -5.9(10) . . . . ?
C12 C13 C14 C15 167.9(8) . . . . ?
C13 C14 C15 C16 -155.2(8) . . . . ?
C13 C14 C15 C46 18.7(12) . . . . ?
C14 N3 C11 C10 -168.4(8) . . . . ?
C14 N3 C11 C12 -2.2(8) . . . . ?
C14 C15 C16 N4 -16.7(11) . . . . ?
C14 C15 C16 C17 151.5(8) . . . . ?
C14 C15 C46 C47 -114.8(8) . . . . ?
C14 C15 C46 C51 68.9(9) . . . . ?
C15 C16 C17 C18 -175.5(8) . . . . ?
C15 C46 C47 C48 173.8(7) . . . . ?
C15 C46 C51 O3 -5.5(11) . . . . ?
C15 C46 C51 C50 -177.7(7) . . . . ?
C16 N4 C19 C18 0.5(9) . . . . ?
C16 N4 C19 C20 168.8(7) . . . . ?
C16 C15 C46 C47 59.5(9) . . . . ?
C16 C15 C46 C51 -116.8(8) . . . . ?
C16 C17 C18 C19 6.6(10) . . . . ?
C17 C18 C19 N4 -4.6(10) . . . . ?
C17 C18 C19 C20 -171.7(9) . . . . ?
C18 C19 C20 C1 152.2(9) . . . . ?
C18 C19 C20 C21 -23.5(13) . . . . ?
C19 N4 C16 C15 173.7(7) . . . . ?
C19 N4 C16 C17 3.5(9) . . . . ?
C19 C20 C21 C22 64.9(11) . . . . ?
C19 C20 C21 C26 -113.7(8) . . . . ?
C20 C1 C2 C3 171.5(8) . . . . ?
C20 C21 C22 C23 179.3(8) . . . . ?
C20 C21 C26 O1 -8.0(11) . . . . ?
C20 C21 C26 C25 -178.6(7) . . . . ?
C21 C22 C23 C24 -3.1(15) . . . . ?
C21 C22 C23 C27 175.1(8) . . . . ?
C22 C21 C26 O1 173.4(7) . . . . ?
C22 C21 C26 C25 2.7(12) . . . . ?
C22 C23 C24 C25 7.6(16) . . . . ?
C22 C23 C27 C28 -97.9(14) . . . . ?
C22 C23 C27 C29 143.9(13) . . . . ?
C22 C23 C27 C30 18.2(17) . . . . ?
C22 C23 C27 C28' -46.6(15) . . . . ?
C22 C23 C27 C29' -175.0(10) . . . . ?
C22 C23 C27 C30' 72.3(12) . . . . ?
C23 C24 C25 C26 -6.8(14) . . . . ?
C24 C23 C27 C28 80.3(15) . . . . ?
C24 C23 C27 C29 -37.8(17) . . . . ?
C24 C23 C27 C30 -163.5(15) . . . . ?
C24 C23 C27 C28' 131.7(12) . . . . ?
C24 C23 C27 C29' 3.3(14) . . . . ?
C24 C23 C27 C30' -109.5(12) . . . . ?
C24 C25 C26 O1 -169.8(8) . . . . ?
C24 C25 C26 C21 1.7(12) . . . . ?
C26 O1 C31 C32 -163.2(7) . . . . ?
C26 C21 C22 C23 -2.2(12) . . . . ?
C27 C23 C24 C25 -170.7(8) . . . . ?
C31 O1 C26 C21 66.0(10) . . . . ?
C31 O1 C26 C25 -123.2(8) . . . . ?
C31 C32 C33 C34 174.3(8) . . . . ?
C32 C33 C34 C35 172.6(7) . . . . ?
C33 C34 C35 O2 -74.2(9) . . . . ?
C35 O2 C36 C37 -0.7(11) . . . . ?
C35 O2 C36 C41 -178.8(6) . . . . ?
C36 O2 C35 C34 -160.7(7) . . . . ?
C36 C37 C38 C39 6.1(12) . . . . ?
C37 C36 C41 C10 -176.0(6) . . . . ?
C37 C36 C41 C40 2.9(11) . . . . ?
C37 C38 C39 C40 -5.6(12) . . . . ?
C37 C38 C39 C42 178.0(8) . . . . ?
C38 C39 C40 C41 3.5(11) . . . . ?
C38 C39 C42 C43 -114.6(10) . . . . ?
C38 C39 C42 C44 122.2(10) . . . . ?
C38 C39 C42 C45 4.2(15) . . . . ?
C39 C40 C41 C10 176.3(7) . . . . ?
C39 C40 C41 C36 -2.5(11) . . . . ?
C40 C39 C42 C43 69.2(12) . . . . ?
C40 C39 C42 C44 -54.0(11) . . . . ?
C40 C39 C42 C45 -172.0(9) . . . . ?
C41 C10 C11 N3 -161.0(7) . . . . ?
C41 C10 C11 C12 34.4(11) . . . . ?
C41 C36 C37 C38 -4.3(10) . . . . ?
C42 C39 C40 C41 -179.7(8) . . . . ?
C46 C15 C16 N4 169.3(7) . . . . ?
C46 C15 C16 C17 -22.5(12) . . . . ?
C46 C47 C48 C49 11.6(11) . . . . ?
C46 C47 C48 C52 174.7(6) . . . . ?
C47 C46 C51 O3 178.1(6) . . . . ?
C47 C46 C51 C50 6.0(11) . . . . ?
C47 C48 C49 C50 -10.7(12) . . . . ?
C47 C48 C52 C53 1.4(14) . . . . ?
C47 C48 C52 C54 -126.1(13) . . . . ?
C47 C48 C52 C55 117.9(12) . . . . ?
C47 C48 C52 C53' 42.0(15) . . . . ?
C47 C48 C52 C54' -72.9(14) . . . . ?
C47 C48 C52 C55' 169.8(15) . . . . ?
C48 C49 C50 C51 7.5(13) . . . . ?
C49 C48 C52 C53 163.0(13) . . . . ?
C49 C48 C52 C54 35.5(14) . . . . ?
C49 C48 C52 C55 -80.5(13) . . . . ?
C49 C48 C52 C53' -156.4(14) . . . . ?
C49 C48 C52 C54' 88.6(14) . . . . ?
C49 C48 C52 C55' -28.7(15) . . . . ?
C49 C50 C51 O3 -176.9(7) . . . . ?
C49 C50 C51 C46 -4.6(12) . . . . ?
C51 O3 C56 C57 -160.8(6) . . . . ?
C51 C46 C47 C48 -9.9(11) . . . . ?
C52 C48 C49 C50 -173.2(7) . . . . ?
C56 O3 C51 C46 71.5(10) . . . . ?
C56 O3 C51 C50 -116.4(8) . . . . ?
C56 C57 C58 C59 163.7(8) . . . . ?
C57 C58 C59 C60 176.8(8) . . . . ?
C58 C59 C60 O4 -69.6(12) . . . . ?
C60 O4 C61 C62 -9.9(15) . . . . ?
C60 O4 C61 C66 177.9(10) . . . . ?
C61 O4 C60 C59 -154.4(8) . . . . ?
C61 C62 C63 C64 -1.3(13) . . . . ?
C62 C61 C66 C5 -168.8(8) . . . . ?
C62 C61 C66 C65 -0.4(14) . . . . ?
C62 C63 C64 C65 7.0(14) . . . . ?
C62 C63 C64 C67 179.1(7) . . . . ?
C63 C64 C65 C66 -9.3(12) . . . . ?
C63 C64 C67 C68 8.7(11) . . . . ?
C63 C64 C67 C69 131.7(10) . . . . ?
C63 C64 C67 C70 -110.8(10) . . . . ?
C63 C64 C67 C68' -42(2) . . . . ?
C63 C64 C67 C69' 78(2) . . . . ?
C63 C64 C67 C70' -163(2) . . . . ?
C64 C65 C66 C5 174.1(7) . . . . ?
C64 C65 C66 C61 6.0(12) . . . . ?
C65 C64 C67 C68 -179.0(7) . . . . ?
C65 C64 C67 C69 -56.0(9) . . . . ?
C65 C64 C67 C70 61.6(9) . . . . ?
C65 C64 C67 C68' 130(2) . . . . ?
C65 C64 C67 C69' -110(2) . . . . ?
C65 C64 C67 C70' 9(2) . . . . ?
C66 C5 C6 N2 156.7(8) . . . . ?
C66 C5 C6 C7 -28.9(14) . . . . ?
C66 C61 C62 C63 -2.2(13) . . . . ?
C67 C64 C65 C66 178.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#==============================================================================
# Start Validation Reply Form
#=============================================================================
_vrf_PLAT026_DL5TtPP             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        19% Check
RESPONSE: The crystal is small and weakly diffracting, which result in low
intensity.
;
_vrf_PLAT990_DL5TtPP             
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: This is due to PLATON SQUEEZE use.
;
_vrf_RINTA01_DL5TtPP             
;
PROBLEM: The value of Rint is greater than 0.18          Rint given   0.216
RESPONSE: The crystal is small and weakly diffracting, which result in low
intensity and a high Rint value.
;
_vrf_PLAT020_DL5TtPP             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.216 Report
RESPONSE: The crystal is small and weakly diffracting, which result in low
intensity and a high Rint value.
;
_vrf_PLAT049_DL5TtPP             
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9506 Check
RESPONSE: The low density is due to a void space in the crystal.
;
_vrf_PLAT082_DL5TtPP             
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The crystal is small and weakly diffracting, which result in 
challenges for modelling the disordered solvent molecues, thus lead to a high
R1 and wR2 value.
;
_vrf_PLAT084_DL5TtPP             
;
PROBLEM:  High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: The crystal is small and weakly diffracting, which result in 
challenges for modelling the disordered solvent molecues, thus lead to a high
R1 and wR2 value.
;
_vrf_PLAT230_DL5TtPP             
;
PROBLEM: Hirshfeld Test Diff for   N1       --C1        . 
RESPONSE: This error is due to the weak diffraction and low intensity of the data,
the assignment of atoms are verified by spectroscopy methods such as NMR and MS. 
;
_vrf_PLAT234_DL5TtPP             
;
PROBLEM: Large Hirshfeld Difference C27      --C30
RESPONSE: This error is due to the weak diffraction and low intensity of the data,
the assignment of atoms are verified by spectroscopy methods such as NMR and MS.
;
_vrf_PLAT242_DL5TtPP             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C52 Check
RESPONSE: This error is due to the weak diffraction and low intensity of the data.
;
_vrf_PLAT340_DL5TtPP             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01311 Ang.
RESPONSE: This error is due to the weak diffraction and low intensity of the data.
;
_vrf_PLAT413_DL5TtPP             
;
PROBLEM: Short Inter XH3 .. XHn     H13      ..H29B             1.96 Ang.
RESPONSE: The void is generated by the packing of large porphyrin molecue.
;
#==============================================================================
# End Validation Reply Form
#==============================================================================



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_oDL2cTtPP
_database_code_depnum_ccdc_archive 'CCDC 1811202'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        oDL2cTtPP
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C64H66N4O4
_chemical_formula_sum            'C64 H66 N4 O4'
_chemical_formula_weight         955.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'

_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'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   18.3696(16)
_cell_length_b                   18.3696(16)
_cell_length_c                   21.910(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7393.5(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6435
_cell_measurement_theta_min      2.7451
_cell_measurement_theta_max      50.0

_exptl_crystal_description       Bloc
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.858
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.053
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9889
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  BRUKER-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6435
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.568
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_full        25.002
_diffrn_measured_fraction_theta_max 1.168
_diffrn_measured_fraction_theta_full 1.239
_diffrn_reflns_Laue_measured_fraction_max 1.168
_diffrn_reflns_Laue_measured_fraction_full 1.239
_diffrn_reflns_point_group_measured_fraction_max 1.052
_diffrn_reflns_point_group_measured_fraction_full 1.119
_reflns_number_total             6435
_reflns_number_gt                2653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     0.928
_reflns_Friedel_fraction_full    0.993

_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.049 0.046 -0.058 3321 903 ' '
_platon_squeeze_details          
;
?
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1975P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 904 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.3(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6435
_refine_ls_number_parameters     373
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.1849
_refine_ls_R_factor_gt           0.1274
_refine_ls_wR_factor_ref         0.3176
_refine_ls_wR_factor_gt          0.2902
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5078(3) 0.1045(3) 0.2182(3) 0.0818(17) Uani 1 1 d . U . . .
N2 N 0.6141(3) -0.0067(4) 0.2049(2) 0.0733(16) Uani 1 1 d . . . . .
H2A H 0.572738 -0.002214 0.222947 0.088 Uiso 1 1 calc R U . . .
O1 O 0.5711(3) -0.2253(4) 0.1158(3) 0.1144(19) Uani 1 1 d . U . . .
O2 O 0.4140(3) -0.2181(3) 0.1108(3) 0.1039(17) Uani 1 1 d . U . . .
C1 C 0.4505(4) 0.1502(5) 0.2258(3) 0.0800(19) Uani 1 1 d . U . . .
C2 C 0.4799(6) 0.2202(5) 0.2469(4) 0.095(2) Uani 1 1 d . . . . .
H2 H 0.453497 0.260546 0.259865 0.114 Uiso 1 1 calc R U . . .
C3 C 0.5537(5) 0.2142(6) 0.2435(4) 0.091(2) Uani 1 1 d . . . . .
H3 H 0.587318 0.249986 0.253841 0.109 Uiso 1 1 calc R U . . .
C4 C 0.5694(4) 0.1455(5) 0.2222(3) 0.0737(19) Uani 1 1 d . . . . .
C5 C 0.6342(5) 0.1217(5) 0.1963(3) 0.086(2) Uani 1 1 d . . . . .
C6 C 0.6576(4) 0.0485(6) 0.1866(3) 0.083(2) Uani 1 1 d . . . . .
C7 C 0.7204(4) 0.0177(6) 0.1619(4) 0.088(2) Uani 1 1 d . . . . .
H7 H 0.759614 0.043400 0.145948 0.106 Uiso 1 1 calc R U . . .
C8 C 0.7153(5) -0.0510(6) 0.1646(4) 0.096(3) Uani 1 1 d . . . . .
H8 H 0.750752 -0.083857 0.151924 0.115 Uiso 1 1 calc R U . . .
C9 C 0.6466(4) -0.0698(5) 0.1900(3) 0.076(2) Uani 1 1 d . . . . .
C10 C 0.6198(4) -0.1403(5) 0.2060(3) 0.080(2) Uani 1 1 d . . . . .
C11 C 0.6590(4) -0.2074(5) 0.1883(4) 0.097(3) Uani 1 1 d . . . . .
C12 C 0.7233(4) -0.2301(5) 0.2189(5) 0.098(3) Uani 1 1 d . . . . .
H12 H 0.743372 -0.200259 0.248803 0.118 Uiso 1 1 calc R U . . .
C13 C 0.7568(5) -0.2954(6) 0.2054(6) 0.123(3) Uani 1 1 d . U . . .
C14 C 0.7268(6) -0.3367(7) 0.1587(5) 0.133(4) Uani 1 1 d . . . . .
H14 H 0.749072 -0.380382 0.148011 0.159 Uiso 1 1 calc R U . . .
C15 C 0.6667(6) -0.3160(6) 0.1282(5) 0.112(3) Uani 1 1 d . . . . .
H15 H 0.649238 -0.344214 0.096108 0.135 Uiso 1 1 calc R U . . .
C16 C 0.6311(4) -0.2532(5) 0.1445(4) 0.090(2) Uani 1 1 d . . . . .
C17 C 0.8283(7) -0.3155(8) 0.2435(7) 0.152(3) Uani 1 1 d . U . . .
C18 C 0.8076(10) -0.3375(10) 0.3082(8) 0.211(6) Uani 1 1 d . U . . .
H18A H 0.775201 -0.378424 0.306792 0.316 Uiso 1 1 calc R U . . .
H18B H 0.850720 -0.350450 0.330467 0.316 Uiso 1 1 calc R U . . .
H18C H 0.783913 -0.297423 0.328099 0.316 Uiso 1 1 calc R U . . .
C19 C 0.8656(8) -0.3796(10) 0.2141(10) 0.233(7) Uani 1 1 d . U . . .
H19A H 0.831019 -0.418135 0.208182 0.350 Uiso 1 1 calc R U . . .
H19B H 0.885220 -0.365141 0.175314 0.350 Uiso 1 1 calc R U . . .
H19C H 0.904291 -0.396307 0.239974 0.350 Uiso 1 1 calc R U . . .
C20 C 0.8766(7) -0.2540(10) 0.2543(8) 0.190(5) Uani 1 1 d . U . . .
H20A H 0.849756 -0.215114 0.273081 0.286 Uiso 1 1 calc R U . . .
H20B H 0.915528 -0.268690 0.280880 0.286 Uiso 1 1 calc R U . . .
H20C H 0.896457 -0.237525 0.216220 0.286 Uiso 1 1 calc R U . . .
C21 C 0.5233(14) -0.296(2) 0.1062(19) 0.109(5) Uani 0.38(3) 1 d . U P A 1
H21A H 0.508316 -0.318006 0.144456 0.130 Uiso 0.38(3) 1 calc R U P A 1
H21B H 0.547275 -0.331972 0.080736 0.130 Uiso 0.38(3) 1 calc R U P A 1
C21A C 0.5225(8) -0.2600(14) 0.0740(11) 0.107(4) Uani 0.62(3) 1 d . U P A 2
H21C H 0.514968 -0.227252 0.039827 0.129 Uiso 0.62(3) 1 calc R U P A 2
H21D H 0.546492 -0.303088 0.058233 0.129 Uiso 0.62(3) 1 calc R U P A 2
C22 C 0.4539(17) -0.254(2) 0.0699(18) 0.107(5) Uani 0.38(3) 1 d . U P A 1
H22A H 0.472953 -0.220222 0.039814 0.128 Uiso 0.38(3) 1 calc R U P A 1
H22B H 0.424033 -0.289619 0.048963 0.128 Uiso 0.38(3) 1 calc R U P A 1
C22A C 0.4531(10) -0.2811(12) 0.0963(12) 0.107(4) Uani 0.62(3) 1 d . U P A 2
H22C H 0.427355 -0.308925 0.065549 0.129 Uiso 0.62(3) 1 calc R U P A 2
H22D H 0.458697 -0.311295 0.132347 0.129 Uiso 0.62(3) 1 calc R U P A 2
C23 C 0.3402(4) -0.2319(5) 0.1349(4) 0.097(2) Uani 1 1 d . U . . .
C24 C 0.3153(4) -0.1845(5) 0.1749(4) 0.093(2) Uani 1 1 d . U . . .
C25 C 0.2441(5) -0.1912(6) 0.1962(5) 0.114(3) Uani 1 1 d . U . . .
H25 H 0.227602 -0.157190 0.224362 0.137 Uiso 1 1 calc R U . . .
C26 C 0.1980(5) -0.2437(7) 0.1786(6) 0.139(3) Uani 1 1 d D U . . .
C27 C 0.2288(6) -0.2936(6) 0.1353(6) 0.135(3) Uani 1 1 d . U . . .
H27 H 0.199417 -0.330320 0.119545 0.162 Uiso 1 1 calc R U . . .
C28 C 0.3003(5) -0.2895(6) 0.1159(5) 0.122(3) Uani 1 1 d . U . . .
H28 H 0.320209 -0.324980 0.090708 0.147 Uiso 1 1 calc R U . . .
C29 C 0.1206(5) -0.2519(8) 0.1987(6) 0.172(4) Uani 1 1 d D U . . .
C30 C 0.0731(9) -0.2422(15) 0.1420(8) 0.175(7) Uani 0.625(16) 1 d D U P B 1
H30A H 0.022804 -0.247107 0.153117 0.262 Uiso 0.625(16) 1 calc R U P B 1
H30B H 0.081267 -0.194771 0.124983 0.262 Uiso 0.625(16) 1 calc R U P B 1
H30C H 0.085486 -0.278678 0.112412 0.262 Uiso 0.625(16) 1 calc R U P B 1
C31 C 0.0986(9) -0.1947(13) 0.2458(11) 0.189(7) Uani 0.625(16) 1 d D U P B 1
H31A H 0.048681 -0.202068 0.257298 0.283 Uiso 0.625(16) 1 calc R U P B 1
H31B H 0.129077 -0.198997 0.281159 0.283 Uiso 0.625(16) 1 calc R U P B 1
H31C H 0.104050 -0.146990 0.228454 0.283 Uiso 0.625(16) 1 calc R U P B 1
C32 C 0.1177(12) -0.3319(10) 0.2195(16) 0.227(9) Uani 0.625(16) 1 d D U P B 1
H32A H 0.069537 -0.343211 0.233642 0.341 Uiso 0.625(16) 1 calc R U P B 1
H32B H 0.129887 -0.363080 0.185875 0.341 Uiso 0.625(16) 1 calc R U P B 1
H32C H 0.151906 -0.339371 0.252082 0.341 Uiso 0.625(16) 1 calc R U P B 1
C30A C 0.0719(19) -0.1850(15) 0.190(2) 0.216(10) Uani 0.375(16) 1 d D U P B 2
H30D H 0.023674 -0.195745 0.204371 0.325 Uiso 0.375(16) 1 calc R U P B 2
H30E H 0.091424 -0.144882 0.213004 0.325 Uiso 0.375(16) 1 calc R U P B 2
H30F H 0.070114 -0.172310 0.147649 0.325 Uiso 0.375(16) 1 calc R U P B 2
C31A C 0.138(2) -0.265(2) 0.2653(9) 0.192(10) Uani 0.375(16) 1 d D U P B 2
H31D H 0.094034 -0.272089 0.287766 0.289 Uiso 0.375(16) 1 calc R U P B 2
H31E H 0.168245 -0.307728 0.268913 0.289 Uiso 0.375(16) 1 calc R U P B 2
H31F H 0.163989 -0.223803 0.281389 0.289 Uiso 0.375(16) 1 calc R U P B 2
C32A C 0.090(2) -0.3214(17) 0.1688(18) 0.202(10) Uani 0.375(16) 1 d D U P B 2
H32D H 0.040351 -0.328082 0.180944 0.304 Uiso 0.375(16) 1 calc R U P B 2
H32E H 0.092631 -0.316849 0.125183 0.304 Uiso 0.375(16) 1 calc R U P B 2
H32F H 0.118362 -0.362677 0.181553 0.304 Uiso 0.375(16) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.357(9) . ?
N1 C4 1.364(9) . ?
N2 C9 1.344(9) . ?
N2 C6 1.353(9) . ?
O1 C16 1.369(10) . ?
O1 C21A 1.429(16) . ?
O1 C21 1.58(3) . ?
O2 C22 1.33(3) . ?
O2 C22A 1.399(19) . ?
O2 C23 1.476(10) . ?
C1 C10 1.374(10) 6_544 ?
C1 C2 1.470(11) . ?
C2 C3 1.361(11) . ?
C3 C4 1.376(11) . ?
C4 C5 1.389(11) . ?
C5 C6 1.426(12) . ?
C5 C24 1.554(11) 6_544 ?
C6 C7 1.394(11) . ?
C7 C8 1.267(11) . ?
C8 C9 1.422(11) . ?
C9 C10 1.430(11) . ?
C10 C11 1.478(11) . ?
C11 C16 1.376(11) . ?
C11 C12 1.422(12) . ?
C12 C13 1.380(12) . ?
C13 C14 1.390(15) . ?
C13 C17 1.599(17) . ?
C14 C15 1.345(14) . ?
C15 C16 1.373(12) . ?
C17 C20 1.457(19) . ?
C17 C19 1.507(17) . ?
C17 C18 1.52(2) . ?
C21 C22 1.69(7) . ?
C21A C22A 1.42(3) . ?
C23 C24 1.318(11) . ?
C23 C28 1.352(12) . ?
C24 C25 1.393(11) . ?
C25 C26 1.340(13) . ?
C26 C27 1.435(15) . ?
C26 C29 1.497(10) . ?
C27 C28 1.381(14) . ?
C29 C31A 1.514(12) . ?
C29 C31 1.527(11) . ?
C29 C30 1.528(11) . ?
C29 C30A 1.532(12) . ?
C29 C32 1.540(11) . ?
C29 C32A 1.541(12) . ?

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
C1 N1 C4 107.0(6) . . ?
C9 N2 C6 108.2(7) . . ?
C16 O1 C21A 129.1(11) . . ?
C16 O1 C21 101.6(16) . . ?
C22 O2 C23 131.4(16) . . ?
C22A O2 C23 114.3(11) . . ?
N1 C1 C10 127.4(8) . 6_544 ?
N1 C1 C2 107.2(7) . . ?
C10 C1 C2 124.1(8) 6_544 . ?
C3 C2 C1 106.1(8) . . ?
C2 C3 C4 107.6(8) . . ?
N1 C4 C3 110.8(7) . . ?
N1 C4 C5 120.7(8) . . ?
C3 C4 C5 127.4(7) . . ?
C4 C5 C6 128.1(7) . . ?
C4 C5 C24 113.6(7) . 6_544 ?
C6 C5 C24 118.3(7) . 6_544 ?
N2 C6 C7 107.4(8) . . ?
N2 C6 C5 118.9(7) . . ?
C7 C6 C5 133.7(8) . . ?
C8 C7 C6 109.1(8) . . ?
C7 C8 C9 109.0(8) . . ?
N2 C9 C8 106.3(8) . . ?
N2 C9 C10 124.7(7) . . ?
C8 C9 C10 128.4(8) . . ?
C1 C10 C9 121.4(7) 6_544 . ?
C1 C10 C11 115.5(8) 6_544 . ?
C9 C10 C11 121.6(7) . . ?
C16 C11 C12 117.3(8) . . ?
C16 C11 C10 120.8(8) . . ?
C12 C11 C10 121.8(8) . . ?
C13 C12 C11 121.7(9) . . ?
C12 C13 C14 117.1(10) . . ?
C12 C13 C17 117.1(10) . . ?
C14 C13 C17 125.8(10) . . ?
C15 C14 C13 122.5(11) . . ?
C14 C15 C16 119.9(9) . . ?
O1 C16 C15 125.3(8) . . ?
O1 C16 C11 113.0(8) . . ?
C15 C16 C11 121.3(8) . . ?
C20 C17 C19 113.5(13) . . ?
C20 C17 C18 101.9(13) . . ?
C19 C17 C18 107.8(14) . . ?
C20 C17 C13 114.0(11) . . ?
C19 C17 C13 109.3(11) . . ?
C18 C17 C13 110.0(11) . . ?
O1 C21 C22 96(3) . . ?
C22A C21A O1 117.5(19) . . ?
O2 C22 C21 109(3) . . ?
O2 C22A C21A 108(2) . . ?
C24 C23 C28 122.2(8) . . ?
C24 C23 O2 116.3(7) . . ?
C28 C23 O2 121.5(8) . . ?
C23 C24 C25 119.4(8) . . ?
C23 C24 C5 118.9(7) . 6_544 ?
C25 C24 C5 121.7(8) . 6_544 ?
C26 C25 C24 124.1(10) . . ?
C25 C26 C27 113.6(9) . . ?
C25 C26 C29 126.0(11) . . ?
C27 C26 C29 120.4(10) . . ?
C28 C27 C26 122.8(9) . . ?
C23 C28 C27 117.7(9) . . ?
C26 C29 C31A 95.5(16) . . ?
C26 C29 C31 112.5(10) . . ?
C26 C29 C30 106.9(11) . . ?
C31 C29 C30 108.5(11) . . ?
C26 C29 C30A 116.0(19) . . ?
C31A C29 C30A 111.9(16) . . ?
C26 C29 C32 102.5(12) . . ?
C31 C29 C32 116.6(13) . . ?
C30 C29 C32 109.4(12) . . ?
C26 C29 C32A 107.6(15) . . ?
C31A C29 C32A 110.8(15) . . ?
C30A C29 C32A 113.6(15) . . ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.107


# start Validation Reply Form
_vrf_PLAT340_oDL2cTtPP           
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.01428 Ang.  
RESPONSE: This is due to disorder of some carbon atoms
;
_vrf_PLAT930_oDL2cTtPP           
;
PROBLEM:  FCF-based   Twin Law ( 3 0 1)[ 4 0 1] Est.d BASF       0.77 Check 
RESPONSE: This is due to crystal twin.
;
_vrf_PLAT990_oDL2cTtPP           
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: This is due to PLATON SQUEEZE use.
;
# END Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform, methanol'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_oDL5cTtPP
_database_code_depnum_ccdc_archive 'CCDC 1811205'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_audit_creation_date             2016-09-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        oDL5cTtPP
_chemical_formula_moiety         'C H Cl3, 2(C70 H78 N4 O4)'
_chemical_formula_sum            'C141 H157 Cl3 N8 O8'
_chemical_formula_weight         2198.09
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.6212(4)
_cell_length_b                   31.4079(12)
_cell_length_c                   25.8937(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12704.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14810
_cell_measurement_temperature    124(3)
_cell_measurement_theta_max      69.6140
_cell_measurement_theta_min      3.2770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            94583
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.814
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      124(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   14.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega   15.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282   37.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega   41.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282   57.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   22.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282  -37.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   21.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282  -37.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega   -6.00   19.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   -3.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282  -99.0000   30.0000 73

#__ type_ start__ end____ width___ exp.time_
  8 omega   61.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282 -125.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   59.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282  -99.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   10.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282 -114.0000  162.0000 75

#__ type_ start__ end____ width___ exp.time_
 11 omega   45.00  114.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 69

#__ type_ start__ end____ width___ exp.time_
 12 omega   89.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   57.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   51.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 15 omega   52.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000  -90.0000 126

#__ type_ start__ end____ width___ exp.time_
 16 omega  151.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   85.00  175.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   37.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
 18 omega   64.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   43.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
 21 omega   42.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 22 omega   44.00  136.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282   37.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 24 omega   41.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 25 omega   38.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 26 omega   40.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 27 omega   90.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 28 omega   42.00  136.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
 29 omega   58.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282   57.0000  150.0000 47

#__ type_ start__ end____ width___ exp.time_
 30 omega   37.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000  150.0000 44

#__ type_ start__ end____ width___ exp.time_
 31 omega   19.00   45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282   57.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega  -19.00    8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282  -37.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 33 omega  -21.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282    0.0000  -30.0000 129

#__ type_ start__ end____ width___ exp.time_
 34 omega   29.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282 -125.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 35 omega   31.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282 -125.0000  -30.0000 51

#__ type_ start__ end____ width___ exp.time_
 36 omega   -4.00   50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282  -99.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
 37 omega   -6.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282  -37.0000 -150.0000 60

#__ type_ start__ end____ width___ exp.time_
 38 omega  -32.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7282  -77.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
 39 omega  -90.00  -47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000 -180.0000 43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0465232000
_diffrn_orient_matrix_UB_12      0.0425975000
_diffrn_orient_matrix_UB_13      0.0092391000
_diffrn_orient_matrix_UB_21      0.0869587000
_diffrn_orient_matrix_UB_22      0.0226903000
_diffrn_orient_matrix_UB_23      0.0054530000
_diffrn_orient_matrix_UB_31      0.0007024000
_diffrn_orient_matrix_UB_32      0.0088043000
_diffrn_orient_matrix_UB_33      -0.0585059000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                13569
_reflns_number_total             22444
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(5)
_refine_ls_extinction_coef       0.00023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         22444
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1285P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2486
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.57(5) 0.43(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H94-H98B
 2.2 with sigma of 0.02
4. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C98A)=Sof(H98D)=Sof(H98E)=
 Sof(H98F)=Sof(C99A)=Sof(H99D)=Sof(H99E)=Sof(H99F)=1-FVAR(1)
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(2)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C141(H141)
5.b Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C70(H70A,H70B), C131(H13D,H13E), C132(H13F,H13G), C133(H13H,H13I), C134(H13J,
 H13K), C135(H13L,H13M), C136(H13N,H13O), C137(H13P,H13Q), C138(H13R,H13S),
 C139(H13T,H13U), C140(H14A,H14B)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C3(H3A), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C18(H18),
  C19(H19), C22(H22), C24(H24), C25(H25), C33(H33), C34(H34), C36(H36),
 C43(H43), C44(H44), C46(H46), C53(H53), C54(H54), C56(H56), N5(H5), N7(H7),
 C73(H73), C74(H74), C78(H78), C79(H79), C83(H83), C84(H84), C88(H88), C89(H89),
  C93(H93), C94(H94), C96(H96), C103(H103), C104(H104), C106(H106), C113(H113),
 C114(H114), C116(H116), C123(H123), C124(H124), C126(H126)
5.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,H37B,
 H37C), C37A(H37D,H37E,H37F), C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F),
 C40(H40A,H40B,H40C), C40A(H40D,H40E,H40F), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C1A(H1AA,H1AB,H1AC), C98(H98A,H98B,H98C), C98A(H98D,H98E,H98F),
 C99(H99A,H99B,H99C), C99A(H99D,H99E,H99F), C100(H10A,H10B,H10C), C108(H10D,
 H10E,H10F), C109(H10G,H10H,H10I), C110(H11A,H11B,H11C), C118(H11D,H11E,H11F),
 C119(H11G,H11H,H11I), C120(H12A,H12B,H12C), C128(H12D,H12E,H12F), C129(H12G,
 H12H,H12I), C130(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.7756(3) 0.49787(18) 0.2470(2) 0.184(2) Uani 1 1 d . . . . .
Cl2 Cl 0.7427(4) 0.48649(17) 0.3546(2) 0.178(2) Uani 1 1 d . . . . .
Cl3 Cl 0.8071(3) 0.41676(17) 0.29504(19) 0.1574(18) Uani 1 1 d . . . . .
C141 C 0.7418(8) 0.4615(4) 0.2936(5) 0.101(4) Uani 1 1 d . . . . .
H141 H 0.6832 0.4526 0.2856 0.121 Uiso 1 1 calc R . . . .
O1 O 0.6548(4) 0.3477(2) 0.2241(2) 0.0603(15) Uani 1 1 d . . . . .
O2 O 0.7981(3) 0.2877(2) 0.5003(2) 0.0622(16) Uani 1 1 d . . . . .
O3 O 0.7287(3) 0.13141(19) 0.4553(2) 0.0579(16) Uani 1 1 d . . . . .
O4 O 0.5544(4) 0.1892(2) 0.1916(2) 0.0639(17) Uani 1 1 d . . . . .
N1 N 0.5699(3) 0.32239(19) 0.3895(2) 0.0400(14) Uani 1 1 d . . . . .
H1 H 0.5470 0.2977 0.3854 0.048 Uiso 1 1 calc R . . . .
N2 N 0.5869(3) 0.24085(19) 0.4433(2) 0.0384(14) Uani 1 1 d . . . . .
N3 N 0.5066(3) 0.19585(19) 0.3586(2) 0.0377(14) Uani 1 1 d . . . . .
H3 H 0.5127 0.2222 0.3670 0.045 Uiso 1 1 calc R . . . .
N4 N 0.4937(4) 0.27625(19) 0.3029(2) 0.0387(14) Uani 1 1 d . . . . .
C1 C 0.5400(4) 0.3519(2) 0.3034(3) 0.0413(18) Uani 1 1 d . . . . .
C2 C 0.5702(4) 0.3544(2) 0.3533(3) 0.0415(18) Uani 1 1 d . . . . .
C3 C 0.6123(5) 0.3910(3) 0.3767(3) 0.048(2) Uani 1 1 d . . . . .
H3A H 0.6201 0.4175 0.3615 0.058 Uiso 1 1 calc R . . . .
C4 C 0.6376(5) 0.3794(3) 0.4244(3) 0.0471(19) Uani 1 1 d . . . . .
H4 H 0.6670 0.3966 0.4477 0.056 Uiso 1 1 calc R . . . .
C5 C 0.6117(4) 0.3359(2) 0.4333(3) 0.0390(17) Uani 1 1 d . . . . .
C6 C 0.6332(4) 0.3108(2) 0.4755(3) 0.0418(18) Uani 1 1 d . . . . .
C7 C 0.6176(4) 0.2673(2) 0.4807(3) 0.0413(18) Uani 1 1 d . . . . .
C8 C 0.6356(4) 0.2427(2) 0.5278(3) 0.0421(18) Uani 1 1 d . . . . .
H8 H 0.6558 0.2533 0.5591 0.051 Uiso 1 1 calc R . . . .
C9 C 0.6173(4) 0.2023(3) 0.5170(3) 0.0444(19) Uani 1 1 d . . . . .
H9 H 0.6216 0.1794 0.5396 0.053 Uiso 1 1 calc R . . . .
C10 C 0.5892(4) 0.2002(2) 0.4630(3) 0.0371(17) Uani 1 1 d . . . . .
C11 C 0.5658(4) 0.1629(2) 0.4372(3) 0.0413(18) Uani 1 1 d . . . . .
C12 C 0.5290(4) 0.1617(2) 0.3879(3) 0.0381(17) Uani 1 1 d . . . . .
C13 C 0.5064(5) 0.1237(2) 0.3598(3) 0.0453(19) Uani 1 1 d . . . . .
H13 H 0.5145 0.0958 0.3710 0.054 Uiso 1 1 calc R . . . .
C14 C 0.4717(5) 0.1356(2) 0.3147(3) 0.0444(19) Uani 1 1 d . . . . .
H14 H 0.4510 0.1176 0.2891 0.053 Uiso 1 1 calc R . . . .
C15 C 0.4724(4) 0.1810(2) 0.3131(3) 0.0384(17) Uani 1 1 d . . . . .
C16 C 0.4470(4) 0.2059(2) 0.2709(3) 0.0387(17) Uani 1 1 d . . . . .
C17 C 0.4563(4) 0.2498(2) 0.2666(3) 0.0400(17) Uani 1 1 d . . . . .
C18 C 0.4361(4) 0.2750(2) 0.2210(3) 0.0404(17) Uani 1 1 d . . . . .
H18 H 0.4081 0.2654 0.1915 0.048 Uiso 1 1 calc R . . . .
C19 C 0.4653(5) 0.3145(2) 0.2296(3) 0.0423(18) Uani 1 1 d . . . . .
H19 H 0.4623 0.3371 0.2065 0.051 Uiso 1 1 calc R . . . .
C20 C 0.5022(4) 0.3160(2) 0.2806(3) 0.0405(17) Uani 1 1 d . . . . .
C21 C 0.5545(5) 0.3892(3) 0.2684(3) 0.050(2) Uani 1 1 d . . . . .
C22 C 0.5121(5) 0.4281(3) 0.2746(3) 0.052(2) Uani 1 1 d . . . . .
H22 H 0.4735 0.4303 0.3018 0.062 Uiso 1 1 calc R . . . .
C23 C 0.5227(6) 0.4629(3) 0.2440(4) 0.059(2) Uani 1 1 d . . . . .
C24 C 0.5812(7) 0.4571(4) 0.2038(4) 0.074(3) Uani 1 1 d . . . . .
H24 H 0.5896 0.4796 0.1809 0.089 Uiso 1 1 calc R . . . .
C25 C 0.6273(6) 0.4202(3) 0.1958(4) 0.067(3) Uani 1 1 d . . . . .
H25 H 0.6669 0.4185 0.1690 0.080 Uiso 1 1 calc R . . . .
C26 C 0.6140(5) 0.3861(3) 0.2277(3) 0.055(2) Uani 1 1 d . . . . .
C27 C 0.4760(7) 0.5053(3) 0.2534(4) 0.073(3) Uani 1 1 d . . . . .
C28 C 0.4489(9) 0.5255(3) 0.2019(4) 0.096(4) Uani 1 1 d . . . . .
H28A H 0.4989 0.5320 0.1818 0.144 Uiso 1 1 calc GR . . . .
H28B H 0.4176 0.5512 0.2085 0.144 Uiso 1 1 calc GR . . . .
H28C H 0.4134 0.5060 0.1832 0.144 Uiso 1 1 calc GR . . . .
C29 C 0.5371(8) 0.5383(3) 0.2804(4) 0.087(4) Uani 1 1 d . . . . .
H29A H 0.5549 0.5273 0.3133 0.131 Uiso 1 1 calc GR . . . .
H29B H 0.5072 0.5647 0.2854 0.131 Uiso 1 1 calc GR . . . .
H29C H 0.5864 0.5431 0.2591 0.131 Uiso 1 1 calc GR . . . .
C30 C 0.3983(7) 0.4996(3) 0.2871(5) 0.089(4) Uani 1 1 d . . . . .
H30A H 0.3586 0.4807 0.2704 0.134 Uiso 1 1 calc GR . . . .
H30B H 0.3714 0.5267 0.2927 0.134 Uiso 1 1 calc GR . . . .
H30C H 0.4152 0.4877 0.3197 0.134 Uiso 1 1 calc GR . . . .
C31 C 0.6818(5) 0.3328(3) 0.5189(3) 0.051(2) Uani 1 1 d . . . . .
C32 C 0.7663(5) 0.3195(3) 0.5294(4) 0.060(2) Uani 1 1 d . . . . .
C33 C 0.8084(6) 0.3408(3) 0.5699(4) 0.074(3) Uani 1 1 d . . . . .
H33 H 0.8634 0.3324 0.5791 0.088 Uiso 1 1 calc R . . . .
C34 C 0.7702(8) 0.3737(3) 0.5960(4) 0.075(3) Uani 1 1 d . . . . .
H34 H 0.8013 0.3875 0.6217 0.090 Uiso 1 1 calc R . . . .
C35 C 0.6877(7) 0.3874(3) 0.5860(4) 0.065(3) Uani 1 1 d . . . . .
C36 C 0.6446(6) 0.3657(3) 0.5466(3) 0.053(2) Uani 1 1 d . . . . .
H36 H 0.5887 0.3736 0.5388 0.064 Uiso 1 1 calc R . . . .
C37 C 0.5734(12) 0.4038(5) 0.6442(6) 0.098(6) Uani 0.780(18) 1 d . . P A 1
H37A H 0.5407 0.3855 0.6220 0.148 Uiso 0.780(18) 1 calc GR . P A 1
H37B H 0.5373 0.4261 0.6572 0.148 Uiso 0.780(18) 1 calc GR . P A 1
H37C H 0.5959 0.3876 0.6725 0.148 Uiso 0.780(18) 1 calc GR . P A 1
C37A C 0.635(4) 0.4174(15) 0.6715(18) 0.081(18) Uani 0.220(18) 1 d . . P A 2
H37D H 0.6075 0.3906 0.6783 0.122 Uiso 0.220(18) 1 calc GR . P A 2
H37E H 0.5996 0.4400 0.6848 0.122 Uiso 0.220(18) 1 calc GR . P A 2
H37F H 0.6896 0.4181 0.6881 0.122 Uiso 0.220(18) 1 calc GR . P A 2
C38 C 0.6458(8) 0.4230(4) 0.6142(4) 0.079(3) Uani 1 1 d . . . . .
C39 C 0.6179(16) 0.4535(6) 0.5750(7) 0.122(8) Uani 0.780(18) 1 d . . P A 1
H39A H 0.6663 0.4695 0.5630 0.184 Uiso 0.780(18) 1 calc GR . P A 1
H39B H 0.5765 0.4725 0.5898 0.184 Uiso 0.780(18) 1 calc GR . P A 1
H39C H 0.5926 0.4384 0.5466 0.184 Uiso 0.780(18) 1 calc GR . P A 1
C39A C 0.532(3) 0.430(2) 0.600(2) 0.09(2) Uani 0.220(18) 1 d . . P A 2
H39D H 0.5225 0.4252 0.5635 0.138 Uiso 0.220(18) 1 calc GR . P A 2
H39E H 0.5144 0.4580 0.6089 0.138 Uiso 0.220(18) 1 calc GR . P A 2
H39F H 0.4993 0.4093 0.6191 0.138 Uiso 0.220(18) 1 calc GR . P A 2
C40 C 0.7068(11) 0.4440(6) 0.6522(6) 0.107(7) Uani 0.780(18) 1 d . . P A 1
H40A H 0.7227 0.4239 0.6784 0.161 Uiso 0.780(18) 1 calc GR . P A 1
H40B H 0.6790 0.4680 0.6680 0.161 Uiso 0.780(18) 1 calc GR . P A 1
H40C H 0.7571 0.4535 0.6343 0.161 Uiso 0.780(18) 1 calc GR . P A 1
C40A C 0.672(4) 0.4679(13) 0.606(2) 0.076(19) Uani 0.220(18) 1 d . . P A 2
H40D H 0.7327 0.4706 0.6122 0.114 Uiso 0.220(18) 1 calc GR . P A 2
H40E H 0.6416 0.4860 0.6294 0.114 Uiso 0.220(18) 1 calc GR . P A 2
H40F H 0.6599 0.4761 0.5711 0.114 Uiso 0.220(18) 1 calc GR . P A 2
C41 C 0.5806(5) 0.1213(2) 0.4634(3) 0.0429(18) Uani 1 1 d . . . . .
C42 C 0.6628(5) 0.1055(3) 0.4718(3) 0.051(2) Uani 1 1 d . . . . .
C43 C 0.6738(6) 0.0658(3) 0.4955(3) 0.056(2) Uani 1 1 d . . . . .
H43 H 0.7287 0.0557 0.5021 0.067 Uiso 1 1 calc R . . . .
C44 C 0.6027(6) 0.0414(3) 0.5092(3) 0.052(2) Uani 1 1 d . . . . .
H44 H 0.6107 0.0148 0.5243 0.062 Uiso 1 1 calc R . . . .
C45 C 0.5205(5) 0.0560(2) 0.5005(3) 0.049(2) Uani 1 1 d . . . . .
C46 C 0.5114(5) 0.0962(2) 0.4786(3) 0.0429(18) Uani 1 1 d . . . . .
H46 H 0.4564 0.1069 0.4739 0.052 Uiso 1 1 calc R . . . .
C47 C 0.4402(6) 0.0296(3) 0.5112(4) 0.058(2) Uani 1 1 d . . . . .
C48 C 0.4023(7) 0.0175(3) 0.4592(4) 0.077(3) Uani 1 1 d . . . . .
H48A H 0.3862 0.0428 0.4409 0.116 Uiso 1 1 calc GR . . . .
H48B H 0.3528 -0.0001 0.4645 0.116 Uiso 1 1 calc GR . . . .
H48C H 0.4441 0.0021 0.4395 0.116 Uiso 1 1 calc GR . . . .
C49 C 0.3744(7) 0.0558(3) 0.5406(5) 0.102(4) Uani 1 1 d . . . . .
H49A H 0.3974 0.0638 0.5735 0.153 Uiso 1 1 calc GR . . . .
H49B H 0.3235 0.0392 0.5455 0.153 Uiso 1 1 calc GR . . . .
H49C H 0.3608 0.0809 0.5212 0.153 Uiso 1 1 calc GR . . . .
C50 C 0.4604(8) -0.0122(3) 0.5402(4) 0.084(3) Uani 1 1 d . . . . .
H50A H 0.4922 -0.0309 0.5180 0.127 Uiso 1 1 calc GR . . . .
H50B H 0.4079 -0.0257 0.5503 0.127 Uiso 1 1 calc GR . . . .
H50C H 0.4938 -0.0060 0.5704 0.127 Uiso 1 1 calc GR . . . .
C51 C 0.4155(5) 0.1823(2) 0.2243(3) 0.0435(18) Uani 1 1 d . . . . .
C52 C 0.4735(5) 0.1733(3) 0.1847(3) 0.049(2) Uani 1 1 d . . . . .
C53 C 0.4469(6) 0.1500(3) 0.1422(3) 0.055(2) Uani 1 1 d . . . . .
H53 H 0.4856 0.1432 0.1163 0.066 Uiso 1 1 calc R . . . .
C54 C 0.3617(6) 0.1367(3) 0.1385(3) 0.054(2) Uani 1 1 d . . . . .
H54 H 0.3449 0.1205 0.1101 0.065 Uiso 1 1 calc R . . . .
C55 C 0.3019(6) 0.1470(3) 0.1759(3) 0.056(2) Uani 1 1 d . . . . .
C56 C 0.3301(5) 0.1693(2) 0.2193(3) 0.0471(19) Uani 1 1 d . . . . .
H56 H 0.2914 0.1756 0.2454 0.056 Uiso 1 1 calc R . . . .
C57 C 0.2066(8) 0.1365(5) 0.1702(4) 0.097(4) Uani 1 1 d . . . . .
C58 C 0.1588(9) 0.1839(5) 0.1555(6) 0.144(6) Uani 1 1 d . . . . .
H58A H 0.1667 0.2034 0.1836 0.217 Uiso 1 1 calc GR . . . .
H58B H 0.0988 0.1794 0.1499 0.217 Uiso 1 1 calc GR . . . .
H58C H 0.1842 0.1954 0.1248 0.217 Uiso 1 1 calc GR . . . .
C59 C 0.1623(7) 0.1269(4) 0.2169(4) 0.099(4) Uani 1 1 d . . . . .
H59A H 0.1909 0.1041 0.2344 0.148 Uiso 1 1 calc GR . . . .
H59B H 0.1046 0.1186 0.2091 0.148 Uiso 1 1 calc GR . . . .
H59C H 0.1616 0.1517 0.2387 0.148 Uiso 1 1 calc GR . . . .
C60 C 0.1813(8) 0.1190(6) 0.1223(5) 0.141(6) Uani 1 1 d . . . . .
H60A H 0.2099 0.1337 0.0948 0.212 Uiso 1 1 calc GR . . . .
H60B H 0.1205 0.1220 0.1183 0.212 Uiso 1 1 calc GR . . . .
H60C H 0.1963 0.0894 0.1213 0.212 Uiso 1 1 calc GR . . . .
C61 C 0.8830(5) 0.2726(4) 0.5116(4) 0.078(3) Uani 1 1 d . . . . .
H61A H 0.8867 0.2639 0.5475 0.094 Uiso 1 1 calc R . . . .
H61B H 0.9244 0.2951 0.5057 0.094 Uiso 1 1 calc R . . . .
C62 C 0.9016(5) 0.2360(4) 0.4776(4) 0.074(3) Uani 1 1 d . . . . .
H62A H 0.9614 0.2284 0.4817 0.089 Uiso 1 1 calc R . . . .
H62B H 0.8933 0.2448 0.4421 0.089 Uiso 1 1 calc R . . . .
C63 C 0.8470(5) 0.1968(3) 0.4878(4) 0.076(3) Uani 1 1 d . . . . .
H63A H 0.8519 0.1893 0.5240 0.091 Uiso 1 1 calc R . . . .
H63B H 0.7875 0.2039 0.4811 0.091 Uiso 1 1 calc R . . . .
C64 C 0.8704(5) 0.1583(3) 0.4556(4) 0.072(3) Uani 1 1 d . . . . .
H64A H 0.9300 0.1514 0.4618 0.087 Uiso 1 1 calc R . . . .
H64B H 0.8646 0.1656 0.4194 0.087 Uiso 1 1 calc R . . . .
C65 C 0.8167(5) 0.1192(3) 0.4665(4) 0.068(3) Uani 1 1 d . . . . .
H65A H 0.8342 0.0957 0.4446 0.082 Uiso 1 1 calc R . . . .
H65B H 0.8224 0.1106 0.5023 0.082 Uiso 1 1 calc R . . . .
C66 C 0.7161(6) 0.3412(4) 0.1828(4) 0.074(3) Uani 1 1 d . . . . .
H66A H 0.7675 0.3577 0.1892 0.089 Uiso 1 1 calc R . . . .
H66B H 0.6919 0.3501 0.1501 0.089 Uiso 1 1 calc R . . . .
C67 C 0.7366(5) 0.2945(4) 0.1817(4) 0.071(3) Uani 1 1 d . . . . .
H67A H 0.7619 0.2867 0.2146 0.086 Uiso 1 1 calc R . . . .
H67B H 0.7793 0.2896 0.1552 0.086 Uiso 1 1 calc R . . . .
C68 C 0.6598(5) 0.2650(3) 0.1714(4) 0.064(2) Uani 1 1 d . . . . .
H68A H 0.6218 0.2659 0.2010 0.076 Uiso 1 1 calc R . . . .
H68B H 0.6285 0.2757 0.1418 0.076 Uiso 1 1 calc R . . . .
C69 C 0.6848(6) 0.2200(3) 0.1616(4) 0.074(3) Uani 1 1 d . . . . .
H69A H 0.7132 0.2089 0.1920 0.088 Uiso 1 1 calc R . . . .
H69B H 0.7256 0.2194 0.1334 0.088 Uiso 1 1 calc R . . . .
C70 C 0.6106(6) 0.1912(3) 0.1483(3) 0.069(3) Uani 1 1 d . . . . .
H70A H 0.5803 0.2023 0.1185 0.083 Uiso 1 1 calc R . . . .
H70B H 0.6314 0.1630 0.1400 0.083 Uiso 1 1 calc R . . . .
O5 O 0.8413(3) 0.77644(18) 0.5006(2) 0.0584(16) Uani 1 1 d . . . . .
O6 O 0.7080(3) 0.83384(18) 0.7815(2) 0.0533(14) Uani 1 1 d . . . . .
O7 O 0.6038(3) 0.67442(19) 0.8132(2) 0.0560(15) Uani 1 1 d . . . . .
O8 O 0.7584(3) 0.62004(16) 0.5424(2) 0.0494(14) Uani 1 1 d . . . . .
N5 N 0.6197(3) 0.81163(18) 0.6146(2) 0.0370(14) Uani 1 1 d . . . . .
H5 H 0.5928 0.7879 0.6184 0.044 Uiso 1 1 calc R . . . .
N6 N 0.5452(3) 0.76650(19) 0.7020(2) 0.0383(14) Uani 1 1 d . . . . .
N7 N 0.5505(3) 0.68625(18) 0.6453(2) 0.0347(13) Uani 1 1 d . . . . .
H7 H 0.5581 0.7124 0.6368 0.042 Uiso 1 1 calc R . . . .
N8 N 0.6270(3) 0.73096(18) 0.5586(2) 0.0364(14) Uani 1 1 d . . . . .
C1A C 0.583(2) 0.9184(16) 0.4049(18) 0.107(19) Uani 0.286(13) 1 d . . P B 2
H1AA H 0.5564 0.8918 0.3961 0.160 Uiso 0.286(13) 1 calc GR . P B 2
H1AB H 0.5574 0.9409 0.3850 0.160 Uiso 0.286(13) 1 calc GR . P B 2
H1AC H 0.5745 0.9240 0.4410 0.160 Uiso 0.286(13) 1 calc GR . P B 2
C71 C 0.6775(4) 0.8010(2) 0.5263(3) 0.0366(16) Uani 1 1 d . . . . .
C72 C 0.6626(4) 0.8243(2) 0.5709(3) 0.0389(17) Uani 1 1 d . . . . .
C73 C 0.6952(5) 0.8666(2) 0.5812(3) 0.0431(18) Uani 1 1 d . . . . .
H73 H 0.7257 0.8835 0.5582 0.052 Uiso 1 1 calc R . . . .
C74 C 0.6738(5) 0.8772(2) 0.6296(3) 0.0420(18) Uani 1 1 d . . . . .
H74 H 0.6875 0.9026 0.6462 0.050 Uiso 1 1 calc R . . . .
C75 C 0.6271(4) 0.8433(2) 0.6512(3) 0.0393(17) Uani 1 1 d . . . . .
C76 C 0.5959(4) 0.8411(2) 0.7016(3) 0.0406(18) Uani 1 1 d . . . . .
C77 C 0.5537(4) 0.8063(2) 0.7240(3) 0.0390(17) Uani 1 1 d . . . . .
C78 C 0.5175(4) 0.8055(3) 0.7756(3) 0.0455(19) Uani 1 1 d . . . . .
H78 H 0.5151 0.8282 0.7987 0.055 Uiso 1 1 calc R . . . .
C79 C 0.4883(4) 0.7659(2) 0.7836(3) 0.0419(18) Uani 1 1 d . . . . .
H79 H 0.4610 0.7563 0.8133 0.050 Uiso 1 1 calc R . . . .
C80 C 0.5067(4) 0.7408(2) 0.7381(3) 0.0361(16) Uani 1 1 d . . . . .
C81 C 0.4955(4) 0.6965(2) 0.7343(3) 0.0373(17) Uani 1 1 d . . . . .
C82 C 0.5193(4) 0.6721(2) 0.6912(3) 0.0379(17) Uani 1 1 d . . . . .
C83 C 0.5159(5) 0.6261(2) 0.6895(3) 0.0440(18) Uani 1 1 d . . . . .
H83 H 0.4970 0.6081 0.7157 0.053 Uiso 1 1 calc R . . . .
C84 C 0.5456(5) 0.6140(2) 0.6424(3) 0.0392(17) Uani 1 1 d . . . . .
H84 H 0.5506 0.5863 0.6303 0.047 Uiso 1 1 calc R . . . .
C85 C 0.5677(4) 0.6518(2) 0.6151(3) 0.0358(16) Uani 1 1 d . . . . .
C86 C 0.5988(4) 0.6532(2) 0.5641(3) 0.0344(16) Uani 1 1 d . . . . .
C87 C 0.6225(4) 0.6902(2) 0.5377(3) 0.0360(16) Uani 1 1 d . . . . .
C88 C 0.6477(4) 0.6929(2) 0.4847(3) 0.0399(17) Uani 1 1 d . . . . .
H88 H 0.6492 0.6703 0.4614 0.048 Uiso 1 1 calc R . . . .
C89 C 0.6690(4) 0.7335(2) 0.4743(3) 0.0415(18) Uani 1 1 d . . . . .
H89 H 0.6878 0.7440 0.4427 0.050 Uiso 1 1 calc R . . . .
C90 C 0.6573(4) 0.7578(2) 0.5206(3) 0.0353(16) Uani 1 1 d . . . . .
C91 C 0.7248(5) 0.8220(2) 0.4845(3) 0.0401(17) Uani 1 1 d . . . . .
C92 C 0.8085(5) 0.8095(2) 0.4715(3) 0.048(2) Uani 1 1 d . . . . .
C93 C 0.8536(5) 0.8310(3) 0.4346(4) 0.061(2) Uani 1 1 d . . . . .
H93 H 0.9096 0.8231 0.4269 0.074 Uiso 1 1 calc R . . . .
C94 C 0.8154(6) 0.8650(3) 0.4084(3) 0.057(2) Uani 1 1 d . . . . .
H94 H 0.8461 0.8788 0.3826 0.068 Uiso 1 1 calc DR . . . .
C95 C 0.7326(5) 0.8787(3) 0.4197(3) 0.048(2) Uani 1 1 d . . . . .
C96 C 0.6901(5) 0.8555(2) 0.4582(3) 0.0421(18) Uani 1 1 d . . . . .
H96 H 0.6344 0.8635 0.4664 0.051 Uiso 1 1 calc R . . . .
C97 C 0.6875(5) 0.9159(3) 0.3921(3) 0.050(2) Uani 1 1 d . . . . .
C98 C 0.7537(8) 0.9389(4) 0.3557(5) 0.061(4) Uani 0.714(13) 1 d . . P B 1
H98A H 0.7264 0.9627 0.3391 0.091 Uiso 0.714(13) 1 calc GR . P B 1
H98B H 0.7736 0.9193 0.3299 0.091 Uiso 0.714(13) 1 calc DGR . P B 1
H98C H 0.8013 0.9489 0.3757 0.091 Uiso 0.714(13) 1 calc GR . P B 1
C98A C 0.686(3) 0.9064(12) 0.3286(13) 0.086(14) Uani 0.286(13) 1 d . . P B 2
H98D H 0.7073 0.8783 0.3220 0.129 Uiso 0.286(13) 1 calc GR . P B 2
H98E H 0.7207 0.9270 0.3111 0.129 Uiso 0.286(13) 1 calc GR . P B 2
H98F H 0.6279 0.9085 0.3162 0.129 Uiso 0.286(13) 1 calc GR . P B 2
C99 C 0.6572(9) 0.9477(4) 0.4321(5) 0.062(4) Uani 0.714(13) 1 d . . P B 1
H99A H 0.6320 0.9717 0.4150 0.093 Uiso 0.714(13) 1 calc GR . P B 1
H99B H 0.7050 0.9569 0.4525 0.093 Uiso 0.714(13) 1 calc GR . P B 1
H99C H 0.6154 0.9345 0.4540 0.093 Uiso 0.714(13) 1 calc GR . P B 1
C99A C 0.727(2) 0.9620(11) 0.3992(15) 0.074(12) Uani 0.286(13) 1 d . . P B 2
H99D H 0.6944 0.9821 0.3793 0.111 Uiso 0.286(13) 1 calc GR . P B 2
H99E H 0.7853 0.9621 0.3876 0.111 Uiso 0.286(13) 1 calc GR . P B 2
H99F H 0.7249 0.9699 0.4350 0.111 Uiso 0.286(13) 1 calc GR . P B 2
C100 C 0.6179(8) 0.8972(4) 0.3592(5) 0.059(4) Uani 0.714(13) 1 d . . P B 1
H10A H 0.5824 0.8791 0.3800 0.088 Uiso 0.714(13) 1 calc GR . P B 1
H10B H 0.6430 0.8808 0.3318 0.088 Uiso 0.714(13) 1 calc GR . P B 1
H10C H 0.5838 0.9197 0.3448 0.088 Uiso 0.714(13) 1 calc GR . P B 1
C101 C 0.6154(5) 0.8781(2) 0.7357(3) 0.0444(18) Uani 1 1 d . . . . .
C102 C 0.6764(5) 0.8735(3) 0.7755(3) 0.049(2) Uani 1 1 d . . . . .
C103 C 0.7004(6) 0.9088(3) 0.8033(4) 0.063(3) Uani 1 1 d . . . . .
H103 H 0.7407 0.9063 0.8295 0.076 Uiso 1 1 calc R . . . .
C104 C 0.6640(7) 0.9488(3) 0.7921(4) 0.069(3) Uani 1 1 d . . . . .
H104 H 0.6807 0.9723 0.8117 0.083 Uiso 1 1 calc R . . . .
C105 C 0.6041(6) 0.9546(3) 0.7530(4) 0.065(3) Uani 1 1 d . . . . .
C106 C 0.5819(5) 0.9181(3) 0.7250(3) 0.052(2) Uani 1 1 d . . . . .
H106 H 0.5431 0.9208 0.6980 0.062 Uiso 1 1 calc R . . . .
C107 C 0.5695(10) 0.9981(3) 0.7394(6) 0.104(5) Uani 1 1 d . . . . .
C108 C 0.4970(10) 0.9963(5) 0.7032(8) 0.152(7) Uani 1 1 d . . . . .
H10D H 0.5181 0.9968 0.6684 0.228 Uiso 1 1 calc GR . . . .
H10E H 0.4602 1.0203 0.7088 0.228 Uiso 1 1 calc GR . . . .
H10F H 0.4654 0.9705 0.7088 0.228 Uiso 1 1 calc GR . . . .
C109 C 0.6312(8) 1.0293(4) 0.7377(8) 0.174(9) Uani 1 1 d . . . . .
H10G H 0.6689 1.0262 0.7668 0.261 Uiso 1 1 calc GR . . . .
H10H H 0.6044 1.0568 0.7389 0.261 Uiso 1 1 calc GR . . . .
H10I H 0.6634 1.0266 0.7063 0.261 Uiso 1 1 calc GR . . . .
C110 C 0.5121(13) 1.0133(5) 0.7895(8) 0.179(9) Uani 1 1 d . . . . .
H11A H 0.4691 0.9922 0.7966 0.268 Uiso 1 1 calc GR . . . .
H11B H 0.4850 1.0400 0.7820 0.268 Uiso 1 1 calc GR . . . .
H11C H 0.5487 1.0164 0.8191 0.268 Uiso 1 1 calc GR . . . .
C111 C 0.4642(4) 0.6733(2) 0.7804(3) 0.0395(17) Uani 1 1 d . . . . .
C112 C 0.5209(5) 0.6627(3) 0.8203(3) 0.0470(19) Uani 1 1 d . . . . .
C113 C 0.4902(5) 0.6414(3) 0.8635(3) 0.0461(19) Uani 1 1 d . . . . .
H113 H 0.5279 0.6337 0.8897 0.055 Uiso 1 1 calc R . . . .
C114 C 0.4026(5) 0.6313(2) 0.8680(3) 0.0448(19) Uani 1 1 d . . . . .
H114 H 0.3834 0.6160 0.8964 0.054 Uiso 1 1 calc R . . . .
C115 C 0.3447(5) 0.6441(2) 0.8303(3) 0.0396(17) Uani 1 1 d . . . . .
C116 C 0.3779(4) 0.6645(2) 0.7867(3) 0.0420(18) Uani 1 1 d . . . . .
H116 H 0.3402 0.6726 0.7606 0.050 Uiso 1 1 calc R . . . .
C117 C 0.2474(5) 0.6382(3) 0.8369(3) 0.055(2) Uani 1 1 d . . . . .
C118 C 0.2087(6) 0.6824(3) 0.8501(4) 0.081(3) Uani 1 1 d . . . . .
H11D H 0.2342 0.6929 0.8813 0.122 Uiso 1 1 calc GR . . . .
H11E H 0.1480 0.6796 0.8549 0.122 Uiso 1 1 calc GR . . . .
H11F H 0.2199 0.7019 0.8224 0.122 Uiso 1 1 calc GR . . . .
C119 C 0.2266(7) 0.6068(5) 0.8783(5) 0.122(6) Uani 1 1 d . . . . .
H11G H 0.2550 0.5804 0.8712 0.183 Uiso 1 1 calc GR . . . .
H11H H 0.1659 0.6023 0.8793 0.183 Uiso 1 1 calc GR . . . .
H11I H 0.2456 0.6176 0.9110 0.183 Uiso 1 1 calc GR . . . .
C120 C 0.2077(5) 0.6239(3) 0.7860(4) 0.062(2) Uani 1 1 d . . . . .
H12A H 0.2149 0.6459 0.7606 0.093 Uiso 1 1 calc GR . . . .
H12B H 0.1478 0.6184 0.7909 0.093 Uiso 1 1 calc GR . . . .
H12C H 0.2355 0.5984 0.7744 0.093 Uiso 1 1 calc GR . . . .
C121 C 0.6087(4) 0.6123(2) 0.5354(3) 0.0397(17) Uani 1 1 d . . . . .
C122 C 0.6908(5) 0.5962(2) 0.5240(3) 0.0438(18) Uani 1 1 d . . . . .
C123 C 0.6973(5) 0.5595(2) 0.4963(3) 0.049(2) Uani 1 1 d . . . . .
H123 H 0.7513 0.5486 0.4889 0.059 Uiso 1 1 calc R . . . .
C124 C 0.6255(5) 0.5378(2) 0.4787(3) 0.050(2) Uani 1 1 d . . . . .
H124 H 0.6326 0.5127 0.4601 0.060 Uiso 1 1 calc R . . . .
C125 C 0.5445(6) 0.5524(3) 0.4883(3) 0.050(2) Uani 1 1 d . . . . .
C126 C 0.5377(5) 0.5909(2) 0.5175(3) 0.0430(18) Uani 1 1 d . . . . .
H126 H 0.4836 0.6018 0.5247 0.052 Uiso 1 1 calc R . . . .
C127 C 0.4621(6) 0.5301(3) 0.4701(4) 0.062(2) Uani 1 1 d . . . . .
C128 C 0.4816(6) 0.4883(3) 0.4425(4) 0.070(3) Uani 1 1 d . . . . .
H12D H 0.5174 0.4938 0.4131 0.105 Uiso 1 1 calc GR . . . .
H12E H 0.4290 0.4754 0.4312 0.105 Uiso 1 1 calc GR . . . .
H12F H 0.5106 0.4693 0.4657 0.105 Uiso 1 1 calc GR . . . .
C129 C 0.4047(7) 0.5200(3) 0.5160(4) 0.083(3) Uani 1 1 d . . . . .
H12G H 0.4343 0.5013 0.5392 0.125 Uiso 1 1 calc GR . . . .
H12H H 0.3533 0.5065 0.5040 0.125 Uiso 1 1 calc GR . . . .
H12I H 0.3904 0.5459 0.5336 0.125 Uiso 1 1 calc GR . . . .
C130 C 0.4140(6) 0.5593(3) 0.4327(4) 0.078(3) Uani 1 1 d . . . . .
H13A H 0.3939 0.5839 0.4509 0.116 Uiso 1 1 calc GR . . . .
H13B H 0.3662 0.5442 0.4183 0.116 Uiso 1 1 calc GR . . . .
H13C H 0.4518 0.5679 0.4054 0.116 Uiso 1 1 calc GR . . . .
C131 C 0.9242(5) 0.7603(3) 0.4864(4) 0.066(3) Uani 1 1 d . . . . .
H13D H 0.9676 0.7820 0.4919 0.079 Uiso 1 1 calc R . . . .
H13E H 0.9247 0.7524 0.4502 0.079 Uiso 1 1 calc R . . . .
C132 C 0.9421(5) 0.7221(3) 0.5196(4) 0.065(3) Uani 1 1 d . . . . .
H13F H 0.9389 0.7303 0.5556 0.078 Uiso 1 1 calc R . . . .
H13G H 0.9999 0.7122 0.5129 0.078 Uiso 1 1 calc R . . . .
C133 C 0.8790(5) 0.6853(3) 0.5098(4) 0.058(2) Uani 1 1 d . . . . .
H13H H 0.8219 0.6943 0.5198 0.070 Uiso 1 1 calc R . . . .
H13I H 0.8780 0.6789 0.4731 0.070 Uiso 1 1 calc R . . . .
C134 C 0.9025(5) 0.6448(3) 0.5397(3) 0.054(2) Uani 1 1 d . . . . .
H13J H 0.9608 0.6367 0.5311 0.064 Uiso 1 1 calc R . . . .
H13K H 0.9006 0.6509 0.5764 0.064 Uiso 1 1 calc R . . . .
C135 C 0.8432(5) 0.6076(3) 0.5281(3) 0.053(2) Uani 1 1 d . . . . .
H13L H 0.8452 0.6006 0.4916 0.064 Uiso 1 1 calc R . . . .
H13M H 0.8606 0.5827 0.5476 0.064 Uiso 1 1 calc R . . . .
C136 C 0.7718(5) 0.8261(3) 0.8203(3) 0.062(2) Uani 1 1 d . . . . .
H13N H 0.7511 0.8352 0.8538 0.074 Uiso 1 1 calc R . . . .
H13O H 0.8236 0.8419 0.8124 0.074 Uiso 1 1 calc R . . . .
C137 C 0.7896(5) 0.7797(3) 0.8206(4) 0.059(2) Uani 1 1 d . . . . .
H13P H 0.8324 0.7738 0.8468 0.071 Uiso 1 1 calc R . . . .
H13Q H 0.8134 0.7717 0.7874 0.071 Uiso 1 1 calc R . . . .
C138 C 0.7102(5) 0.7520(3) 0.8313(3) 0.056(2) Uani 1 1 d . . . . .
H13R H 0.6787 0.7640 0.8601 0.067 Uiso 1 1 calc R . . . .
H13S H 0.6731 0.7525 0.8013 0.067 Uiso 1 1 calc R . . . .
C139 C 0.7338(5) 0.7058(3) 0.8439(4) 0.064(3) Uani 1 1 d . . . . .
H13T H 0.7613 0.6933 0.8140 0.077 Uiso 1 1 calc R . . . .
H13U H 0.7749 0.7057 0.8720 0.077 Uiso 1 1 calc R . . . .
C140 C 0.6572(5) 0.6786(3) 0.8590(3) 0.059(2) Uani 1 1 d . . . . .
H14A H 0.6761 0.6508 0.8707 0.071 Uiso 1 1 calc R . . . .
H14B H 0.6254 0.6920 0.8867 0.071 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C141 1.744(11) . ?
Cl2 C141 1.764(14) . ?
Cl3 C141 1.736(14) . ?
C141 H141 0.9800 . ?
O1 C26 1.368(10) . ?
O1 C66 1.448(10) . ?
O2 C32 1.347(11) . ?
O2 C61 1.438(10) . ?
O3 C42 1.379(10) . ?
O3 C65 1.456(9) . ?
O4 C52 1.370(10) . ?
O4 C70 1.425(10) . ?
N1 H1 0.8600 . ?
N1 C2 1.375(9) . ?
N1 C5 1.377(9) . ?
N2 C7 1.363(9) . ?
N2 C10 1.375(9) . ?
N3 H3 0.8600 . ?
N3 C12 1.359(9) . ?
N3 C15 1.374(9) . ?
N4 C17 1.385(9) . ?
N4 C20 1.381(9) . ?
C1 C2 1.377(10) . ?
C1 C20 1.403(10) . ?
C1 C21 1.498(11) . ?
C2 C3 1.456(11) . ?
C3 H3A 0.9300 . ?
C3 C4 1.347(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.443(10) . ?
C5 C6 1.389(10) . ?
C6 C7 1.392(10) . ?
C6 C31 1.523(11) . ?
C7 C8 1.473(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.332(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.466(10) . ?
C10 C11 1.400(10) . ?
C11 C12 1.400(10) . ?
C11 C41 1.489(10) . ?
C12 C13 1.443(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.341(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.426(10) . ?
C15 C16 1.402(10) . ?
C16 C17 1.389(10) . ?
C16 C51 1.501(10) . ?
C17 C18 1.454(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.341(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.443(10) . ?
C21 C22 1.397(11) . ?
C21 C26 1.410(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.361(11) . ?
C23 C24 1.398(14) . ?
C23 C27 1.537(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(12) . ?
C27 C28 1.535(13) . ?
C27 C29 1.573(13) . ?
C27 C30 1.507(15) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.411(12) . ?
C31 C36 1.386(12) . ?
C32 C33 1.408(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.371(14) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(15) . ?
C35 C36 1.399(12) . ?
C35 C38 1.487(14) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C38 1.499(17) . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C37A C38 1.51(5) . ?
C38 C39 1.460(19) . ?
C38 C39A 1.83(5) . ?
C38 C40 1.521(18) . ?
C38 C40A 1.49(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41 C42 1.395(10) . ?
C41 C46 1.394(10) . ?
C42 C43 1.401(11) . ?
C43 H43 0.9300 . ?
C43 C44 1.397(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.381(11) . ?
C45 C46 1.394(11) . ?
C45 C47 1.528(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.519(13) . ?
C47 C49 1.519(13) . ?
C47 C50 1.546(12) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.398(11) . ?
C51 C56 1.401(10) . ?
C52 C53 1.385(11) . ?
C53 H53 0.9300 . ?
C53 C54 1.397(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.386(12) . ?
C55 C56 1.394(11) . ?
C55 C57 1.532(13) . ?
C56 H56 0.9300 . ?
C57 C58 1.71(2) . ?
C57 C59 1.425(14) . ?
C57 C60 1.412(15) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.474(13) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.523(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.513(13) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.515(13) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.502(14) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.539(12) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.488(13) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.509(13) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
O5 C92 1.382(9) . ?
O5 C131 1.439(9) . ?
O6 C102 1.348(9) . ?
O6 C136 1.436(9) . ?
O7 C112 1.360(9) . ?
O7 C140 1.456(9) . ?
O8 C122 1.380(9) . ?
O8 C135 1.430(8) . ?
N5 H5 0.8600 . ?
N5 C72 1.373(9) . ?
N5 C75 1.379(9) . ?
N6 C77 1.380(9) . ?
N6 C80 1.373(9) . ?
N7 H7 0.8600 . ?
N7 C82 1.359(9) . ?
N7 C85 1.362(9) . ?
N8 C87 1.391(9) . ?
N8 C90 1.380(9) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C97 1.67(4) . ?
C71 C72 1.388(10) . ?
C71 C90 1.402(10) . ?
C71 C91 1.467(10) . ?
C72 C73 1.446(10) . ?
C73 H73 0.9300 . ?
C73 C74 1.339(10) . ?
C74 H74 0.9300 . ?
C74 C75 1.408(10) . ?
C75 C76 1.393(10) . ?
C76 C77 1.402(10) . ?
C76 C101 1.491(10) . ?
C77 C78 1.452(10) . ?
C78 H78 0.9300 . ?
C78 C79 1.342(11) . ?
C79 H79 0.9300 . ?
C79 C80 1.447(10) . ?
C80 C81 1.407(10) . ?
C81 C82 1.406(10) . ?
C81 C111 1.480(10) . ?
C82 C83 1.446(10) . ?
C83 H83 0.9300 . ?
C83 C84 1.357(10) . ?
C84 H84 0.9300 . ?
C84 C85 1.423(10) . ?
C85 C86 1.408(10) . ?
C86 C87 1.397(10) . ?
C86 C121 1.494(10) . ?
C87 C88 1.430(10) . ?
C88 H88 0.9300 . ?
C88 C89 1.347(10) . ?
C89 H89 0.9300 . ?
C89 C90 1.432(10) . ?
C91 C92 1.406(10) . ?
C91 C96 1.366(10) . ?
C92 C93 1.366(11) . ?
C93 H93 0.9300 . ?
C93 C94 1.397(12) . ?
C94 H94 0.9300 . ?
C94 C95 1.395(12) . ?
C95 C96 1.402(10) . ?
C95 C97 1.540(11) . ?
C96 H96 0.9300 . ?
C97 C98 1.575(13) . ?
C97 C98A 1.67(4) . ?
C97 C99 1.513(15) . ?
C97 C99A 1.58(3) . ?
C97 C100 1.502(14) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C98A H98D 0.9600 . ?
C98A H98E 0.9600 . ?
C98A H98F 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C99A H99D 0.9600 . ?
C99A H99E 0.9600 . ?
C99A H99F 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 C102 1.410(11) . ?
C101 C106 1.389(11) . ?
C102 C103 1.374(11) . ?
C103 H103 0.9300 . ?
C103 C104 1.410(13) . ?
C104 H104 0.9300 . ?
C104 C105 1.391(13) . ?
C105 C106 1.401(12) . ?
C105 C107 1.511(14) . ?
C106 H106 0.9300 . ?
C107 C108 1.472(19) . ?
C107 C109 1.374(16) . ?
C107 C110 1.65(2) . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C109 H10G 0.9600 . ?
C109 H10H 0.9600 . ?
C109 H10I 0.9600 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 C112 1.400(10) . ?
C111 C116 1.386(10) . ?
C112 C113 1.388(11) . ?
C113 H113 0.9300 . ?
C113 C114 1.410(10) . ?
C114 H114 0.9300 . ?
C114 C115 1.390(11) . ?
C115 C116 1.398(10) . ?
C115 C117 1.541(10) . ?
C116 H116 0.9300 . ?
C117 C118 1.552(12) . ?
C117 C119 1.492(12) . ?
C117 C120 1.525(12) . ?
C118 H11D 0.9600 . ?
C118 H11E 0.9600 . ?
C118 H11F 0.9600 . ?
C119 H11G 0.9600 . ?
C119 H11H 0.9600 . ?
C119 H11I 0.9600 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C121 C122 1.410(10) . ?
C121 C126 1.377(10) . ?
C122 C123 1.363(10) . ?
C123 H123 0.9300 . ?
C123 C124 1.389(11) . ?
C124 H124 0.9300 . ?
C124 C125 1.368(11) . ?
C125 C126 1.429(10) . ?
C125 C127 1.539(12) . ?
C126 H126 0.9300 . ?
C127 C128 1.527(12) . ?
C127 C129 1.521(13) . ?
C127 C130 1.531(13) . ?
C128 H12D 0.9600 . ?
C128 H12E 0.9600 . ?
C128 H12F 0.9600 . ?
C129 H12G 0.9600 . ?
C129 H12H 0.9600 . ?
C129 H12I 0.9600 . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C131 H13D 0.9700 . ?
C131 H13E 0.9700 . ?
C131 C132 1.504(12) . ?
C132 H13F 0.9700 . ?
C132 H13G 0.9700 . ?
C132 C133 1.540(11) . ?
C133 H13H 0.9700 . ?
C133 H13I 0.9700 . ?
C133 C134 1.535(11) . ?
C134 H13J 0.9700 . ?
C134 H13K 0.9700 . ?
C134 C135 1.523(11) . ?
C135 H13L 0.9700 . ?
C135 H13M 0.9700 . ?
C136 H13N 0.9700 . ?
C136 H13O 0.9700 . ?
C136 C137 1.485(12) . ?
C137 H13P 0.9700 . ?
C137 H13Q 0.9700 . ?
C137 C138 1.539(11) . ?
C138 H13R 0.9700 . ?
C138 H13S 0.9700 . ?
C138 C139 1.531(12) . ?
C139 H13T 0.9700 . ?
C139 H13U 0.9700 . ?
C139 C140 1.523(11) . ?
C140 H14A 0.9700 . ?
C140 H14B 0.9700 . ?

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
Cl1 C141 Cl2 109.1(7) . . ?
Cl1 C141 H141 108.8 . . ?
Cl2 C141 H141 108.8 . . ?
Cl3 C141 Cl1 111.6(8) . . ?
Cl3 C141 Cl2 109.6(6) . . ?
Cl3 C141 H141 108.8 . . ?
C26 O1 C66 118.8(7) . . ?
C32 O2 C61 118.1(7) . . ?
C42 O3 C65 119.1(6) . . ?
C52 O4 C70 118.7(7) . . ?
C2 N1 H1 125.2 . . ?
C2 N1 C5 109.5(6) . . ?
C5 N1 H1 125.2 . . ?
C7 N2 C10 107.0(6) . . ?
C12 N3 H3 125.9 . . ?
C12 N3 C15 108.1(6) . . ?
C15 N3 H3 125.9 . . ?
C20 N4 C17 107.4(6) . . ?
C2 C1 C20 125.8(7) . . ?
C2 C1 C21 118.0(7) . . ?
C20 C1 C21 116.0(7) . . ?
N1 C2 C1 126.5(7) . . ?
N1 C2 C3 107.2(7) . . ?
C1 C2 C3 126.2(7) . . ?
C2 C3 H3A 126.2 . . ?
C4 C3 C2 107.5(7) . . ?
C4 C3 H3A 126.2 . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.6(7) . . ?
C5 C4 H4 125.7 . . ?
N1 C5 C4 107.1(6) . . ?
N1 C5 C6 125.9(7) . . ?
C6 C5 C4 126.6(7) . . ?
C5 C6 C7 126.3(7) . . ?
C5 C6 C31 116.2(7) . . ?
C7 C6 C31 117.5(7) . . ?
N2 C7 C6 126.2(7) . . ?
N2 C7 C8 109.6(6) . . ?
C6 C7 C8 124.2(7) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 C7 106.6(7) . . ?
C9 C8 H8 126.7 . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.9(7) . . ?
C10 C9 H9 126.1 . . ?
N2 C10 C9 108.8(6) . . ?
N2 C10 C11 126.4(7) . . ?
C11 C10 C9 124.8(7) . . ?
C10 C11 C12 124.4(7) . . ?
C10 C11 C41 118.4(7) . . ?
C12 C11 C41 117.2(7) . . ?
N3 C12 C11 126.5(7) . . ?
N3 C12 C13 108.0(6) . . ?
C11 C12 C13 125.5(7) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 C12 107.8(7) . . ?
C14 C13 H13 126.1 . . ?
C13 C14 H14 126.2 . . ?
C13 C14 C15 107.6(7) . . ?
C15 C14 H14 126.2 . . ?
N3 C15 C14 108.5(6) . . ?
N3 C15 C16 126.0(7) . . ?
C16 C15 C14 125.4(7) . . ?
C15 C16 C51 116.4(6) . . ?
C17 C16 C15 126.0(7) . . ?
C17 C16 C51 117.3(6) . . ?
N4 C17 C16 125.7(7) . . ?
N4 C17 C18 108.4(6) . . ?
C16 C17 C18 125.6(7) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 C17 107.2(7) . . ?
C19 C18 H18 126.4 . . ?
C18 C19 H19 125.8 . . ?
C18 C19 C20 108.5(7) . . ?
C20 C19 H19 125.8 . . ?
N4 C20 C1 126.2(7) . . ?
N4 C20 C19 108.4(7) . . ?
C1 C20 C19 125.4(7) . . ?
C22 C21 C1 122.9(7) . . ?
C22 C21 C26 117.2(8) . . ?
C26 C21 C1 119.9(8) . . ?
C21 C22 H22 117.3 . . ?
C23 C22 C21 125.4(9) . . ?
C23 C22 H22 117.3 . . ?
C22 C23 C24 114.0(9) . . ?
C22 C23 C27 123.3(9) . . ?
C24 C23 C27 122.7(9) . . ?
C23 C24 H24 117.9 . . ?
C25 C24 C23 124.3(9) . . ?
C25 C24 H24 117.9 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(10) . . ?
C26 C25 H25 120.4 . . ?
O1 C26 C21 114.8(7) . . ?
C25 C26 O1 125.3(9) . . ?
C25 C26 C21 119.9(9) . . ?
C23 C27 C29 110.7(8) . . ?
C28 C27 C23 110.6(9) . . ?
C28 C27 C29 106.3(8) . . ?
C30 C27 C23 111.7(7) . . ?
C30 C27 C28 109.3(10) . . ?
C30 C27 C29 108.0(10) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C6 118.3(8) . . ?
C36 C31 C6 120.9(7) . . ?
C36 C31 C32 120.8(8) . . ?
O2 C32 C31 117.2(8) . . ?
O2 C32 C33 126.7(8) . . ?
C33 C32 C31 116.2(10) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.5(10) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 118.4 . . ?
C33 C34 C35 123.1(9) . . ?
C35 C34 H34 118.4 . . ?
C34 C35 C36 115.8(10) . . ?
C34 C35 C38 123.5(10) . . ?
C36 C35 C38 120.8(10) . . ?
C31 C36 C35 122.6(9) . . ?
C31 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C38 C37A H37D 109.5 . . ?
C38 C37A H37E 109.5 . . ?
C38 C37A H37F 109.5 . . ?
C35 C38 C37 106.5(10) . . ?
C35 C38 C37A 117(2) . . ?
C35 C38 C39A 114.4(17) . . ?
C35 C38 C40 111.6(12) . . ?
C35 C38 C40A 121.4(19) . . ?
C37 C38 C40 108.1(11) . . ?
C37A C38 C39A 96(3) . . ?
C39 C38 C35 106.5(11) . . ?
C39 C38 C37 113.4(15) . . ?
C39 C38 C40 110.6(13) . . ?
C40A C38 C37A 106(3) . . ?
C40A C38 C39A 98(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39A H39D 109.5 . . ?
C38 C39A H39E 109.5 . . ?
C38 C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C40A H40D 109.5 . . ?
C38 C40A H40E 109.5 . . ?
C38 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C42 C41 C11 121.7(7) . . ?
C46 C41 C11 120.3(6) . . ?
C46 C41 C42 118.0(7) . . ?
O3 C42 C41 115.5(7) . . ?
O3 C42 C43 124.7(7) . . ?
C41 C42 C43 119.9(8) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(8) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(8) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C46 117.5(7) . . ?
C44 C45 C47 123.6(7) . . ?
C46 C45 C47 118.8(7) . . ?
C41 C46 H46 118.4 . . ?
C45 C46 C41 123.3(7) . . ?
C45 C46 H46 118.4 . . ?
C45 C47 C50 112.3(8) . . ?
C48 C47 C45 107.2(7) . . ?
C48 C47 C49 108.4(9) . . ?
C48 C47 C50 107.2(8) . . ?
C49 C47 C45 110.7(7) . . ?
C49 C47 C50 110.8(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C16 118.5(7) . . ?
C52 C51 C56 119.4(7) . . ?
C56 C51 C16 122.1(7) . . ?
O4 C52 C51 115.3(7) . . ?
O4 C52 C53 125.1(8) . . ?
C53 C52 C51 119.6(8) . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(8) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.6(8) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 C56 117.8(8) . . ?
C54 C55 C57 122.5(8) . . ?
C56 C55 C57 119.6(8) . . ?
C51 C56 H56 119.3 . . ?
C55 C56 C51 121.5(8) . . ?
C55 C56 H56 119.3 . . ?
C55 C57 C58 105.0(9) . . ?
C59 C57 C55 115.7(9) . . ?
C59 C57 C58 99.3(11) . . ?
C60 C57 C55 116.2(10) . . ?
C60 C57 C58 91.2(11) . . ?
C60 C57 C59 121.8(11) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O2 C61 H61A 110.0 . . ?
O2 C61 H61B 110.0 . . ?
O2 C61 C62 108.5(7) . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 H61A 110.0 . . ?
C62 C61 H61B 110.0 . . ?
C61 C62 H62A 108.6 . . ?
C61 C62 H62B 108.6 . . ?
C61 C62 C63 114.6(9) . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 H62A 108.6 . . ?
C63 C62 H62B 108.6 . . ?
C62 C63 H63A 108.6 . . ?
C62 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C64 C63 C62 114.6(8) . . ?
C64 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
C63 C64 H64A 108.7 . . ?
C63 C64 H64B 108.7 . . ?
C63 C64 C65 114.3(8) . . ?
H64A C64 H64B 107.6 . . ?
C65 C64 H64A 108.7 . . ?
C65 C64 H64B 108.7 . . ?
O3 C65 C64 105.8(7) . . ?
O3 C65 H65A 110.6 . . ?
O3 C65 H65B 110.6 . . ?
C64 C65 H65A 110.6 . . ?
C64 C65 H65B 110.6 . . ?
H65A C65 H65B 108.7 . . ?
O1 C66 H66A 110.3 . . ?
O1 C66 H66B 110.3 . . ?
O1 C66 C67 107.0(8) . . ?
H66A C66 H66B 108.6 . . ?
C67 C66 H66A 110.3 . . ?
C67 C66 H66B 110.3 . . ?
C66 C67 H67A 108.5 . . ?
C66 C67 H67B 108.5 . . ?
C66 C67 C68 115.1(8) . . ?
H67A C67 H67B 107.5 . . ?
C68 C67 H67A 108.5 . . ?
C68 C67 H67B 108.5 . . ?
C67 C68 H68A 108.9 . . ?
C67 C68 H68B 108.9 . . ?
H68A C68 H68B 107.7 . . ?
C69 C68 C67 113.4(8) . . ?
C69 C68 H68A 108.9 . . ?
C69 C68 H68B 108.9 . . ?
C68 C69 H69A 108.7 . . ?
C68 C69 H69B 108.7 . . ?
C68 C69 C70 114.0(8) . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 H69A 108.7 . . ?
C70 C69 H69B 108.7 . . ?
O4 C70 C69 108.7(7) . . ?
O4 C70 H70A 109.9 . . ?
O4 C70 H70B 109.9 . . ?
C69 C70 H70A 109.9 . . ?
C69 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
C92 O5 C131 117.2(6) . . ?
C102 O6 C136 119.4(6) . . ?
C112 O7 C140 117.4(6) . . ?
C122 O8 C135 118.1(6) . . ?
C72 N5 H5 125.8 . . ?
C72 N5 C75 108.4(6) . . ?
C75 N5 H5 125.8 . . ?
C80 N6 C77 107.2(6) . . ?
C82 N7 H7 125.9 . . ?
C82 N7 C85 108.2(6) . . ?
C85 N7 H7 125.9 . . ?
C90 N8 C87 107.6(6) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C97 C1A H1AA 109.5 . . ?
C97 C1A H1AB 109.5 . . ?
C97 C1A H1AC 109.5 . . ?
C72 C71 C90 124.2(6) . . ?
C72 C71 C91 117.6(6) . . ?
C90 C71 C91 118.0(6) . . ?
N5 C72 C71 127.9(7) . . ?
N5 C72 C73 106.6(6) . . ?
C71 C72 C73 125.4(7) . . ?
C72 C73 H73 125.9 . . ?
C74 C73 C72 108.3(7) . . ?
C74 C73 H73 125.9 . . ?
C73 C74 H74 125.9 . . ?
C73 C74 C75 108.2(7) . . ?
C75 C74 H74 125.9 . . ?
N5 C75 C74 108.4(7) . . ?
N5 C75 C76 125.4(7) . . ?
C76 C75 C74 126.1(7) . . ?
C75 C76 C77 126.1(7) . . ?
C75 C76 C101 116.5(7) . . ?
C77 C76 C101 117.2(7) . . ?
N6 C77 C76 125.6(7) . . ?
N6 C77 C78 109.0(6) . . ?
C76 C77 C78 125.3(7) . . ?
C77 C78 H78 126.5 . . ?
C79 C78 C77 106.9(7) . . ?
C79 C78 H78 126.5 . . ?
C78 C79 H79 125.9 . . ?
C78 C79 C80 108.1(7) . . ?
C80 C79 H79 125.9 . . ?
N6 C80 C79 108.7(6) . . ?
N6 C80 C81 126.1(6) . . ?
C81 C80 C79 124.8(7) . . ?
C80 C81 C111 118.1(6) . . ?
C82 C81 C80 124.2(7) . . ?
C82 C81 C111 117.4(7) . . ?
N7 C82 C81 127.7(7) . . ?
N7 C82 C83 108.3(6) . . ?
C81 C82 C83 124.0(7) . . ?
C82 C83 H83 126.5 . . ?
C84 C83 C82 107.1(7) . . ?
C84 C83 H83 126.5 . . ?
C83 C84 H84 126.3 . . ?
C83 C84 C85 107.3(6) . . ?
C85 C84 H84 126.3 . . ?
N7 C85 C84 109.2(6) . . ?
N7 C85 C86 125.5(6) . . ?
C86 C85 C84 125.3(6) . . ?
C85 C86 C121 118.3(6) . . ?
C87 C86 C85 125.2(7) . . ?
C87 C86 C121 116.5(6) . . ?
N8 C87 C86 126.1(7) . . ?
N8 C87 C88 107.8(6) . . ?
C86 C87 C88 126.1(7) . . ?
C87 C88 H88 125.8 . . ?
C89 C88 C87 108.4(7) . . ?
C89 C88 H88 125.8 . . ?
C88 C89 H89 126.1 . . ?
C88 C89 C90 107.8(7) . . ?
C90 C89 H89 126.1 . . ?
N8 C90 C71 126.4(6) . . ?
N8 C90 C89 108.4(6) . . ?
C71 C90 C89 125.1(7) . . ?
C92 C91 C71 121.4(7) . . ?
C96 C91 C71 120.9(7) . . ?
C96 C91 C92 117.7(7) . . ?
O5 C92 C91 115.0(6) . . ?
C93 C92 O5 124.3(7) . . ?
C93 C92 C91 120.6(8) . . ?
C92 C93 H93 120.1 . . ?
C92 C93 C94 119.8(8) . . ?
C94 C93 H93 120.1 . . ?
C93 C94 H94 119.0 . . ?
C95 C94 C93 122.0(8) . . ?
C95 C94 H94 119.0 . . ?
C94 C95 C96 115.3(8) . . ?
C94 C95 C97 124.1(7) . . ?
C96 C95 C97 120.6(7) . . ?
C91 C96 C95 124.6(7) . . ?
C91 C96 H96 117.7 . . ?
C95 C96 H96 117.7 . . ?
C1A C97 C98A 101(2) . . ?
C95 C97 C1A 113.0(15) . . ?
C95 C97 C98 109.1(8) . . ?
C95 C97 C98A 109.2(16) . . ?
C95 C97 C99A 117.5(14) . . ?
C99 C97 C95 109.0(7) . . ?
C99 C97 C98 108.2(9) . . ?
C99A C97 C1A 108(2) . . ?
C99A C97 C98A 106.5(19) . . ?
C100 C97 C95 107.3(8) . . ?
C100 C97 C98 108.4(8) . . ?
C100 C97 C99 114.8(9) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C98A H98D 109.5 . . ?
C97 C98A H98E 109.5 . . ?
C97 C98A H98F 109.5 . . ?
H98D C98A H98E 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C99A H99D 109.5 . . ?
C97 C99A H99E 109.5 . . ?
C97 C99A H99F 109.5 . . ?
H99D C99A H99E 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C102 C101 C76 119.4(7) . . ?
C106 C101 C76 120.6(7) . . ?
C106 C101 C102 119.6(7) . . ?
O6 C102 C101 115.3(7) . . ?
O6 C102 C103 125.8(8) . . ?
C103 C102 C101 118.9(8) . . ?
C102 C103 H103 119.9 . . ?
C102 C103 C104 120.2(9) . . ?
C104 C103 H103 119.9 . . ?
C103 C104 H104 118.8 . . ?
C105 C104 C103 122.4(8) . . ?
C105 C104 H104 118.8 . . ?
C104 C105 C106 115.9(9) . . ?
C104 C105 C107 121.9(9) . . ?
C106 C105 C107 122.1(9) . . ?
C101 C106 C105 122.9(8) . . ?
C101 C106 H106 118.5 . . ?
C105 C106 H106 118.5 . . ?
C105 C107 C110 105.8(11) . . ?
C108 C107 C105 112.8(10) . . ?
C108 C107 C110 95.4(14) . . ?
C109 C107 C105 113.6(12) . . ?
C109 C107 C108 123.2(14) . . ?
C109 C107 C110 101.6(13) . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C107 C110 H11A 109.5 . . ?
C107 C110 H11B 109.5 . . ?
C107 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 C81 120.1(6) . . ?
C116 C111 C81 120.9(7) . . ?
C116 C111 C112 118.8(7) . . ?
O7 C112 C111 116.0(7) . . ?
O7 C112 C113 124.6(7) . . ?
C113 C112 C111 119.4(7) . . ?
C112 C113 H113 119.7 . . ?
C112 C113 C114 120.7(7) . . ?
C114 C113 H113 119.7 . . ?
C113 C114 H114 119.7 . . ?
C115 C114 C113 120.5(7) . . ?
C115 C114 H114 119.7 . . ?
C114 C115 C116 117.3(7) . . ?
C114 C115 C117 121.9(7) . . ?
C116 C115 C117 120.7(7) . . ?
C111 C116 C115 123.1(7) . . ?
C111 C116 H116 118.4 . . ?
C115 C116 H116 118.4 . . ?
C115 C117 C118 107.5(7) . . ?
C119 C117 C115 112.0(7) . . ?
C119 C117 C118 110.3(9) . . ?
C119 C117 C120 109.8(9) . . ?
C120 C117 C115 109.9(7) . . ?
C120 C117 C118 107.2(8) . . ?
C117 C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C117 C119 H11G 109.5 . . ?
C117 C119 H11H 109.5 . . ?
C117 C119 H11I 109.5 . . ?
H11G C119 H11H 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C122 C121 C86 120.4(6) . . ?
C126 C121 C86 120.3(6) . . ?
C126 C121 C122 119.2(7) . . ?
O8 C122 C121 115.5(6) . . ?
C123 C122 O8 125.8(7) . . ?
C123 C122 C121 118.7(7) . . ?
C122 C123 H123 119.1 . . ?
C122 C123 C124 121.8(7) . . ?
C124 C123 H123 119.1 . . ?
C123 C124 H124 119.2 . . ?
C125 C124 C123 121.5(7) . . ?
C125 C124 H124 119.2 . . ?
C124 C125 C126 116.6(7) . . ?
C124 C125 C127 124.4(7) . . ?
C126 C125 C127 119.0(7) . . ?
C121 C126 C125 122.1(7) . . ?
C121 C126 H126 119.0 . . ?
C125 C126 H126 119.0 . . ?
C128 C127 C125 111.7(7) . . ?
C128 C127 C130 108.4(8) . . ?
C129 C127 C125 110.5(8) . . ?
C129 C127 C128 107.7(8) . . ?
C129 C127 C130 109.2(8) . . ?
C130 C127 C125 109.3(7) . . ?
C127 C128 H12D 109.5 . . ?
C127 C128 H12E 109.5 . . ?
C127 C128 H12F 109.5 . . ?
H12D C128 H12E 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C127 C129 H12G 109.5 . . ?
C127 C129 H12H 109.5 . . ?
C127 C129 H12I 109.5 . . ?
H12G C129 H12H 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C127 C130 H13A 109.5 . . ?
C127 C130 H13B 109.5 . . ?
C127 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
O5 C131 H13D 110.2 . . ?
O5 C131 H13E 110.2 . . ?
O5 C131 C132 107.5(7) . . ?
H13D C131 H13E 108.5 . . ?
C132 C131 H13D 110.2 . . ?
C132 C131 H13E 110.2 . . ?
C131 C132 H13F 109.0 . . ?
C131 C132 H13G 109.0 . . ?
C131 C132 C133 112.7(8) . . ?
H13F C132 H13G 107.8 . . ?
C133 C132 H13F 109.0 . . ?
C133 C132 H13G 109.0 . . ?
C132 C133 H13H 109.1 . . ?
C132 C133 H13I 109.1 . . ?
H13H C133 H13I 107.8 . . ?
C134 C133 C132 112.6(7) . . ?
C134 C133 H13H 109.1 . . ?
C134 C133 H13I 109.1 . . ?
C133 C134 H13J 109.0 . . ?
C133 C134 H13K 109.0 . . ?
H13J C134 H13K 107.8 . . ?
C135 C134 C133 113.0(7) . . ?
C135 C134 H13J 109.0 . . ?
C135 C134 H13K 109.0 . . ?
O8 C135 C134 107.6(6) . . ?
O8 C135 H13L 110.2 . . ?
O8 C135 H13M 110.2 . . ?
C134 C135 H13L 110.2 . . ?
C134 C135 H13M 110.2 . . ?
H13L C135 H13M 108.5 . . ?
O6 C136 H13N 110.2 . . ?
O6 C136 H13O 110.2 . . ?
O6 C136 C137 107.4(7) . . ?
H13N C136 H13O 108.5 . . ?
C137 C136 H13N 110.2 . . ?
C137 C136 H13O 110.2 . . ?
C136 C137 H13P 108.8 . . ?
C136 C137 H13Q 108.8 . . ?
C136 C137 C138 113.9(7) . . ?
H13P C137 H13Q 107.7 . . ?
C138 C137 H13P 108.8 . . ?
C138 C137 H13Q 108.8 . . ?
C137 C138 H13R 109.1 . . ?
C137 C138 H13S 109.1 . . ?
H13R C138 H13S 107.9 . . ?
C139 C138 C137 112.3(7) . . ?
C139 C138 H13R 109.1 . . ?
C139 C138 H13S 109.1 . . ?
C138 C139 H13T 108.9 . . ?
C138 C139 H13U 108.9 . . ?
H13T C139 H13U 107.7 . . ?
C140 C139 C138 113.4(7) . . ?
C140 C139 H13T 108.9 . . ?
C140 C139 H13U 108.9 . . ?
O7 C140 C139 106.9(7) . . ?
O7 C140 H14A 110.3 . . ?
O7 C140 H14B 110.3 . . ?
C139 C140 H14A 110.3 . . ?
C139 C140 H14B 110.3 . . ?
H14A C140 H14B 108.6 . . ?

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
O1 C66 C67 C68 60.4(10) . . . . ?
O2 C32 C33 C34 178.2(9) . . . . ?
O2 C61 C62 C63 -66.3(11) . . . . ?
O3 C42 C43 C44 -177.8(8) . . . . ?
O4 C52 C53 C54 -177.7(8) . . . . ?
N1 C2 C3 C4 2.1(8) . . . . ?
N1 C5 C6 C7 1.2(12) . . . . ?
N1 C5 C6 C31 178.4(6) . . . . ?
N2 C7 C8 C9 1.5(8) . . . . ?
N2 C10 C11 C12 -5.7(11) . . . . ?
N2 C10 C11 C41 174.3(6) . . . . ?
N3 C12 C13 C14 0.3(8) . . . . ?
N3 C15 C16 C17 3.9(12) . . . . ?
N3 C15 C16 C51 177.0(6) . . . . ?
N4 C17 C18 C19 3.3(8) . . . . ?
C1 C2 C3 C4 -175.4(7) . . . . ?
C1 C21 C22 C23 -179.9(7) . . . . ?
C1 C21 C26 O1 -0.4(11) . . . . ?
C1 C21 C26 C25 -179.9(8) . . . . ?
C2 N1 C5 C4 1.7(8) . . . . ?
C2 N1 C5 C6 -171.7(7) . . . . ?
C2 C1 C20 N4 -4.5(12) . . . . ?
C2 C1 C20 C19 175.4(7) . . . . ?
C2 C1 C21 C22 -70.4(10) . . . . ?
C2 C1 C21 C26 108.8(9) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C3 C4 C5 N1 -0.4(8) . . . . ?
C3 C4 C5 C6 173.0(7) . . . . ?
C4 C5 C6 C7 -171.0(7) . . . . ?
C4 C5 C6 C31 6.3(11) . . . . ?
C5 N1 C2 C1 175.1(7) . . . . ?
C5 N1 C2 C3 -2.3(8) . . . . ?
C5 C6 C7 N2 7.5(12) . . . . ?
C5 C6 C7 C8 -175.0(7) . . . . ?
C5 C6 C31 C32 -115.2(8) . . . . ?
C5 C6 C31 C36 63.5(10) . . . . ?
C6 C7 C8 C9 -176.3(7) . . . . ?
C6 C31 C32 O2 -0.6(11) . . . . ?
C6 C31 C32 C33 -179.9(7) . . . . ?
C6 C31 C36 C35 -178.5(7) . . . . ?
C7 N2 C10 C9 4.2(7) . . . . ?
C7 N2 C10 C11 -178.1(6) . . . . ?
C7 C6 C31 C32 62.3(10) . . . . ?
C7 C6 C31 C36 -119.0(8) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C8 C9 C10 N2 -3.3(8) . . . . ?
C8 C9 C10 C11 178.9(6) . . . . ?
C9 C10 C11 C12 171.7(6) . . . . ?
C9 C10 C11 C41 -8.4(10) . . . . ?
C10 N2 C7 C6 174.2(6) . . . . ?
C10 N2 C7 C8 -3.6(7) . . . . ?
C10 C11 C12 N3 -3.4(11) . . . . ?
C10 C11 C12 C13 178.2(7) . . . . ?
C10 C11 C41 C42 -69.0(10) . . . . ?
C10 C11 C41 C46 113.3(8) . . . . ?
C11 C12 C13 C14 179.0(7) . . . . ?
C11 C41 C42 O3 1.4(12) . . . . ?
C11 C41 C42 C43 -178.5(8) . . . . ?
C11 C41 C46 C45 176.1(7) . . . . ?
C12 N3 C15 C14 1.4(8) . . . . ?
C12 N3 C15 C16 -175.3(7) . . . . ?
C12 C11 C41 C42 111.0(9) . . . . ?
C12 C11 C41 C46 -66.7(10) . . . . ?
C12 C13 C14 C15 0.6(8) . . . . ?
C13 C14 C15 N3 -1.2(8) . . . . ?
C13 C14 C15 C16 175.5(7) . . . . ?
C14 C15 C16 C17 -172.2(7) . . . . ?
C14 C15 C16 C51 0.9(11) . . . . ?
C15 N3 C12 C11 -179.7(7) . . . . ?
C15 N3 C12 C13 -1.0(7) . . . . ?
C15 C16 C17 N4 1.1(12) . . . . ?
C15 C16 C17 C18 174.8(7) . . . . ?
C15 C16 C51 C52 -94.6(8) . . . . ?
C15 C16 C51 C56 85.7(9) . . . . ?
C16 C17 C18 C19 -171.2(7) . . . . ?
C16 C51 C52 O4 -3.0(11) . . . . ?
C16 C51 C52 C53 177.3(7) . . . . ?
C16 C51 C56 C55 -179.4(7) . . . . ?
C17 N4 C20 C1 -177.4(7) . . . . ?
C17 N4 C20 C19 2.6(7) . . . . ?
C17 C16 C51 C52 79.1(9) . . . . ?
C17 C16 C51 C56 -100.6(9) . . . . ?
C17 C18 C19 C20 -1.7(8) . . . . ?
C18 C19 C20 N4 -0.5(8) . . . . ?
C18 C19 C20 C1 179.5(7) . . . . ?
C20 N4 C17 C16 171.0(7) . . . . ?
C20 N4 C17 C18 -3.6(7) . . . . ?
C20 C1 C2 N1 0.8(12) . . . . ?
C20 C1 C2 C3 177.7(7) . . . . ?
C20 C1 C21 C22 114.4(8) . . . . ?
C20 C1 C21 C26 -66.5(9) . . . . ?
C21 C1 C2 N1 -174.0(7) . . . . ?
C21 C1 C2 C3 3.0(11) . . . . ?
C21 C1 C20 N4 170.3(7) . . . . ?
C21 C1 C20 C19 -9.7(11) . . . . ?
C21 C22 C23 C24 0.4(12) . . . . ?
C21 C22 C23 C27 -178.4(8) . . . . ?
C22 C21 C26 O1 178.8(7) . . . . ?
C22 C21 C26 C25 -0.8(12) . . . . ?
C22 C23 C24 C25 -2.1(13) . . . . ?
C22 C23 C27 C28 -141.3(9) . . . . ?
C22 C23 C27 C29 101.1(10) . . . . ?
C22 C23 C27 C30 -19.3(12) . . . . ?
C23 C24 C25 C26 2.4(15) . . . . ?
C24 C23 C27 C28 40.0(12) . . . . ?
C24 C23 C27 C29 -77.6(11) . . . . ?
C24 C23 C27 C30 162.0(9) . . . . ?
C24 C25 C26 O1 179.8(8) . . . . ?
C24 C25 C26 C21 -0.7(13) . . . . ?
C26 O1 C66 C67 -168.7(7) . . . . ?
C26 C21 C22 C23 0.9(12) . . . . ?
C27 C23 C24 C25 176.7(9) . . . . ?
C31 C6 C7 N2 -169.7(7) . . . . ?
C31 C6 C7 C8 7.8(10) . . . . ?
C31 C32 C33 C34 -2.5(13) . . . . ?
C32 O2 C61 C62 176.0(8) . . . . ?
C32 C31 C36 C35 0.2(12) . . . . ?
C32 C33 C34 C35 2.1(15) . . . . ?
C33 C34 C35 C36 -0.5(14) . . . . ?
C33 C34 C35 C38 179.9(9) . . . . ?
C34 C35 C36 C31 -0.7(13) . . . . ?
C34 C35 C38 C37 -113.9(13) . . . . ?
C34 C35 C38 C37A -61(3) . . . . ?
C34 C35 C38 C39 124.8(14) . . . . ?
C34 C35 C38 C39A -172(3) . . . . ?
C34 C35 C38 C40 4.0(15) . . . . ?
C34 C35 C38 C40A 72(3) . . . . ?
C36 C31 C32 O2 -179.3(7) . . . . ?
C36 C31 C32 C33 1.4(12) . . . . ?
C36 C35 C38 C37 66.5(13) . . . . ?
C36 C35 C38 C37A 119(3) . . . . ?
C36 C35 C38 C39 -54.9(15) . . . . ?
C36 C35 C38 C39A 9(3) . . . . ?
C36 C35 C38 C40 -175.6(10) . . . . ?
C36 C35 C38 C40A -108(3) . . . . ?
C38 C35 C36 C31 179.0(8) . . . . ?
C41 C11 C12 N3 176.7(6) . . . . ?
C41 C11 C12 C13 -1.8(10) . . . . ?
C41 C42 C43 C44 2.1(13) . . . . ?
C42 O3 C65 C64 -166.4(8) . . . . ?
C42 C41 C46 C45 -1.7(12) . . . . ?
C42 C43 C44 C45 -1.1(13) . . . . ?
C43 C44 C45 C46 -1.2(12) . . . . ?
C43 C44 C45 C47 175.7(8) . . . . ?
C44 C45 C46 C41 2.6(12) . . . . ?
C44 C45 C47 C48 -108.9(10) . . . . ?
C44 C45 C47 C49 133.0(10) . . . . ?
C44 C45 C47 C50 8.6(12) . . . . ?
C46 C41 C42 O3 179.1(7) . . . . ?
C46 C41 C42 C43 -0.7(12) . . . . ?
C46 C45 C47 C48 67.9(10) . . . . ?
C46 C45 C47 C49 -50.1(11) . . . . ?
C46 C45 C47 C50 -174.5(8) . . . . ?
C47 C45 C46 C41 -174.4(8) . . . . ?
C51 C16 C17 N4 -171.9(6) . . . . ?
C51 C16 C17 C18 1.7(11) . . . . ?
C51 C52 C53 C54 2.0(12) . . . . ?
C52 O4 C70 C69 164.9(8) . . . . ?
C52 C51 C56 C55 0.9(12) . . . . ?
C52 C53 C54 C55 1.3(13) . . . . ?
C53 C54 C55 C56 -3.3(13) . . . . ?
C53 C54 C55 C57 174.0(10) . . . . ?
C54 C55 C56 C51 2.2(12) . . . . ?
C54 C55 C57 C58 -104.4(11) . . . . ?
C54 C55 C57 C59 147.2(11) . . . . ?
C54 C55 C57 C60 -5.4(18) . . . . ?
C56 C51 C52 O4 176.6(7) . . . . ?
C56 C51 C52 C53 -3.1(12) . . . . ?
C56 C55 C57 C58 72.8(11) . . . . ?
C56 C55 C57 C59 -35.5(16) . . . . ?
C56 C55 C57 C60 171.8(12) . . . . ?
C57 C55 C56 C51 -175.2(9) . . . . ?
C61 O2 C32 C31 -177.8(8) . . . . ?
C61 O2 C32 C33 1.5(13) . . . . ?
C61 C62 C63 C64 -175.7(8) . . . . ?
C62 C63 C64 C65 179.1(8) . . . . ?
C63 C64 C65 O3 59.8(11) . . . . ?
C65 O3 C42 C41 174.7(8) . . . . ?
C65 O3 C42 C43 -5.4(12) . . . . ?
C66 O1 C26 C21 179.0(7) . . . . ?
C66 O1 C26 C25 -1.5(13) . . . . ?
C66 C67 C68 C69 170.0(8) . . . . ?
C67 C68 C69 C70 -176.6(8) . . . . ?
C68 C69 C70 O4 -63.6(11) . . . . ?
C70 O4 C52 C51 -164.1(8) . . . . ?
C70 O4 C52 C53 15.6(12) . . . . ?
O5 C92 C93 C94 -177.9(8) . . . . ?
O5 C131 C132 C133 63.9(10) . . . . ?
O6 C102 C103 C104 178.2(8) . . . . ?
O6 C136 C137 C138 -58.2(10) . . . . ?
O7 C112 C113 C114 178.6(8) . . . . ?
O8 C122 C123 C124 -179.3(8) . . . . ?
N5 C72 C73 C74 1.8(8) . . . . ?
N5 C75 C76 C77 1.5(12) . . . . ?
N5 C75 C76 C101 176.6(7) . . . . ?
N6 C77 C78 C79 0.0(8) . . . . ?
N6 C80 C81 C82 -2.9(11) . . . . ?
N6 C80 C81 C111 171.1(6) . . . . ?
N7 C82 C83 C84 0.2(8) . . . . ?
N7 C85 C86 C87 4.7(11) . . . . ?
N7 C85 C86 C121 -176.1(6) . . . . ?
N8 C87 C88 C89 1.6(8) . . . . ?
C71 C72 C73 C74 -174.7(7) . . . . ?
C71 C91 C92 O5 0.4(11) . . . . ?
C71 C91 C92 C93 -175.9(8) . . . . ?
C71 C91 C96 C95 176.4(7) . . . . ?
C72 N5 C75 C74 1.6(8) . . . . ?
C72 N5 C75 C76 -176.3(7) . . . . ?
C72 C71 C90 N8 -5.8(10) . . . . ?
C72 C71 C90 C89 177.4(6) . . . . ?
C72 C71 C91 C92 110.2(8) . . . . ?
C72 C71 C91 C96 -67.0(9) . . . . ?
C72 C73 C74 C75 -0.8(8) . . . . ?
C73 C74 C75 N5 -0.4(8) . . . . ?
C73 C74 C75 C76 177.4(7) . . . . ?
C74 C75 C76 C77 -176.0(7) . . . . ?
C74 C75 C76 C101 -0.9(11) . . . . ?
C75 N5 C72 C71 174.4(7) . . . . ?
C75 N5 C72 C73 -2.0(7) . . . . ?
C75 C76 C77 N6 8.4(12) . . . . ?
C75 C76 C77 C78 -176.3(7) . . . . ?
C75 C76 C101 C102 -107.5(8) . . . . ?
C75 C76 C101 C106 64.9(9) . . . . ?
C76 C77 C78 C79 -175.9(7) . . . . ?
C76 C101 C102 O6 -4.7(11) . . . . ?
C76 C101 C102 C103 173.3(7) . . . . ?
C76 C101 C106 C105 -174.2(8) . . . . ?
C77 N6 C80 C79 1.8(7) . . . . ?
C77 N6 C80 C81 -171.6(6) . . . . ?
C77 C76 C101 C102 68.0(9) . . . . ?
C77 C76 C101 C106 -119.6(8) . . . . ?
C77 C78 C79 C80 1.1(8) . . . . ?
C78 C79 C80 N6 -1.8(8) . . . . ?
C78 C79 C80 C81 171.6(6) . . . . ?
C79 C80 C81 C82 -175.3(6) . . . . ?
C79 C80 C81 C111 -1.2(10) . . . . ?
C80 N6 C77 C76 174.7(7) . . . . ?
C80 N6 C77 C78 -1.1(7) . . . . ?
C80 C81 C82 N7 -5.1(11) . . . . ?
C80 C81 C82 C83 173.3(7) . . . . ?
C80 C81 C111 C112 -80.2(9) . . . . ?
C80 C81 C111 C116 95.2(8) . . . . ?
C81 C82 C83 C84 -178.5(6) . . . . ?
C81 C111 C112 O7 -0.8(11) . . . . ?
C81 C111 C112 C113 179.2(7) . . . . ?
C81 C111 C116 C115 -177.6(7) . . . . ?
C82 N7 C85 C84 0.7(7) . . . . ?
C82 N7 C85 C86 178.2(6) . . . . ?
C82 C81 C111 C112 94.3(8) . . . . ?
C82 C81 C111 C116 -90.4(9) . . . . ?
C82 C83 C84 C85 0.3(8) . . . . ?
C83 C84 C85 N7 -0.6(8) . . . . ?
C83 C84 C85 C86 -178.1(6) . . . . ?
C84 C85 C86 C87 -178.2(6) . . . . ?
C84 C85 C86 C121 1.0(10) . . . . ?
C85 N7 C82 C81 178.0(6) . . . . ?
C85 N7 C82 C83 -0.6(7) . . . . ?
C85 C86 C87 N8 6.3(10) . . . . ?
C85 C86 C87 C88 -174.7(6) . . . . ?
C85 C86 C121 C122 -109.9(8) . . . . ?
C85 C86 C121 C126 73.3(9) . . . . ?
C86 C87 C88 C89 -177.5(6) . . . . ?
C86 C121 C122 O8 1.9(11) . . . . ?
C86 C121 C122 C123 -177.9(7) . . . . ?
C86 C121 C126 C125 177.7(7) . . . . ?
C87 N8 C90 C71 -175.0(6) . . . . ?
C87 N8 C90 C89 2.2(7) . . . . ?
C87 C86 C121 C122 69.4(9) . . . . ?
C87 C86 C121 C126 -107.4(8) . . . . ?
C87 C88 C89 C90 -0.2(8) . . . . ?
C88 C89 C90 N8 -1.3(7) . . . . ?
C88 C89 C90 C71 176.0(6) . . . . ?
C90 N8 C87 C86 176.8(6) . . . . ?
C90 N8 C87 C88 -2.4(7) . . . . ?
C90 C71 C72 N5 -6.6(11) . . . . ?
C90 C71 C72 C73 169.1(7) . . . . ?
C90 C71 C91 C92 -64.0(9) . . . . ?
C90 C71 C91 C96 118.7(8) . . . . ?
C91 C71 C72 N5 179.5(6) . . . . ?
C91 C71 C72 C73 -4.7(10) . . . . ?
C91 C71 C90 N8 168.0(6) . . . . ?
C91 C71 C90 C89 -8.8(10) . . . . ?
C91 C92 C93 C94 -1.9(13) . . . . ?
C92 O5 C131 C132 -174.2(7) . . . . ?
C92 C91 C96 C95 -0.9(12) . . . . ?
C92 C93 C94 C95 2.0(14) . . . . ?
C93 C94 C95 C96 -1.5(12) . . . . ?
C93 C94 C95 C97 180.0(8) . . . . ?
C94 C95 C96 C91 1.0(12) . . . . ?
C94 C95 C97 C1A 168(2) . . . . ?
C94 C95 C97 C98 -7.7(12) . . . . ?
C94 C95 C97 C98A 56.5(17) . . . . ?
C94 C95 C97 C99 -125.7(10) . . . . ?
C94 C95 C97 C99A -65(2) . . . . ?
C94 C95 C97 C100 109.5(10) . . . . ?
C96 C91 C92 O5 177.7(7) . . . . ?
C96 C91 C92 C93 1.4(12) . . . . ?
C96 C95 C97 C1A -11(2) . . . . ?
C96 C95 C97 C98 173.8(8) . . . . ?
C96 C95 C97 C98A -121.9(16) . . . . ?
C96 C95 C97 C99 55.9(11) . . . . ?
C96 C95 C97 C99A 116.6(18) . . . . ?
C96 C95 C97 C100 -69.0(11) . . . . ?
C97 C95 C96 C91 179.6(7) . . . . ?
C101 C76 C77 N6 -166.6(7) . . . . ?
C101 C76 C77 C78 8.6(11) . . . . ?
C101 C102 C103 C104 0.4(13) . . . . ?
C102 O6 C136 C137 175.9(7) . . . . ?
C102 C101 C106 C105 -1.9(12) . . . . ?
C102 C103 C104 C105 -0.7(15) . . . . ?
C103 C104 C105 C106 -0.1(14) . . . . ?
C103 C104 C105 C107 -176.3(11) . . . . ?
C104 C105 C106 C101 1.5(13) . . . . ?
C104 C105 C107 C108 -170.5(13) . . . . ?
C104 C105 C107 C109 43.2(19) . . . . ?
C104 C105 C107 C110 -67.5(15) . . . . ?
C106 C101 C102 O6 -177.1(7) . . . . ?
C106 C101 C102 C103 0.9(12) . . . . ?
C106 C105 C107 C108 13.6(19) . . . . ?
C106 C105 C107 C109 -132.7(14) . . . . ?
C106 C105 C107 C110 116.6(12) . . . . ?
C107 C105 C106 C101 177.6(10) . . . . ?
C111 C81 C82 N7 -179.2(6) . . . . ?
C111 C81 C82 C83 -0.8(10) . . . . ?
C111 C112 C113 C114 -1.4(12) . . . . ?
C112 O7 C140 C139 -160.8(7) . . . . ?
C112 C111 C116 C115 -2.2(12) . . . . ?
C112 C113 C114 C115 -2.8(12) . . . . ?
C113 C114 C115 C116 4.3(11) . . . . ?
C113 C114 C115 C117 -172.9(7) . . . . ?
C114 C115 C116 C111 -1.8(11) . . . . ?
C114 C115 C117 C118 104.1(9) . . . . ?
C114 C115 C117 C119 -17.2(12) . . . . ?
C114 C115 C117 C120 -139.5(8) . . . . ?
C116 C111 C112 O7 -176.2(7) . . . . ?
C116 C111 C112 C113 3.8(12) . . . . ?
C116 C115 C117 C118 -73.0(10) . . . . ?
C116 C115 C117 C119 165.7(9) . . . . ?
C116 C115 C117 C120 43.4(10) . . . . ?
C117 C115 C116 C111 175.4(7) . . . . ?
C121 C86 C87 N8 -172.9(6) . . . . ?
C121 C86 C87 C88 6.1(10) . . . . ?
C121 C122 C123 C124 0.5(12) . . . . ?
C122 O8 C135 C134 164.1(7) . . . . ?
C122 C121 C126 C125 0.9(12) . . . . ?
C122 C123 C124 C125 0.3(13) . . . . ?
C123 C124 C125 C126 -0.5(12) . . . . ?
C123 C124 C125 C127 -179.9(9) . . . . ?
C124 C125 C126 C121 0.0(12) . . . . ?
C124 C125 C127 C128 2.8(13) . . . . ?
C124 C125 C127 C129 122.7(10) . . . . ?
C124 C125 C127 C130 -117.1(10) . . . . ?
C126 C121 C122 O8 178.7(7) . . . . ?
C126 C121 C122 C123 -1.1(12) . . . . ?
C126 C125 C127 C128 -176.5(8) . . . . ?
C126 C125 C127 C129 -56.6(11) . . . . ?
C126 C125 C127 C130 63.6(11) . . . . ?
C127 C125 C126 C121 179.3(8) . . . . ?
C131 O5 C92 C91 175.5(7) . . . . ?
C131 O5 C92 C93 -8.3(12) . . . . ?
C131 C132 C133 C134 174.4(7) . . . . ?
C132 C133 C134 C135 -177.0(7) . . . . ?
C133 C134 C135 O8 -60.2(9) . . . . ?
C135 O8 C122 C121 -174.3(7) . . . . ?
C135 O8 C122 C123 5.5(12) . . . . ?
C136 O6 C102 C101 178.7(7) . . . . ?
C136 O6 C102 C103 0.8(12) . . . . ?
C136 C137 C138 C139 -166.6(8) . . . . ?
C137 C138 C139 C140 175.3(8) . . . . ?
C138 C139 C140 O7 67.1(10) . . . . ?
C140 O7 C112 C111 158.0(7) . . . . ?
C140 O7 C112 C113 -22.1(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.57(5)
2 0.43(5)

# start Validation Reply Form
_vrf_PLAT340_oDL5cTtPP           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01214 Ang.  
RESPONSE: This is due to moderate data quality.
;
# END Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_oDL4cTtPP
_database_code_depnum_ccdc_archive 'CCDC 1811204'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        oDL4cTtPP
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C71 H77 Cl9 N4 O4'
_chemical_formula_sum            'C71 H77 Cl9 N4 O4'
_chemical_formula_weight         1369.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   15.8871(7)
_cell_length_b                   15.3880(6)
_cell_length_c                   28.3212(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.078(4)
_cell_angle_gamma                90
_cell_volume                     6837.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8326
_cell_measurement_theta_min      3.1640
_cell_measurement_theta_max      71.0330

_exptl_crystal_description       Bloc
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.774
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23686
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.817
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_full        67.249
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12255
_reflns_number_gt                9453
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1575P)²+24.3587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12255
_refine_ls_number_parameters     836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0923
_refine_ls_wR_factor_ref         0.2835
_refine_ls_wR_factor_gt          0.2596
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Cl1 Cl 0.33108(12) 0.24604(13) 0.29480(7) 0.0684(5) Uani 1 1 d . . . . .
Cl2 Cl 0.24607(16) 0.29452(13) 0.20103(6) 0.0808(6) Uani 1 1 d . . . . .
Cl3 Cl 0.15610(16) 0.30491(14) 0.28137(7) 0.0839(7) Uani 1 1 d . . . . .
Cl4 Cl 0.41881(11) 0.43001(13) 0.48023(6) 0.0650(5) Uani 1 1 d . . . . .
Cl5 Cl 0.41015(14) 0.46788(15) 0.38003(7) 0.0774(6) Uani 1 1 d . . . . .
Cl6 Cl 0.32322(11) 0.83495(14) 0.57345(8) 0.0723(5) Uani 1 1 d . . . . .
Cl7 Cl 0.46902(14) 0.93276(17) 0.55881(10) 0.0971(8) Uani 1 1 d . . . . .
Cl8 Cl 0.28433(14) 0.3558(2) 0.41226(8) 0.0945(8) Uani 1 1 d . . . . .
Cl9 Cl 0.48900(15) 0.75490(15) 0.58919(8) 0.0841(6) Uani 1 1 d . . . . .
N1 N 0.8225(2) 0.6336(2) 0.39306(11) 0.0180(7) Uani 1 1 d . . . . .
H1 H 0.865500 0.637775 0.378207 0.022 Uiso 1 1 calc R U . . .
N2 N 1.0004(2) 0.6810(2) 0.41887(11) 0.0181(7) Uani 1 1 d . . . . .
N3 N 1.0480(2) 0.6010(2) 0.33394(11) 0.0147(6) Uani 1 1 d . . . . .
H3A H 1.001255 0.617231 0.342925 0.018 Uiso 1 1 calc R U . . .
N4 N 0.8689(2) 0.5653(2) 0.30511(11) 0.0164(7) Uani 1 1 d . . . . .
O1 O 0.70681(19) 0.3838(2) 0.35254(10) 0.0246(7) Uani 1 1 d . . . . .
O2 O 0.94065(19) 0.35497(18) 0.24907(10) 0.0215(6) Uani 1 1 d . . . . .
O3 O 0.9432(3) 0.6162(3) 0.54670(12) 0.0479(11) Uani 1 1 d . . . . .
O4 O 1.2177(2) 0.5845(2) 0.48196(12) 0.0377(8) Uani 1 1 d . . . . .
C1 C 0.7468(3) 0.5936(3) 0.37522(14) 0.0211(9) Uani 1 1 d . . . . .
C2 C 0.6938(3) 0.6013(3) 0.41119(15) 0.0253(9) Uani 1 1 d . . . . .
H2 H 0.638731 0.579588 0.409290 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7373(3) 0.6459(3) 0.44872(15) 0.0271(10) Uani 1 1 d . . . . .
H3 H 0.716840 0.660615 0.476679 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8197(3) 0.6661(3) 0.43783(14) 0.0226(9) Uani 1 1 d . . . . .
C5 C 0.8864(3) 0.7090(3) 0.46668(14) 0.0214(9) Uani 1 1 d . . . . .
C6 C 0.9690(3) 0.7199(3) 0.45541(13) 0.0204(9) Uani 1 1 d . . . . .
C7 C 1.0348(3) 0.7714(3) 0.48460(14) 0.0211(9) Uani 1 1 d . . . . .
H7 H 1.028273 0.805137 0.511011 0.025 Uiso 1 1 calc R U . . .
C8 C 1.1065(3) 0.7605(3) 0.46594(14) 0.0222(9) Uani 1 1 d . . . . .
H8 H 1.159399 0.785417 0.476683 0.027 Uiso 1 1 calc R U . . .
C9 C 1.0851(3) 0.7020(3) 0.42556(14) 0.0194(8) Uani 1 1 d . . . . .
C10 C 1.1463(3) 0.6680(3) 0.39986(14) 0.0201(8) Uani 1 1 d . . . . .
C11 C 1.1278(3) 0.6189(2) 0.35801(14) 0.0176(8) Uani 1 1 d . . . . .
C12 C 1.1868(3) 0.5794(3) 0.33143(15) 0.0215(8) Uani 1 1 d . . . . .
H12 H 1.245825 0.580488 0.339405 0.026 Uiso 1 1 calc R U . . .
C13 C 1.1419(3) 0.5399(3) 0.29242(14) 0.0193(8) Uani 1 1 d . . . . .
H13 H 1.164932 0.509322 0.269155 0.023 Uiso 1 1 calc R U . . .
C14 C 1.0532(3) 0.5534(2) 0.29339(13) 0.0165(8) Uani 1 1 d . . . . .
C15 C 0.9844(3) 0.5267(2) 0.25991(13) 0.0160(8) Uani 1 1 d . . . . .
C16 C 0.8979(3) 0.5391(2) 0.26458(13) 0.0155(8) Uani 1 1 d . . . . .
C17 C 0.8277(3) 0.5159(2) 0.22767(13) 0.0171(8) Uani 1 1 d . . . . .
H17 H 0.831406 0.499163 0.196511 0.020 Uiso 1 1 calc R U . . .
C18 C 0.7561(3) 0.5230(3) 0.24702(13) 0.0179(8) Uani 1 1 d . . . . .
H18 H 0.700700 0.512044 0.232069 0.022 Uiso 1 1 calc R U . . .
C19 C 0.7827(3) 0.5513(2) 0.29611(14) 0.0176(8) Uani 1 1 d . . . . .
C20 C 0.7269(3) 0.5569(3) 0.32986(14) 0.0185(8) Uani 1 1 d . . . . .
C21 C 0.6434(3) 0.5113(3) 0.31583(14) 0.0200(8) Uani 1 1 d . . . . .
C22 C 0.6383(3) 0.4226(3) 0.32437(14) 0.0214(9) Uani 1 1 d . . . . .
C23 C 0.5648(3) 0.3770(3) 0.30578(17) 0.0270(9) Uani 1 1 d . . . . .
H23 H 0.560918 0.317846 0.311797 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4977(3) 0.4196(3) 0.27844(17) 0.0292(10) Uani 1 1 d . . . . .
H24 H 0.449408 0.388205 0.265660 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5005(3) 0.5087(3) 0.26952(16) 0.0265(10) Uani 1 1 d . . . . .
C26 C 0.5735(3) 0.5532(3) 0.28910(15) 0.0242(9) Uani 1 1 d . . . . .
H26 H 0.576061 0.612869 0.284344 0.029 Uiso 1 1 calc R U . . .
C27 C 0.7422(3) 0.3071(3) 0.33435(15) 0.0238(9) Uani 1 1 d . . . . .
H27A H 0.696597 0.266947 0.322702 0.029 Uiso 1 1 calc R U . . .
H27B H 0.779966 0.278758 0.360023 0.029 Uiso 1 1 calc R U . . .
C28 C 0.7915(3) 0.3289(3) 0.29405(15) 0.0247(9) Uani 1 1 d . . . . .
H28A H 0.825009 0.380927 0.302562 0.030 Uiso 1 1 calc R U . . .
H28B H 0.751314 0.341666 0.265417 0.030 Uiso 1 1 calc R U . . .
C29 C 0.8508(3) 0.2564(3) 0.28299(16) 0.0259(9) Uani 1 1 d . . . . .
H29A H 0.894150 0.247132 0.310719 0.031 Uiso 1 1 calc R U . . .
H29B H 0.818226 0.203080 0.277183 0.031 Uiso 1 1 calc R U . . .
C30 C 0.8938(3) 0.2753(3) 0.24023(16) 0.0265(10) Uani 1 1 d . . . . .
H30A H 0.932137 0.228256 0.235380 0.032 Uiso 1 1 calc R U . . .
H30B H 0.851487 0.280863 0.211696 0.032 Uiso 1 1 calc R U . . .
C31 C 0.9771(3) 0.3894(3) 0.21255(14) 0.0191(8) Uani 1 1 d . . . . .
C32 C 0.9918(3) 0.3432(3) 0.17250(15) 0.0214(9) Uani 1 1 d . . . . .
H32 H 0.973180 0.286053 0.168278 0.026 Uiso 1 1 calc R U . . .
C33 C 1.0340(3) 0.3820(3) 0.13883(14) 0.0221(9) Uani 1 1 d . . . . .
H33 H 1.044076 0.349672 0.112538 0.027 Uiso 1 1 calc R U . . .
C34 C 1.0618(3) 0.4681(3) 0.14316(14) 0.0179(8) Uani 1 1 d . . . . .
C35 C 1.0448(3) 0.5137(3) 0.18298(14) 0.0179(8) Uani 1 1 d . . . . .
H35 H 1.061951 0.571439 0.186628 0.021 Uiso 1 1 calc R U . . .
C36 C 1.0027(2) 0.4761(3) 0.21775(14) 0.0172(8) Uani 1 1 d . . . . .
C37 C 0.8720(3) 0.7422(3) 0.51469(15) 0.0248(9) Uani 1 1 d . . . . .
C38 C 0.8261(3) 0.8169(3) 0.51949(15) 0.0222(9) Uani 1 1 d . . . . .
H38 H 0.798099 0.843969 0.492099 0.027 Uiso 1 1 calc R U . . .
C39 C 0.8202(3) 0.8533(3) 0.56406(15) 0.0251(9) Uani 1 1 d . . . . .
C40 C 0.8663(3) 0.8109(4) 0.60397(16) 0.0347(11) Uani 1 1 d . . . . .
H40 H 0.867635 0.835382 0.634093 0.042 Uiso 1 1 calc R U . . .
C41 C 0.9096(4) 0.7342(4) 0.59995(16) 0.0384(12) Uani 1 1 d . . . . .
H41 H 0.938019 0.707402 0.627338 0.046 Uiso 1 1 calc R U . . .
C42 C 0.9114(3) 0.6967(4) 0.55576(17) 0.0353(11) Uani 1 1 d . . . . .
C43 C 0.9968(5) 0.5666(4) 0.58319(19) 0.0510(16) Uani 1 1 d . . . . .
H43A H 0.987979 0.504902 0.577241 0.061 Uiso 1 1 calc R U . . .
H43B H 0.982010 0.579751 0.614356 0.061 Uiso 1 1 calc R U . . .
C44 C 1.0875(4) 0.5891(5) 0.58239(19) 0.0516(15) Uani 1 1 d . . . . .
H44A H 1.122966 0.559850 0.608643 0.062 Uiso 1 1 calc R U . . .
H44B H 1.095080 0.651232 0.587183 0.062 Uiso 1 1 calc R U . . .
C45 C 1.1172(4) 0.5634(4) 0.53517(19) 0.0430(13) Uani 1 1 d . . . . .
H45A H 1.117503 0.500579 0.532684 0.052 Uiso 1 1 calc R U . . .
H45B H 1.076660 0.585617 0.508679 0.052 Uiso 1 1 calc R U . . .
C46 C 1.2054(3) 0.5978(3) 0.53102(17) 0.0364(12) Uani 1 1 d . . . . .
H46A H 1.209394 0.659085 0.539027 0.044 Uiso 1 1 calc R U . . .
H46B H 1.248484 0.566673 0.552652 0.044 Uiso 1 1 calc R U . . .
C47 C 1.2710(3) 0.6398(3) 0.46303(17) 0.0317(10) Uani 1 1 d . . . . .
C48 C 1.3562(4) 0.6516(4) 0.4822(2) 0.0451(14) Uani 1 1 d . . . . .
H48 H 1.378389 0.625875 0.511200 0.054 Uiso 1 1 calc R U . . .
C49 C 1.4085(3) 0.7019(4) 0.4580(2) 0.0460(14) Uani 1 1 d . . . . .
H49 H 1.465442 0.708908 0.471300 0.055 Uiso 1 1 calc R U . . .
C50 C 1.3786(3) 0.7416(3) 0.4151(2) 0.0378(12) Uani 1 1 d . . . . .
C51 C 1.2924(3) 0.7297(3) 0.39671(17) 0.0293(10) Uani 1 1 d . . . . .
H51 H 1.270368 0.755803 0.367776 0.035 Uiso 1 1 calc R U . . .
C52 C 1.2389(3) 0.6805(3) 0.42003(16) 0.0255(9) Uani 1 1 d . . . . .
C53 C 0.4274(3) 0.5541(4) 0.2370(2) 0.0468(15) Uani 1 1 d . . . . .
C54 C 0.3473(9) 0.5439(11) 0.2534(6) 0.051(4) Uani 0.544(12) 1 d . . P A 1
H54A H 0.303186 0.570674 0.231088 0.076 Uiso 0.544(12) 1 calc R U P A 1
H54B H 0.349932 0.571025 0.284148 0.076 Uiso 0.544(12) 1 calc R U P A 1
H54C H 0.335105 0.483157 0.256055 0.076 Uiso 0.544(12) 1 calc R U P A 1
C55 C 0.4476(7) 0.6423(8) 0.2221(5) 0.051(3) Uani 0.544(12) 1 d . . P A 1
H55A H 0.500917 0.641529 0.210171 0.077 Uiso 0.544(12) 1 calc R U P A 1
H55B H 0.451694 0.680942 0.248965 0.077 Uiso 0.544(12) 1 calc R U P A 1
H55C H 0.403329 0.662045 0.197347 0.077 Uiso 0.544(12) 1 calc R U P A 1
C56 C 0.4197(6) 0.4983(8) 0.1841(4) 0.045(3) Uani 0.544(12) 1 d . . P A 1
H56A H 0.378530 0.526100 0.160434 0.067 Uiso 0.544(12) 1 calc R U P A 1
H56B H 0.402044 0.439643 0.188737 0.067 Uiso 0.544(12) 1 calc R U P A 1
H56C H 0.474174 0.497825 0.173484 0.067 Uiso 0.544(12) 1 calc R U P A 1
C54' C 0.3424(10) 0.5064(12) 0.2355(8) 0.050(5) Uani 0.456(12) 1 d . . P A 2
H54D H 0.296720 0.543163 0.220982 0.075 Uiso 0.456(12) 1 calc R U P A 2
H54E H 0.334255 0.491993 0.267416 0.075 Uiso 0.456(12) 1 calc R U P A 2
H54F H 0.343003 0.454093 0.217039 0.075 Uiso 0.456(12) 1 calc R U P A 2
C55' C 0.4508(9) 0.5885(11) 0.1954(4) 0.050(4) Uani 0.456(12) 1 d . . P A 2
H55D H 0.460560 0.542026 0.174332 0.076 Uiso 0.456(12) 1 calc R U P A 2
H55E H 0.502073 0.622006 0.203437 0.076 Uiso 0.456(12) 1 calc R U P A 2
H55F H 0.405973 0.625201 0.179861 0.076 Uiso 0.456(12) 1 calc R U P A 2
C56' C 0.4026(7) 0.6435(8) 0.2697(4) 0.037(3) Uani 0.456(12) 1 d . . P A 2
H56D H 0.449016 0.684067 0.273138 0.056 Uiso 0.456(12) 1 calc R U P A 2
H56E H 0.392874 0.624796 0.300723 0.056 Uiso 0.456(12) 1 calc R U P A 2
H56F H 0.352041 0.670967 0.253257 0.056 Uiso 0.456(12) 1 calc R U P A 2
C57 C 1.1103(3) 0.5071(3) 0.10569(14) 0.0210(9) Uani 1 1 d . . . . .
C58 C 1.0568(3) 0.4998(3) 0.05579(15) 0.0281(10) Uani 1 1 d . . . . .
H58A H 1.006119 0.534227 0.054552 0.042 Uiso 1 1 calc R U . . .
H58B H 1.041404 0.440164 0.049313 0.042 Uiso 1 1 calc R U . . .
H58C H 1.089427 0.520464 0.032286 0.042 Uiso 1 1 calc R U . . .
C59 C 1.1943(3) 0.4560(3) 0.10617(17) 0.0295(10) Uani 1 1 d . . . . .
H59A H 1.225328 0.480123 0.082820 0.044 Uiso 1 1 calc R U . . .
H59B H 1.181476 0.396112 0.098695 0.044 Uiso 1 1 calc R U . . .
H59C H 1.228174 0.460018 0.137313 0.044 Uiso 1 1 calc R U . . .
C60 C 1.1315(3) 0.6026(3) 0.11487(16) 0.0288(10) Uani 1 1 d . . . . .
H60A H 1.079973 0.634424 0.116316 0.043 Uiso 1 1 calc R U . . .
H60B H 1.158516 0.625123 0.089422 0.043 Uiso 1 1 calc R U . . .
H60C H 1.169304 0.608566 0.144666 0.043 Uiso 1 1 calc R U . . .
C61 C 0.7673(3) 0.9341(3) 0.57019(15) 0.0294(10) Uani 1 1 d . . . . .
C62 C 0.7125(4) 0.9625(4) 0.52349(19) 0.0485(15) Uani 1 1 d . . . . .
H62A H 0.748532 0.974728 0.500095 0.073 Uiso 1 1 calc R U . . .
H62B H 0.681080 1.013774 0.529023 0.073 Uiso 1 1 calc R U . . .
H62C H 0.673487 0.916756 0.511993 0.073 Uiso 1 1 calc R U . . .
C63 C 0.7073(3) 0.9150(4) 0.60689(18) 0.0349(11) Uani 1 1 d . . . . .
H63A H 0.670730 0.964023 0.608914 0.052 Uiso 1 1 calc R U . . .
H63B H 0.740633 0.904234 0.637668 0.052 Uiso 1 1 calc R U . . .
H63C H 0.673309 0.864705 0.596897 0.052 Uiso 1 1 calc R U . . .
C64 C 0.8265(4) 1.0102(4) 0.58863(19) 0.0395(12) Uani 1 1 d . . . . .
H64A H 0.859441 1.026813 0.564427 0.059 Uiso 1 1 calc R U . . .
H64B H 0.864183 0.992390 0.616879 0.059 Uiso 1 1 calc R U . . .
H64C H 0.792934 1.058639 0.596061 0.059 Uiso 1 1 calc R U . . .
C65 C 1.4389(3) 0.7946(4) 0.3887(2) 0.0496(15) Uani 1 1 d . . . . .
C66 C 1.3937(5) 0.8375(6) 0.3434(3) 0.076(2) Uani 1 1 d . . . . .
H66A H 1.368259 0.793703 0.321602 0.113 Uiso 1 1 calc R U . . .
H66B H 1.434185 0.870221 0.328802 0.113 Uiso 1 1 calc R U . . .
H66C H 1.350241 0.875769 0.351250 0.113 Uiso 1 1 calc R U . . .
C67 C 1.5101(6) 0.7360(8) 0.3767(5) 0.115(4) Uani 1 1 d . . . . .
H67A H 1.544487 0.716698 0.405767 0.173 Uiso 1 1 calc R U . . .
H67B H 1.544962 0.767976 0.357980 0.173 Uiso 1 1 calc R U . . .
H67C H 1.485796 0.686651 0.358854 0.173 Uiso 1 1 calc R U . . .
C68 C 1.4762(5) 0.8696(6) 0.4214(4) 0.087(3) Uani 1 1 d . . . . .
H68A H 1.430601 0.904073 0.430077 0.130 Uiso 1 1 calc R U . . .
H68B H 1.511610 0.905265 0.404845 0.130 Uiso 1 1 calc R U . . .
H68C H 1.509653 0.846333 0.449811 0.130 Uiso 1 1 calc R U . . .
C69 C 0.4224(4) 0.8299(5) 0.5550(3) 0.0585(17) Uani 1 1 d . . . . .
H69 H 0.414265 0.811187 0.521555 0.070 Uiso 1 1 calc R U . . .
C70 C 0.3455(6) 0.4423(5) 0.4257(2) 0.080(3) Uani 1 1 d . . . . .
H70 H 0.308689 0.492228 0.429150 0.096 Uiso 1 1 calc R U . . .
C71 C 0.2337(4) 0.2493(3) 0.25608(19) 0.0405(12) Uani 1 1 d . . . . .
H71 H 0.214050 0.189333 0.250301 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C71 1.751(6) . ?
Cl2 C71 1.746(5) . ?
Cl3 C71 1.744(6) . ?
Cl4 C70 1.791(7) . ?
Cl5 C70 1.817(9) . ?
Cl6 C69 1.738(7) . ?
Cl7 C69 1.743(8) . ?
Cl8 C70 1.657(11) . ?
Cl9 C69 1.751(7) . ?
N1 C4 1.370(5) . ?
N1 C1 1.375(6) . ?
N2 C6 1.357(5) . ?
N2 C9 1.366(6) . ?
N3 C11 1.369(5) . ?
N3 C14 1.375(5) . ?
N4 C16 1.364(5) . ?
N4 C19 1.369(5) . ?
O1 C22 1.379(5) . ?
O1 C27 1.437(5) . ?
O2 C31 1.369(5) . ?
O2 C30 1.435(5) . ?
O3 C42 1.377(6) . ?
O3 C43 1.449(6) . ?
O4 C47 1.368(6) . ?
O4 C46 1.448(6) . ?
C1 C20 1.393(6) . ?
C1 C2 1.425(6) . ?
C2 C3 1.358(7) . ?
C3 C4 1.426(6) . ?
C4 C5 1.398(6) . ?
C5 C6 1.409(6) . ?
C5 C37 1.503(6) . ?
C6 C7 1.460(6) . ?
C7 C8 1.339(6) . ?
C8 C9 1.453(6) . ?
C9 C10 1.405(6) . ?
C10 C11 1.397(6) . ?
C10 C52 1.504(6) . ?
C11 C12 1.426(6) . ?
C12 C13 1.360(6) . ?
C13 C14 1.429(6) . ?
C14 C15 1.391(6) . ?
C15 C16 1.414(6) . ?
C15 C36 1.492(5) . ?
C16 C17 1.449(5) . ?
C17 C18 1.342(6) . ?
C18 C19 1.455(5) . ?
C19 C20 1.406(6) . ?
C20 C21 1.498(6) . ?
C21 C22 1.390(6) . ?
C21 C26 1.399(6) . ?
C22 C23 1.393(6) . ?
C23 C24 1.381(7) . ?
C24 C25 1.395(7) . ?
C25 C26 1.385(6) . ?
C25 C53 1.533(6) . ?
C27 C28 1.520(6) . ?
C28 C29 1.524(6) . ?
C29 C30 1.510(6) . ?
C31 C32 1.389(6) . ?
C31 C36 1.397(6) . ?
C32 C33 1.384(6) . ?
C33 C34 1.396(6) . ?
C34 C35 1.391(5) . ?
C34 C57 1.529(6) . ?
C35 C36 1.399(6) . ?
C37 C38 1.378(6) . ?
C37 C42 1.417(6) . ?
C38 C39 1.398(6) . ?
C39 C40 1.406(7) . ?
C39 C61 1.527(6) . ?
C40 C41 1.380(8) . ?
C41 C42 1.383(7) . ?
C43 C44 1.486(10) . ?
C44 C45 1.538(8) . ?
C45 C46 1.520(8) . ?
C47 C48 1.388(7) . ?
C47 C52 1.393(7) . ?
C48 C49 1.391(9) . ?
C49 C50 1.378(8) . ?
C50 C51 1.397(7) . ?
C50 C65 1.538(8) . ?
C51 C52 1.383(7) . ?
C53 C55' 1.394(14) . ?
C53 C54 1.431(15) . ?
C53 C55 1.472(13) . ?
C53 C54' 1.532(17) . ?
C53 C56 1.715(13) . ?
C53 C56' 1.737(14) . ?
C57 C60 1.521(6) . ?
C57 C58 1.534(6) . ?
C57 C59 1.546(6) . ?
C61 C62 1.528(7) . ?
C61 C64 1.540(7) . ?
C61 C63 1.545(6) . ?
C65 C66 1.519(10) . ?
C65 C67 1.526(10) . ?
C65 C68 1.540(11) . ?

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
C4 N1 C1 110.5(3) . . ?
C6 N2 C9 105.2(3) . . ?
C11 N3 C14 110.5(3) . . ?
C16 N4 C19 104.9(3) . . ?
C22 O1 C27 117.7(3) . . ?
C31 O2 C30 117.9(3) . . ?
C42 O3 C43 122.2(4) . . ?
C47 O4 C46 118.3(4) . . ?
N1 C1 C20 125.4(4) . . ?
N1 C1 C2 106.3(4) . . ?
C20 C1 C2 128.3(4) . . ?
C3 C2 C1 108.5(4) . . ?
C2 C3 C4 108.2(4) . . ?
N1 C4 C5 125.5(4) . . ?
N1 C4 C3 106.6(4) . . ?
C5 C4 C3 127.9(4) . . ?
C4 C5 C6 124.9(4) . . ?
C4 C5 C37 118.7(4) . . ?
C6 C5 C37 116.4(4) . . ?
N2 C6 C5 126.0(4) . . ?
N2 C6 C7 110.8(4) . . ?
C5 C6 C7 123.1(4) . . ?
C8 C7 C6 106.6(4) . . ?
C7 C8 C9 106.2(4) . . ?
N2 C9 C10 125.9(4) . . ?
N2 C9 C8 111.0(4) . . ?
C10 C9 C8 122.9(4) . . ?
C11 C10 C9 124.8(4) . . ?
C11 C10 C52 117.0(4) . . ?
C9 C10 C52 118.1(4) . . ?
N3 C11 C10 125.8(4) . . ?
N3 C11 C12 106.5(3) . . ?
C10 C11 C12 127.6(4) . . ?
C13 C12 C11 108.4(4) . . ?
C12 C13 C14 108.1(4) . . ?
N3 C14 C15 125.6(4) . . ?
N3 C14 C13 106.4(3) . . ?
C15 C14 C13 128.0(4) . . ?
C14 C15 C16 124.5(3) . . ?
C14 C15 C36 117.9(3) . . ?
C16 C15 C36 117.4(3) . . ?
N4 C16 C15 125.6(3) . . ?
N4 C16 C17 110.8(3) . . ?
C15 C16 C17 123.3(3) . . ?
C18 C17 C16 106.9(3) . . ?
C17 C18 C19 106.1(4) . . ?
N4 C19 C20 125.7(4) . . ?
N4 C19 C18 110.9(3) . . ?
C20 C19 C18 123.3(4) . . ?
C1 C20 C19 125.2(4) . . ?
C1 C20 C21 119.8(4) . . ?
C19 C20 C21 114.7(3) . . ?
C22 C21 C26 119.0(4) . . ?
C22 C21 C20 119.1(4) . . ?
C26 C21 C20 121.4(4) . . ?
O1 C22 C21 117.6(4) . . ?
O1 C22 C23 122.6(4) . . ?
C21 C22 C23 119.8(4) . . ?
C24 C23 C22 120.0(4) . . ?
C23 C24 C25 121.6(4) . . ?
C26 C25 C24 117.6(4) . . ?
C26 C25 C53 121.4(4) . . ?
C24 C25 C53 120.9(4) . . ?
C25 C26 C21 122.1(4) . . ?
O1 C27 C28 111.4(3) . . ?
C27 C28 C29 113.6(3) . . ?
C30 C29 C28 113.3(4) . . ?
O2 C30 C29 108.2(3) . . ?
O2 C31 C32 124.4(4) . . ?
O2 C31 C36 116.2(3) . . ?
C32 C31 C36 119.4(4) . . ?
C33 C32 C31 120.3(4) . . ?
C32 C33 C34 122.0(4) . . ?
C35 C34 C33 116.8(4) . . ?
C35 C34 C57 123.3(4) . . ?
C33 C34 C57 119.9(3) . . ?
C34 C35 C36 122.5(4) . . ?
C31 C36 C35 119.0(4) . . ?
C31 C36 C15 119.5(3) . . ?
C35 C36 C15 121.5(3) . . ?
C38 C37 C42 120.2(4) . . ?
C38 C37 C5 122.1(4) . . ?
C42 C37 C5 117.6(4) . . ?
C37 C38 C39 122.3(4) . . ?
C38 C39 C40 116.1(4) . . ?
C38 C39 C61 123.1(4) . . ?
C40 C39 C61 120.9(4) . . ?
C41 C40 C39 122.3(4) . . ?
C40 C41 C42 120.9(4) . . ?
O3 C42 C41 127.2(4) . . ?
O3 C42 C37 114.8(4) . . ?
C41 C42 C37 117.8(5) . . ?
O3 C43 C44 109.2(5) . . ?
C43 C44 C45 112.6(5) . . ?
C46 C45 C44 113.0(5) . . ?
O4 C46 C45 106.9(4) . . ?
O4 C47 C48 123.6(5) . . ?
O4 C47 C52 117.3(4) . . ?
C48 C47 C52 118.9(5) . . ?
C47 C48 C49 120.1(5) . . ?
C50 C49 C48 122.1(5) . . ?
C49 C50 C51 116.8(5) . . ?
C49 C50 C65 120.6(5) . . ?
C51 C50 C65 122.6(5) . . ?
C52 C51 C50 122.3(5) . . ?
C51 C52 C47 119.7(4) . . ?
C51 C52 C10 121.9(4) . . ?
C47 C52 C10 118.4(4) . . ?
C54 C53 C55 116.1(9) . . ?
C55' C53 C54' 120.6(11) . . ?
C55' C53 C25 113.8(7) . . ?
C54 C53 C25 112.5(8) . . ?
C55 C53 C25 114.5(6) . . ?
C54' C53 C25 112.3(8) . . ?
C54 C53 C56 106.5(9) . . ?
C55 C53 C56 101.5(8) . . ?
C25 C53 C56 103.8(5) . . ?
C55' C53 C56' 105.2(9) . . ?
C54' C53 C56' 97.0(10) . . ?
C25 C53 C56' 104.8(5) . . ?
C60 C57 C34 112.5(3) . . ?
C60 C57 C58 107.7(4) . . ?
C34 C57 C58 110.1(3) . . ?
C60 C57 C59 108.8(4) . . ?
C34 C57 C59 108.8(3) . . ?
C58 C57 C59 108.9(4) . . ?
C39 C61 C62 112.5(4) . . ?
C39 C61 C64 109.9(4) . . ?
C62 C61 C64 108.1(5) . . ?
C39 C61 C63 109.3(4) . . ?
C62 C61 C63 108.0(4) . . ?
C64 C61 C63 109.0(4) . . ?
C66 C65 C67 109.7(7) . . ?
C66 C65 C50 113.1(5) . . ?
C67 C65 C50 109.7(6) . . ?
C66 C65 C68 105.5(7) . . ?
C67 C65 C68 110.4(7) . . ?
C50 C65 C68 108.4(6) . . ?
Cl6 C69 Cl7 109.8(4) . . ?
Cl6 C69 Cl9 111.2(4) . . ?
Cl7 C69 Cl9 110.5(4) . . ?
Cl8 C70 Cl4 113.1(4) . . ?
Cl8 C70 Cl5 112.8(4) . . ?
Cl4 C70 Cl5 105.9(5) . . ?
Cl3 C71 Cl2 111.0(3) . . ?
Cl3 C71 Cl1 111.7(3) . . ?
Cl2 C71 Cl1 111.0(3) . . ?

_refine_diff_density_max         1.621
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.130


# start Validation Reply Form
_vrf_PLAT220_oDL4cTtPP           
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.4 Ratio 
RESPONSE: This is due to disorder of carbon atoms.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_oDL5TtPP
_database_code_depnum_ccdc_archive 'CCDC 1811194'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        oDL5tTtPP
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C71 H78 Cl3 N4 O4'
_chemical_formula_sum            'C71 H78 Cl3 N4 O4'
_chemical_formula_weight         1157.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.0704(7)
_cell_length_b                   15.4579(8)
_cell_length_c                   16.7918(7)
_cell_angle_alpha                94.439(4)
_cell_angle_beta                 104.380(4)
_cell_angle_gamma                95.483(4)
_cell_volume                     3502.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4706
_cell_measurement_theta_min      3.7630
_cell_measurement_theta_max      71.0390

_exptl_crystal_description       Bloc
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_F_000             1230
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.545
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22549
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.762
_diffrn_reflns_theta_max         67.250
_diffrn_reflns_theta_full        67.250
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12487
_reflns_number_gt                8001
_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 182 71 ' '
2 0.282 0.191 0.736 19 0 ' '
3 0.500 0.500 1.000 177 68 ' '
4 0.466 0.236 0.450 37 9 ' '
5 0.533 0.764 0.550 37 9 ' '
6 0.718 0.809 0.264 19 0 ' '
_platon_squeeze_details          
;
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1484P)²+0.4787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12487
_refine_ls_number_parameters     809
_refine_ls_number_restraints     2297
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2689
_refine_ls_wR_factor_gt          0.2410
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.55416(12) 0.66986(14) 0.81842(17) 0.0927(9) Uani 0.714(3) 1 d D U P A
1
Cl2 Cl 0.35143(15) 0.60575(14) 0.8004(2) 0.0972(9) Uani 0.714(3) 1 d D U P A 1
Cl3 Cl 0.4059(2) 0.78486(15) 0.7914(3) 0.1540(19) Uani 0.714(3) 1 d D U P A 1
C71 C 0.4339(4) 0.6788(4) 0.7696(5) 0.083(2) Uani 0.714(3) 1 d D U P A 1
H71 H 0.428013 0.670650 0.710087 0.099 Uiso 0.714(3) 1 d R U P A 1
Cl1' Cl 0.4650(7) 0.6686(6) 0.5990(3) 0.134(3) Uani 0.286(3) 1 d D U P A 2
Cl2' Cl 0.3839(6) 0.6159(4) 0.7116(6) 0.135(3) Uani 0.286(3) 1 d D U P A 2
Cl3' Cl 0.4881(10) 0.7932(6) 0.7460(7) 0.198(5) Uani 0.286(3) 1 d D U P A 2
C71' C 0.4872(11) 0.6858(7) 0.7056(7) 0.109(5) Uani 0.286(3) 1 d D U P A 2
H71' H 0.548781 0.663675 0.732833 0.131 Uiso 0.286(3) 1 d R U P A 2
N1 N 1.0270(2) 0.96466(17) 0.38706(17) 0.0273(6) Uani 1 1 d . U . . .
H1 H 1.016223 0.979591 0.434159 0.033 Uiso 1 1 calc R U . . .
N2 N 0.8733(2) 1.04744(18) 0.44138(17) 0.0300(6) Uani 1 1 d . U . . .
N3 N 0.6467(2) 0.54227(18) 0.55213(17) 0.0285(6) Uani 1 1 d . U . . .
H3A H 0.583957 0.529917 0.532265 0.034 Uiso 1 1 calc R U . . .
N4 N 0.4876(2) 0.45967(18) 0.61188(17) 0.0292(6) Uani 1 1 d . U . . .
O1 O 1.18196(18) 0.72813(15) 0.45790(16) 0.0364(6) Uani 1 1 d . U . . .
O2 O 0.8922(2) 1.18166(17) 0.25283(16) 0.0415(6) Uani 1 1 d . U . . .
O3 O 0.76073(19) 0.65446(17) 0.78564(15) 0.0397(6) Uani 1 1 d . U . . .
O4 O 0.77831(19) 0.76227(16) 0.50505(16) 0.0381(6) Uani 1 1 d . U . . .
C1 C 1.2553(3) 0.7607(2) 0.4240(2) 0.0314(7) Uani 1 1 d . U . . .
C2 C 1.3266(3) 0.7134(2) 0.4038(2) 0.0374(8) Uani 1 1 d . U . . .
H2 H 1.325791 0.654453 0.411476 0.045 Uiso 1 1 calc R U . . .
C3 C 1.3985(3) 0.7542(2) 0.3724(2) 0.0367(8) Uani 1 1 d . U . . .
H3 H 1.446434 0.721861 0.360041 0.044 Uiso 1 1 calc R U . . .
C4 C 1.4025(3) 0.8420(2) 0.3584(2) 0.0354(8) Uani 1 1 d . U . . .
C5 C 1.3293(3) 0.8880(2) 0.3788(2) 0.0311(7) Uani 1 1 d . U . . .
H5 H 1.329495 0.946771 0.370445 0.037 Uiso 1 1 calc R U . . .
C6 C 1.2565(2) 0.8485(2) 0.4110(2) 0.0293(7) Uani 1 1 d . U . . .
C7 C 1.1808(2) 0.8993(2) 0.4357(2) 0.0300(7) Uani 1 1 d . U . . .
C8 C 1.1035(2) 0.9227(2) 0.3739(2) 0.0282(7) Uani 1 1 d . U . . .
C9 C 1.0948(3) 0.9084(2) 0.2862(2) 0.0318(7) Uani 1 1 d . U . . .
H9 H 1.136721 0.880066 0.260895 0.038 Uiso 1 1 calc R U . . .
C10 C 1.0143(3) 0.9442(2) 0.2483(2) 0.0321(7) Uani 1 1 d . U . . .
H10 H 0.990907 0.946401 0.191655 0.039 Uiso 1 1 calc R U . . .
C11 C 0.9709(3) 0.9784(2) 0.3116(2) 0.0299(7) Uani 1 1 d . U . . .
C12 C 0.8825(3) 1.0165(2) 0.2969(2) 0.0306(7) Uani 1 1 d . U . . .
C13 C 0.8375(3) 1.0457(2) 0.3575(2) 0.0308(7) Uani 1 1 d . U . . .
C14 C 0.7443(3) 1.0799(2) 0.3419(2) 0.0335(7) Uani 1 1 d . U . . .
H14 H 0.702924 1.084547 0.290198 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7268(3) 1.1041(2) 0.4158(2) 0.0310(7) Uani 1 1 d . U . . .
H15 H 0.672086 1.129416 0.423805 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8077(2) 1.0839(2) 0.4793(2) 0.0290(7) Uani 1 1 d . U . . .
C17 C 0.8342(3) 1.0339(2) 0.2112(2) 0.0350(8) Uani 1 1 d . U . . .
C18 C 0.8386(3) 1.1212(3) 0.1915(2) 0.0389(8) Uani 1 1 d . U . . .
C19 C 0.7898(3) 1.1386(3) 0.1135(2) 0.0475(10) Uani 1 1 d . U . . .
H19 H 0.793033 1.195661 0.099518 0.057 Uiso 1 1 calc R U . . .
C20 C 0.7350(4) 1.0705(3) 0.0550(2) 0.0561(11) Uani 1 1 d . U . . .
H20 H 0.701983 1.083731 0.002997 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7288(3) 0.9850(3) 0.0721(3) 0.0533(11) Uani 1 1 d . U . . .
C22 C 0.7799(3) 0.9686(3) 0.1518(2) 0.0401(8) Uani 1 1 d . U . . .
H22 H 0.777048 0.911293 0.165196 0.048 Uiso 1 1 calc R U . . .
C23 C 0.8899(3) 1.2729(3) 0.2425(2) 0.0442(9) Uani 1 1 d . U . . .
H23A H 0.822879 1.284235 0.217875 0.053 Uiso 1 1 calc R U . . .
H23B H 0.930927 1.290359 0.206410 0.053 Uiso 1 1 calc R U . . .
C24 C 0.9283(3) 1.3233(3) 0.3264(3) 0.0420(9) Uani 1 1 d . U . . .
H24 H 0.987622 1.360014 0.341850 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8615(3) 1.3088(3) 0.3839(3) 0.0445(9) Uani 1 1 d . U . . .
H25A H 0.861191 1.248762 0.396974 0.053 Uiso 1 1 calc R U . . .
H25B H 0.794622 1.316284 0.354472 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8897(3) 1.3692(2) 0.4654(2) 0.0414(9) Uani 1 1 d . U . . .
H26A H 0.953385 1.357408 0.498165 0.050 Uiso 1 1 calc R U . . .
H26B H 0.896340 1.429479 0.453108 0.050 Uiso 1 1 calc R U . . .
C27 C 0.8156(3) 1.3578(2) 0.5146(3) 0.0408(9) Uani 1 1 d . U . . .
H27A H 0.831535 1.401931 0.561794 0.049 Uiso 1 1 calc R U . . .
H27B H 0.750154 1.363711 0.480933 0.049 Uiso 1 1 calc R U . . .
C28 C 1.4864(3) 0.8866(3) 0.3274(3) 0.0420(9) Uani 1 1 d . U . . .
C29 C 1.5852(3) 0.8800(4) 0.3881(4) 0.0661(14) Uani 1 1 d . U . . .
H29A H 1.586336 0.908780 0.441191 0.099 Uiso 1 1 calc R U . . .
H29B H 1.637730 0.907430 0.368352 0.099 Uiso 1 1 calc R U . . .
H29C H 1.593636 0.819588 0.393178 0.099 Uiso 1 1 calc R U . . .
C30 C 1.4851(4) 0.8390(4) 0.2424(3) 0.0705(14) Uani 1 1 d . U . . .
H30A H 1.537144 0.866629 0.222141 0.106 Uiso 1 1 calc R U . . .
H30B H 1.422601 0.841797 0.204043 0.106 Uiso 1 1 calc R U . . .
H30C H 1.494804 0.778937 0.248492 0.106 Uiso 1 1 calc R U . . .
C31 C 1.4765(3) 0.9825(3) 0.3151(3) 0.0550(11) Uani 1 1 d . U . . .
H31A H 1.482439 1.015055 0.367458 0.083 Uiso 1 1 calc R U . . .
H31B H 1.413122 0.987101 0.278687 0.083 Uiso 1 1 calc R U . . .
H31C H 1.527670 1.005566 0.291246 0.083 Uiso 1 1 calc R U . . .
C32 C 0.6688(4) 0.9099(4) 0.0098(3) 0.0634(13) Uani 1 1 d D U . . .
C33 C 0.667(2) 0.9343(13) -0.0777(9) 0.082(5) Uani 0.46(4) 1 d . U P B 1
H33D H 0.639164 0.884672 -0.117351 0.124 Uiso 0.46(4) 1 calc R U P B 1
H33E H 0.733824 0.951687 -0.080519 0.124 Uiso 0.46(4) 1 calc R U P B 1
H33F H 0.628678 0.981757 -0.089734 0.124 Uiso 0.46(4) 1 calc R U P B 1
C34 C 0.5688(15) 0.8943(18) 0.0297(18) 0.080(5) Uani 0.46(4) 1 d . U P B 1
H34D H 0.556782 0.946156 0.059207 0.120 Uiso 0.46(4) 1 calc R U P B 1
H34E H 0.568959 0.846710 0.063215 0.120 Uiso 0.46(4) 1 calc R U P B 1
H34F H 0.517652 0.880262 -0.020759 0.120 Uiso 0.46(4) 1 calc R U P B 1
C33' C 0.614(2) 0.9360(11) -0.0725(8) 0.094(5) Uani 0.54(4) 1 d D U P B 2
H33A H 0.587679 0.884540 -0.110239 0.141 Uiso 0.54(4) 1 calc R U P B 2
H33B H 0.659179 0.971874 -0.094483 0.141 Uiso 0.54(4) 1 calc R U P B 2
H33C H 0.561500 0.968221 -0.065251 0.141 Uiso 0.54(4) 1 calc R U P B 2
C34' C 0.5864(14) 0.8709(16) 0.0447(14) 0.092(5) Uani 0.54(4) 1 d D U P B 2
H34A H 0.539528 0.912042 0.045200 0.138 Uiso 0.54(4) 1 calc R U P B 2
H34B H 0.613707 0.857584 0.100085 0.138 Uiso 0.54(4) 1 calc R U P B 2
H34C H 0.553793 0.818259 0.010887 0.138 Uiso 0.54(4) 1 calc R U P B 2
C35 C 0.7285(5) 0.8347(4) 0.0057(4) 0.0812(17) Uani 1 1 d . U . . .
H35A H 0.749001 0.815195 0.059571 0.122 Uiso 1 1 calc R U . . .
H35B H 0.785758 0.853346 -0.012815 0.122 Uiso 1 1 calc R U . . .
H35C H 0.688976 0.787580 -0.032304 0.122 Uiso 1 1 calc R U . . .
C36 C 0.7794(3) 0.5801(2) 0.8216(2) 0.0360(8) Uani 1 1 d . U . . .
C37 C 0.8423(3) 0.5765(3) 0.8994(2) 0.0435(9) Uani 1 1 d . U . . .
H37 H 0.876385 0.627891 0.929873 0.052 Uiso 1 1 calc R U . . .
C38 C 0.8549(3) 0.4972(3) 0.9322(2) 0.0429(9) Uani 1 1 d . U . . .
H38 H 0.897165 0.496568 0.984369 0.051 Uiso 1 1 calc R U . . .
C39 C 0.8052(3) 0.4182(3) 0.8882(2) 0.0363(8) Uani 1 1 d . U . . .
C40 C 0.7445(2) 0.4234(2) 0.8111(2) 0.0312(7) Uani 1 1 d . U . . .
H40 H 0.711379 0.371664 0.780659 0.037 Uiso 1 1 calc R U . . .
C41 C 0.7296(2) 0.5007(2) 0.7760(2) 0.0289(7) Uani 1 1 d . U . . .
C42 C 0.6598(2) 0.5013(2) 0.6928(2) 0.0286(7) Uani 1 1 d . U . . .
C43 C 0.6987(2) 0.5321(2) 0.6300(2) 0.0268(7) Uani 1 1 d . U . . .
C44 C 0.8024(2) 0.5568(2) 0.6371(2) 0.0293(7) Uani 1 1 d . U . . .
H44 H 0.854356 0.554555 0.683306 0.035 Uiso 1 1 calc R U . . .
C45 C 0.8099(2) 0.5835(2) 0.5643(2) 0.0272(7) Uani 1 1 d . U . . .
H45 H 0.867956 0.603453 0.551060 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7123(2) 0.5758(2) 0.5110(2) 0.0288(7) Uani 1 1 d . U . . .
C47 C 0.5612(2) 0.4675(2) 0.6838(2) 0.0285(7) Uani 1 1 d . U . . .
C48 C 0.5221(3) 0.4313(2) 0.7473(2) 0.0320(7) Uani 1 1 d . U . . .
H48 H 0.556103 0.430130 0.802187 0.038 Uiso 1 1 calc R U . . .
C49 C 0.4263(3) 0.3991(2) 0.7119(2) 0.0335(8) Uani 1 1 d . U . . .
H49 H 0.383467 0.370044 0.737822 0.040 Uiso 1 1 calc R U . . .
C50 C 0.4029(2) 0.4180(2) 0.6267(2) 0.0297(7) Uani 1 1 d . U . . .
C51 C 0.3107(2) 0.4003(2) 0.5706(2) 0.0287(7) Uani 1 1 d . U . . .
C52 C 0.2293(2) 0.3526(2) 0.5979(2) 0.0302(7) Uani 1 1 d . U . . .
C53 C 0.1968(2) 0.3877(2) 0.6639(2) 0.0285(7) Uani 1 1 d . U . . .
H53 H 0.223812 0.443552 0.688410 0.034 Uiso 1 1 calc R U . . .
C54 C 0.1255(3) 0.3425(2) 0.6947(2) 0.0346(8) Uani 1 1 d . U . . .
C55 C 0.0861(3) 0.2598(3) 0.6549(2) 0.0398(8) Uani 1 1 d . U . . .
H55 H 0.038287 0.227939 0.673862 0.048 Uiso 1 1 calc R U . . .
C56 C 0.1151(3) 0.2231(3) 0.5881(2) 0.0394(8) Uani 1 1 d . U . . .
H56 H 0.086164 0.168039 0.562594 0.047 Uiso 1 1 calc R U . . .
C57 C 0.1871(3) 0.2686(2) 0.5597(2) 0.0325(7) Uani 1 1 d . U . . .
C58 C 0.8177(4) 0.7348(3) 0.8237(2) 0.0479(10) Uani 1 1 d . U . . .
H58A H 0.887553 0.729546 0.832343 0.057 Uiso 1 1 calc R U . . .
H58B H 0.804885 0.749997 0.876853 0.057 Uiso 1 1 calc R U . . .
C59 C 0.7885(4) 0.8047(3) 0.7669(3) 0.0502(10) Uani 1 1 d . U . . .
H59A H 0.717529 0.805437 0.754939 0.060 Uiso 1 1 calc R U . . .
H59B H 0.819671 0.861225 0.795154 0.060 Uiso 1 1 calc R U . . .
C60 C 0.8175(3) 0.7908(2) 0.6862(3) 0.0433(9) Uani 1 1 d . U . . .
H60A H 0.788474 0.733166 0.659441 0.052 Uiso 1 1 calc R U . . .
H60B H 0.888761 0.791870 0.698552 0.052 Uiso 1 1 calc R U . . .
C61 C 0.7865(3) 0.8577(2) 0.6259(3) 0.0462(10) Uani 1 1 d . U . . .
H61A H 0.714949 0.853315 0.609387 0.055 Uiso 1 1 calc R U . . .
H61B H 0.811122 0.915857 0.653631 0.055 Uiso 1 1 calc R U . . .
C62 C 0.8245(3) 0.8453(2) 0.5495(3) 0.0429(9) Uani 1 1 d . U . . .
H62A H 0.808142 0.892098 0.515056 0.052 Uiso 1 1 calc R U . . .
H62B H 0.895757 0.846015 0.565039 0.052 Uiso 1 1 calc R U . . .
C63 C 0.8111(3) 0.3301(3) 0.9240(2) 0.0405(9) Uani 1 1 d . U . . .
C64 C 0.7150(3) 0.3059(4) 0.9504(3) 0.0606(13) Uani 1 1 d . U . . .
H64A H 0.658974 0.306011 0.904074 0.091 Uiso 1 1 calc R U . . .
H64B H 0.710978 0.347798 0.994346 0.091 Uiso 1 1 calc R U . . .
H64C H 0.715289 0.248750 0.969104 0.091 Uiso 1 1 calc R U . . .
C65 C 0.8201(3) 0.2582(3) 0.8603(3) 0.0498(10) Uani 1 1 d . U . . .
H65A H 0.878377 0.272963 0.841852 0.075 Uiso 1 1 calc R U . . .
H65B H 0.762996 0.252146 0.814044 0.075 Uiso 1 1 calc R U . . .
H65C H 0.824577 0.204140 0.884700 0.075 Uiso 1 1 calc R U . . .
C66 C 0.8993(3) 0.3330(3) 0.9989(3) 0.0562(12) Uani 1 1 d . U . . .
H66A H 0.900779 0.276615 1.019049 0.084 Uiso 1 1 calc R U . . .
H66B H 0.893412 0.375650 1.041579 0.084 Uiso 1 1 calc R U . . .
H66C H 0.959279 0.348692 0.983144 0.084 Uiso 1 1 calc R U . . .
C67 C 0.0906(3) 0.3806(3) 0.7680(2) 0.0383(8) Uani 1 1 d . U . . .
C68 C 0.1029(3) 0.3157(3) 0.8345(3) 0.0504(10) Uani 1 1 d . U . . .
H68A H 0.170253 0.303302 0.849564 0.076 Uiso 1 1 calc R U . . .
H68B H 0.060113 0.262533 0.812836 0.076 Uiso 1 1 calc R U . . .
H68C H 0.086027 0.341102 0.882427 0.076 Uiso 1 1 calc R U . . .
C69 C -0.0172(3) 0.3953(4) 0.7390(3) 0.0559(11) Uani 1 1 d . U . . .
H69A H -0.037875 0.422205 0.784298 0.084 Uiso 1 1 calc R U . . .
H69B H -0.056870 0.340235 0.718881 0.084 Uiso 1 1 calc R U . . .
H69C H -0.024886 0.432781 0.695369 0.084 Uiso 1 1 calc R U . . .
C70 C 0.1504(4) 0.4672(3) 0.8085(3) 0.0555(11) Uani 1 1 d . U . . .
H70A H 0.219179 0.459684 0.825077 0.083 Uiso 1 1 calc R U . . .
H70B H 0.128765 0.486518 0.856071 0.083 Uiso 1 1 calc R U . . .
H70C H 0.140754 0.510120 0.769681 0.083 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C71 1.711(6) . ?
Cl2 C71 1.739(6) . ?
Cl3 C71 1.755(7) . ?
Cl1' C71' 1.733(10) . ?
Cl2' C71' 1.756(10) . ?
Cl3' C71' 1.742(9) . ?
N1 C11 1.360(4) . ?
N1 C8 1.363(4) . ?
N2 C13 1.370(4) . ?
N2 C16 1.382(4) . ?
N3 C43 1.360(4) . ?
N3 C46 1.370(4) . ?
N4 C47 1.371(4) . ?
N4 C50 1.386(4) . ?
O1 C1 1.371(4) . ?
O1 C27 1.441(4) 2_776 ?
O2 C18 1.354(5) . ?
O2 C23 1.437(5) . ?
O3 C36 1.358(5) . ?
O3 C58 1.423(4) . ?
O4 C57 1.369(4) 2_666 ?
O4 C62 1.442(4) . ?
C1 C2 1.387(5) . ?
C1 C6 1.391(5) . ?
C2 C3 1.376(5) . ?
C3 C4 1.393(5) . ?
C4 C5 1.400(5) . ?
C4 C28 1.532(5) . ?
C5 C6 1.386(5) . ?
C6 C7 1.500(5) . ?
C7 C16 1.397(5) 2_776 ?
C7 C8 1.402(5) . ?
C8 C9 1.444(5) . ?
C9 C10 1.346(5) . ?
C10 C11 1.443(5) . ?
C11 C12 1.401(5) . ?
C12 C13 1.393(5) . ?
C12 C17 1.488(5) . ?
C13 C14 1.433(5) . ?
C14 C15 1.355(5) . ?
C15 C16 1.431(5) . ?
C17 C22 1.384(5) . ?
C17 C18 1.414(5) . ?
C18 C19 1.379(5) . ?
C19 C20 1.405(6) . ?
C20 C21 1.373(7) . ?
C21 C22 1.408(6) . ?
C21 C32 1.530(7) . ?
C23 C24 1.503(6) . ?
C24 C25 1.520(5) . ?
C25 C26 1.537(6) . ?
C26 C27 1.490(5) . ?
C28 C29 1.523(6) . ?
C28 C31 1.527(6) . ?
C28 C30 1.549(7) . ?
C32 C35 1.506(8) . ?
C32 C33' 1.510(8) . ?
C32 C34' 1.520(10) . ?
C32 C34 1.53(2) . ?
C32 C33 1.541(18) . ?
C36 C37 1.392(5) . ?
C36 C41 1.417(5) . ?
C37 C38 1.391(6) . ?
C38 C39 1.402(6) . ?
C39 C40 1.375(5) . ?
C39 C63 1.531(5) . ?
C40 C41 1.383(5) . ?
C41 C42 1.496(4) . ?
C42 C43 1.398(5) . ?
C42 C47 1.401(5) . ?
C43 C44 1.446(5) . ?
C44 C45 1.345(5) . ?
C45 C46 1.429(5) . ?
C46 C51 1.414(5) 2_666 ?
C47 C48 1.441(5) . ?
C48 C49 1.358(5) . ?
C49 C50 1.445(5) . ?
C50 C51 1.390(5) . ?
C51 C52 1.490(5) . ?
C52 C53 1.391(5) . ?
C52 C57 1.408(5) . ?
C53 C54 1.393(5) . ?
C54 C55 1.391(5) . ?
C54 C67 1.532(5) . ?
C55 C56 1.385(6) . ?
C56 C57 1.380(5) . ?
C58 C59 1.515(6) . ?
C59 C60 1.514(6) . ?
C60 C61 1.521(6) . ?
C61 C62 1.514(6) . ?
C63 C65 1.518(6) . ?
C63 C66 1.526(5) . ?
C63 C64 1.547(6) . ?
C67 C69 1.519(6) . ?
C67 C70 1.524(6) . ?
C67 C68 1.547(5) . ?

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
Cl1 C71 Cl2 112.2(4) . . ?
Cl1 C71 Cl3 110.2(4) . . ?
Cl2 C71 Cl3 108.0(4) . . ?
Cl1' C71' Cl3' 115.7(8) . . ?
Cl1' C71' Cl2' 95.5(7) . . ?
Cl3' C71' Cl2' 113.6(9) . . ?
C11 N1 C8 107.0(3) . . ?
C13 N2 C16 108.6(3) . . ?
C43 N3 C46 107.7(3) . . ?
C47 N4 C50 107.9(3) . . ?
C1 O1 C27 118.9(3) . 2_776 ?
C18 O2 C23 119.4(3) . . ?
C36 O3 C58 119.1(3) . . ?
C57 O4 C62 117.7(3) 2_666 . ?
O1 C1 C2 125.1(3) . . ?
O1 C1 C6 115.3(3) . . ?
C2 C1 C6 119.6(3) . . ?
C3 C2 C1 119.7(3) . . ?
C2 C3 C4 122.6(3) . . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C28 121.3(3) . . ?
C5 C4 C28 122.1(3) . . ?
C6 C5 C4 122.0(3) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C7 121.5(3) . . ?
C1 C6 C7 118.8(3) . . ?
C16 C7 C8 125.4(3) 2_776 . ?
C16 C7 C6 115.6(3) 2_776 . ?
C8 C7 C6 119.0(3) . . ?
N1 C8 C7 125.4(3) . . ?
N1 C8 C9 109.6(3) . . ?
C7 C8 C9 124.9(3) . . ?
C10 C9 C8 106.6(3) . . ?
C9 C10 C11 107.4(3) . . ?
N1 C11 C12 125.7(3) . . ?
N1 C11 C10 109.3(3) . . ?
C12 C11 C10 125.0(3) . . ?
C13 C12 C11 125.3(3) . . ?
C13 C12 C17 115.5(3) . . ?
C11 C12 C17 119.1(3) . . ?
N2 C13 C12 127.0(3) . . ?
N2 C13 C14 107.9(3) . . ?
C12 C13 C14 125.1(3) . . ?
C15 C14 C13 108.0(3) . . ?
C14 C15 C16 107.7(3) . . ?
N2 C16 C7 126.5(3) . 2_776 ?
N2 C16 C15 107.8(3) . . ?
C7 C16 C15 125.7(3) 2_776 . ?
C22 C17 C18 118.8(3) . . ?
C22 C17 C12 122.4(3) . . ?
C18 C17 C12 118.6(3) . . ?
O2 C18 C19 125.4(4) . . ?
O2 C18 C17 115.5(3) . . ?
C19 C18 C17 119.1(4) . . ?
C18 C19 C20 120.3(4) . . ?
C21 C20 C19 122.2(4) . . ?
C20 C21 C22 116.6(4) . . ?
C20 C21 C32 123.1(4) . . ?
C22 C21 C32 120.3(4) . . ?
C17 C22 C21 123.0(4) . . ?
O2 C23 C24 107.7(3) . . ?
C23 C24 C25 113.9(3) . . ?
C24 C25 C26 115.5(3) . . ?
C27 C26 C25 112.7(3) . . ?
O1 C27 C26 107.7(3) 2_776 . ?
C29 C28 C31 109.3(4) . . ?
C29 C28 C4 109.6(3) . . ?
C31 C28 C4 113.2(3) . . ?
C29 C28 C30 108.9(4) . . ?
C31 C28 C30 107.2(4) . . ?
C4 C28 C30 108.7(4) . . ?
C35 C32 C33' 115.6(9) . . ?
C35 C32 C34' 102.3(11) . . ?
C33' C32 C34' 103.5(12) . . ?
C35 C32 C34 119.4(11) . . ?
C35 C32 C21 110.7(4) . . ?
C33' C32 C21 115.5(8) . . ?
C34' C32 C21 107.9(10) . . ?
C34 C32 C21 106.4(11) . . ?
C35 C32 C33 95.1(11) . . ?
C34 C32 C33 116.7(12) . . ?
C21 C32 C33 108.0(9) . . ?
O3 C36 C37 125.0(3) . . ?
O3 C36 C41 116.6(3) . . ?
C37 C36 C41 118.4(3) . . ?
C38 C37 C36 120.9(4) . . ?
C37 C38 C39 121.4(3) . . ?
C40 C39 C38 116.6(3) . . ?
C40 C39 C63 120.1(3) . . ?
C38 C39 C63 123.3(3) . . ?
C39 C40 C41 124.1(3) . . ?
C40 C41 C36 118.7(3) . . ?
C40 C41 C42 121.0(3) . . ?
C36 C41 C42 120.3(3) . . ?
C43 C42 C47 125.5(3) . . ?
C43 C42 C41 117.6(3) . . ?
C47 C42 C41 116.9(3) . . ?
N3 C43 C42 126.3(3) . . ?
N3 C43 C44 108.5(3) . . ?
C42 C43 C44 125.1(3) . . ?
C45 C44 C43 107.2(3) . . ?
C44 C45 C46 107.6(3) . . ?
N3 C46 C51 126.6(3) . 2_666 ?
N3 C46 C45 108.8(3) . . ?
C51 C46 C45 124.5(3) 2_666 . ?
N4 C47 C42 125.3(3) . . ?
N4 C47 C48 109.0(3) . . ?
C42 C47 C48 125.6(3) . . ?
C49 C48 C47 107.2(3) . . ?
C48 C49 C50 107.9(3) . . ?
N4 C50 C51 126.1(3) . . ?
N4 C50 C49 108.0(3) . . ?
C51 C50 C49 125.9(3) . . ?
C50 C51 C46 125.0(3) . 2_666 ?
C50 C51 C52 117.9(3) . . ?
C46 C51 C52 117.1(3) 2_666 . ?
C53 C52 C57 118.7(3) . . ?
C53 C52 C51 121.1(3) . . ?
C57 C52 C51 120.1(3) . . ?
C52 C53 C54 122.7(3) . . ?
C55 C54 C53 116.4(3) . . ?
C55 C54 C67 120.8(3) . . ?
C53 C54 C67 122.8(3) . . ?
C56 C55 C54 122.7(3) . . ?
C57 C56 C55 119.7(3) . . ?
O4 C57 C56 124.3(3) 2_666 . ?
O4 C57 C52 116.0(3) 2_666 . ?
C56 C57 C52 119.7(3) . . ?
O3 C58 C59 107.9(3) . . ?
C60 C59 C58 113.0(4) . . ?
C59 C60 C61 114.9(3) . . ?
C62 C61 C60 112.8(3) . . ?
O4 C62 C61 107.7(3) . . ?
C65 C63 C66 107.7(4) . . ?
C65 C63 C39 111.4(3) . . ?
C66 C63 C39 112.1(3) . . ?
C65 C63 C64 108.2(4) . . ?
C66 C63 C64 109.0(3) . . ?
C39 C63 C64 108.4(3) . . ?
C69 C67 C70 108.3(4) . . ?
C69 C67 C54 109.5(3) . . ?
C70 C67 C54 112.5(3) . . ?
C69 C67 C68 109.9(3) . . ?
C70 C67 C68 107.4(3) . . ?
C54 C67 C68 109.0(3) . . ?

_refine_diff_density_max         1.216
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.070


# start Validation Reply Form
_vrf_PLAT990_oDL5TtPP            
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note  
RESPONSE: This is due to PLATON SQUEEZE use.
;
# END Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_oDL3TtPP
_database_code_depnum_ccdc_archive 'CCDC 1811192'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        oDL3tTtPP
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H74 Cl6 N4 O5'
_chemical_formula_sum            'C69 H74 Cl6 N4 O5'
_chemical_formula_weight         1252.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.8646(9)
_cell_length_b                   15.0707(10)
_cell_length_c                   16.8583(11)
_cell_angle_alpha                109.209(6)
_cell_angle_beta                 103.622(6)
_cell_angle_gamma                95.483(5)
_cell_volume                     3174.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5239
_cell_measurement_theta_min      3.4210
_cell_measurement_theta_max      71.1300

_exptl_crystal_description       Bloc
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.892
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19540
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.425
_diffrn_reflns_theta_max         67.248
_diffrn_reflns_theta_full        67.248
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             11266
_reflns_number_gt                7698
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1950P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11266
_refine_ls_number_parameters     874
_refine_ls_number_restraints     2630
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.1076
_refine_ls_wR_factor_ref         0.3350
_refine_ls_wR_factor_gt          0.2930
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.128
_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
Cl1 Cl 0.23475(10) 0.44518(9) 0.19299(9) 0.0554(4) Uani 1 1 d . U . . .
Cl2 Cl 0.06859(11) 0.30844(11) 0.05870(10) 0.0649(4) Uani 1 1 d . U . . .
Cl3 Cl 0.13014(13) 0.29544(12) 0.22980(12) 0.0715(5) Uani 1 1 d . U . . .
N1 N 0.9122(3) 0.4089(2) 0.8727(2) 0.0309(7) Uani 1 1 d . U . . .
H1 H 0.948053 0.445525 0.924429 0.037 Uiso 1 1 calc R U . . .
N2 N 1.1149(3) 0.5194(2) 0.9538(2) 0.0321(7) Uani 1 1 d . U . . .
N3 N 0.3862(3) 0.9503(3) 0.8804(3) 0.0386(8) Uani 1 1 d . U . . .
H3A H 0.435294 0.971598 0.927959 0.046 Uiso 1 1 calc R U . . .
N4 N 0.5775(3) 0.9057(3) 0.9451(3) 0.0405(9) Uani 1 1 d . U . . .
O1 O 0.7440(2) 0.2477(2) 1.0004(2) 0.0398(7) Uani 1 1 d . U . . .
O2 O 1.0815(3) 0.5955(2) 0.7596(2) 0.0469(8) Uani 1 1 d . U . . .
O3 O 0.3007(2) 1.2429(2) 0.9175(2) 0.0412(7) Uani 1 1 d . U . . .
O4 O 0.4710(3) 0.6589(3) 0.8474(2) 0.0593(9) Uani 1 1 d . U . . .
C1 C 0.6591(3) 0.2331(3) 0.9331(3) 0.0357(9) Uani 1 1 d . U . . .
C2 C 0.5744(4) 0.1645(3) 0.9087(3) 0.0408(10) Uani 1 1 d . U . . .
H2 H 0.571753 0.122404 0.938245 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4923(4) 0.1579(3) 0.8395(3) 0.0432(10) Uani 1 1 d . U . . .
H3 H 0.434905 0.111607 0.824288 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4933(3) 0.2178(3) 0.7928(3) 0.0393(10) Uani 1 1 d . U . . .
C5 C 0.5809(3) 0.2862(3) 0.8180(3) 0.0371(9) Uani 1 1 d . U . . .
H5 H 0.583084 0.327467 0.787508 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6651(3) 0.2957(3) 0.8862(3) 0.0346(9) Uani 1 1 d . U . . .
C7 C 0.4031(4) 0.2139(4) 0.7183(3) 0.0458(11) Uani 1 1 d . U . . .
C8 C 0.4366(5) 0.2064(6) 0.6368(4) 0.0736(18) Uani 1 1 d . U . . .
H8A H 0.478287 0.265823 0.646518 0.110 Uiso 1 1 calc R U . . .
H8B H 0.378290 0.192851 0.587773 0.110 Uiso 1 1 calc R U . . .
H8C H 0.474481 0.155870 0.624792 0.110 Uiso 1 1 calc R U . . .
C9 C 0.3595(5) 0.3052(4) 0.7476(4) 0.0611(15) Uani 1 1 d . U . . .
H9A H 0.334980 0.307627 0.796911 0.092 Uiso 1 1 calc R U . . .
H9B H 0.304793 0.304747 0.700320 0.092 Uiso 1 1 calc R U . . .
H9C H 0.411265 0.360164 0.764033 0.092 Uiso 1 1 calc R U . . .
C10 C 0.3193(4) 0.1281(4) 0.6941(4) 0.0578(14) Uani 1 1 d . U . . .
H10A H 0.345814 0.070207 0.677725 0.087 Uiso 1 1 calc R U . . .
H10B H 0.265382 0.126679 0.645804 0.087 Uiso 1 1 calc R U . . .
H10C H 0.294175 0.133313 0.743526 0.087 Uiso 1 1 calc R U . . .
C11 C 0.7600(3) 0.3657(3) 0.9128(3) 0.0341(9) Uani 1 1 d . U . . .
C12 C 0.8181(3) 0.3580(3) 0.8534(3) 0.0336(9) Uani 1 1 d . U . . .
C13 C 0.7860(3) 0.3037(3) 0.7607(3) 0.0352(9) Uani 1 1 d . U . . .
H13 H 0.726111 0.259775 0.729542 0.042 Uiso 1 1 calc R U . . .
C14 C 0.8606(3) 0.3291(3) 0.7271(3) 0.0349(9) Uani 1 1 d . U . . .
H14 H 0.858524 0.307710 0.668215 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9421(3) 0.3939(3) 0.7978(3) 0.0332(9) Uani 1 1 d . U . . .
C16 C 1.0371(3) 0.4298(3) 0.7950(3) 0.0333(9) Uani 1 1 d . U . . .
C17 C 1.1189(3) 0.4792(3) 0.8695(3) 0.0320(8) Uani 1 1 d . U . . .
C18 C 1.2222(3) 0.4952(3) 0.8656(3) 0.0348(9) Uani 1 1 d . U . . .
H18 H 1.244938 0.471546 0.816392 0.042 Uiso 1 1 calc R U . . .
C19 C 1.2788(3) 0.5507(3) 0.9466(3) 0.0370(9) Uani 1 1 d . U . . .
H19 H 1.348193 0.573102 0.964630 0.044 Uiso 1 1 calc R U . . .
C20 C 1.2094(3) 0.5689(3) 1.0011(3) 0.0334(9) Uani 1 1 d . U . . .
C21 C 1.0535(3) 0.4238(3) 0.7091(3) 0.0379(9) Uani 1 1 d . U . . .
C22 C 1.0780(4) 0.5074(4) 0.6948(3) 0.0429(10) Uani 1 1 d . U . . .
C23 C 1.0952(4) 0.5040(4) 0.6167(4) 0.0544(12) Uani 1 1 d . U . . .
H23 H 1.112916 0.560417 0.607853 0.065 Uiso 1 1 calc R U . . .
C24 C 1.0859(5) 0.4162(5) 0.5512(4) 0.0621(14) Uani 1 1 d . U . . .
H24 H 1.096864 0.414636 0.498463 0.074 Uiso 1 1 calc R U . . .
C25 C 1.0608(4) 0.3315(5) 0.5621(3) 0.0570(13) Uani 1 1 d . U . . .
C26 C 1.0443(4) 0.3368(4) 0.6423(3) 0.0452(11) Uani 1 1 d . U . . .
H26 H 1.026606 0.280380 0.651072 0.054 Uiso 1 1 calc R U . . .
C27 C 1.0512(5) 0.2354(5) 0.4889(4) 0.0741(18) Uani 1 1 d D U . . .
C28 C 0.9398(12) 0.189(2) 0.4718(17) 0.104(7) Uani 0.289(11) 1 d D U P A 1
H28A H 0.895905 0.230256 0.457801 0.156 Uiso 0.289(11) 1 calc R U P A 1
H28B H 0.931695 0.178478 0.523307 0.156 Uiso 0.289(11) 1 calc R U P A 1
H28C H 0.923070 0.128469 0.423696 0.156 Uiso 0.289(11) 1 calc R U P A 1
C29 C 1.106(2) 0.1637(16) 0.5174(16) 0.091(7) Uani 0.289(11) 1 d D U P A 1
H29A H 1.096515 0.106267 0.467495 0.137 Uiso 0.289(11) 1 calc R U P A 1
H29B H 1.078614 0.148873 0.559956 0.137 Uiso 0.289(11) 1 calc R U P A 1
H29C H 1.176468 0.190402 0.542804 0.137 Uiso 0.289(11) 1 calc R U P A 1
C30 C 1.034(3) 0.255(2) 0.4035(12) 0.095(7) Uani 0.289(11) 1 d D U P A 1
H30A H 1.008824 0.195811 0.354425 0.143 Uiso 0.289(11) 1 calc R U P A 1
H30B H 1.096148 0.285751 0.400829 0.143 Uiso 0.289(11) 1 calc R U P A 1
H30C H 0.984927 0.296128 0.401682 0.143 Uiso 0.289(11) 1 calc R U P A 1
C28' C 1.0303(10) 0.1497(6) 0.5147(7) 0.084(3) Uani 0.711(11) 1 d D U P A 2
H28D H 0.961519 0.140309 0.516543 0.126 Uiso 0.711(11) 1 calc R U P A 2
H28E H 1.074919 0.160915 0.571471 0.126 Uiso 0.711(11) 1 calc R U P A 2
H28F H 1.041249 0.093731 0.472512 0.126 Uiso 0.711(11) 1 calc R U P A 2
C29' C 1.1571(6) 0.2282(8) 0.4733(6) 0.082(3) Uani 0.711(11) 1 d D U P A 2
H29D H 1.152975 0.168504 0.427497 0.123 Uiso 0.711(11) 1 calc R U P A 2
H29E H 1.204829 0.231724 0.526245 0.123 Uiso 0.711(11) 1 calc R U P A 2
H29F H 1.178807 0.280113 0.456535 0.123 Uiso 0.711(11) 1 calc R U P A 2
C30' C 0.9795(9) 0.2297(9) 0.4038(6) 0.084(3) Uani 0.711(11) 1 d D U P A 2
H30D H 0.977143 0.170188 0.358474 0.125 Uiso 0.711(11) 1 calc R U P A 2
H30E H 1.002598 0.281863 0.387948 0.125 Uiso 0.711(11) 1 calc R U P A 2
H30F H 0.913135 0.233568 0.410925 0.125 Uiso 0.711(11) 1 calc R U P A 2
C31 C 1.1710(4) 0.6645(4) 0.7893(3) 0.0499(11) Uani 1 1 d . U . . .
H31A H 1.181506 0.682531 0.741305 0.060 Uiso 1 1 calc R U . . .
H31B H 1.228431 0.637953 0.810342 0.060 Uiso 1 1 calc R U . . .
C32 C 1.1627(4) 0.7528(4) 0.8633(3) 0.0473(11) Uani 1 1 d . U . . .
H32A H 1.142465 0.800317 0.838790 0.057 Uiso 1 1 calc R U . . .
H32B H 1.109620 0.734724 0.886677 0.057 Uiso 1 1 calc R U . . .
C33 C 1.2592(4) 0.7985(4) 0.9384(3) 0.0445(11) Uani 1 1 d . U . . .
H33A H 1.318152 0.788999 0.917326 0.053 Uiso 1 1 calc R U . . .
H33B H 1.261943 0.866615 0.965597 0.053 Uiso 1 1 calc R U . . .
C34 C 0.2035(3) 1.1962(3) 0.8962(3) 0.0385(10) Uani 1 1 d . U . . .
C35 C 0.1203(4) 1.2357(3) 0.8684(3) 0.0441(11) Uani 1 1 d . U . . .
H35 H 0.131070 1.296002 0.865008 0.053 Uiso 1 1 calc R U . . .
C36 C 0.0237(4) 1.1870(3) 0.8461(4) 0.0488(12) Uani 1 1 d . U . . .
H36 H -0.030200 1.215105 0.828438 0.059 Uiso 1 1 calc R U . . .
C37 C 0.0045(4) 1.0968(4) 0.8495(4) 0.0578(14) Uani 1 1 d . U . . .
C38 C 0.0877(4) 1.0560(4) 0.8742(4) 0.0528(12) Uani 1 1 d . U . . .
H38 H 0.076567 0.994865 0.875694 0.063 Uiso 1 1 calc R U . . .
C39 C 0.1859(3) 1.1039(3) 0.8963(3) 0.0414(10) Uani 1 1 d . U . . .
C40 C -0.1020(8) 1.0417(7) 0.8043(7) 0.050(3) Uani 0.488(10) 1 d D U P B 1
C41 C -0.1108(15) 0.9375(8) 0.8005(9) 0.051(3) Uani 0.488(10) 1 d D U P B 1
C42 C -0.1535(9) 1.0387(8) 0.7117(6) 0.062(3) Uani 0.488(10) 1 d D U P B 1
C43 C -0.1582(10) 1.0963(10) 0.8678(9) 0.062(3) Uani 0.488(10) 1 d D U P B 1
C40' C -0.1025(7) 1.0456(7) 0.8479(6) 0.047(2) Uani 0.512(10) 1 d D U P B 2
C41' C -0.1256(15) 0.9459(10) 0.7760(9) 0.068(4) Uani 0.512(10) 1 d D U P B 2
C42' C -0.1070(8) 1.0356(8) 0.9350(7) 0.063(3) Uani 0.512(10) 1 d D U P B 2
C43' C -0.1848(8) 1.1011(8) 0.8246(9) 0.058(3) Uani 0.512(10) 1 d D U P B 2
C44 C 0.2752(3) 1.0621(3) 0.9270(3) 0.0414(10) Uani 1 1 d . U . . .
C45 C 0.3020(3) 0.9901(3) 0.8649(3) 0.0388(10) Uani 1 1 d . U . . .
C46 C 0.2414(3) 0.9343(4) 0.7760(3) 0.0447(11) Uani 1 1 d . U . . .
H46 H 0.181498 0.946676 0.746760 0.054 Uiso 1 1 calc R U . . .
C47 C 0.2873(4) 0.8615(4) 0.7434(3) 0.0437(10) Uani 1 1 d . U . . .
H47 H 0.263094 0.813233 0.688357 0.052 Uiso 1 1 calc R U . . .
C48 C 0.3799(3) 0.8708(3) 0.8080(3) 0.0402(10) Uani 1 1 d . U . . .
C49 C 0.4539(4) 0.8148(4) 0.8003(3) 0.0414(10) Uani 1 1 d . U . . .
C50 C 0.5508(3) 0.8417(4) 0.8610(3) 0.0417(10) Uani 1 1 d . U . . .
C51 C 0.6364(4) 0.7977(4) 0.8436(3) 0.0466(11) Uani 1 1 d . U . . .
H51 H 0.638478 0.753058 0.790885 0.056 Uiso 1 1 calc R U . . .
C52 C 0.7116(4) 0.8343(4) 0.9185(4) 0.0481(11) Uani 1 1 d . U . . .
H52 H 0.776800 0.821529 0.926802 0.058 Uiso 1 1 calc R U . . .
C53 C 0.6734(3) 0.8967(3) 0.9836(3) 0.0401(10) Uani 1 1 d . U . . .
C54 C 0.4300(4) 0.7179(4) 0.7322(3) 0.0456(10) Uani 1 1 d . U . . .
C55 C 0.3982(4) 0.6995(5) 0.6415(3) 0.0556(12) Uani 1 1 d . U . . .
H55 H 0.394726 0.751179 0.623053 0.067 Uiso 1 1 calc R U . . .
C56 C 0.3720(4) 0.6078(6) 0.5786(4) 0.0699(17) Uani 1 1 d . U . . .
C57 C 0.3790(5) 0.5332(6) 0.6076(4) 0.0775(18) Uani 1 1 d . U . . .
H57 H 0.360897 0.471068 0.566526 0.093 Uiso 1 1 calc R U . . .
C58 C 0.4125(5) 0.5466(5) 0.6970(4) 0.0642(15) Uani 1 1 d . U . . .
H58 H 0.417652 0.494293 0.714378 0.077 Uiso 1 1 calc R U . . .
C59 C 0.4379(4) 0.6389(4) 0.7589(3) 0.0538(12) Uani 1 1 d . U . . .
C60 C 0.3402(13) 0.6174(14) 0.4814(10) 0.064(3) Uani 0.506(11) 1 d . U P C 1
C61 C 0.4114(10) 0.5649(14) 0.4355(8) 0.073(4) Uani 0.506(11) 1 d . U P C 1
H61A H 0.398565 0.566901 0.377705 0.109 Uiso 0.506(11) 1 calc R U P C 1
H61B H 0.400587 0.499481 0.431552 0.109 Uiso 0.506(11) 1 calc R U P C 1
H61C H 0.480023 0.594992 0.468289 0.109 Uiso 0.506(11) 1 calc R U P C 1
C62 C 0.2274(5) 0.5744(6) 0.4488(5) 0.0771(18) Uani 1 1 d . U . . .
H62A H 0.195371 0.604764 0.492577 0.116 Uiso 0.506(11) 1 d R U P C 1
H62B H 0.219246 0.507195 0.438396 0.116 Uiso 0.506(11) 1 d R U P C 1
H62C H 0.196818 0.583574 0.395420 0.116 Uiso 0.506(11) 1 d R U P C 1
H62D H 0.187841 0.522960 0.455596 0.116 Uiso 0.494(11) 1 d R U P C 2
H62E H 0.211072 0.566469 0.387977 0.116 Uiso 0.494(11) 1 d R U P C 2
H62F H 0.212668 0.634246 0.481704 0.116 Uiso 0.494(11) 1 d R U P C 2
C63 C 0.3445(10) 0.7121(10) 0.4692(7) 0.062(3) Uani 0.506(11) 1 d . U P C 1
H63A H 0.410783 0.750291 0.499256 0.094 Uiso 0.506(11) 1 calc R U P C 1
H63B H 0.295507 0.744797 0.492563 0.094 Uiso 0.506(11) 1 calc R U P C 1
H63C H 0.329805 0.701483 0.407848 0.094 Uiso 0.506(11) 1 calc R U P C 1
C64 C 0.5074(4) 0.5897(4) 0.8799(3) 0.0482(11) Uani 1 1 d . U . . .
C65 C 0.5572(4) 0.6388(4) 0.9778(4) 0.0556(13) Uani 1 1 d . U . . .
H65A H 0.526599 0.693670 0.999769 0.067 Uiso 1 1 calc R U . . .
H65B H 0.543146 0.594795 1.006460 0.067 Uiso 1 1 calc R U . . .
C66 C 0.6683(4) 0.6715(3) 1.0028(3) 0.0434(10) Uani 1 1 d . U . . .
H66A H 0.702543 0.621227 1.012725 0.052 Uiso 1 1 calc R U . . .
H66B H 0.686976 0.685611 0.955651 0.052 Uiso 1 1 calc R U . . .
C67 C 0.1166(4) 0.3731(4) 0.1708(4) 0.0519(13) Uani 1 1 d . U . . .
H67 H 0.069617 0.414438 0.189892 0.062 Uiso 1 1 calc R U . . .
C60' C 0.3315(13) 0.5732(12) 0.4807(10) 0.056(3) Uani 0.494(11) 1 d . U P C 2
C61' C 0.3324(13) 0.4666(10) 0.4273(8) 0.078(4) Uani 0.494(11) 1 d . U P C 2
H61D H 0.290212 0.424976 0.443204 0.117 Uiso 0.494(11) 1 calc R U P C 2
H61E H 0.400313 0.455135 0.440240 0.117 Uiso 0.494(11) 1 calc R U P C 2
H61F H 0.307401 0.454211 0.365816 0.117 Uiso 0.494(11) 1 calc R U P C 2
C63' C 0.3986(10) 0.6390(12) 0.4529(8) 0.063(3) Uani 0.494(11) 1 d . U P C 2
H63D H 0.366927 0.632623 0.393704 0.095 Uiso 0.494(11) 1 calc R U P C 2
H63E H 0.463537 0.620788 0.456830 0.095 Uiso 0.494(11) 1 calc R U P C 2
H63F H 0.406854 0.704248 0.491065 0.095 Uiso 0.494(11) 1 calc R U P C 2
C68 C 0.5802(10) 0.9150(7) 0.5937(7) 0.185(5) Uani 1 1 d D U . . .
H68 H 0.521301 0.891204 0.541854 0.222 Uiso 1 1 d R U . D .
Cl6 Cl 0.6355(5) 0.8142(4) 0.6027(3) 0.250(3) Uani 1 1 d D U . . .
Cl5 Cl 0.6659(7) 0.9928(5) 0.5764(4) 0.307(4) Uani 1 1 d D U . . .
Cl4 Cl 0.5398(4) 0.9615(4) 0.6825(3) 0.123(2) Uani 0.586(11) 1 d D U P D 1
Cl4' Cl 0.5865(12) 1.0312(11) 0.6747(9) 0.235(6) Uani 0.414(11) 1 d D U P D 2
O5 O 0.6272(10) 1.1010(10) 0.5483(8) 0.216(5) Uani 1 1 d . U . . .
H5A H 0.624672 1.088922 0.591870 0.323 Uiso 1 1 d R U . . .
C69 C 0.7183(13) 1.0822(14) 0.5273(11) 0.203(7) Uani 1 1 d . U . . .
H69A H 0.738563 1.125119 0.500378 0.305 Uiso 1 1 calc R U . . .
H69B H 0.707676 1.017391 0.487486 0.305 Uiso 1 1 calc R U . . .
H69C H 0.770203 1.091460 0.579849 0.305 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C67 1.763(6) . ?
Cl2 C67 1.743(6) . ?
Cl3 C67 1.764(6) . ?
N1 C12 1.357(6) . ?
N1 C15 1.375(5) . ?
N2 C20 1.355(6) . ?
N2 C17 1.366(5) . ?
N3 C45 1.373(6) . ?
N3 C48 1.379(6) . ?
N4 C50 1.364(7) . ?
N4 C53 1.375(6) . ?
O1 C1 1.370(6) . ?
O1 C33 1.427(5) 2_767 ?
O2 C22 1.402(6) . ?
O2 C31 1.411(6) . ?
O3 C34 1.366(6) . ?
O3 C66 1.462(6) 2_677 ?
O4 C59 1.372(6) . ?
O4 C64 1.410(6) . ?
C1 C2 1.370(7) . ?
C1 C6 1.425(6) . ?
C2 C3 1.395(7) . ?
C3 C4 1.379(7) . ?
C4 C5 1.396(7) . ?
C4 C7 1.532(7) . ?
C5 C6 1.391(6) . ?
C6 C11 1.480(6) . ?
C7 C8 1.524(7) . ?
C7 C10 1.527(8) . ?
C7 C9 1.534(8) . ?
C11 C20 1.396(6) 2_767 ?
C11 C12 1.410(6) . ?
C12 C13 1.439(6) . ?
C13 C14 1.371(6) . ?
C14 C15 1.428(6) . ?
C15 C16 1.393(6) . ?
C16 C17 1.403(6) . ?
C16 C21 1.492(6) . ?
C17 C18 1.450(6) . ?
C18 C19 1.341(6) . ?
C19 C20 1.464(6) . ?
C21 C22 1.385(7) . ?
C21 C26 1.390(7) . ?
C22 C23 1.379(7) . ?
C23 C24 1.388(9) . ?
C24 C25 1.373(9) . ?
C25 C26 1.401(7) . ?
C25 C27 1.533(8) . ?
C27 C30' 1.512(8) . ?
C27 C29 1.515(10) . ?
C27 C28' 1.516(8) . ?
C27 C30 1.533(10) . ?
C27 C28 1.553(10) . ?
C27 C29' 1.559(8) . ?
C31 C32 1.531(7) . ?
C32 C33 1.523(7) . ?
C34 C39 1.391(6) . ?
C34 C35 1.400(6) . ?
C35 C36 1.367(7) . ?
C36 C37 1.382(8) . ?
C37 C38 1.400(7) . ?
C37 C40 1.506(13) . ?
C37 C40' 1.595(12) . ?
C38 C39 1.381(7) . ?
C39 C44 1.504(6) . ?
C40 C43 1.538(9) . ?
C40 C42 1.539(9) . ?
C40 C41 1.542(9) . ?
C40' C43' 1.531(8) . ?
C40' C41' 1.536(9) . ?
C40' C42' 1.541(9) . ?
C44 C45 1.388(7) . ?
C44 C53 1.399(7) 2_677 ?
C45 C46 1.449(7) . ?
C46 C47 1.347(7) . ?
C47 C48 1.435(6) . ?
C48 C49 1.392(6) . ?
C49 C50 1.412(7) . ?
C49 C54 1.478(7) . ?
C50 C51 1.457(6) . ?
C51 C52 1.341(7) . ?
C52 C53 1.435(7) . ?
C54 C59 1.409(8) . ?
C54 C55 1.410(7) . ?
C55 C56 1.387(9) . ?
C56 C57 1.369(11) . ?
C56 C60' 1.501(16) . ?
C56 C60 1.652(17) . ?
C57 C58 1.407(9) . ?
C58 C59 1.388(8) . ?
C60 C63 1.50(2) . ?
C60 C61 1.52(2) . ?
C60 C62 1.528(18) . ?
C62 C60' 1.421(18) . ?
C64 C65 1.521(7) . ?
C65 C66 1.486(7) . ?
C60' C63' 1.55(2) . ?
C60' C61' 1.57(2) . ?
C68 Cl4 1.681(8) . ?
C68 Cl5 1.730(9) . ?
C68 Cl6 1.799(9) . ?
C68 Cl4' 1.811(9) . ?
O5 C69 1.419(17) . ?

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
C12 N1 C15 110.5(4) . . ?
C20 N2 C17 105.8(3) . . ?
C45 N3 C48 109.3(4) . . ?
C50 N4 C53 106.2(4) . . ?
C1 O1 C33 119.3(4) . 2_767 ?
C22 O2 C31 117.4(4) . . ?
C34 O3 C66 115.1(3) . 2_677 ?
C59 O4 C64 120.6(4) . . ?
C2 C1 O1 125.6(4) . . ?
C2 C1 C6 120.3(4) . . ?
O1 C1 C6 114.1(4) . . ?
C1 C2 C3 120.0(4) . . ?
C4 C3 C2 122.1(4) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C7 123.2(4) . . ?
C5 C4 C7 119.8(4) . . ?
C6 C5 C4 123.3(4) . . ?
C5 C6 C1 117.3(4) . . ?
C5 C6 C11 124.5(4) . . ?
C1 C6 C11 118.1(4) . . ?
C8 C7 C10 108.0(5) . . ?
C8 C7 C4 110.1(4) . . ?
C10 C7 C4 111.9(4) . . ?
C8 C7 C9 109.9(5) . . ?
C10 C7 C9 108.1(4) . . ?
C4 C7 C9 108.9(4) . . ?
C20 C11 C12 123.7(4) 2_767 . ?
C20 C11 C6 117.0(4) 2_767 . ?
C12 C11 C6 119.0(4) . . ?
N1 C12 C11 125.2(4) . . ?
N1 C12 C13 107.4(4) . . ?
C11 C12 C13 127.0(4) . . ?
C14 C13 C12 106.9(4) . . ?
C13 C14 C15 108.5(4) . . ?
N1 C15 C16 125.4(4) . . ?
N1 C15 C14 106.5(4) . . ?
C16 C15 C14 128.0(4) . . ?
C15 C16 C17 124.1(4) . . ?
C15 C16 C21 119.6(4) . . ?
C17 C16 C21 116.1(4) . . ?
N2 C17 C16 126.8(4) . . ?
N2 C17 C18 110.3(4) . . ?
C16 C17 C18 122.9(4) . . ?
C19 C18 C17 106.9(4) . . ?
C18 C19 C20 106.2(4) . . ?
N2 C20 C11 127.5(4) . 2_767 ?
N2 C20 C19 110.3(4) . . ?
C11 C20 C19 122.0(4) 2_767 . ?
C22 C21 C26 118.5(4) . . ?
C22 C21 C16 119.2(4) . . ?
C26 C21 C16 122.3(4) . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 O2 120.4(5) . . ?
C21 C22 O2 119.1(4) . . ?
C22 C23 C24 119.7(5) . . ?
C25 C24 C23 121.8(5) . . ?
C24 C25 C26 117.4(5) . . ?
C24 C25 C27 120.8(5) . . ?
C26 C25 C27 121.8(6) . . ?
C21 C26 C25 122.1(5) . . ?
C30' C27 C28' 114.4(8) . . ?
C30' C27 C25 111.1(7) . . ?
C29 C27 C25 115.1(11) . . ?
C28' C27 C25 113.5(6) . . ?
C29 C27 C30 130.9(17) . . ?
C25 C27 C30 106.5(13) . . ?
C29 C27 C28 100(2) . . ?
C25 C27 C28 101.5(10) . . ?
C30 C27 C28 95.7(19) . . ?
C30' C27 C29' 107.2(7) . . ?
C28' C27 C29' 101.9(8) . . ?
C25 C27 C29' 107.9(6) . . ?
O2 C31 C32 109.5(4) . . ?
C33 C32 C31 115.0(4) . . ?
O1 C33 C32 106.2(4) 2_767 . ?
O3 C34 C39 119.2(4) . . ?
O3 C34 C35 122.2(4) . . ?
C39 C34 C35 118.4(4) . . ?
C36 C35 C34 121.2(4) . . ?
C35 C36 C37 121.2(4) . . ?
C36 C37 C38 117.5(5) . . ?
C36 C37 C40 116.0(6) . . ?
C38 C37 C40 124.5(6) . . ?
C36 C37 C40' 124.5(5) . . ?
C38 C37 C40' 116.6(5) . . ?
C39 C38 C37 122.0(5) . . ?
C38 C39 C34 119.5(4) . . ?
C38 C39 C44 122.0(4) . . ?
C34 C39 C44 118.3(4) . . ?
C37 C40 C43 100.9(8) . . ?
C37 C40 C42 118.6(9) . . ?
C43 C40 C42 108.8(9) . . ?
C37 C40 C41 111.4(10) . . ?
C43 C40 C41 109.3(9) . . ?
C42 C40 C41 107.5(9) . . ?
C43' C40' C41' 109.1(9) . . ?
C43' C40' C42' 106.7(9) . . ?
C41' C40' C42' 109.5(10) . . ?
C43' C40' C37 110.5(8) . . ?
C41' C40' C37 106.2(11) . . ?
C42' C40' C37 114.7(7) . . ?
C45 C44 C53 125.9(4) . 2_677 ?
C45 C44 C39 118.0(4) . . ?
C53 C44 C39 116.0(4) 2_677 . ?
N3 C45 C44 125.4(4) . . ?
N3 C45 C46 107.1(4) . . ?
C44 C45 C46 127.0(4) . . ?
C47 C46 C45 107.8(4) . . ?
C46 C47 C48 108.4(5) . . ?
N3 C48 C49 124.7(4) . . ?
N3 C48 C47 107.3(4) . . ?
C49 C48 C47 128.0(5) . . ?
C48 C49 C50 122.9(5) . . ?
C48 C49 C54 120.5(4) . . ?
C50 C49 C54 116.3(4) . . ?
N4 C50 C49 126.7(4) . . ?
N4 C50 C51 109.7(4) . . ?
C49 C50 C51 123.4(5) . . ?
C52 C51 C50 106.4(5) . . ?
C51 C52 C53 107.7(4) . . ?
N4 C53 C44 125.8(4) . 2_677 ?
N4 C53 C52 109.5(4) . . ?
C44 C53 C52 124.6(4) 2_677 . ?
C59 C54 C55 117.8(5) . . ?
C59 C54 C49 118.5(4) . . ?
C55 C54 C49 123.7(5) . . ?
C56 C55 C54 122.9(6) . . ?
C57 C56 C55 117.3(6) . . ?
C57 C56 C60' 111.6(9) . . ?
C55 C56 C60' 131.1(9) . . ?
C57 C56 C60 134.9(9) . . ?
C55 C56 C60 107.8(9) . . ?
C56 C57 C58 122.7(6) . . ?
C59 C58 C57 119.1(7) . . ?
O4 C59 C58 123.2(5) . . ?
O4 C59 C54 116.6(5) . . ?
C58 C59 C54 120.2(5) . . ?
C63 C60 C61 107.1(14) . . ?
C63 C60 C62 103.6(12) . . ?
C61 C60 C62 119.1(14) . . ?
C63 C60 C56 123.1(12) . . ?
C61 C60 C56 103.4(12) . . ?
C62 C60 C56 101.6(10) . . ?
O4 C64 C65 108.0(4) . . ?
C66 C65 C64 114.7(4) . . ?
O3 C66 C65 109.5(4) 2_677 . ?
Cl2 C67 Cl1 110.0(3) . . ?
Cl2 C67 Cl3 110.8(3) . . ?
Cl1 C67 Cl3 109.5(3) . . ?
C62 C60' C56 115.1(12) . . ?
C62 C60' C63' 111.4(13) . . ?
C56 C60' C63' 104.7(11) . . ?
C62 C60' C61' 99.5(12) . . ?
C56 C60' C61' 117.6(12) . . ?
C63' C60' C61' 108.6(13) . . ?
Cl4 C68 Cl5 115.8(6) . . ?
Cl4 C68 Cl6 108.0(6) . . ?
Cl5 C68 Cl6 109.2(7) . . ?
Cl5 C68 Cl4' 74.9(7) . . ?
Cl6 C68 Cl4' 131.4(10) . . ?

_refine_diff_density_max         0.990
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.116


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_DL7TtPP
_database_code_depnum_ccdc_archive 'CCDC 1811213'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        DL7TtPP
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H87 Cl6 N4 O4'
_chemical_formula_sum            'C76 H87 Cl6 N4 O4'
_chemical_formula_weight         1333.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.686(3)
_cell_length_b                   17.859(4)
_cell_length_c                   30.123(6)
_cell_angle_alpha                83.93(3)
_cell_angle_beta                 80.74(3)
_cell_angle_gamma                65.76(3)
_cell_volume                     7587(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    15435
_cell_measurement_theta_min      1.7286
_cell_measurement_theta_max      27.8625

_exptl_crystal_description       Prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             2820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.274
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9321
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  'rigaku saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            61951
_diffrn_reflns_av_unetI/netI     0.1048
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.729
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             25888
_reflns_number_gt                14683
_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.069 0.500 0.500 683 162 ' '
2 0.294 0.640 0.829 15 1 ' '
3 0.706 0.361 0.171 15 1 ' '
_platon_squeeze_details          
;
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         25888
_refine_ls_number_parameters     1656
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.1116
_refine_ls_wR_factor_ref         0.3652
_refine_ls_wR_factor_gt          0.3120
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.163
_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
O1 O 0.3504(3) 0.8886(3) 0.30092(15) 0.0550(12) Uani 1 1 d D U . . .
O2 O 0.5425(3) 0.6647(2) 0.06645(13) 0.0386(9) Uani 1 1 d D U . . .
O3 O 0.7877(3) 0.9327(2) 0.13005(14) 0.0358(9) Uani 1 1 d . . . . .
O4 O 0.9053(2) 0.5051(2) 0.24250(14) 0.0387(10) Uani 1 1 d . . . . .
O5 O 0.0406(3) 0.4605(2) 0.33035(14) 0.0375(9) Uani 1 1 d . . . . .
O6 O -0.1617(3) 0.9576(2) 0.27287(13) 0.0344(9) Uani 1 1 d . . . . .
O7 O 0.2921(5) 0.6774(4) 0.4330(2) 0.050(2) Uani 0.590(10) 1 d D U P A 1
O7' O 0.2773(9) 0.7305(8) 0.3998(4) 0.059(3) Uani 0.410(10) 1 d . U P A 2
O8 O 0.4073(3) 0.5526(3) 0.15824(13) 0.0420(10) Uani 1 1 d D U . . .
N1 N 0.5776(3) 0.8673(2) 0.23010(14) 0.0243(9) Uani 1 1 d . . . . .
H1 H 0.596481 0.820086 0.217279 0.029 Uiso 1 1 calc R U . . .
N2 N 0.6442(3) 0.8097(2) 0.14148(13) 0.0247(9) Uani 1 1 d . . . . .
N3 N 0.6923(3) 0.6422(2) 0.17577(14) 0.0252(9) Uani 1 1 d . . . . .
H3 H 0.666153 0.690763 0.187642 0.030 Uiso 1 1 calc R U . . .
N4 N 0.6273(3) 0.6997(2) 0.26585(14) 0.0250(9) Uani 1 1 d . . . . .
N5 N 0.1944(3) 0.5934(2) 0.24557(13) 0.0228(9) Uani 1 1 d . . . . .
H5 H 0.172775 0.639915 0.259389 0.027 Uiso 1 1 calc R U . . .
N6 N 0.1283(3) 0.7622(2) 0.21644(15) 0.0281(10) Uani 1 1 d . . . . .
N7 N 0.0815(3) 0.8058(3) 0.31113(14) 0.0291(10) Uani 1 1 d . . . . .
H7 H 0.104894 0.758561 0.297889 0.035 Uiso 1 1 calc R U . . .
N8 N 0.1518(3) 0.6379(2) 0.33956(15) 0.0279(10) Uani 1 1 d . . . . .
C1 C 0.5384(3) 0.8829(3) 0.27382(17) 0.0256(11) Uani 1 1 d . . . . .
C2 C 0.5202(4) 0.9660(3) 0.28190(19) 0.0323(13) Uani 1 1 d . . . . .
H2 H 0.492427 0.992797 0.309424 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5495(4) 0.9995(3) 0.24343(18) 0.0294(12) Uani 1 1 d . . . . .
H3A H 0.548688 1.053238 0.239211 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5824(3) 0.9381(3) 0.20972(17) 0.0246(11) Uani 1 1 d . . . . .
C5 C 0.6133(3) 0.9487(3) 0.16404(18) 0.0252(11) Uani 1 1 d . . . . .
C6 C 0.6345(4) 0.8894(3) 0.13187(17) 0.0269(11) Uani 1 1 d . . . . .
C7 C 0.6463(4) 0.9034(3) 0.08341(18) 0.0299(12) Uani 1 1 d . . . . .
H7A H 0.644012 0.953153 0.067836 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6613(3) 0.8333(3) 0.06430(17) 0.0263(11) Uani 1 1 d . . . . .
H8 H 0.668869 0.825053 0.033021 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6636(4) 0.7723(3) 0.10124(17) 0.0272(11) Uani 1 1 d . . . . .
C10 C 0.6883(4) 0.6896(3) 0.09545(17) 0.0256(11) Uani 1 1 d . . . . .
C11 C 0.7059(4) 0.6278(3) 0.13141(17) 0.0262(11) Uani 1 1 d . . . . .
C12 C 0.7491(4) 0.5415(3) 0.12495(18) 0.0320(12) Uani 1 1 d . . . . .
H12 H 0.764924 0.515116 0.097198 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7632(4) 0.5042(3) 0.16690(18) 0.0290(12) Uani 1 1 d . . . . .
H13 H 0.792017 0.446805 0.173651 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7262(3) 0.5680(3) 0.19883(17) 0.0234(11) Uani 1 1 d . . . . .
C15 C 0.7211(3) 0.5557(3) 0.24571(17) 0.0245(11) Uani 1 1 d . . . . .
C16 C 0.6712(3) 0.6172(3) 0.27696(17) 0.0237(11) Uani 1 1 d . . . . .
C17 C 0.6531(4) 0.6047(3) 0.32526(17) 0.0279(12) Uani 1 1 d . . . . .
H17 H 0.678539 0.554119 0.342061 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5941(4) 0.6773(3) 0.34194(18) 0.0295(12) Uani 1 1 d . . . . .
H18 H 0.566022 0.687127 0.372308 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5810(3) 0.7384(3) 0.30457(17) 0.0231(11) Uani 1 1 d . . . . .
C20 C 0.5328(4) 0.8247(3) 0.30820(17) 0.0274(11) Uani 1 1 d . . . . .
C21 C 0.4640(4) 0.8571(3) 0.34958(19) 0.0319(12) Uani 1 1 d . . . . .
C22 C 0.4894(5) 0.8546(3) 0.39193(19) 0.0391(14) Uani 1 1 d . . . . .
H22 H 0.554508 0.834550 0.395016 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4233(6) 0.8804(4) 0.4303(2) 0.0484(17) Uani 1 1 d . . . . .
C24 C 0.3293(5) 0.9103(4) 0.4235(2) 0.0526(19) Uani 1 1 d . . . . .
H24 H 0.282147 0.928917 0.448586 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3011(5) 0.9142(4) 0.3811(2) 0.0536(18) Uani 1 1 d . . . . .
H25 H 0.236021 0.934671 0.377856 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3681(4) 0.8881(3) 0.34466(18) 0.0389(14) Uani 1 1 d D . . . .
C27 C 0.4457(7) 0.8780(5) 0.4772(3) 0.072(2) Uani 1 1 d . . . . .
C28 C 0.5493(8) 0.8462(6) 0.4781(3) 0.087(3) Uani 1 1 d . . . . .
H28A H 0.574654 0.881905 0.458738 0.131 Uiso 1 1 calc R U . . .
H28B H 0.579574 0.790310 0.467158 0.131 Uiso 1 1 calc R U . . .
H28C H 0.561841 0.845407 0.509028 0.131 Uiso 1 1 calc R U . . .
C29 C 0.4024(10) 0.8277(7) 0.5102(3) 0.115(4) Uani 1 1 d . . . . .
H29A H 0.433915 0.769588 0.502913 0.173 Uiso 1 1 calc R U . . .
H29B H 0.335005 0.847467 0.507689 0.173 Uiso 1 1 calc R U . . .
H29C H 0.410526 0.833793 0.540975 0.173 Uiso 1 1 calc R U . . .
C30 C 0.3966(8) 0.9683(5) 0.4947(3) 0.090(3) Uani 1 1 d . . . . .
H30A H 0.414457 0.968783 0.524316 0.135 Uiso 1 1 calc R U . . .
H30B H 0.328029 0.987001 0.496998 0.135 Uiso 1 1 calc R U . . .
H30C H 0.417030 1.005143 0.473465 0.135 Uiso 1 1 calc R U . . .
C31 C 0.2633(4) 0.9052(4) 0.2891(2) 0.0593(19) Uani 1 1 d D U . . .
H31A H 0.215687 0.955907 0.303049 0.071 Uiso 1 1 calc R U . . .
H31B H 0.244081 0.859253 0.299559 0.071 Uiso 1 1 calc R U . . .
C32 C 0.2704(5) 0.9161(4) 0.2376(2) 0.0576(18) Uani 1 1 d D U . . .
H32A H 0.293510 0.959811 0.227584 0.069 Uiso 1 1 calc R U . . .
H32B H 0.206835 0.933995 0.228518 0.069 Uiso 1 1 calc R U . . .
C33 C 0.3375(5) 0.8359(4) 0.2141(2) 0.0554(18) Uani 1 1 d D U . . .
H33A H 0.399081 0.813702 0.225752 0.066 Uiso 1 1 calc R U . . .
H33B H 0.310241 0.794163 0.220342 0.066 Uiso 1 1 calc R U . . .
C34 C 0.3514(5) 0.8546(4) 0.1628(2) 0.0557(18) Uani 1 1 d D U . . .
H34A H 0.288819 0.882117 0.152198 0.067 Uiso 1 1 calc R U . . .
H34B H 0.382968 0.893254 0.156931 0.067 Uiso 1 1 calc R U . . .
C35 C 0.4092(5) 0.7789(3) 0.13595(19) 0.0450(15) Uani 1 1 d D U . . .
H35A H 0.378913 0.739348 0.142383 0.054 Uiso 1 1 calc R U . . .
H35B H 0.472752 0.752354 0.145609 0.054 Uiso 1 1 calc R U . . .
C36 C 0.4189(5) 0.7993(4) 0.0851(2) 0.0617(19) Uani 1 1 d D U . . .
H36A H 0.355946 0.837255 0.077311 0.074 Uiso 1 1 calc R U . . .
H36B H 0.460497 0.829482 0.078526 0.074 Uiso 1 1 calc R U . . .
C37 C 0.4567(4) 0.7285(4) 0.0545(2) 0.0522(17) Uani 1 1 d D U . . .
C38 C 0.6222(4) 0.6517(3) 0.03567(17) 0.0333(13) Uani 1 1 d D . . . .
C39 C 0.6291(5) 0.6265(3) -0.0079(2) 0.0451(16) Uani 1 1 d . . . . .
H39 H 0.578725 0.617647 -0.016853 0.054 Uiso 1 1 calc R U . . .
C40 C 0.7104(5) 0.6147(3) -0.0379(2) 0.0439(16) Uani 1 1 d . . . . .
H40 H 0.714733 0.597806 -0.067331 0.053 Uiso 1 1 calc R U . . .
C41 C 0.7858(4) 0.6271(3) -0.02587(19) 0.0347(13) Uani 1 1 d . . . . .
C42 C 0.7769(4) 0.6495(3) 0.01744(17) 0.0302(12) Uani 1 1 d . . . . .
H42 H 0.828089 0.657034 0.026457 0.036 Uiso 1 1 calc R U . . .
C43 C 0.6971(4) 0.6618(3) 0.04907(17) 0.0277(12) Uani 1 1 d . . . . .
C44 C 0.8725(5) 0.6137(4) -0.0601(2) 0.0463(16) Uani 1 1 d . . . . .
C45 C 0.8490(5) 0.6459(4) -0.1077(2) 0.0513(17) Uani 1 1 d . . . . .
H45A H 0.823673 0.611514 -0.119744 0.077 Uiso 1 1 calc R U . . .
H45B H 0.906230 0.644022 -0.127055 0.077 Uiso 1 1 calc R U . . .
H45C H 0.801859 0.702715 -0.106625 0.077 Uiso 1 1 calc R U . . .
C46 C 0.9406(6) 0.5214(4) -0.0613(2) 0.070(2) Uani 1 1 d . . . . .
H46A H 0.963716 0.502868 -0.032057 0.105 Uiso 1 1 calc R U . . .
H46B H 0.994065 0.514193 -0.084816 0.105 Uiso 1 1 calc R U . . .
H46C H 0.906971 0.489018 -0.067840 0.105 Uiso 1 1 calc R U . . .
C47 C 0.9300(6) 0.6590(6) -0.0473(3) 0.077(3) Uani 1 1 d . . . . .
H47A H 0.888223 0.716512 -0.041892 0.115 Uiso 1 1 calc R U . . .
H47B H 0.979953 0.656538 -0.072015 0.115 Uiso 1 1 calc R U . . .
H47C H 0.958221 0.632549 -0.020000 0.115 Uiso 1 1 calc R U . . .
C48 C 0.6309(4) 1.0239(3) 0.14871(18) 0.0272(11) Uani 1 1 d . . . . .
C49 C 0.5608(4) 1.1034(3) 0.15336(19) 0.0298(12) Uani 1 1 d . . . . .
H49 H 0.497366 1.110973 0.163659 0.036 Uiso 1 1 calc R U . . .
C50 C 0.5835(4) 1.1721(3) 0.14288(19) 0.0308(12) Uani 1 1 d . . . . .
C51 C 0.6750(4) 1.1601(3) 0.12636(19) 0.0324(13) Uani 1 1 d . . . . .
H51 H 0.689790 1.206631 0.118095 0.039 Uiso 1 1 calc R U . . .
C52 C 0.7466(4) 1.0818(3) 0.12141(19) 0.0336(13) Uani 1 1 d . . . . .
H52 H 0.809578 1.075096 0.110860 0.040 Uiso 1 1 calc R U . . .
C53 C 0.7246(4) 1.0134(3) 0.13213(19) 0.0306(12) Uani 1 1 d . . . . .
C54 C 0.5069(4) 1.2608(3) 0.1503(2) 0.0371(14) Uani 1 1 d . . . . .
C55 C 0.5332(6) 1.2999(4) 0.1868(3) 0.065(2) Uani 1 1 d . . . . .
H55A H 0.593710 1.303826 0.176225 0.097 Uiso 1 1 calc R U . . .
H55B H 0.538167 1.265643 0.214661 0.097 Uiso 1 1 calc R U . . .
H55C H 0.484177 1.355038 0.192424 0.097 Uiso 1 1 calc R U . . .
C56 C 0.5008(5) 1.3128(4) 0.1058(3) 0.063(2) Uani 1 1 d . . . . .
H56A H 0.479980 1.289569 0.083707 0.095 Uiso 1 1 calc R U . . .
H56B H 0.563011 1.312515 0.094168 0.095 Uiso 1 1 calc R U . . .
H56C H 0.455555 1.369444 0.111104 0.095 Uiso 1 1 calc R U . . .
C57 C 0.4077(4) 1.2622(3) 0.1674(3) 0.0508(18) Uani 1 1 d . . . . .
H57A H 0.363890 1.318232 0.175058 0.076 Uiso 1 1 calc R U . . .
H57B H 0.411044 1.225241 0.194111 0.076 Uiso 1 1 calc R U . . .
H57C H 0.385331 1.243985 0.143682 0.076 Uiso 1 1 calc R U . . .
C58 C 0.8831(4) 0.9132(3) 0.1133(2) 0.0385(14) Uani 1 1 d . . . . .
H58A H 0.914557 0.927912 0.134846 0.046 Uiso 1 1 calc R U . . .
H58B H 0.888570 0.943462 0.084208 0.046 Uiso 1 1 calc R U . . .
C59 C 0.9281(4) 0.8204(3) 0.1070(2) 0.0385(14) Uani 1 1 d . . . . .
H59A H 0.894552 0.806960 0.085927 0.046 Uiso 1 1 calc R U . . .
H59B H 0.994523 0.804420 0.093224 0.046 Uiso 1 1 calc R U . . .
C60 C 0.9254(4) 0.7704(3) 0.1512(2) 0.0333(13) Uani 1 1 d . . . . .
H60A H 0.859647 0.790047 0.166323 0.040 Uiso 1 1 calc R U . . .
H60B H 0.963915 0.779982 0.171186 0.040 Uiso 1 1 calc R U . . .
C61 C 0.9626(4) 0.6771(3) 0.14453(19) 0.0355(13) Uani 1 1 d . . . . .
H61A H 0.922083 0.667467 0.125699 0.043 Uiso 1 1 calc R U . . .
H61B H 1.027103 0.658190 0.127986 0.043 Uiso 1 1 calc R U . . .
C62 C 0.9648(4) 0.6255(3) 0.18878(18) 0.0319(12) Uani 1 1 d . . . . .
H62A H 1.004674 0.635305 0.207877 0.038 Uiso 1 1 calc R U . . .
H62B H 0.900142 0.643381 0.205178 0.038 Uiso 1 1 calc R U . . .
C63 C 1.0029(4) 0.5343(3) 0.1810(2) 0.0356(13) Uani 1 1 d . . . . .
H63A H 0.964746 0.525754 0.160389 0.043 Uiso 1 1 calc R U . . .
H63B H 1.068250 0.516856 0.165478 0.043 Uiso 1 1 calc R U . . .
C64 C 1.0035(4) 0.4793(3) 0.2227(2) 0.0396(14) Uani 1 1 d . . . . .
H64A H 1.030192 0.420986 0.214774 0.048 Uiso 1 1 calc R U . . .
H64B H 1.041560 0.485991 0.243981 0.048 Uiso 1 1 calc R U . . .
C65 C 0.8734(4) 0.4472(3) 0.26258(18) 0.0287(12) Uani 1 1 d . . . . .
C66 C 0.9287(4) 0.3724(3) 0.2819(2) 0.0348(13) Uani 1 1 d . . . . .
H66 H 0.994686 0.356384 0.280994 0.042 Uiso 1 1 calc R U . . .
C67 C 0.8845(4) 0.3205(3) 0.30313(19) 0.0315(12) Uani 1 1 d . . . . .
H67 H 0.922244 0.269242 0.316414 0.038 Uiso 1 1 calc R U . . .
C68 C 0.7897(4) 0.3409(3) 0.30533(17) 0.0304(12) Uani 1 1 d . . . . .
C69 C 0.7361(4) 0.4182(3) 0.28609(17) 0.0245(11) Uani 1 1 d . . . . .
H69 H 0.670016 0.434657 0.287384 0.029 Uiso 1 1 calc R U . . .
C70 C 0.7766(3) 0.4712(3) 0.26525(17) 0.0251(11) Uani 1 1 d . . . . .
C71 C 0.7416(4) 0.2852(3) 0.32847(19) 0.0345(13) Uani 1 1 d . . . . .
C72 C 0.6657(4) 0.2854(3) 0.3011(2) 0.0448(16) Uani 1 1 d . . . . .
H72A H 0.619276 0.341893 0.297080 0.067 Uiso 1 1 calc R U . . .
H72B H 0.633946 0.251516 0.317288 0.067 Uiso 1 1 calc R U . . .
H72C H 0.695854 0.263072 0.271507 0.067 Uiso 1 1 calc R U . . .
C73 C 0.6955(6) 0.3175(5) 0.3755(2) 0.065(2) Uani 1 1 d . . . . .
H73A H 0.743532 0.318207 0.392370 0.097 Uiso 1 1 calc R U . . .
H73B H 0.666232 0.281628 0.391544 0.097 Uiso 1 1 calc R U . . .
H73C H 0.647147 0.373422 0.372448 0.097 Uiso 1 1 calc R U . . .
C74 C 0.8130(5) 0.1955(4) 0.3335(2) 0.0510(17) Uani 1 1 d . . . . .
H74A H 0.848121 0.176731 0.303958 0.077 Uiso 1 1 calc R U . . .
H74B H 0.779234 0.160671 0.345525 0.077 Uiso 1 1 calc R U . . .
H74C H 0.856898 0.192160 0.354087 0.077 Uiso 1 1 calc R U . . .
C75 C 0.2068(3) 0.5178(3) 0.26566(17) 0.0220(10) Uani 1 1 d . . . . .
C76 C 0.2416(3) 0.4566(3) 0.23148(17) 0.0252(11) Uani 1 1 d . . . . .
H76 H 0.254654 0.399734 0.236199 0.030 Uiso 1 1 calc R U . . .
C77 C 0.2518(3) 0.4975(3) 0.19101(18) 0.0269(11) Uani 1 1 d . . . . .
H77 H 0.274475 0.473829 0.162401 0.032 Uiso 1 1 calc R U . . .
C78 C 0.2215(3) 0.5841(3) 0.20012(17) 0.0232(11) Uani 1 1 d . . . . .
C79 C 0.2203(3) 0.6454(3) 0.16724(17) 0.0243(11) Uani 1 1 d . . . . .
C80 C 0.1721(3) 0.7297(3) 0.17560(17) 0.0243(11) Uani 1 1 d . . . . .
C81 C 0.1546(4) 0.7971(3) 0.14182(17) 0.0280(12) Uani 1 1 d . . . . .
H81 H 0.178653 0.793009 0.110735 0.034 Uiso 1 1 calc R U . . .
C82 C 0.0984(4) 0.8658(3) 0.16286(18) 0.0329(13) Uani 1 1 d . . . . .
H82 H 0.073661 0.919180 0.148818 0.040 Uiso 1 1 calc R U . . .
C83 C 0.0809(4) 0.8463(3) 0.21038(18) 0.0294(12) Uani 1 1 d . . . . .
C84 C 0.0316(4) 0.9027(3) 0.24520(18) 0.0313(12) Uani 1 1 d . . . . .
C85 C 0.0379(4) 0.8832(3) 0.29110(19) 0.0330(13) Uani 1 1 d . . . . .
C86 C 0.0124(4) 0.9439(3) 0.32456(19) 0.0341(13) Uani 1 1 d . . . . .
H86 H -0.018131 1.001715 0.319733 0.041 Uiso 1 1 calc R U . . .
C87 C 0.0393(4) 0.9044(3) 0.3634(2) 0.0375(14) Uani 1 1 d . . . . .
H87 H 0.032201 0.929318 0.390888 0.045 Uiso 1 1 calc R U . . .
C88 C 0.0813(4) 0.8171(3) 0.35630(18) 0.0317(12) Uani 1 1 d . . . . .
C89 C 0.1131(4) 0.7523(3) 0.38847(18) 0.0319(12) Uani 1 1 d . . . . .
C90 C 0.1402(4) 0.6703(3) 0.38065(19) 0.0326(12) Uani 1 1 d . . . . .
C91 C 0.1565(4) 0.6043(3) 0.4146(2) 0.0383(14) Uani 1 1 d . . . . .
H91 H 0.153871 0.608667 0.446019 0.046 Uiso 1 1 calc R U . . .
C92 C 0.1764(4) 0.5341(3) 0.39302(18) 0.0345(13) Uani 1 1 d . . . . .
H92 H 0.188991 0.480955 0.406927 0.041 Uiso 1 1 calc R U . . .
C93 C 0.1748(4) 0.5546(3) 0.34627(17) 0.0268(11) Uani 1 1 d . . . . .
C94 C 0.1946(4) 0.4996(3) 0.31216(18) 0.0287(12) Uani 1 1 d . . . . .
C95 C 0.2075(4) 0.4132(3) 0.32794(16) 0.0243(11) Uani 1 1 d . . . . .
C96 C 0.2937(4) 0.3501(3) 0.33353(18) 0.0303(12) Uani 1 1 d . . . . .
H96 H 0.349195 0.359852 0.324502 0.036 Uiso 1 1 calc R U . . .
C97 C 0.3025(4) 0.2729(3) 0.35177(18) 0.0304(12) Uani 1 1 d . . . . .
C98 C 0.2207(5) 0.2592(3) 0.3625(2) 0.0464(16) Uani 1 1 d . . . . .
H98 H 0.224762 0.206402 0.374009 0.056 Uiso 1 1 calc R U . . .
C99 C 0.1327(4) 0.3209(4) 0.3569(2) 0.0432(15) Uani 1 1 d . . . . .
H99 H 0.077604 0.310125 0.365251 0.052 Uiso 1 1 calc R U . . .
C100 C 0.1248(4) 0.3985(3) 0.33925(18) 0.0312(12) Uani 1 1 d . . . . .
C101 C 0.4007(4) 0.2067(3) 0.3579(2) 0.0372(13) Uani 1 1 d . . . . .
C102 C 0.4492(4) 0.2398(4) 0.3877(2) 0.0472(15) Uani 1 1 d . . . . .
H10A H 0.453299 0.290307 0.373396 0.071 Uiso 1 1 calc R U . . .
H10B H 0.512758 0.198344 0.390844 0.071 Uiso 1 1 calc R U . . .
H10C H 0.412044 0.251425 0.417466 0.071 Uiso 1 1 calc R U . . .
C103 C 0.3948(5) 0.1272(3) 0.3817(2) 0.0517(18) Uani 1 1 d . . . . .
H10D H 0.356792 0.140040 0.411224 0.077 Uiso 1 1 calc R U . . .
H10E H 0.458418 0.086588 0.385537 0.077 Uiso 1 1 calc R U . . .
H10F H 0.365466 0.104670 0.363294 0.077 Uiso 1 1 calc R U . . .
C104 C 0.4607(4) 0.1863(3) 0.3115(2) 0.0416(14) Uani 1 1 d . . . . .
H10G H 0.431111 0.164463 0.292925 0.062 Uiso 1 1 calc R U . . .
H10H H 0.524043 0.145216 0.315451 0.062 Uiso 1 1 calc R U . . .
H10I H 0.465216 0.236352 0.296663 0.062 Uiso 1 1 calc R U . . .
C105 C -0.0278(5) 0.4906(3) 0.3690(2) 0.0478(16) Uani 1 1 d . . . . .
H10J H 0.000386 0.505438 0.392019 0.057 Uiso 1 1 calc R U . . .
H10K H -0.050503 0.448014 0.382367 0.057 Uiso 1 1 calc R U . . .
C106 C -0.1095(4) 0.5665(3) 0.3531(2) 0.0424(15) Uani 1 1 d . . . . .
H10L H -0.158954 0.587403 0.379046 0.051 Uiso 1 1 calc R U . . .
H10M H -0.137195 0.550150 0.330487 0.051 Uiso 1 1 calc R U . . .
C107 C -0.0797(4) 0.6365(3) 0.3323(2) 0.0359(13) Uani 1 1 d . . . . .
H10N H -0.053526 0.654092 0.355074 0.043 Uiso 1 1 calc R U . . .
H10O H -0.029339 0.615558 0.306677 0.043 Uiso 1 1 calc R U . . .
C108 C -0.1629(4) 0.7111(3) 0.3157(2) 0.0388(14) Uani 1 1 d . . . . .
H10P H -0.192212 0.692416 0.294847 0.047 Uiso 1 1 calc R U . . .
H10Q H -0.210886 0.734493 0.341757 0.047 Uiso 1 1 calc R U . . .
C109 C -0.1342(4) 0.7778(3) 0.2918(2) 0.0339(13) Uani 1 1 d . . . . .
H10R H -0.084743 0.754188 0.266280 0.041 Uiso 1 1 calc R U . . .
H10S H -0.107145 0.798157 0.312923 0.041 Uiso 1 1 calc R U . . .
C110 C -0.2173(4) 0.8497(3) 0.2742(2) 0.0400(14) Uani 1 1 d . . . . .
H11A H -0.249054 0.827555 0.256592 0.048 Uiso 1 1 calc R U . . .
H11B H -0.263009 0.876534 0.300382 0.048 Uiso 1 1 calc R U . . .
C111 C -0.1932(4) 0.9145(3) 0.2453(2) 0.0395(14) Uani 1 1 d . . . . .
H11C H -0.142866 0.888328 0.220502 0.047 Uiso 1 1 calc R U . . .
H11D H -0.249465 0.953791 0.231863 0.047 Uiso 1 1 calc R U . . .
C112 C -0.1291(4) 1.0117(3) 0.24617(18) 0.0324(13) Uani 1 1 d . . . . .
C113 C -0.1934(4) 1.0899(3) 0.2334(2) 0.0361(13) Uani 1 1 d . . . . .
H113 H -0.258839 1.106484 0.243448 0.043 Uiso 1 1 calc R U . . .
C114 C -0.1611(4) 1.1429(3) 0.20592(19) 0.0338(13) Uani 1 1 d . . . . .
H114 H -0.205190 1.194908 0.196509 0.041 Uiso 1 1 calc R U . . .
C115 C -0.0654(5) 1.1213(3) 0.19196(18) 0.0370(14) Uani 1 1 d . . . . .
C116 C -0.0022(4) 1.0431(3) 0.20593(18) 0.0292(12) Uani 1 1 d . . . . .
H116 H 0.063539 1.027841 0.197224 0.035 Uiso 1 1 calc R U . . .
C117 C -0.0325(4) 0.9873(3) 0.23204(18) 0.0303(12) Uani 1 1 d . . . . .
C118 C -0.0316(4) 1.1803(3) 0.16093(19) 0.0367(13) Uani 1 1 d . . . . .
C119 C -0.0596(5) 1.2601(3) 0.1846(2) 0.0527(18) Uani 1 1 d . . . . .
H11E H -0.128216 1.290273 0.187416 0.079 Uiso 1 1 calc R U . . .
H11F H -0.029245 1.293866 0.166898 0.079 Uiso 1 1 calc R U . . .
H11G H -0.039257 1.247325 0.214583 0.079 Uiso 1 1 calc R U . . .
C120 C -0.0790(6) 1.1995(5) 0.1183(2) 0.062(2) Uani 1 1 d . . . . .
H12A H -0.053457 1.150460 0.100424 0.093 Uiso 1 1 calc R U . . .
H12B H -0.066771 1.244211 0.100571 0.093 Uiso 1 1 calc R U . . .
H12C H -0.147084 1.216300 0.126458 0.093 Uiso 1 1 calc R U . . .
C121 C 0.0785(5) 1.1444(4) 0.1475(2) 0.0528(18) Uani 1 1 d . . . . .
H12D H 0.109573 1.126707 0.174776 0.079 Uiso 1 1 calc R U . . .
H12E H 0.096593 1.186856 0.130741 0.079 Uiso 1 1 calc R U . . .
H12F H 0.097836 1.097250 0.128610 0.079 Uiso 1 1 calc R U . . .
C122 C 0.1222(4) 0.7723(3) 0.43433(19) 0.0340(13) Uani 1 1 d . . . . .
C123 C 0.0443(4) 0.8132(3) 0.46539(16) 0.0245(11) Uani 1 1 d . . . . .
H123 H -0.016899 0.831356 0.456657 0.029 Uiso 1 1 calc R U . . .
C124 C 0.0522(4) 0.8288(3) 0.50936(18) 0.0355(13) Uani 1 1 d . . . . .
C125 C 0.1441(5) 0.8009(4) 0.5208(3) 0.066(2) Uani 1 1 d . . . . .
H125 H 0.152957 0.810818 0.549698 0.079 Uiso 1 1 calc R U . . .
C126 C 0.2202(6) 0.7599(6) 0.4910(4) 0.111(4) Uani 1 1 d . . . . .
H126 H 0.281423 0.742239 0.499614 0.133 Uiso 1 1 calc R U . . .
C127 C 0.2116(5) 0.7429(5) 0.4484(3) 0.069(2) Uani 1 1 d . U . . .
C128 C -0.0318(6) 0.8684(5) 0.5443(2) 0.0548(19) Uani 1 1 d . . . . .
C129 C -0.1245(6) 0.8807(5) 0.5296(3) 0.077(3) Uani 1 1 d . . . . .
H12G H -0.173385 0.892883 0.555767 0.116 Uiso 1 1 calc R U . . .
H12H H -0.117874 0.830513 0.516325 0.116 Uiso 1 1 calc R U . . .
H12I H -0.142332 0.926609 0.507259 0.116 Uiso 1 1 calc R U . . .
C130 C -0.0273(10) 0.9414(7) 0.5591(5) 0.162(6) Uani 1 1 d . U . . .
H13A H -0.064801 0.955301 0.588699 0.242 Uiso 1 1 calc R U . . .
H13B H -0.052385 0.987266 0.537385 0.242 Uiso 1 1 calc R U . . .
H13C H 0.038436 0.930713 0.561251 0.242 Uiso 1 1 calc R U . . .
C131 C -0.0117(9) 0.7931(7) 0.5821(3) 0.120(4) Uani 1 1 d . . . . .
H13D H 0.056477 0.762615 0.581879 0.180 Uiso 1 1 calc R U . . .
H13E H -0.039465 0.756156 0.575289 0.180 Uiso 1 1 calc R U . . .
H13F H -0.039992 0.815139 0.611897 0.180 Uiso 1 1 calc R U . . .
C132 C 0.3400(8) 0.6982(5) 0.3940(3) 0.086(2) Uani 1 1 d D U . . .
H13G H 0.385579 0.718434 0.401796 0.103 Uiso 1 1 calc R U . A 1
H13H H 0.295000 0.742133 0.376202 0.103 Uiso 1 1 calc R U . A 1
C133 C 0.3921(6) 0.6204(5) 0.3667(2) 0.079(2) Uani 1 1 d D U . . .
H13I H 0.455871 0.589477 0.375676 0.095 Uiso 1 1 calc R U . . .
H13J H 0.357111 0.584454 0.372681 0.095 Uiso 1 1 calc R U . . .
C134 C 0.3997(5) 0.6462(4) 0.3165(2) 0.0557(19) Uani 1 1 d D U . . .
H13K H 0.335697 0.677223 0.307822 0.067 Uiso 1 1 calc R U . . .
H13L H 0.434064 0.682637 0.310864 0.067 Uiso 1 1 calc R U . . .
C135 C 0.4514(4) 0.5709(3) 0.2880(2) 0.0475(16) Uani 1 1 d D U . . .
H13M H 0.417204 0.534265 0.294254 0.057 Uiso 1 1 calc R U . . .
H13N H 0.515255 0.540264 0.296835 0.057 Uiso 1 1 calc R U . . .
C136 C 0.4602(4) 0.5928(3) 0.2375(2) 0.0441(15) Uani 1 1 d D U . . .
H13O H 0.492116 0.631108 0.231206 0.053 Uiso 1 1 calc R U . . .
H13P H 0.396368 0.621093 0.228202 0.053 Uiso 1 1 calc R U . . .
C137 C 0.5167(4) 0.5153(3) 0.20947(19) 0.0421(14) Uani 1 1 d D U . . .
H13Q H 0.584378 0.496481 0.212457 0.051 Uiso 1 1 calc R U . . .
H13R H 0.496480 0.470965 0.222350 0.051 Uiso 1 1 calc R U . . .
C138 C 0.5052(3) 0.5284(3) 0.15980(18) 0.0355(13) Uani 1 1 d D U . . .
H13S H 0.525927 0.571838 0.145742 0.043 Uiso 1 1 calc R U . . .
H13T H 0.542699 0.476997 0.143797 0.043 Uiso 1 1 calc R U . . .
C139 C 0.3701(4) 0.5718(3) 0.11848(17) 0.0270(11) Uani 1 1 d . . . . .
C140 C 0.4221(4) 0.5478(3) 0.07620(19) 0.0368(14) Uani 1 1 d . . . . .
H140 H 0.488119 0.515779 0.073706 0.044 Uiso 1 1 calc R U . . .
C141 C 0.3766(4) 0.5712(3) 0.03796(18) 0.0341(13) Uani 1 1 d . . . . .
H141 H 0.412551 0.553933 0.009569 0.041 Uiso 1 1 calc R U . . .
C142 C 0.2818(4) 0.6182(3) 0.03958(18) 0.0286(12) Uani 1 1 d . . . . .
C143 C 0.2310(4) 0.6406(3) 0.08247(17) 0.0277(11) Uani 1 1 d . . . . .
H143 H 0.164828 0.671829 0.084716 0.033 Uiso 1 1 calc R U . . .
C144 C 0.2733(4) 0.6190(3) 0.12164(16) 0.0247(11) Uani 1 1 d . . . . .
C145 C 0.2329(4) 0.6500(3) -0.00356(17) 0.0364(14) Uani 1 1 d . . . . .
C146 C 0.2203(7) 0.7378(4) -0.0139(3) 0.083(3) Uani 1 1 d . . . . .
H14A H 0.189556 0.758540 -0.041109 0.124 Uiso 1 1 calc R U . . .
H14B H 0.282119 0.740961 -0.018653 0.124 Uiso 1 1 calc R U . . .
H14C H 0.181170 0.771304 0.011456 0.124 Uiso 1 1 calc R U . . .
C147 C 0.1449(7) 0.6347(8) 0.0000(3) 0.113(4) Uani 1 1 d . . . . .
H14D H 0.127969 0.637053 -0.030237 0.170 Uiso 1 1 calc R U . . .
H14E H 0.093422 0.676832 0.018029 0.170 Uiso 1 1 calc R U . . .
H14F H 0.155819 0.580323 0.014377 0.170 Uiso 1 1 calc R U . . .
C148 C 0.2954(8) 0.6033(5) -0.0455(3) 0.096(3) Uani 1 1 d . . . . .
H14G H 0.320296 0.544068 -0.038174 0.145 Uiso 1 1 calc R U . . .
H14H H 0.347825 0.620451 -0.054400 0.145 Uiso 1 1 calc R U . . .
H14I H 0.257504 0.616003 -0.070285 0.145 Uiso 1 1 calc R U . . .
C149 C 0.7832(5) 0.9605(4) 0.3802(2) 0.0560(19) Uani 1 1 d . . . . .
H149 H 0.825720 0.953306 0.350992 0.067 Uiso 1 1 calc R U . . .
C150 C 0.2053(6) 0.1831(5) 0.2643(3) 0.068(2) Uani 1 1 d . . . . .
H150 H 0.203007 0.216283 0.289535 0.082 Uiso 1 1 calc R U . . .
C151 C 0.4137(5) 0.0667(5) 0.0773(3) 0.067(2) Uani 1 1 d . . . . .
H151 H 0.476248 0.030423 0.087069 0.080 Uiso 1 1 calc R U . . .
Cl1 Cl 0.80753(15) 1.02213(10) 0.41471(6) 0.0679(6) Uani 1 1 d . . . . .
Cl2 Cl 0.66596(16) 1.0104(2) 0.36964(8) 0.1310(13) Uani 1 1 d . . . . .
Cl3 Cl 0.80531(16) 0.86386(12) 0.40743(7) 0.0686(6) Uani 1 1 d . . . . .
Cl4 Cl 0.18492(14) 0.24788(12) 0.21558(8) 0.0750(6) Uani 1 1 d . . . . .
Cl5 Cl 0.31512(14) 0.10295(11) 0.25780(9) 0.0831(7) Uani 1 1 d . . . . .
Cl6 Cl 0.11486(16) 0.14603(14) 0.27871(9) 0.0940(8) Uani 1 1 d . . . . .
Cl7 Cl 0.4236(2) 0.15491(17) 0.05169(8) 0.1035(10) Uani 1 1 d . . . . .
Cl8 Cl 0.32966(18) 0.09017(16) 0.12633(10) 0.0975(9) Uani 1 1 d . . . . .
Cl9 Cl 0.3906(2) 0.01333(15) 0.03948(9) 0.1066(9) Uani 1 1 d . . . . .
C152 C 0.1694(8) 1.0068(5) 0.0341(3) 0.094(3) Uani 1 1 d . . . . .
H152 H 0.203813 1.002871 0.060103 0.113 Uiso 1 1 calc R U . . .
Cl10 Cl 0.0788(2) 0.97313(18) 0.05241(9) 0.1105(10) Uani 1 1 d . . . . .
Cl11 Cl 0.25089(19) 0.94237(12) -0.00953(7) 0.0846(7) Uani 1 1 d . . . . .
Cl12 Cl 0.1253(3) 1.10768(14) 0.01303(8) 0.1138(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C31 1.372(6) . ?
O1 C26 1.389(6) . ?
O2 C38 1.382(6) . ?
O2 C37 1.431(6) . ?
O3 C53 1.374(6) . ?
O3 C58 1.408(7) . ?
O4 C65 1.373(6) . ?
O4 C64 1.457(6) . ?
O5 C100 1.377(6) . ?
O5 C105 1.432(7) . ?
O6 C112 1.398(6) . ?
O6 C111 1.452(7) . ?
O7 C127 1.376(10) . ?
O7 C132 1.391(8) . ?
O7' C132 0.911(13) . ?
O7' C127 1.630(15) . ?
O8 C139 1.366(6) . ?
O8 C138 1.422(5) . ?
N1 C1 1.366(6) . ?
N1 C4 1.372(6) . ?
N1 H1 0.8800 . ?
N2 C6 1.373(6) . ?
N2 C9 1.376(6) . ?
N3 C11 1.354(7) . ?
N3 C14 1.366(6) . ?
N3 H3 0.8800 . ?
N4 C19 1.360(6) . ?
N4 C16 1.377(6) . ?
N5 C75 1.371(6) . ?
N5 C78 1.373(6) . ?
N5 H5 0.8800 . ?
N6 C80 1.369(6) . ?
N6 C83 1.382(6) . ?
N7 C85 1.387(7) . ?
N7 C88 1.396(7) . ?
N7 H7 0.8800 . ?
N8 C90 1.376(7) . ?
N8 C93 1.380(6) . ?
C1 C20 1.408(7) . ?
C1 C2 1.431(7) . ?
C2 C3 1.349(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.449(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.404(7) . ?
C5 C6 1.413(7) . ?
C5 C48 1.491(6) . ?
C6 C7 1.449(7) . ?
C7 C8 1.349(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.466(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(7) . ?
C10 C11 1.435(7) . ?
C10 C43 1.498(7) . ?
C11 C12 1.428(7) . ?
C12 C13 1.371(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.438(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(7) . ?
C15 C16 1.406(7) . ?
C15 C70 1.510(6) . ?
C16 C17 1.448(7) . ?
C17 C18 1.339(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.460(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.418(6) . ?
C20 C21 1.503(7) . ?
C21 C22 1.387(8) . ?
C21 C26 1.400(8) . ?
C22 C23 1.398(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(10) . ?
C23 C27 1.503(10) . ?
C24 C25 1.402(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.366(8) . ?
C25 H25 0.9500 . ?
C27 C28 1.489(13) . ?
C27 C29 1.534(10) . ?
C27 C30 1.581(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.533(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.549(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.544(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.513(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.534(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.502(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 C43 1.385(8) . ?
C38 C39 1.407(8) . ?
C39 C40 1.391(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(7) . ?
C41 C44 1.519(8) . ?
C42 C43 1.400(7) . ?
C42 H42 0.9500 . ?
C44 C45 1.530(9) . ?
C44 C47 1.545(10) . ?
C44 C46 1.554(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.399(7) . ?
C48 C53 1.414(7) . ?
C49 C50 1.404(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(7) . ?
C50 C54 1.559(7) . ?
C51 C52 1.392(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.394(7) . ?
C52 H52 0.9500 . ?
C54 C56 1.542(8) . ?
C54 C57 1.550(8) . ?
C54 C55 1.551(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.531(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.528(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.547(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.535(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.517(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.510(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.387(7) . ?
C65 C70 1.389(7) . ?
C66 C67 1.418(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.369(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.408(7) . ?
C68 C71 1.531(7) . ?
C69 C70 1.391(7) . ?
C69 H69 0.9500 . ?
C71 C73 1.537(9) . ?
C71 C74 1.540(8) . ?
C71 C72 1.553(9) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C94 1.405(7) . ?
C75 C76 1.455(7) . ?
C76 C77 1.375(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.461(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.393(7) . ?
C79 C80 1.410(6) . ?
C79 C144 1.499(7) . ?
C80 C81 1.456(7) . ?
C81 C82 1.334(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.446(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.427(7) . ?
C84 C85 1.399(8) . ?
C84 C117 1.484(7) . ?
C85 C86 1.447(7) . ?
C86 C87 1.336(8) . ?
C86 H86 0.9500 . ?
C87 C88 1.448(7) . ?
C87 H87 0.9500 . ?
C88 C89 1.403(8) . ?
C89 C90 1.382(7) . ?
C89 C122 1.505(8) . ?
C90 C91 1.444(8) . ?
C91 C92 1.371(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.419(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.406(7) . ?
C94 C95 1.505(6) . ?
C95 C96 1.382(7) . ?
C95 C100 1.409(7) . ?
C96 C97 1.389(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.385(8) . ?
C97 C101 1.534(8) . ?
C98 C99 1.391(9) . ?
C98 H98 0.9500 . ?
C99 C100 1.394(7) . ?
C99 H99 0.9500 . ?
C101 C104 1.541(8) . ?
C101 C103 1.552(7) . ?
C101 C102 1.561(8) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C106 1.529(8) . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C106 C107 1.549(7) . ?
C106 H10L 0.9900 . ?
C106 H10M 0.9900 . ?
C107 C108 1.540(8) . ?
C107 H10N 0.9900 . ?
C107 H10O 0.9900 . ?
C108 C109 1.513(7) . ?
C108 H10P 0.9900 . ?
C108 H10Q 0.9900 . ?
C109 C110 1.527(7) . ?
C109 H10R 0.9900 . ?
C109 H10S 0.9900 . ?
C110 C111 1.510(8) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C117 1.399(8) . ?
C112 C113 1.404(8) . ?
C113 C114 1.390(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.390(8) . ?
C114 H114 0.9500 . ?
C115 C116 1.409(8) . ?
C115 C118 1.535(7) . ?
C116 C117 1.393(7) . ?
C116 H116 0.9500 . ?
C118 C120 1.524(9) . ?
C118 C119 1.527(8) . ?
C118 C121 1.575(8) . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C123 1.395(7) . ?
C122 C127 1.400(10) . ?
C123 C124 1.416(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.406(9) . ?
C124 C128 1.514(9) . ?
C125 C126 1.357(11) . ?
C125 H125 0.9500 . ?
C126 C127 1.389(11) . ?
C126 H126 0.9500 . ?
C128 C130 1.452(10) . ?
C128 C129 1.511(11) . ?
C128 C131 1.627(12) . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 C133 1.538(7) . ?
C132 H13G 0.9900 . ?
C132 H13H 0.9900 . ?
C133 C134 1.534(8) . ?
C133 H13I 0.9900 . ?
C133 H13J 0.9900 . ?
C134 C135 1.526(6) . ?
C134 H13K 0.9900 . ?
C134 H13L 0.9900 . ?
C135 C136 1.528(7) . ?
C135 H13M 0.9900 . ?
C135 H13N 0.9900 . ?
C136 C137 1.552(6) . ?
C136 H13O 0.9900 . ?
C136 H13P 0.9900 . ?
C137 C138 1.518(6) . ?
C137 H13Q 0.9900 . ?
C137 H13R 0.9900 . ?
C138 H13S 0.9900 . ?
C138 H13T 0.9900 . ?
C139 C144 1.395(7) . ?
C139 C140 1.402(7) . ?
C140 C141 1.389(8) . ?
C140 H140 0.9500 . ?
C141 C142 1.371(8) . ?
C141 H141 0.9500 . ?
C142 C143 1.407(7) . ?
C142 C145 1.551(8) . ?
C143 C144 1.388(7) . ?
C143 H143 0.9500 . ?
C145 C147 1.499(10) . ?
C145 C146 1.503(8) . ?
C145 C148 1.550(10) . ?
C146 H14A 0.9800 . ?
C146 H14B 0.9800 . ?
C146 H14C 0.9800 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C148 H14G 0.9800 . ?
C148 H14H 0.9800 . ?
C148 H14I 0.9800 . ?
C149 Cl2 1.750(7) . ?
C149 Cl3 1.752(7) . ?
C149 Cl1 1.775(8) . ?
C149 H149 1.0000 . ?
C150 Cl5 1.727(8) . ?
C150 Cl4 1.756(8) . ?
C150 Cl6 1.775(9) . ?
C150 H150 1.0000 . ?
C151 Cl9 1.726(8) . ?
C151 Cl7 1.734(8) . ?
C151 Cl8 1.775(8) . ?
C151 H151 1.0000 . ?
C152 Cl12 1.734(9) . ?
C152 Cl10 1.752(10) . ?
C152 Cl11 1.805(9) . ?
C152 H152 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
C31 O1 C26 124.5(5) . . ?
C38 O2 C37 116.2(4) . . ?
C53 O3 C58 120.2(4) . . ?
C65 O4 C64 119.4(4) . . ?
C100 O5 C105 115.3(4) . . ?
C112 O6 C111 110.5(4) . . ?
C127 O7 C132 112.2(7) . . ?
C132 O7' C127 127.1(15) . . ?
C139 O8 C138 121.8(4) . . ?
C1 N1 C4 107.9(4) . . ?
C1 N1 H1 126.0 . . ?
C4 N1 H1 126.0 . . ?
C6 N2 C9 107.6(4) . . ?
C11 N3 C14 107.9(4) . . ?
C11 N3 H3 126.0 . . ?
C14 N3 H3 126.0 . . ?
C19 N4 C16 107.4(4) . . ?
C75 N5 C78 108.1(4) . . ?
C75 N5 H5 125.9 . . ?
C78 N5 H5 125.9 . . ?
C80 N6 C83 108.9(4) . . ?
C85 N7 C88 106.9(4) . . ?
C85 N7 H7 126.6 . . ?
C88 N7 H7 126.6 . . ?
C90 N8 C93 108.3(4) . . ?
N1 C1 C20 126.5(4) . . ?
N1 C1 C2 108.9(4) . . ?
C20 C1 C2 123.6(5) . . ?
C3 C2 C1 107.7(4) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
C2 C3 C4 107.2(4) . . ?
C2 C3 H3A 126.4 . . ?
C4 C3 H3A 126.4 . . ?
N1 C4 C5 125.5(4) . . ?
N1 C4 C3 108.1(4) . . ?
C5 C4 C3 126.4(4) . . ?
C4 C5 C6 123.5(4) . . ?
C4 C5 C48 118.9(4) . . ?
C6 C5 C48 117.5(4) . . ?
N2 C6 C5 125.4(4) . . ?
N2 C6 C7 108.8(4) . . ?
C5 C6 C7 125.7(4) . . ?
C8 C7 C6 108.0(4) . . ?
C8 C7 H7A 126.0 . . ?
C6 C7 H7A 126.0 . . ?
C7 C8 C9 106.6(4) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C10 126.7(4) . . ?
N2 C9 C8 108.8(4) . . ?
C10 C9 C8 124.4(5) . . ?
C9 C10 C11 124.1(5) . . ?
C9 C10 C43 118.9(4) . . ?
C11 C10 C43 117.1(4) . . ?
N3 C11 C12 110.1(4) . . ?
N3 C11 C10 125.4(4) . . ?
C12 C11 C10 124.2(5) . . ?
C13 C12 C11 106.1(4) . . ?
C13 C12 H12 126.9 . . ?
C11 C12 H12 126.9 . . ?
C12 C13 C14 107.5(4) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 H13 126.3 . . ?
N3 C14 C15 125.9(4) . . ?
N3 C14 C13 108.4(4) . . ?
C15 C14 C13 125.6(4) . . ?
C14 C15 C16 125.3(4) . . ?
C14 C15 C70 118.7(4) . . ?
C16 C15 C70 116.0(4) . . ?
N4 C16 C15 124.7(4) . . ?
N4 C16 C17 108.7(4) . . ?
C15 C16 C17 126.5(4) . . ?
C18 C17 C16 107.6(5) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
C17 C18 C19 107.0(4) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N4 C19 C20 125.2(4) . . ?
N4 C19 C18 109.0(4) . . ?
C20 C19 C18 125.7(4) . . ?
C1 C20 C19 124.4(4) . . ?
C1 C20 C21 116.7(4) . . ?
C19 C20 C21 118.7(4) . . ?
C22 C21 C26 118.9(5) . . ?
C22 C21 C20 124.4(5) . . ?
C26 C21 C20 116.6(5) . . ?
C21 C22 C23 122.8(6) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C24 C23 C22 115.9(6) . . ?
C24 C23 C27 118.4(7) . . ?
C22 C23 C27 125.7(8) . . ?
C23 C24 C25 122.9(6) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C26 C25 C24 119.2(7) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 O1 125.3(6) . . ?
C25 C26 C21 120.4(6) . . ?
O1 C26 C21 114.3(5) . . ?
C28 C27 C23 111.2(7) . . ?
C28 C27 C29 110.8(9) . . ?
C23 C27 C29 111.6(7) . . ?
C28 C27 C30 109.6(7) . . ?
C23 C27 C30 108.3(7) . . ?
C29 C27 C30 105.1(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 107.7(5) . . ?
O1 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
O1 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 C33 112.3(6) . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 109.2(5) . . ?
C34 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
C35 C34 C33 113.7(5) . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 112.3(5) . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C35 117.2(6) . . ?
C37 C36 H36A 108.0 . . ?
C35 C36 H36A 108.0 . . ?
C37 C36 H36B 108.0 . . ?
C35 C36 H36B 108.0 . . ?
H36A C36 H36B 107.3 . . ?
O2 C37 C36 112.8(5) . . ?
O2 C38 C43 118.4(5) . . ?
O2 C38 C39 121.4(5) . . ?
C43 C38 C39 120.1(5) . . ?
C40 C39 C38 119.4(6) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 121.7(6) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 116.8(5) . . ?
C42 C41 C44 123.8(6) . . ?
C40 C41 C44 119.4(5) . . ?
C41 C42 C43 123.9(5) . . ?
C41 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C38 C43 C42 117.9(5) . . ?
C38 C43 C10 119.5(5) . . ?
C42 C43 C10 122.4(5) . . ?
C41 C44 C45 113.2(6) . . ?
C41 C44 C47 110.9(5) . . ?
C45 C44 C47 106.2(6) . . ?
C41 C44 C46 111.2(5) . . ?
C45 C44 C46 109.2(5) . . ?
C47 C44 C46 105.7(7) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 119.3(4) . . ?
C49 C48 C5 122.8(4) . . ?
C53 C48 C5 117.7(4) . . ?
C48 C49 C50 120.4(5) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 119.1(5) . . ?
C51 C50 C54 120.1(4) . . ?
C49 C50 C54 120.9(5) . . ?
C50 C51 C52 122.0(5) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C51 C52 C53 119.2(5) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
O3 C53 C52 125.8(5) . . ?
O3 C53 C48 114.1(4) . . ?
C52 C53 C48 120.1(5) . . ?
C56 C54 C57 107.9(5) . . ?
C56 C54 C55 110.4(5) . . ?
C57 C54 C55 107.0(5) . . ?
C56 C54 C50 109.9(5) . . ?
C57 C54 C50 112.6(4) . . ?
C55 C54 C50 109.0(5) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O3 C58 C59 106.2(4) . . ?
O3 C58 H58A 110.5 . . ?
C59 C58 H58A 110.5 . . ?
O3 C58 H58B 110.5 . . ?
C59 C58 H58B 110.5 . . ?
H58A C58 H58B 108.7 . . ?
C60 C59 C58 112.7(5) . . ?
C60 C59 H59A 109.0 . . ?
C58 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C58 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C59 C60 C61 112.9(4) . . ?
C59 C60 H60A 109.0 . . ?
C61 C60 H60A 109.0 . . ?
C59 C60 H60B 109.0 . . ?
C61 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C62 C61 C60 113.6(4) . . ?
C62 C61 H61A 108.8 . . ?
C60 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
C60 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C61 112.1(4) . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C61 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C64 C63 C62 115.6(5) . . ?
C64 C63 H63A 108.4 . . ?
C62 C63 H63A 108.4 . . ?
C64 C63 H63B 108.4 . . ?
C62 C63 H63B 108.4 . . ?
H63A C63 H63B 107.4 . . ?
O4 C64 C63 105.7(4) . . ?
O4 C64 H64A 110.6 . . ?
C63 C64 H64A 110.6 . . ?
O4 C64 H64B 110.6 . . ?
C63 C64 H64B 110.6 . . ?
H64A C64 H64B 108.7 . . ?
O4 C65 C66 125.1(5) . . ?
O4 C65 C70 114.3(4) . . ?
C66 C65 C70 120.5(5) . . ?
C65 C66 C67 118.4(5) . . ?
C65 C66 H66 120.8 . . ?
C67 C66 H66 120.8 . . ?
C68 C67 C66 122.9(5) . . ?
C68 C67 H67 118.5 . . ?
C66 C67 H67 118.5 . . ?
C67 C68 C69 116.6(5) . . ?
C67 C68 C71 123.0(5) . . ?
C69 C68 C71 120.3(5) . . ?
C70 C69 C68 122.3(5) . . ?
C70 C69 H69 118.8 . . ?
C68 C69 H69 118.8 . . ?
C65 C70 C69 119.3(4) . . ?
C65 C70 C15 116.8(4) . . ?
C69 C70 C15 123.9(4) . . ?
C68 C71 C73 107.7(4) . . ?
C68 C71 C74 111.6(5) . . ?
C73 C71 C74 109.1(5) . . ?
C68 C71 C72 111.1(5) . . ?
C73 C71 C72 109.9(5) . . ?
C74 C71 C72 107.4(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N5 C75 C94 126.1(4) . . ?
N5 C75 C76 109.5(4) . . ?
C94 C75 C76 124.3(4) . . ?
C77 C76 C75 106.4(4) . . ?
C77 C76 H76 126.8 . . ?
C75 C76 H76 126.8 . . ?
C76 C77 C78 107.3(4) . . ?
C76 C77 H77 126.3 . . ?
C78 C77 H77 126.3 . . ?
N5 C78 C79 127.1(4) . . ?
N5 C78 C77 108.6(4) . . ?
C79 C78 C77 124.4(5) . . ?
C78 C79 C80 122.5(4) . . ?
C78 C79 C144 117.6(4) . . ?
C80 C79 C144 119.9(4) . . ?
N6 C80 C79 125.9(4) . . ?
N6 C80 C81 108.1(4) . . ?
C79 C80 C81 125.9(5) . . ?
C82 C81 C80 106.9(5) . . ?
C82 C81 H81 126.6 . . ?
C80 C81 H81 126.6 . . ?
C81 C82 C83 109.4(5) . . ?
C81 C82 H82 125.3 . . ?
C83 C82 H82 125.3 . . ?
N6 C83 C84 125.9(5) . . ?
N6 C83 C82 106.6(4) . . ?
C84 C83 C82 127.3(5) . . ?
C85 C84 C83 124.4(5) . . ?
C85 C84 C117 117.6(4) . . ?
C83 C84 C117 118.0(5) . . ?
N7 C85 C84 127.0(5) . . ?
N7 C85 C86 108.5(5) . . ?
C84 C85 C86 123.8(5) . . ?
C87 C86 C85 108.2(5) . . ?
C87 C86 H86 125.9 . . ?
C85 C86 H86 125.9 . . ?
C86 C87 C88 108.0(5) . . ?
C86 C87 H87 126.0 . . ?
C88 C87 H87 126.0 . . ?
N7 C88 C89 123.8(5) . . ?
N7 C88 C87 108.4(5) . . ?
C89 C88 C87 127.8(5) . . ?
C90 C89 C88 124.6(5) . . ?
C90 C89 C122 117.0(5) . . ?
C88 C89 C122 118.4(5) . . ?
N8 C90 C89 126.1(5) . . ?
N8 C90 C91 108.1(4) . . ?
C89 C90 C91 125.8(5) . . ?
C92 C91 C90 107.0(5) . . ?
C92 C91 H91 126.5 . . ?
C90 C91 H91 126.5 . . ?
C91 C92 C93 108.0(5) . . ?
C91 C92 H92 126.0 . . ?
C93 C92 H92 126.0 . . ?
N8 C93 C94 125.3(5) . . ?
N8 C93 C92 108.5(4) . . ?
C94 C93 C92 126.1(5) . . ?
C75 C94 C93 125.7(4) . . ?
C75 C94 C95 118.5(4) . . ?
C93 C94 C95 115.7(4) . . ?
C96 C95 C100 119.2(4) . . ?
C96 C95 C94 124.2(4) . . ?
C100 C95 C94 116.6(4) . . ?
C95 C96 C97 122.8(5) . . ?
C95 C96 H96 118.6 . . ?
C97 C96 H96 118.6 . . ?
C98 C97 C96 117.2(5) . . ?
C98 C97 C101 123.2(5) . . ?
C96 C97 C101 119.6(5) . . ?
C97 C98 C99 121.7(5) . . ?
C97 C98 H98 119.2 . . ?
C99 C98 H98 119.2 . . ?
C98 C99 C100 120.4(5) . . ?
C98 C99 H99 119.8 . . ?
C100 C99 H99 119.8 . . ?
O5 C100 C99 123.2(5) . . ?
O5 C100 C95 118.1(4) . . ?
C99 C100 C95 118.7(5) . . ?
C97 C101 C104 109.4(5) . . ?
C97 C101 C103 111.5(5) . . ?
C104 C101 C103 109.4(5) . . ?
C97 C101 C102 109.2(5) . . ?
C104 C101 C102 109.2(5) . . ?
C103 C101 C102 108.0(5) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
O5 C105 C106 107.2(5) . . ?
O5 C105 H10J 110.3 . . ?
C106 C105 H10J 110.3 . . ?
O5 C105 H10K 110.3 . . ?
C106 C105 H10K 110.3 . . ?
H10J C105 H10K 108.5 . . ?
C105 C106 C107 113.3(5) . . ?
C105 C106 H10L 108.9 . . ?
C107 C106 H10L 108.9 . . ?
C105 C106 H10M 108.9 . . ?
C107 C106 H10M 108.9 . . ?
H10L C106 H10M 107.7 . . ?
C108 C107 C106 112.1(5) . . ?
C108 C107 H10N 109.2 . . ?
C106 C107 H10N 109.2 . . ?
C108 C107 H10O 109.2 . . ?
C106 C107 H10O 109.2 . . ?
H10N C107 H10O 107.9 . . ?
C109 C108 C107 113.2(5) . . ?
C109 C108 H10P 108.9 . . ?
C107 C108 H10P 108.9 . . ?
C109 C108 H10Q 108.9 . . ?
C107 C108 H10Q 108.9 . . ?
H10P C108 H10Q 107.8 . . ?
C108 C109 C110 112.2(5) . . ?
C108 C109 H10R 109.2 . . ?
C110 C109 H10R 109.2 . . ?
C108 C109 H10S 109.2 . . ?
C110 C109 H10S 109.2 . . ?
H10R C109 H10S 107.9 . . ?
C111 C110 C109 115.9(5) . . ?
C111 C110 H11A 108.3 . . ?
C109 C110 H11A 108.3 . . ?
C111 C110 H11B 108.3 . . ?
C109 C110 H11B 108.3 . . ?
H11A C110 H11B 107.4 . . ?
O6 C111 C110 109.1(5) . . ?
O6 C111 H11C 109.9 . . ?
C110 C111 H11C 109.9 . . ?
O6 C111 H11D 109.9 . . ?
C110 C111 H11D 109.9 . . ?
H11C C111 H11D 108.3 . . ?
O6 C112 C117 119.7(5) . . ?
O6 C112 C113 119.9(5) . . ?
C117 C112 C113 120.4(5) . . ?
C114 C113 C112 119.8(5) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C113 C114 C115 121.3(5) . . ?
C113 C114 H114 119.3 . . ?
C115 C114 H114 119.3 . . ?
C114 C115 C116 117.8(5) . . ?
C114 C115 C118 120.3(5) . . ?
C116 C115 C118 121.9(5) . . ?
C117 C116 C115 122.4(5) . . ?
C117 C116 H116 118.8 . . ?
C115 C116 H116 118.8 . . ?
C116 C117 C112 118.2(5) . . ?
C116 C117 C84 123.8(5) . . ?
C112 C117 C84 117.9(5) . . ?
C120 C118 C119 109.0(5) . . ?
C120 C118 C115 108.6(5) . . ?
C119 C118 C115 109.7(5) . . ?
C120 C118 C121 109.0(5) . . ?
C119 C118 C121 107.3(5) . . ?
C115 C118 C121 113.1(5) . . ?
C118 C119 H11E 109.5 . . ?
C118 C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C118 C119 H11G 109.5 . . ?
H11E C119 H11G 109.5 . . ?
H11F C119 H11G 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C118 C121 H12D 109.5 . . ?
C118 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C118 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C123 C122 C127 117.7(6) . . ?
C123 C122 C89 122.6(5) . . ?
C127 C122 C89 119.4(5) . . ?
C122 C123 C124 123.0(5) . . ?
C122 C123 H123 118.5 . . ?
C124 C123 H123 118.5 . . ?
C125 C124 C123 116.5(6) . . ?
C125 C124 C128 119.8(6) . . ?
C123 C124 C128 123.6(6) . . ?
C126 C125 C124 120.9(7) . . ?
C126 C125 H125 119.6 . . ?
C124 C125 H125 119.6 . . ?
C125 C126 C127 122.1(7) . . ?
C125 C126 H126 118.9 . . ?
C127 C126 H126 118.9 . . ?
O7 C127 C126 108.7(8) . . ?
O7 C127 C122 128.4(7) . . ?
C126 C127 C122 119.6(6) . . ?
C126 C127 O7' 134.6(8) . . ?
C122 C127 O7' 100.1(7) . . ?
C130 C128 C129 115.6(9) . . ?
C130 C128 C124 108.9(6) . . ?
C129 C128 C124 113.2(5) . . ?
C130 C128 C131 114.1(9) . . ?
C129 C128 C131 104.7(7) . . ?
C124 C128 C131 99.3(7) . . ?
C128 C129 H12G 109.5 . . ?
C128 C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C128 C129 H12I 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C131 H13D 109.5 . . ?
C128 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
O7' C132 C133 130.8(14) . . ?
O7 C132 C133 107.5(6) . . ?
O7 C132 H13G 110.2 . . ?
C133 C132 H13G 110.2 . . ?
O7 C132 H13H 110.2 . . ?
C133 C132 H13H 110.2 . . ?
H13G C132 H13H 108.5 . . ?
C134 C133 C132 108.7(6) . . ?
C134 C133 H13I 109.9 . . ?
C132 C133 H13I 109.9 . . ?
C134 C133 H13J 109.9 . . ?
C132 C133 H13J 109.9 . . ?
H13I C133 H13J 108.3 . . ?
C135 C134 C133 110.7(5) . . ?
C135 C134 H13K 109.5 . . ?
C133 C134 H13K 109.5 . . ?
C135 C134 H13L 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13K C134 H13L 108.1 . . ?
C134 C135 C136 113.0(5) . . ?
C134 C135 H13M 109.0 . . ?
C136 C135 H13M 109.0 . . ?
C134 C135 H13N 109.0 . . ?
C136 C135 H13N 109.0 . . ?
H13M C135 H13N 107.8 . . ?
C135 C136 C137 111.8(5) . . ?
C135 C136 H13O 109.3 . . ?
C137 C136 H13O 109.3 . . ?
C135 C136 H13P 109.3 . . ?
C137 C136 H13P 109.3 . . ?
H13O C136 H13P 107.9 . . ?
C138 C137 C136 114.5(5) . . ?
C138 C137 H13Q 108.6 . . ?
C136 C137 H13Q 108.6 . . ?
C138 C137 H13R 108.6 . . ?
C136 C137 H13R 108.6 . . ?
H13Q C137 H13R 107.6 . . ?
O8 C138 C137 105.3(4) . . ?
O8 C138 H13S 110.7 . . ?
C137 C138 H13S 110.7 . . ?
O8 C138 H13T 110.7 . . ?
C137 C138 H13T 110.7 . . ?
H13S C138 H13T 108.8 . . ?
O8 C139 C144 115.7(4) . . ?
O8 C139 C140 124.7(5) . . ?
C144 C139 C140 119.6(5) . . ?
C141 C140 C139 119.6(5) . . ?
C141 C140 H140 120.2 . . ?
C139 C140 H140 120.2 . . ?
C142 C141 C140 122.6(5) . . ?
C142 C141 H141 118.7 . . ?
C140 C141 H141 118.7 . . ?
C141 C142 C143 116.7(5) . . ?
C141 C142 C145 122.3(5) . . ?
C143 C142 C145 120.9(5) . . ?
C144 C143 C142 122.9(5) . . ?
C144 C143 H143 118.6 . . ?
C142 C143 H143 118.6 . . ?
C143 C144 C139 118.6(4) . . ?
C143 C144 C79 123.2(5) . . ?
C139 C144 C79 118.2(5) . . ?
C147 C145 C146 115.3(7) . . ?
C147 C145 C148 104.2(7) . . ?
C146 C145 C148 105.0(6) . . ?
C147 C145 C142 111.4(5) . . ?
C146 C145 C142 108.8(5) . . ?
C148 C145 C142 111.9(6) . . ?
C145 C146 H14A 109.5 . . ?
C145 C146 H14B 109.5 . . ?
H14A C146 H14B 109.5 . . ?
C145 C146 H14C 109.5 . . ?
H14A C146 H14C 109.5 . . ?
H14B C146 H14C 109.5 . . ?
C145 C147 H14D 109.5 . . ?
C145 C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
C145 C147 H14F 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C145 C148 H14G 109.5 . . ?
C145 C148 H14H 109.5 . . ?
H14G C148 H14H 109.5 . . ?
C145 C148 H14I 109.5 . . ?
H14G C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?
Cl2 C149 Cl3 111.7(4) . . ?
Cl2 C149 Cl1 108.9(4) . . ?
Cl3 C149 Cl1 109.0(4) . . ?
Cl2 C149 H149 109.1 . . ?
Cl3 C149 H149 109.1 . . ?
Cl1 C149 H149 109.1 . . ?
Cl5 C150 Cl4 111.5(5) . . ?
Cl5 C150 Cl6 111.1(4) . . ?
Cl4 C150 Cl6 110.1(4) . . ?
Cl5 C150 H150 108.0 . . ?
Cl4 C150 H150 108.0 . . ?
Cl6 C150 H150 108.0 . . ?
Cl9 C151 Cl7 111.0(5) . . ?
Cl9 C151 Cl8 113.0(4) . . ?
Cl7 C151 Cl8 110.8(4) . . ?
Cl9 C151 H151 107.3 . . ?
Cl7 C151 H151 107.3 . . ?
Cl8 C151 H151 107.3 . . ?
Cl12 C152 Cl10 111.2(6) . . ?
Cl12 C152 Cl11 108.7(4) . . ?
Cl10 C152 Cl11 109.6(5) . . ?
Cl12 C152 H152 109.1 . . ?
Cl10 C152 H152 109.1 . . ?
Cl11 C152 H152 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C20 -170.4(5) . . . . ?
C4 N1 C1 C2 -1.8(6) . . . . ?
N1 C1 C2 C3 -0.8(6) . . . . ?
C20 C1 C2 C3 168.2(5) . . . . ?
C1 C2 C3 C4 2.9(6) . . . . ?
C1 N1 C4 C5 -176.1(5) . . . . ?
C1 N1 C4 C3 3.5(6) . . . . ?
C2 C3 C4 N1 -4.1(6) . . . . ?
C2 C3 C4 C5 175.6(5) . . . . ?
N1 C4 C5 C6 7.0(8) . . . . ?
C3 C4 C5 C6 -172.6(5) . . . . ?
N1 C4 C5 C48 -169.0(5) . . . . ?
C3 C4 C5 C48 11.4(8) . . . . ?
C9 N2 C6 C5 179.3(5) . . . . ?
C9 N2 C6 C7 1.2(6) . . . . ?
C4 C5 C6 N2 -12.2(8) . . . . ?
C48 C5 C6 N2 163.8(5) . . . . ?
C4 C5 C6 C7 165.6(5) . . . . ?
C48 C5 C6 C7 -18.4(8) . . . . ?
N2 C6 C7 C8 1.1(6) . . . . ?
C5 C6 C7 C8 -177.0(5) . . . . ?
C6 C7 C8 C9 -2.7(6) . . . . ?
C6 N2 C9 C10 172.7(5) . . . . ?
C6 N2 C9 C8 -2.9(6) . . . . ?
C7 C8 C9 N2 3.6(6) . . . . ?
C7 C8 C9 C10 -172.2(5) . . . . ?
N2 C9 C10 C11 -6.0(8) . . . . ?
C8 C9 C10 C11 169.0(5) . . . . ?
N2 C9 C10 C43 173.8(5) . . . . ?
C8 C9 C10 C43 -11.3(8) . . . . ?
C14 N3 C11 C12 0.8(6) . . . . ?
C14 N3 C11 C10 -173.7(5) . . . . ?
C9 C10 C11 N3 6.8(8) . . . . ?
C43 C10 C11 N3 -173.0(5) . . . . ?
C9 C10 C11 C12 -167.0(5) . . . . ?
C43 C10 C11 C12 13.3(8) . . . . ?
N3 C11 C12 C13 -1.4(6) . . . . ?
C10 C11 C12 C13 173.1(5) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C11 N3 C14 C15 -176.4(5) . . . . ?
C11 N3 C14 C13 0.2(5) . . . . ?
C12 C13 C14 N3 -1.1(6) . . . . ?
C12 C13 C14 C15 175.5(5) . . . . ?
N3 C14 C15 C16 7.2(8) . . . . ?
C13 C14 C15 C16 -168.8(5) . . . . ?
N3 C14 C15 C70 -169.7(5) . . . . ?
C13 C14 C15 C70 14.3(8) . . . . ?
C19 N4 C16 C15 175.5(5) . . . . ?
C19 N4 C16 C17 -1.6(5) . . . . ?
C14 C15 C16 N4 -6.3(8) . . . . ?
C70 C15 C16 N4 170.7(4) . . . . ?
C14 C15 C16 C17 170.4(5) . . . . ?
C70 C15 C16 C17 -12.6(7) . . . . ?
N4 C16 C17 C18 4.5(6) . . . . ?
C15 C16 C17 C18 -172.6(5) . . . . ?
C16 C17 C18 C19 -5.2(6) . . . . ?
C16 N4 C19 C20 175.0(5) . . . . ?
C16 N4 C19 C18 -1.5(5) . . . . ?
C17 C18 C19 N4 4.4(6) . . . . ?
C17 C18 C19 C20 -172.2(5) . . . . ?
N1 C1 C20 C19 11.0(9) . . . . ?
C2 C1 C20 C19 -156.1(5) . . . . ?
N1 C1 C20 C21 -163.4(5) . . . . ?
C2 C1 C20 C21 29.5(8) . . . . ?
N4 C19 C20 C1 -10.5(8) . . . . ?
C18 C19 C20 C1 165.5(5) . . . . ?
N4 C19 C20 C21 163.7(5) . . . . ?
C18 C19 C20 C21 -20.3(8) . . . . ?
C1 C20 C21 C22 -113.3(6) . . . . ?
C19 C20 C21 C22 72.0(7) . . . . ?
C1 C20 C21 C26 69.8(6) . . . . ?
C19 C20 C21 C26 -104.9(6) . . . . ?
C26 C21 C22 C23 1.2(8) . . . . ?
C20 C21 C22 C23 -175.6(5) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C21 C22 C23 C27 178.8(5) . . . . ?
C22 C23 C24 C25 0.6(9) . . . . ?
C27 C23 C24 C25 -179.2(6) . . . . ?
C23 C24 C25 C26 -0.5(9) . . . . ?
C24 C25 C26 O1 -179.9(5) . . . . ?
C24 C25 C26 C21 0.7(9) . . . . ?
C31 O1 C26 C25 -9.0(9) . . . . ?
C31 O1 C26 C21 170.4(6) . . . . ?
C22 C21 C26 C25 -1.0(8) . . . . ?
C20 C21 C26 C25 176.0(5) . . . . ?
C22 C21 C26 O1 179.5(5) . . . . ?
C20 C21 C26 O1 -3.5(7) . . . . ?
C24 C23 C27 C28 -178.7(6) . . . . ?
C22 C23 C27 C28 1.5(9) . . . . ?
C24 C23 C27 C29 57.0(10) . . . . ?
C22 C23 C27 C29 -122.8(9) . . . . ?
C24 C23 C27 C30 -58.2(8) . . . . ?
C22 C23 C27 C30 122.0(8) . . . . ?
C26 O1 C31 C32 169.0(5) . . . . ?
O1 C31 C32 C33 64.9(7) . . . . ?
C31 C32 C33 C34 -172.4(6) . . . . ?
C32 C33 C34 C35 -175.0(6) . . . . ?
C33 C34 C35 C36 178.1(6) . . . . ?
C34 C35 C36 C37 -167.6(6) . . . . ?
C38 O2 C37 C36 -114.2(6) . . . . ?
C35 C36 C37 O2 -50.6(8) . . . . ?
C37 O2 C38 C43 119.3(5) . . . . ?
C37 O2 C38 C39 -62.5(7) . . . . ?
O2 C38 C39 C40 179.6(5) . . . . ?
C43 C38 C39 C40 -2.3(8) . . . . ?
C38 C39 C40 C41 0.1(9) . . . . ?
C39 C40 C41 C42 1.6(8) . . . . ?
C39 C40 C41 C44 -179.6(5) . . . . ?
C40 C41 C42 C43 -1.3(8) . . . . ?
C44 C41 C42 C43 -180.0(5) . . . . ?
O2 C38 C43 C42 -179.2(4) . . . . ?
C39 C38 C43 C42 2.6(7) . . . . ?
O2 C38 C43 C10 -2.4(7) . . . . ?
C39 C38 C43 C10 179.3(5) . . . . ?
C41 C42 C43 C38 -0.8(7) . . . . ?
C41 C42 C43 C10 -177.4(5) . . . . ?
C9 C10 C43 C38 -97.1(6) . . . . ?
C11 C10 C43 C38 82.6(6) . . . . ?
C9 C10 C43 C42 79.5(7) . . . . ?
C11 C10 C43 C42 -100.8(6) . . . . ?
C42 C41 C44 C45 -141.0(6) . . . . ?
C40 C41 C44 C45 40.3(7) . . . . ?
C42 C41 C44 C47 -21.7(8) . . . . ?
C40 C41 C44 C47 159.6(6) . . . . ?
C42 C41 C44 C46 95.6(7) . . . . ?
C40 C41 C44 C46 -83.1(7) . . . . ?
C4 C5 C48 C49 -59.9(7) . . . . ?
C6 C5 C48 C49 123.8(6) . . . . ?
C4 C5 C48 C53 114.9(5) . . . . ?
C6 C5 C48 C53 -61.3(7) . . . . ?
C53 C48 C49 C50 -1.8(8) . . . . ?
C5 C48 C49 C50 173.0(5) . . . . ?
C48 C49 C50 C51 2.5(9) . . . . ?
C48 C49 C50 C54 -176.7(5) . . . . ?
C49 C50 C51 C52 -2.6(9) . . . . ?
C54 C50 C51 C52 176.6(5) . . . . ?
C50 C51 C52 C53 2.1(9) . . . . ?
C58 O3 C53 C52 -4.2(9) . . . . ?
C58 O3 C53 C48 178.7(5) . . . . ?
C51 C52 C53 O3 -178.3(5) . . . . ?
C51 C52 C53 C48 -1.3(9) . . . . ?
C49 C48 C53 O3 178.5(5) . . . . ?
C5 C48 C53 O3 3.4(7) . . . . ?
C49 C48 C53 C52 1.2(8) . . . . ?
C5 C48 C53 C52 -173.9(5) . . . . ?
C51 C50 C54 C56 57.5(7) . . . . ?
C49 C50 C54 C56 -123.4(6) . . . . ?
C51 C50 C54 C57 177.9(6) . . . . ?
C49 C50 C54 C57 -3.0(8) . . . . ?
C51 C50 C54 C55 -63.6(7) . . . . ?
C49 C50 C54 C55 115.6(6) . . . . ?
C53 O3 C58 C59 -169.1(5) . . . . ?
O3 C58 C59 C60 -62.6(6) . . . . ?
C58 C59 C60 C61 174.8(5) . . . . ?
C59 C60 C61 C62 177.2(5) . . . . ?
C60 C61 C62 C63 -179.2(5) . . . . ?
C61 C62 C63 C64 -177.4(5) . . . . ?
C65 O4 C64 C63 143.3(5) . . . . ?
C62 C63 C64 O4 61.1(6) . . . . ?
C64 O4 C65 C66 27.0(8) . . . . ?
C64 O4 C65 C70 -157.4(5) . . . . ?
O4 C65 C66 C67 177.3(5) . . . . ?
C70 C65 C66 C67 1.9(8) . . . . ?
C65 C66 C67 C68 0.0(9) . . . . ?
C66 C67 C68 C69 -1.4(8) . . . . ?
C66 C67 C68 C71 -179.6(5) . . . . ?
C67 C68 C69 C70 0.9(8) . . . . ?
C71 C68 C69 C70 179.2(5) . . . . ?
O4 C65 C70 C69 -178.2(5) . . . . ?
C66 C65 C70 C69 -2.4(8) . . . . ?
O4 C65 C70 C15 0.5(7) . . . . ?
C66 C65 C70 C15 176.4(5) . . . . ?
C68 C69 C70 C65 1.0(8) . . . . ?
C68 C69 C70 C15 -177.7(5) . . . . ?
C14 C15 C70 C65 74.7(6) . . . . ?
C16 C15 C70 C65 -102.5(5) . . . . ?
C14 C15 C70 C69 -106.6(6) . . . . ?
C16 C15 C70 C69 76.2(7) . . . . ?
C67 C68 C71 C73 99.7(6) . . . . ?
C69 C68 C71 C73 -78.5(7) . . . . ?
C67 C68 C71 C74 -20.0(8) . . . . ?
C69 C68 C71 C74 161.8(5) . . . . ?
C67 C68 C71 C72 -139.9(5) . . . . ?
C69 C68 C71 C72 41.9(7) . . . . ?
C78 N5 C75 C94 174.5(5) . . . . ?
C78 N5 C75 C76 -1.4(5) . . . . ?
N5 C75 C76 C77 1.6(5) . . . . ?
C94 C75 C76 C77 -174.4(5) . . . . ?
C75 C76 C77 C78 -1.2(5) . . . . ?
C75 N5 C78 C79 180.0(5) . . . . ?
C75 N5 C78 C77 0.6(5) . . . . ?
C76 C77 C78 N5 0.4(5) . . . . ?
C76 C77 C78 C79 -179.0(5) . . . . ?
N5 C78 C79 C80 -13.4(8) . . . . ?
C77 C78 C79 C80 165.9(5) . . . . ?
N5 C78 C79 C144 166.2(5) . . . . ?
C77 C78 C79 C144 -14.6(7) . . . . ?
C83 N6 C80 C79 -173.9(5) . . . . ?
C83 N6 C80 C81 2.2(6) . . . . ?
C78 C79 C80 N6 5.8(8) . . . . ?
C144 C79 C80 N6 -173.8(5) . . . . ?
C78 C79 C80 C81 -169.7(5) . . . . ?
C144 C79 C80 C81 10.8(8) . . . . ?
N6 C80 C81 C82 -2.8(6) . . . . ?
C79 C80 C81 C82 173.3(5) . . . . ?
C80 C81 C82 C83 2.3(6) . . . . ?
C80 N6 C83 C84 -175.8(5) . . . . ?
C80 N6 C83 C82 -0.8(6) . . . . ?
C81 C82 C83 N6 -1.1(6) . . . . ?
C81 C82 C83 C84 173.9(5) . . . . ?
N6 C83 C84 C85 11.8(9) . . . . ?
C82 C83 C84 C85 -162.2(5) . . . . ?
N6 C83 C84 C117 -166.5(5) . . . . ?
C82 C83 C84 C117 19.4(8) . . . . ?
C88 N7 C85 C84 172.2(5) . . . . ?
C88 N7 C85 C86 1.6(6) . . . . ?
C83 C84 C85 N7 -8.9(9) . . . . ?
C117 C84 C85 N7 169.5(5) . . . . ?
C83 C84 C85 C86 160.4(5) . . . . ?
C117 C84 C85 C86 -21.2(8) . . . . ?
N7 C85 C86 C87 -0.3(6) . . . . ?
C84 C85 C86 C87 -171.3(5) . . . . ?
C85 C86 C87 C88 -1.1(6) . . . . ?
C85 N7 C88 C89 175.0(5) . . . . ?
C85 N7 C88 C87 -2.2(6) . . . . ?
C86 C87 C88 N7 2.1(6) . . . . ?
C86 C87 C88 C89 -175.0(5) . . . . ?
N7 C88 C89 C90 -6.2(8) . . . . ?
C87 C88 C89 C90 170.5(5) . . . . ?
N7 C88 C89 C122 171.2(5) . . . . ?
C87 C88 C89 C122 -12.0(8) . . . . ?
C93 N8 C90 C89 -177.1(5) . . . . ?
C93 N8 C90 C91 -0.1(6) . . . . ?
C88 C89 C90 N8 8.6(9) . . . . ?
C122 C89 C90 N8 -168.9(5) . . . . ?
C88 C89 C90 C91 -167.8(5) . . . . ?
C122 C89 C90 C91 14.7(8) . . . . ?
N8 C90 C91 C92 -0.7(6) . . . . ?
C89 C90 C91 C92 176.3(5) . . . . ?
C90 C91 C92 C93 1.2(6) . . . . ?
C90 N8 C93 C94 -178.2(5) . . . . ?
C90 N8 C93 C92 0.9(6) . . . . ?
C91 C92 C93 N8 -1.3(6) . . . . ?
C91 C92 C93 C94 177.8(5) . . . . ?
N5 C75 C94 C93 -5.4(9) . . . . ?
C76 C75 C94 C93 169.9(5) . . . . ?
N5 C75 C94 C95 177.4(4) . . . . ?
C76 C75 C94 C95 -7.2(7) . . . . ?
N8 C93 C94 C75 9.2(9) . . . . ?
C92 C93 C94 C75 -169.8(5) . . . . ?
N8 C93 C94 C95 -173.6(5) . . . . ?
C92 C93 C94 C95 7.5(8) . . . . ?
C75 C94 C95 C96 84.2(7) . . . . ?
C93 C94 C95 C96 -93.3(6) . . . . ?
C75 C94 C95 C100 -98.5(6) . . . . ?
C93 C94 C95 C100 84.1(6) . . . . ?
C100 C95 C96 C97 -2.9(8) . . . . ?
C94 C95 C96 C97 174.4(5) . . . . ?
C95 C96 C97 C98 3.1(8) . . . . ?
C95 C96 C97 C101 -178.5(5) . . . . ?
C96 C97 C98 C99 -2.3(9) . . . . ?
C101 C97 C98 C99 179.4(6) . . . . ?
C97 C98 C99 C100 1.4(10) . . . . ?
C105 O5 C100 C99 65.0(7) . . . . ?
C105 O5 C100 C95 -118.0(5) . . . . ?
C98 C99 C100 O5 175.9(6) . . . . ?
C98 C99 C100 C95 -1.1(9) . . . . ?
C96 C95 C100 O5 -175.4(5) . . . . ?
C94 C95 C100 O5 7.1(7) . . . . ?
C96 C95 C100 C99 1.8(8) . . . . ?
C94 C95 C100 C99 -175.7(5) . . . . ?
C98 C97 C101 C104 115.6(6) . . . . ?
C96 C97 C101 C104 -62.7(7) . . . . ?
C98 C97 C101 C103 -5.7(8) . . . . ?
C96 C97 C101 C103 176.1(5) . . . . ?
C98 C97 C101 C102 -124.9(6) . . . . ?
C96 C97 C101 C102 56.8(7) . . . . ?
C100 O5 C105 C106 172.0(5) . . . . ?
O5 C105 C106 C107 -60.6(7) . . . . ?
C105 C106 C107 C108 178.7(5) . . . . ?
C106 C107 C108 C109 -175.5(5) . . . . ?
C107 C108 C109 C110 178.0(5) . . . . ?
C108 C109 C110 C111 -173.1(5) . . . . ?
C112 O6 C111 C110 173.5(5) . . . . ?
C109 C110 C111 O6 -67.9(7) . . . . ?
C111 O6 C112 C117 -96.7(6) . . . . ?
C111 O6 C112 C113 82.7(6) . . . . ?
O6 C112 C113 C114 -178.4(5) . . . . ?
C117 C112 C113 C114 1.0(8) . . . . ?
C112 C113 C114 C115 -2.2(8) . . . . ?
C113 C114 C115 C116 1.1(8) . . . . ?
C113 C114 C115 C118 178.9(5) . . . . ?
C114 C115 C116 C117 1.4(8) . . . . ?
C118 C115 C116 C117 -176.4(5) . . . . ?
C115 C116 C117 C112 -2.6(8) . . . . ?
C115 C116 C117 C84 176.4(5) . . . . ?
O6 C112 C117 C116 -179.2(5) . . . . ?
C113 C112 C117 C116 1.3(8) . . . . ?
O6 C112 C117 C84 1.8(8) . . . . ?
C113 C112 C117 C84 -177.7(5) . . . . ?
C85 C84 C117 C116 116.7(6) . . . . ?
C83 C84 C117 C116 -64.8(7) . . . . ?
C85 C84 C117 C112 -64.3(7) . . . . ?
C83 C84 C117 C112 114.2(6) . . . . ?
C114 C115 C118 C120 -57.1(7) . . . . ?
C116 C115 C118 C120 120.6(6) . . . . ?
C114 C115 C118 C119 61.9(7) . . . . ?
C116 C115 C118 C119 -120.3(6) . . . . ?
C114 C115 C118 C121 -178.3(5) . . . . ?
C116 C115 C118 C121 -0.5(8) . . . . ?
C90 C89 C122 C123 -111.4(6) . . . . ?
C88 C89 C122 C123 70.9(7) . . . . ?
C90 C89 C122 C127 62.8(8) . . . . ?
C88 C89 C122 C127 -114.9(7) . . . . ?
C127 C122 C123 C124 2.7(8) . . . . ?
C89 C122 C123 C124 176.9(5) . . . . ?
C122 C123 C124 C125 0.1(7) . . . . ?
C122 C123 C124 C128 -176.2(5) . . . . ?
C123 C124 C125 C126 -1.2(10) . . . . ?
C128 C124 C125 C126 175.2(8) . . . . ?
C124 C125 C126 C127 -0.6(15) . . . . ?
C132 O7 C127 C126 -118.2(10) . . . . ?
C132 O7 C127 C122 82.8(11) . . . . ?
C125 C126 C127 O7 -157.7(9) . . . . ?
C125 C126 C127 C122 3.5(16) . . . . ?
C125 C126 C127 O7' 151.0(11) . . . . ?
C123 C122 C127 O7 152.7(8) . . . . ?
C89 C122 C127 O7 -21.7(12) . . . . ?
C123 C122 C127 C126 -4.4(11) . . . . ?
C89 C122 C127 C126 -178.8(8) . . . . ?
C123 C122 C127 O7' -161.5(6) . . . . ?
C89 C122 C127 O7' 24.0(9) . . . . ?
C132 O7' C127 C126 48(2) . . . . ?
C132 O7' C127 C122 -159.9(15) . . . . ?
C125 C124 C128 C130 60.6(11) . . . . ?
C123 C124 C128 C130 -123.2(9) . . . . ?
C125 C124 C128 C129 -169.4(6) . . . . ?
C123 C124 C128 C129 6.8(9) . . . . ?
C125 C124 C128 C131 -58.9(7) . . . . ?
C123 C124 C128 C131 117.3(7) . . . . ?
C127 O7' C132 C133 113.8(16) . . . . ?
C127 O7 C132 C133 -150.6(8) . . . . ?
O7' C132 C133 C134 79.6(17) . . . . ?
O7 C132 C133 C134 149.9(8) . . . . ?
C132 C133 C134 C135 179.8(7) . . . . ?
C133 C134 C135 C136 179.4(6) . . . . ?
C134 C135 C136 C137 177.6(5) . . . . ?
C135 C136 C137 C138 163.6(5) . . . . ?
C139 O8 C138 C137 178.3(4) . . . . ?
C136 C137 C138 O8 -60.3(6) . . . . ?
C138 O8 C139 C144 -159.9(4) . . . . ?
C138 O8 C139 C140 19.8(7) . . . . ?
O8 C139 C140 C141 -179.8(5) . . . . ?
C144 C139 C140 C141 -0.2(7) . . . . ?
C139 C140 C141 C142 0.8(8) . . . . ?
C140 C141 C142 C143 -1.6(7) . . . . ?
C140 C141 C142 C145 174.9(5) . . . . ?
C141 C142 C143 C144 1.8(7) . . . . ?
C145 C142 C143 C144 -174.7(4) . . . . ?
C142 C143 C144 C139 -1.3(7) . . . . ?
C142 C143 C144 C79 177.5(4) . . . . ?
O8 C139 C144 C143 -179.9(4) . . . . ?
C140 C139 C144 C143 0.4(7) . . . . ?
O8 C139 C144 C79 1.2(6) . . . . ?
C140 C139 C144 C79 -178.5(4) . . . . ?
C78 C79 C144 C143 121.2(5) . . . . ?
C80 C79 C144 C143 -59.2(7) . . . . ?
C78 C79 C144 C139 -60.0(6) . . . . ?
C80 C79 C144 C139 119.6(5) . . . . ?
C141 C142 C145 C147 132.4(7) . . . . ?
C143 C142 C145 C147 -51.3(8) . . . . ?
C141 C142 C145 C146 -99.4(7) . . . . ?
C143 C142 C145 C146 76.9(7) . . . . ?
C141 C142 C145 C148 16.1(7) . . . . ?
C143 C142 C145 C148 -167.5(6) . . . . ?

_refine_diff_density_max         1.409
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.110


# start Validation Reply Form
_vrf_PLAT084_DL7TtPP             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Despite multiple attempts at crystallisation and careful crystal 
selection this problem could not be overcome, it is likely a result of the 
disordered solvent present in the porous structure and the small crystal size.
;
_vrf_PLAT220_DL7TtPP             
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.4 Ratio 
RESPONSE: This is due to disorder of a few carbon atoms.
;
_vrf_PLAT990_DL7TtPP             
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: This is due to PLANTON SQUEEZE use.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_DL4TtPP
_database_code_depnum_ccdc_archive 'CCDC 1868774'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_audit_creation_date             2018-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        DL4TtPP
_chemical_formula_moiety         'C68 H74 N4 O4, C6 H5 N O2'
_chemical_formula_sum            'C74 H79 N5 O6'
_chemical_formula_weight         1134.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0320(14)
_cell_length_b                   16.4690(18)
_cell_length_c                   16.5250(18)
_cell_angle_alpha                114.288(13)
_cell_angle_beta                 91.261(2)
_cell_angle_gamma                94.928(15)
_cell_volume                     3461.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4282
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      72.30
_cell_measurement_theta_min      27.60
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_correction_T_min  0.8899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38669
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.750
_diffrn_reflns_theta_max         72.959
_diffrn_reflns_theta_min         2.940
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Rigaku Saturn944 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10289
_reflns_number_total             12857
_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 0.500 0.000 444 142 ' '
_platon_squeeze_details          
;
;

_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0118(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         12857
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1401P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2047
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H) groups
2. Others
 Fixed Sof: H1(0.5) H2(0.5) H3(0.5) H4(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C55(H55A,
 H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), N4(H4), C2(H2A), C3(H3A), C7(H7), C8(H8), C12(H12), C13(H13),
 C17(H17), C18(H18), C23(H23), C25(H25), C26(H26), C37(H37), C39(H39), C40(H40),
  C47(H47), C49(H49), C50(H50), C61(H61), C63(H63), C64(H64), C70(H70),
 C71(H71), C72(H72), C73(H73), C74(H74)
3.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.85472(8) 0.00674(8) 0.31891(7) 0.0263(3) Uani 1 1 d . . . . .
O2 O 0.85071(9) 0.09734(9) 0.71806(8) 0.0330(3) Uani 1 1 d . . . . .
O3 O 0.90854(9) 0.55792(9) 0.62122(8) 0.0297(3) Uani 1 1 d . . . . .
O4 O 1.29186(8) 0.39385(8) 0.59037(8) 0.0287(3) Uani 1 1 d . . . . .
O5 O 0.61646(17) 0.76703(16) 0.11038(15) 0.0803(6) Uani 1 1 d . . . . .
O6 O 0.4961(2) 0.82403(18) 0.08081(14) 0.1001(9) Uani 1 1 d . . . . .
N1 N 1.02323(9) 0.21030(9) 0.44812(9) 0.0237(3) Uani 1 1 d . . . . .
H1 H 0.9973 0.2360 0.4994 0.035 Uiso 0.5 1 calc R . P . .
N2 N 0.86362(10) 0.29534(10) 0.50251(9) 0.0258(3) Uani 1 1 d . . . . .
H2 H 0.920(3) 0.283(3) 0.533(3) 0.039 Uiso 0.5 1 d R . P . .
N3 N 0.90497(10) 0.31328(10) 0.67550(10) 0.0267(3) Uani 1 1 d . . . . .
H3 H 0.9306 0.2888 0.6239 0.040 Uiso 0.5 1 calc R . P . .
N4 N 1.07198(10) 0.24077(9) 0.62365(9) 0.0237(3) Uani 1 1 d . . . . .
H4 H 1.0227 0.2525 0.5979 0.036 Uiso 0.5 1 calc R . P . .
N5 N 0.53693(19) 0.79025(15) 0.12355(14) 0.0597(6) Uani 1 1 d . . . . .
C1 C 1.11784(11) 0.19900(11) 0.43700(11) 0.0229(3) Uani 1 1 d . . . . .
C2 C 1.13098(11) 0.15499(11) 0.34274(10) 0.0237(3) Uani 1 1 d . . . . .
H2A H 1.1902 0.1417 0.3159 0.028 Uiso 1 1 calc R . . . .
C3 C 1.04259(12) 0.13621(11) 0.29983(10) 0.0245(3) Uani 1 1 d . . . . .
H3A H 1.0279 0.1036 0.2377 0.029 Uiso 1 1 calc R . . . .
C4 C 0.97554(11) 0.17507(11) 0.36643(10) 0.0232(3) Uani 1 1 d . . . . .
C5 C 0.88050(11) 0.18809(11) 0.35018(10) 0.0230(3) Uani 1 1 d . . . . .
C6 C 0.83371(11) 0.25606(11) 0.41403(11) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.75474(12) 0.30085(12) 0.40062(11) 0.0258(4) Uani 1 1 d . . . . .
H7 H 0.7182 0.2856 0.3464 0.031 Uiso 1 1 calc R . . . .
C8 C 0.74250(12) 0.36906(12) 0.48033(11) 0.0256(3) Uani 1 1 d . . . . .
H8 H 0.6985 0.4126 0.4913 0.031 Uiso 1 1 calc R . . . .
C9 C 0.80890(12) 0.36301(11) 0.54515(11) 0.0242(3) Uani 1 1 d . . . . .
C10 C 0.80719(12) 0.40957(12) 0.63797(11) 0.0256(4) Uani 1 1 d . . . . .
C11 C 0.84421(12) 0.37846(12) 0.69823(11) 0.0264(4) Uani 1 1 d . . . . .
C12 C 0.81963(13) 0.40054(13) 0.78837(11) 0.0324(4) Uani 1 1 d . . . . .
H12 H 0.7813 0.4461 0.8222 0.039 Uiso 1 1 calc R . . . .
C13 C 0.86139(13) 0.34415(13) 0.81623(12) 0.0322(4) Uani 1 1 d . . . . .
H13 H 0.8537 0.3398 0.8713 0.039 Uiso 1 1 calc R . . . .
C14 C 0.91932(12) 0.29249(12) 0.74651(11) 0.0265(4) Uani 1 1 d . . . . .
C15 C 0.99277(12) 0.24222(11) 0.75432(10) 0.0248(3) Uani 1 1 d . . . . .
C16 C 1.07177(12) 0.22906(11) 0.70104(11) 0.0242(3) Uani 1 1 d . . . . .
C17 C 1.16575(12) 0.20991(12) 0.72021(11) 0.0274(4) Uani 1 1 d . . . . .
H17 H 1.1846 0.1958 0.7681 0.033 Uiso 1 1 calc R . . . .
C18 C 1.22232(12) 0.21579(12) 0.65660(11) 0.0265(4) Uani 1 1 d . . . . .
H18 H 1.2893 0.2108 0.6542 0.032 Uiso 1 1 calc R . . . .
C19 C 1.16177(11) 0.23102(11) 0.59325(10) 0.0225(3) Uani 1 1 d . . . . .
C20 C 1.18631(11) 0.22050(11) 0.50811(10) 0.0217(3) Uani 1 1 d . . . . .
C21 C 0.81250(12) 0.03292(12) 0.25766(10) 0.0252(4) Uani 1 1 d . . . . .
C22 C 0.82713(11) 0.12182(11) 0.26728(10) 0.0238(3) Uani 1 1 d . . . . .
C23 C 0.78532(11) 0.14421(12) 0.20242(11) 0.0254(3) Uani 1 1 d . . . . .
H23 H 0.7972 0.2038 0.2074 0.030 Uiso 1 1 calc R . . . .
C24 C 0.72688(11) 0.08176(12) 0.13081(10) 0.0268(4) Uani 1 1 d . . . . .
C25 C 0.71228(12) -0.00597(12) 0.12414(11) 0.0281(4) Uani 1 1 d . . . . .
H25 H 0.6721 -0.0496 0.0763 0.034 Uiso 1 1 calc R . . . .
C26 C 0.75547(12) -0.03051(12) 0.18628(11) 0.0289(4) Uani 1 1 d . . . . .
H26 H 0.7459 -0.0907 0.1798 0.035 Uiso 1 1 calc R . . . .
C27 C 0.67369(12) 0.10776(13) 0.06404(11) 0.0296(4) Uani 1 1 d . . . . .
C28 C 0.68299(14) 0.03849(15) -0.03127(12) 0.0385(5) Uani 1 1 d . . . . .
H28A H 0.7510 0.0343 -0.0430 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.6513 0.0570 -0.0734 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.6527 -0.0201 -0.0382 0.058 Uiso 1 1 calc GR . . . .
C29 C 0.71151(15) 0.20002(15) 0.06997(14) 0.0421(5) Uani 1 1 d . . . . .
H29A H 0.7802 0.2013 0.0604 0.063 Uiso 1 1 calc GR . . . .
H29B H 0.7012 0.2458 0.1290 0.063 Uiso 1 1 calc GR . . . .
H29C H 0.6774 0.2121 0.0244 0.063 Uiso 1 1 calc GR . . . .
C30 C 0.56710(13) 0.10796(15) 0.08442(12) 0.0356(4) Uani 1 1 d . . . . .
H30A H 0.5305 0.1205 0.0404 0.053 Uiso 1 1 calc GR . . . .
H30B H 0.5602 0.1542 0.1441 0.053 Uiso 1 1 calc GR . . . .
H30C H 0.5428 0.0493 0.0817 0.053 Uiso 1 1 calc GR . . . .
C31 C 0.80527(12) 0.02919(12) 0.40015(11) 0.0263(4) Uani 1 1 d . . . . .
H31A H 0.7467 -0.0128 0.3892 0.032 Uiso 1 1 calc R . . . .
H31B H 0.7861 0.0907 0.4207 0.032 Uiso 1 1 calc R . . . .
C32 C 0.87183(12) 0.02306(12) 0.47066(10) 0.0261(4) Uani 1 1 d . . . . .
H32A H 0.9348 0.0565 0.4735 0.031 Uiso 1 1 calc R . . . .
H32B H 0.8820 -0.0404 0.4544 0.031 Uiso 1 1 calc R . . . .
C33 C 0.82955(13) 0.06170(13) 0.56197(11) 0.0299(4) Uani 1 1 d . . . . .
H33A H 0.8217 0.1257 0.5790 0.036 Uiso 1 1 calc R . . . .
H33B H 0.7653 0.0298 0.5582 0.036 Uiso 1 1 calc R . . . .
C34 C 0.89248(13) 0.05314(12) 0.63298(11) 0.0287(4) Uani 1 1 d . . . . .
H34A H 0.8962 -0.0108 0.6196 0.034 Uiso 1 1 calc R . . . .
H34B H 0.9581 0.0816 0.6350 0.034 Uiso 1 1 calc R . . . .
C35 C 0.91195(13) 0.12514(12) 0.79351(11) 0.0285(4) Uani 1 1 d . . . . .
C36 C 0.98203(12) 0.19840(12) 0.81725(11) 0.0267(4) Uani 1 1 d . . . . .
C37 C 1.03808(13) 0.22625(13) 0.89697(11) 0.0297(4) Uani 1 1 d . . . . .
H37 H 1.0863 0.2752 0.9123 0.036 Uiso 1 1 calc R . . . .
C38 C 1.02516(13) 0.18393(13) 0.95491(11) 0.0318(4) Uani 1 1 d . . . . .
C39 C 0.95423(15) 0.11118(13) 0.92922(12) 0.0359(4) Uani 1 1 d . . . . .
H39 H 0.9439 0.0812 0.9671 0.043 Uiso 1 1 calc R . . . .
C40 C 0.89896(15) 0.08185(13) 0.85028(12) 0.0365(4) Uani 1 1 d . . . . .
H40 H 0.8518 0.0320 0.8345 0.044 Uiso 1 1 calc R . . . .
C41 C 1.08324(14) 0.21712(15) 1.04482(12) 0.0377(5) Uani 1 1 d . . . . .
C42 C 1.1321(3) 0.1389(2) 1.04975(17) 0.0881(12) Uani 1 1 d . . . . .
H42A H 1.1667 0.1590 1.1079 0.132 Uiso 1 1 calc GR . . . .
H42B H 1.1772 0.1185 1.0028 0.132 Uiso 1 1 calc GR . . . .
H42C H 1.0833 0.0894 1.0417 0.132 Uiso 1 1 calc GR . . . .
C43 C 1.1563(3) 0.2964(3) 1.0600(2) 0.1053(16) Uani 1 1 d . . . . .
H43A H 1.1242 0.3436 1.0524 0.158 Uiso 1 1 calc GR . . . .
H43B H 1.2056 0.2772 1.0168 0.158 Uiso 1 1 calc GR . . . .
H43C H 1.1862 0.3195 1.1204 0.158 Uiso 1 1 calc GR . . . .
C44 C 1.01570(17) 0.24663(18) 1.11963(14) 0.0520(6) Uani 1 1 d . . . . .
H44A H 0.9850 0.2980 1.1201 0.078 Uiso 1 1 calc GR . . . .
H44B H 1.0519 0.2637 1.1766 0.078 Uiso 1 1 calc GR . . . .
H44C H 0.9665 0.1972 1.1106 0.078 Uiso 1 1 calc GR . . . .
C45 C 0.82255(12) 0.56879(12) 0.66230(11) 0.0260(4) Uani 1 1 d . . . . .
C46 C 0.76742(12) 0.49798(11) 0.67090(10) 0.0252(4) Uani 1 1 d . . . . .
C47 C 0.67749(12) 0.51172(12) 0.70614(11) 0.0277(4) Uani 1 1 d . . . . .
H47 H 0.6414 0.4639 0.7134 0.033 Uiso 1 1 calc R . . . .
C48 C 0.63909(12) 0.59313(12) 0.73094(11) 0.0293(4) Uani 1 1 d . . . . .
C49 C 0.69481(13) 0.66233(13) 0.71992(11) 0.0309(4) Uani 1 1 d . . . . .
H49 H 0.6703 0.7185 0.7357 0.037 Uiso 1 1 calc R . . . .
C50 C 0.78486(13) 0.65060(13) 0.68650(12) 0.0307(4) Uani 1 1 d . . . . .
H50 H 0.8212 0.6987 0.6800 0.037 Uiso 1 1 calc R . . . .
C51 C 0.54059(14) 0.60885(14) 0.77008(12) 0.0354(4) Uani 1 1 d . . . . .
C52 C 0.48804(15) 0.52461(16) 0.77227(15) 0.0434(5) Uani 1 1 d . . . . .
H52A H 0.5270 0.5034 0.8081 0.065 Uiso 1 1 calc GR . . . .
H52B H 0.4771 0.4779 0.7115 0.065 Uiso 1 1 calc GR . . . .
H52C H 0.4263 0.5386 0.7986 0.065 Uiso 1 1 calc GR . . . .
C53 C 0.47669(16) 0.64043(17) 0.71374(15) 0.0469(5) Uani 1 1 d . . . . .
H53A H 0.4157 0.6549 0.7415 0.070 Uiso 1 1 calc GR . . . .
H53B H 0.4644 0.5926 0.6537 0.070 Uiso 1 1 calc GR . . . .
H53C H 0.5094 0.6938 0.7103 0.070 Uiso 1 1 calc GR . . . .
C54 C 0.55454(16) 0.68141(15) 0.86596(13) 0.0433(5) Uani 1 1 d . . . . .
H54A H 0.5953 0.6615 0.9016 0.065 Uiso 1 1 calc GR . . . .
H54B H 0.4921 0.6919 0.8917 0.065 Uiso 1 1 calc GR . . . .
H54C H 0.5851 0.7371 0.8657 0.065 Uiso 1 1 calc GR . . . .
C55 C 0.99209(12) 0.54462(13) 0.66594(12) 0.0300(4) Uani 1 1 d . . . . .
H55A H 0.9727 0.5088 0.6996 0.036 Uiso 1 1 calc R . . . .
H55B H 1.0245 0.6031 0.7082 0.036 Uiso 1 1 calc R . . . .
C56 C 1.05897(12) 0.49594(12) 0.59561(12) 0.0292(4) Uani 1 1 d . . . . .
H56A H 1.0781 0.5335 0.5637 0.035 Uiso 1 1 calc R . . . .
H56B H 1.0236 0.4397 0.5519 0.035 Uiso 1 1 calc R . . . .
C57 C 1.14980(12) 0.47293(12) 0.63142(11) 0.0299(4) Uani 1 1 d . . . . .
H57A H 1.1867 0.5287 0.6743 0.036 Uiso 1 1 calc R . . . .
H57B H 1.1317 0.4350 0.6633 0.036 Uiso 1 1 calc R . . . .
C58 C 1.21200(12) 0.42355(12) 0.55596(11) 0.0274(4) Uani 1 1 d . . . . .
H58A H 1.1734 0.3712 0.5097 0.033 Uiso 1 1 calc R . . . .
H58B H 1.2365 0.4638 0.5284 0.033 Uiso 1 1 calc R . . . .
C59 C 1.33528(11) 0.32317(11) 0.53050(10) 0.0239(3) Uani 1 1 d . . . . .
C60 C 1.28896(11) 0.23521(11) 0.49274(10) 0.0229(3) Uani 1 1 d . . . . .
C61 C 1.33903(11) 0.16512(11) 0.43858(10) 0.0238(3) Uani 1 1 d . . . . .
H61 H 1.3072 0.1061 0.4136 0.029 Uiso 1 1 calc R . . . .
C62 C 1.43458(11) 0.17845(12) 0.41951(10) 0.0248(3) Uani 1 1 d . . . . .
C63 C 1.47822(12) 0.26700(12) 0.45730(11) 0.0267(4) Uani 1 1 d . . . . .
H63 H 1.5426 0.2789 0.4454 0.032 Uiso 1 1 calc R . . . .
C64 C 1.42980(12) 0.33726(12) 0.51143(11) 0.0281(4) Uani 1 1 d . . . . .
H64 H 1.4617 0.3963 0.5361 0.034 Uiso 1 1 calc R . . . .
C65 C 1.48377(12) 0.09782(12) 0.35944(11) 0.0287(4) Uani 1 1 d . . . . .
C66 C 1.42443(14) 0.04927(14) 0.26969(12) 0.0372(4) Uani 1 1 d . . . . .
H66A H 1.4149 0.0919 0.2436 0.056 Uiso 1 1 calc GR . . . .
H66B H 1.3620 0.0244 0.2795 0.056 Uiso 1 1 calc GR . . . .
H66C H 1.4587 0.0007 0.2291 0.056 Uiso 1 1 calc GR . . . .
C67 C 1.49060(14) 0.03273(14) 0.40436(14) 0.0374(4) Uani 1 1 d . . . . .
H67A H 1.5227 -0.0188 0.3660 0.056 Uiso 1 1 calc GR . . . .
H67B H 1.4260 0.0121 0.4140 0.056 Uiso 1 1 calc GR . . . .
H67C H 1.5275 0.0636 0.4617 0.056 Uiso 1 1 calc GR . . . .
C68 C 1.58480(13) 0.12517(14) 0.34042(13) 0.0370(4) Uani 1 1 d . . . . .
H68A H 1.5817 0.1680 0.3135 0.055 Uiso 1 1 calc GR . . . .
H68B H 1.6126 0.0720 0.2994 0.055 Uiso 1 1 calc GR . . . .
H68C H 1.6248 0.1530 0.3962 0.055 Uiso 1 1 calc GR . . . .
C69 C 0.48575(15) 0.77691(14) 0.19572(13) 0.0405(5) Uani 1 1 d . . . . .
C70 C 0.39470(17) 0.80320(15) 0.21052(16) 0.0509(6) Uani 1 1 d . . . . .
H70 H 0.3644 0.8266 0.1740 0.061 Uiso 1 1 calc R . . . .
C71 C 0.34887(19) 0.79441(19) 0.2803(2) 0.0645(7) Uani 1 1 d . . . . .
H71 H 0.2861 0.8120 0.2923 0.077 Uiso 1 1 calc R . . . .
C72 C 0.3945(3) 0.7600(2) 0.3325(2) 0.0709(8) Uani 1 1 d . . . . .
H72 H 0.3630 0.7542 0.3805 0.085 Uiso 1 1 calc R . . . .
C73 C 0.4853(2) 0.7340(2) 0.31514(19) 0.0650(7) Uani 1 1 d . . . . .
H73 H 0.5163 0.7106 0.3514 0.078 Uiso 1 1 calc R . . . .
C74 C 0.53102(17) 0.74167(16) 0.24616(16) 0.0491(6) Uani 1 1 d . . . . .
H74 H 0.5932 0.7229 0.2334 0.059 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.3920(18) . ?
O1 C31 1.4483(18) . ?
O2 C34 1.455(2) . ?
O2 C35 1.385(2) . ?
O3 C45 1.386(2) . ?
O3 C55 1.452(2) . ?
O4 C58 1.4537(19) . ?
O4 C59 1.381(2) . ?
O5 N5 1.206(3) . ?
O6 N5 1.223(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.362(2) . ?
N1 C4 1.362(2) . ?
N2 H2 1.00(4) . ?
N2 C6 1.371(2) . ?
N2 C9 1.361(2) . ?
N3 H3 0.8800 . ?
N3 C11 1.364(2) . ?
N3 C14 1.366(2) . ?
N4 H4 0.8800 . ?
N4 C16 1.370(2) . ?
N4 C19 1.365(2) . ?
N5 C69 1.487(3) . ?
C1 C2 1.447(2) . ?
C1 C20 1.407(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.361(2) . ?
C3 H3A 0.9500 . ?
C3 C4 1.441(2) . ?
C4 C5 1.406(2) . ?
C5 C6 1.408(2) . ?
C5 C22 1.488(2) . ?
C6 C7 1.444(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.444(2) . ?
C9 C10 1.406(2) . ?
C10 C11 1.403(2) . ?
C10 C46 1.493(2) . ?
C11 C12 1.438(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.361(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.437(2) . ?
C14 C15 1.412(2) . ?
C15 C16 1.406(2) . ?
C15 C36 1.493(2) . ?
C16 C17 1.440(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.447(2) . ?
C19 C20 1.400(2) . ?
C20 C60 1.485(2) . ?
C21 C22 1.402(2) . ?
C21 C26 1.387(3) . ?
C22 C23 1.401(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(2) . ?
C24 C25 1.400(3) . ?
C24 C27 1.538(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.535(2) . ?
C27 C29 1.529(3) . ?
C27 C30 1.540(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.518(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.532(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.513(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.402(3) . ?
C35 C40 1.399(2) . ?
C36 C37 1.400(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.404(2) . ?
C38 C39 1.402(3) . ?
C38 C41 1.540(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.540(3) . ?
C41 C43 1.519(4) . ?
C41 C44 1.516(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.402(2) . ?
C45 C50 1.394(2) . ?
C46 C47 1.399(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(2) . ?
C48 C49 1.403(3) . ?
C48 C51 1.536(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.528(3) . ?
C51 C53 1.544(3) . ?
C51 C54 1.538(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.512(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.534(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.521(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.410(2) . ?
C59 C64 1.392(2) . ?
C60 C61 1.394(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.404(2) . ?
C62 C63 1.404(3) . ?
C62 C65 1.526(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.545(2) . ?
C65 C67 1.542(2) . ?
C65 C68 1.529(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.379(3) . ?
C69 C74 1.369(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.385(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.384(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.378(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.365(4) . ?
C74 H74 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
C21 O1 C31 114.19(11) . . ?
C35 O2 C34 116.62(13) . . ?
C45 O3 C55 119.26(12) . . ?
C59 O4 C58 117.20(12) . . ?
C1 N1 H1 125.8 . . ?
C1 N1 C4 108.45(13) . . ?
C4 N1 H1 125.8 . . ?
C6 N2 H2 128(3) . . ?
C9 N2 H2 123(3) . . ?
C9 N2 C6 108.48(13) . . ?
C11 N3 H3 125.8 . . ?
C11 N3 C14 108.36(14) . . ?
C14 N3 H3 125.8 . . ?
C16 N4 H4 125.9 . . ?
C19 N4 H4 125.9 . . ?
C19 N4 C16 108.25(13) . . ?
O5 N5 O6 123.6(3) . . ?
O5 N5 C69 118.1(2) . . ?
O6 N5 C69 118.3(3) . . ?
N1 C1 C2 108.45(13) . . ?
N1 C1 C20 123.41(14) . . ?
C20 C1 C2 127.91(14) . . ?
C1 C2 H2A 126.5 . . ?
C3 C2 C1 107.10(14) . . ?
C3 C2 H2A 126.5 . . ?
C2 C3 H3A 126.5 . . ?
C2 C3 C4 107.01(14) . . ?
C4 C3 H3A 126.5 . . ?
N1 C4 C3 108.76(13) . . ?
N1 C4 C5 124.60(14) . . ?
C5 C4 C3 125.88(14) . . ?
C4 C5 C6 121.36(15) . . ?
C4 C5 C22 117.84(14) . . ?
C6 C5 C22 120.49(14) . . ?
N2 C6 C5 122.75(14) . . ?
N2 C6 C7 108.36(14) . . ?
C5 C6 C7 128.74(15) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 C6 107.13(14) . . ?
C8 C7 H7 126.4 . . ?
C7 C8 H8 126.4 . . ?
C7 C8 C9 107.28(14) . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 108.56(14) . . ?
N2 C9 C10 125.34(15) . . ?
C10 C9 C8 125.41(15) . . ?
C9 C10 C46 116.39(14) . . ?
C11 C10 C9 123.16(15) . . ?
C11 C10 C46 120.39(14) . . ?
N3 C11 C10 123.31(15) . . ?
N3 C11 C12 108.41(14) . . ?
C10 C11 C12 128.00(15) . . ?
C11 C12 H12 126.3 . . ?
C13 C12 C11 107.37(15) . . ?
C13 C12 H12 126.3 . . ?
C12 C13 H13 126.5 . . ?
C12 C13 C14 106.99(15) . . ?
C14 C13 H13 126.5 . . ?
N3 C14 C13 108.59(14) . . ?
N3 C14 C15 123.96(15) . . ?
C15 C14 C13 126.38(15) . . ?
C14 C15 C36 118.27(14) . . ?
C16 C15 C14 121.42(14) . . ?
C16 C15 C36 120.22(14) . . ?
N4 C16 C15 123.25(14) . . ?
N4 C16 C17 108.87(14) . . ?
C15 C16 C17 127.66(14) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 C16 106.90(14) . . ?
C18 C17 H17 126.6 . . ?
C17 C18 H18 126.3 . . ?
C17 C18 C19 107.41(14) . . ?
C19 C18 H18 126.3 . . ?
N4 C19 C18 108.34(13) . . ?
N4 C19 C20 125.38(14) . . ?
C20 C19 C18 125.26(14) . . ?
C1 C20 C60 118.47(13) . . ?
C19 C20 C1 122.94(14) . . ?
C19 C20 C60 118.57(14) . . ?
O1 C21 C22 120.94(14) . . ?
C26 C21 O1 118.97(15) . . ?
C26 C21 C22 120.09(15) . . ?
C21 C22 C5 117.12(14) . . ?
C23 C22 C5 123.98(15) . . ?
C23 C22 C21 118.73(15) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.03(16) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 117.73(15) . . ?
C23 C24 C27 122.26(16) . . ?
C25 C24 C27 119.88(15) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.28(16) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 120.08(17) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C24 C27 C30 107.52(13) . . ?
C28 C27 C24 110.09(14) . . ?
C28 C27 C30 108.97(15) . . ?
C29 C27 C24 112.80(15) . . ?
C29 C27 C28 108.26(16) . . ?
C29 C27 C30 109.14(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 H31A 109.9 . . ?
O1 C31 H31B 109.9 . . ?
O1 C31 C32 108.89(13) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 C33 110.77(13) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 111.98(14) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
O2 C34 C33 108.13(13) . . ?
O2 C34 H34A 110.1 . . ?
O2 C34 H34B 110.1 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
O2 C35 C36 122.09(14) . . ?
O2 C35 C40 118.43(17) . . ?
C40 C35 C36 119.35(16) . . ?
C35 C36 C15 117.14(15) . . ?
C37 C36 C15 123.58(17) . . ?
C37 C36 C35 119.28(15) . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 121.92(18) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C41 122.15(18) . . ?
C39 C38 C37 117.23(16) . . ?
C39 C38 C41 120.59(16) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.79(16) . . ?
C40 C39 H39 119.1 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.41(19) . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C38 109.15(19) . . ?
C43 C41 C38 112.33(16) . . ?
C43 C41 C42 111.0(3) . . ?
C44 C41 C38 109.36(16) . . ?
C44 C41 C42 107.1(2) . . ?
C44 C41 C43 107.7(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O3 C45 C46 122.45(14) . . ?
O3 C45 C50 118.14(16) . . ?
C50 C45 C46 118.99(15) . . ?
C45 C46 C10 117.35(14) . . ?
C47 C46 C10 123.16(16) . . ?
C47 C46 C45 119.45(15) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 C46 122.18(17) . . ?
C48 C47 H47 118.9 . . ?
C47 C48 C49 117.25(16) . . ?
C47 C48 C51 122.48(17) . . ?
C49 C48 C51 120.27(15) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.50(16) . . ?
C50 C49 H49 119.3 . . ?
C45 C50 H50 119.7 . . ?
C49 C50 C45 120.60(17) . . ?
C49 C50 H50 119.7 . . ?
C48 C51 C53 109.69(15) . . ?
C48 C51 C54 108.77(16) . . ?
C52 C51 C48 112.86(15) . . ?
C52 C51 C53 107.80(18) . . ?
C52 C51 C54 108.20(17) . . ?
C54 C51 C53 109.48(17) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O3 C55 H55A 110.2 . . ?
O3 C55 H55B 110.2 . . ?
O3 C55 C56 107.75(13) . . ?
H55A C55 H55B 108.5 . . ?
C56 C55 H55A 110.2 . . ?
C56 C55 H55B 110.2 . . ?
C55 C56 H56A 108.6 . . ?
C55 C56 H56B 108.6 . . ?
C55 C56 C57 114.59(14) . . ?
H56A C56 H56B 107.6 . . ?
C57 C56 H56A 108.6 . . ?
C57 C56 H56B 108.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C58 C57 C56 110.77(14) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
O4 C58 C57 109.57(13) . . ?
O4 C58 H58A 109.8 . . ?
O4 C58 H58B 109.8 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.2 . . ?
O4 C59 C60 121.76(14) . . ?
O4 C59 C64 119.52(16) . . ?
C64 C59 C60 118.56(15) . . ?
C59 C60 C20 118.82(14) . . ?
C61 C60 C20 121.73(15) . . ?
C61 C60 C59 119.38(14) . . ?
C60 C61 H61 118.7 . . ?
C60 C61 C62 122.54(16) . . ?
C62 C61 H61 118.7 . . ?
C61 C62 C63 116.62(15) . . ?
C61 C62 C65 119.00(15) . . ?
C63 C62 C65 124.38(14) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 C62 121.62(15) . . ?
C64 C63 H63 119.2 . . ?
C59 C64 H64 119.4 . . ?
C63 C64 C59 121.28(17) . . ?
C63 C64 H64 119.4 . . ?
C62 C65 C66 109.30(14) . . ?
C62 C65 C67 109.51(14) . . ?
C62 C65 C68 112.04(15) . . ?
C67 C65 C66 109.28(16) . . ?
C68 C65 C66 108.07(15) . . ?
C68 C65 C67 108.60(15) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N5 118.0(2) . . ?
C74 C69 N5 119.4(2) . . ?
C74 C69 C70 122.6(2) . . ?
C69 C70 H70 121.0 . . ?
C69 C70 C71 117.9(2) . . ?
C71 C70 H70 121.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0(2) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.2(3) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.4(2) . . ?
C74 C73 H73 119.8 . . ?
C69 C74 H74 120.6 . . ?
C73 C74 C69 118.9(2) . . ?
C73 C74 H74 120.6 . . ?

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
O1 C21 C22 C5 -6.4(2) . . . . ?
O1 C21 C22 C23 178.16(14) . . . . ?
O1 C21 C26 C25 179.89(14) . . . . ?
O1 C31 C32 C33 170.17(14) . . . . ?
O2 C35 C36 C15 -4.0(2) . . . . ?
O2 C35 C36 C37 176.41(15) . . . . ?
O2 C35 C40 C39 -175.72(16) . . . . ?
O3 C45 C46 C10 3.1(2) . . . . ?
O3 C45 C46 C47 -174.50(15) . . . . ?
O3 C45 C50 C49 173.77(15) . . . . ?
O3 C55 C56 C57 -177.62(14) . . . . ?
O4 C59 C60 C20 8.6(2) . . . . ?
O4 C59 C60 C61 -174.55(14) . . . . ?
O4 C59 C64 C63 174.91(14) . . . . ?
O5 N5 C69 C70 -179.8(2) . . . . ?
O5 N5 C69 C74 2.0(3) . . . . ?
O6 N5 C69 C70 0.2(3) . . . . ?
O6 N5 C69 C74 -178.1(2) . . . . ?
N1 C1 C2 C3 -3.54(19) . . . . ?
N1 C1 C20 C19 18.7(3) . . . . ?
N1 C1 C20 C60 -159.50(15) . . . . ?
N1 C4 C5 C6 15.4(3) . . . . ?
N1 C4 C5 C22 -158.32(15) . . . . ?
N2 C6 C7 C8 3.28(19) . . . . ?
N2 C9 C10 C11 -15.7(3) . . . . ?
N2 C9 C10 C46 161.48(16) . . . . ?
N3 C11 C12 C13 -3.8(2) . . . . ?
N3 C14 C15 C16 16.7(3) . . . . ?
N3 C14 C15 C36 -159.84(17) . . . . ?
N4 C16 C17 C18 3.6(2) . . . . ?
N4 C19 C20 C1 -14.5(3) . . . . ?
N4 C19 C20 C60 163.69(15) . . . . ?
N5 C69 C70 C71 -177.2(2) . . . . ?
N5 C69 C74 C73 176.7(2) . . . . ?
C1 N1 C4 C3 2.26(18) . . . . ?
C1 N1 C4 C5 -168.25(16) . . . . ?
C1 C2 C3 C4 4.76(18) . . . . ?
C1 C20 C60 C59 107.32(17) . . . . ?
C1 C20 C60 C61 -69.5(2) . . . . ?
C2 C1 C20 C19 -155.03(16) . . . . ?
C2 C1 C20 C60 26.8(3) . . . . ?
C2 C3 C4 N1 -4.50(19) . . . . ?
C2 C3 C4 C5 165.86(16) . . . . ?
C3 C4 C5 C6 -153.53(17) . . . . ?
C3 C4 C5 C22 32.8(2) . . . . ?
C4 N1 C1 C2 0.70(18) . . . . ?
C4 N1 C1 C20 -174.10(15) . . . . ?
C4 C5 C6 N2 -19.9(2) . . . . ?
C4 C5 C6 C7 155.13(17) . . . . ?
C4 C5 C22 C21 61.7(2) . . . . ?
C4 C5 C22 C23 -123.06(17) . . . . ?
C5 C6 C7 C8 -172.31(17) . . . . ?
C5 C22 C23 C24 -172.60(15) . . . . ?
C6 N2 C9 C8 -1.73(18) . . . . ?
C6 N2 C9 C10 169.21(16) . . . . ?
C6 C5 C22 C21 -112.00(17) . . . . ?
C6 C5 C22 C23 63.2(2) . . . . ?
C6 C7 C8 C9 -4.22(19) . . . . ?
C7 C8 C9 N2 3.81(19) . . . . ?
C7 C8 C9 C10 -167.12(17) . . . . ?
C8 C9 C10 C11 153.76(17) . . . . ?
C8 C9 C10 C46 -29.1(2) . . . . ?
C9 N2 C6 C5 175.03(15) . . . . ?
C9 N2 C6 C7 -0.88(18) . . . . ?
C9 C10 C11 N3 16.4(3) . . . . ?
C9 C10 C11 C12 -156.87(19) . . . . ?
C9 C10 C46 C45 -71.0(2) . . . . ?
C9 C10 C46 C47 106.49(19) . . . . ?
C10 C11 C12 C13 170.30(19) . . . . ?
C10 C46 C47 C48 -175.60(15) . . . . ?
C11 N3 C14 C13 2.7(2) . . . . ?
C11 N3 C14 C15 -166.08(17) . . . . ?
C11 C10 C46 C45 106.24(18) . . . . ?
C11 C10 C46 C47 -76.2(2) . . . . ?
C11 C12 C13 C14 5.3(2) . . . . ?
C12 C13 C14 N3 -5.1(2) . . . . ?
C12 C13 C14 C15 163.38(18) . . . . ?
C13 C14 C15 C16 -150.09(18) . . . . ?
C13 C14 C15 C36 33.4(3) . . . . ?
C14 N3 C11 C10 -173.84(17) . . . . ?
C14 N3 C11 C12 0.5(2) . . . . ?
C14 C15 C16 N4 -18.6(3) . . . . ?
C14 C15 C16 C17 155.42(18) . . . . ?
C14 C15 C36 C35 70.7(2) . . . . ?
C14 C15 C36 C37 -109.8(2) . . . . ?
C15 C16 C17 C18 -171.16(17) . . . . ?
C15 C36 C37 C38 179.31(15) . . . . ?
C16 N4 C19 C18 -2.30(18) . . . . ?
C16 N4 C19 C20 166.62(16) . . . . ?
C16 C15 C36 C35 -105.89(19) . . . . ?
C16 C15 C36 C37 73.7(2) . . . . ?
C16 C17 C18 C19 -4.8(2) . . . . ?
C17 C18 C19 N4 4.6(2) . . . . ?
C17 C18 C19 C20 -164.36(17) . . . . ?
C18 C19 C20 C1 152.57(17) . . . . ?
C18 C19 C20 C60 -29.2(2) . . . . ?
C19 N4 C16 C15 174.32(16) . . . . ?
C19 N4 C16 C17 -0.70(19) . . . . ?
C19 C20 C60 C59 -70.97(19) . . . . ?
C19 C20 C60 C61 112.23(18) . . . . ?
C20 C1 C2 C3 170.95(16) . . . . ?
C20 C60 C61 C62 176.56(14) . . . . ?
C21 O1 C31 C32 -163.41(14) . . . . ?
C21 C22 C23 C24 2.5(2) . . . . ?
C22 C5 C6 N2 153.62(15) . . . . ?
C22 C5 C6 C7 -31.4(3) . . . . ?
C22 C21 C26 C25 -0.2(2) . . . . ?
C22 C23 C24 C25 -1.3(2) . . . . ?
C22 C23 C24 C27 174.48(14) . . . . ?
C23 C24 C25 C26 -0.7(2) . . . . ?
C23 C24 C27 C28 136.03(17) . . . . ?
C23 C24 C27 C29 15.0(2) . . . . ?
C23 C24 C27 C30 -105.38(19) . . . . ?
C24 C25 C26 C21 1.5(2) . . . . ?
C25 C24 C27 C28 -48.3(2) . . . . ?
C25 C24 C27 C29 -169.31(16) . . . . ?
C25 C24 C27 C30 70.3(2) . . . . ?
C26 C21 C22 C5 173.74(15) . . . . ?
C26 C21 C22 C23 -1.7(2) . . . . ?
C27 C24 C25 C26 -176.62(15) . . . . ?
C31 O1 C21 C22 79.68(18) . . . . ?
C31 O1 C21 C26 -100.45(17) . . . . ?
C31 C32 C33 C34 177.72(15) . . . . ?
C32 C33 C34 O2 175.77(14) . . . . ?
C34 O2 C35 C36 72.2(2) . . . . ?
C34 O2 C35 C40 -111.91(18) . . . . ?
C35 O2 C34 C33 -157.60(15) . . . . ?
C35 C36 C37 C38 -1.1(3) . . . . ?
C36 C15 C16 N4 157.82(16) . . . . ?
C36 C15 C16 C17 -28.1(3) . . . . ?
C36 C35 C40 C39 0.3(3) . . . . ?
C36 C37 C38 C39 0.9(3) . . . . ?
C36 C37 C38 C41 -176.97(16) . . . . ?
C37 C38 C39 C40 0.0(3) . . . . ?
C37 C38 C41 C42 -125.8(2) . . . . ?
C37 C38 C41 C43 -2.2(3) . . . . ?
C37 C38 C41 C44 117.3(2) . . . . ?
C38 C39 C40 C35 -0.6(3) . . . . ?
C39 C38 C41 C42 56.4(3) . . . . ?
C39 C38 C41 C43 180.0(3) . . . . ?
C39 C38 C41 C44 -60.5(2) . . . . ?
C40 C35 C36 C15 -179.90(16) . . . . ?
C40 C35 C36 C37 0.5(3) . . . . ?
C41 C38 C39 C40 177.87(17) . . . . ?
C45 O3 C55 C56 155.59(15) . . . . ?
C45 C46 C47 C48 1.9(2) . . . . ?
C46 C10 C11 N3 -160.70(16) . . . . ?
C46 C10 C11 C12 26.1(3) . . . . ?
C46 C45 C50 C49 1.0(2) . . . . ?
C46 C47 C48 C49 -0.5(2) . . . . ?
C46 C47 C48 C51 -179.71(15) . . . . ?
C47 C48 C49 C50 -0.6(3) . . . . ?
C47 C48 C51 C52 -4.0(2) . . . . ?
C47 C48 C51 C53 -124.24(19) . . . . ?
C47 C48 C51 C54 116.05(19) . . . . ?
C48 C49 C50 C45 0.3(3) . . . . ?
C49 C48 C51 C52 176.79(16) . . . . ?
C49 C48 C51 C53 56.6(2) . . . . ?
C49 C48 C51 C54 -63.1(2) . . . . ?
C50 C45 C46 C10 175.54(15) . . . . ?
C50 C45 C46 C47 -2.1(2) . . . . ?
C51 C48 C49 C50 178.62(16) . . . . ?
C55 O3 C45 C46 -71.9(2) . . . . ?
C55 O3 C45 C50 115.65(17) . . . . ?
C55 C56 C57 C58 179.53(16) . . . . ?
C56 C57 C58 O4 -173.69(14) . . . . ?
C58 O4 C59 C60 -70.45(19) . . . . ?
C58 O4 C59 C64 114.32(17) . . . . ?
C59 O4 C58 C57 157.69(15) . . . . ?
C59 C60 C61 C62 -0.2(2) . . . . ?
C60 C59 C64 C63 -0.5(2) . . . . ?
C60 C61 C62 C63 -0.5(2) . . . . ?
C60 C61 C62 C65 -179.93(14) . . . . ?
C61 C62 C63 C64 0.8(2) . . . . ?
C61 C62 C65 C66 56.2(2) . . . . ?
C61 C62 C65 C67 -63.48(19) . . . . ?
C61 C62 C65 C68 175.96(15) . . . . ?
C62 C63 C64 C59 -0.3(2) . . . . ?
C63 C62 C65 C66 -123.14(17) . . . . ?
C63 C62 C65 C67 117.18(17) . . . . ?
C63 C62 C65 C68 -3.4(2) . . . . ?
C64 C59 C60 C20 -176.15(14) . . . . ?
C64 C59 C60 C61 0.7(2) . . . . ?
C65 C62 C63 C64 -179.85(15) . . . . ?
C69 C70 C71 C72 -0.1(4) . . . . ?
C70 C69 C74 C73 -1.5(4) . . . . ?
C70 C71 C72 C73 -0.2(4) . . . . ?
C71 C72 C73 C74 -0.3(4) . . . . ?
C72 C73 C74 C69 1.1(4) . . . . ?
C74 C69 C70 C71 1.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#==============================================================================
# Start Validation Reply Form
#=============================================================================

_vrf_PLAT990_DL4TtPP             
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: This is due to PLATON SQUEEZE use.
;
#==============================================================================
# End Validation Reply Form
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_oDL3TtPP_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1811203'
_audit_update_record             
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        oDL3cTtPP
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H70 N4 O4'
_chemical_formula_sum            'C66 H70 N4 O4'
_chemical_formula_weight         983.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   16.2769(18)
_cell_length_b                   18.6656(14)
_cell_length_c                   19.3939(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5892.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2008
_cell_measurement_theta_min      3.5380
_cell_measurement_theta_max      69.0300

_exptl_crystal_description       Bloc
_exptl_crystal_colour            PINK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.535
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13825
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.286
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_full        67.249
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_point_group_measured_fraction_full 0.857
_reflns_number_total             9069
_reflns_number_gt                5490
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.566
_reflns_Friedel_fraction_max     0.690
_reflns_Friedel_fraction_full    0.690

_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.354 0.499 275 49 ' '
2 0.009 0.854 0.001 276 48 ' '
3 0.154 0.476 0.992 14 0 ' '
4 0.228 0.047 0.027 8 0 ' '
5 0.274 0.954 0.527 9 0 ' '
6 0.509 0.646 -0.001 275 49 ' '
7 0.346 0.524 0.492 15 0 ' '
8 0.491 0.146 0.501 275 48 ' '
9 0.654 0.024 0.008 15 0 ' '
10 0.728 0.453 0.973 8 0 ' '
11 0.771 0.547 0.473 8 0 ' '
12 0.846 0.976 0.508 15 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1970P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1354 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9069
_refine_ls_number_parameters     667
_refine_ls_number_restraints     2250
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.1041
_refine_ls_wR_factor_ref         0.3139
_refine_ls_wR_factor_gt          0.2800
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.961
_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
O3 O 0.6833(6) 0.3824(4) 0.5767(4) 0.082(2) Uani 1 1 d . U . . .
N1 N 0.6994(4) 0.7317(3) 0.5030(3) 0.0383(13) Uani 1 1 d . U . . .
H1A H 0.687000 0.686878 0.502693 0.046 Uiso 1 1 calc R U . . .
N2 N 0.6607(4) 0.6288(3) 0.6078(3) 0.0378(15) Uani 1 1 d . U . . .
N3 N 0.6026(4) 0.5403(3) 0.4988(3) 0.0369(12) Uani 1 1 d . U . . .
H3A H 0.632538 0.578274 0.500531 0.044 Uiso 1 1 calc R U . . .
N4 N 0.6629(4) 0.6336(3) 0.3916(3) 0.0340(14) Uani 1 1 d . U . . .
O1 O 0.8760(4) 0.8076(3) 0.4146(3) 0.0534(15) Uani 1 1 d . U . . .
O2 O 0.8771(4) 0.8011(3) 0.5999(3) 0.0496(14) Uani 1 1 d . U . . .
O4 O 0.6449(4) 0.3612(3) 0.4064(3) 0.0570(15) Uani 1 1 d . U . . .
C1 C 0.7090(5) 0.7744(4) 0.4477(4) 0.0338(15) Uani 1 1 d . U . . .
C2 C 0.7207(5) 0.8505(4) 0.4716(4) 0.0396(17) Uani 1 1 d . U . . .
H2B H 0.726420 0.891271 0.444427 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7211(6) 0.8467(5) 0.5413(4) 0.0459(19) Uani 1 1 d . U . . .
H3B H 0.725665 0.885166 0.571502 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7133(6) 0.7737(5) 0.5602(4) 0.0438(18) Uani 1 1 d . U . . .
C5 C 0.7220(6) 0.7476(4) 0.6258(4) 0.0464(19) Uani 1 1 d . U . . .
C6 C 0.7049(6) 0.6774(4) 0.6472(4) 0.0436(18) Uani 1 1 d . U . . .
C7 C 0.7157(7) 0.6415(5) 0.7140(5) 0.059(2) Uani 1 1 d . U . . .
H7A H 0.741796 0.661416 0.752077 0.070 Uiso 1 1 calc R U . . .
C8 C 0.6822(7) 0.5759(5) 0.7119(4) 0.052(2) Uani 1 1 d . U . . .
H8A H 0.682296 0.542655 0.747601 0.062 Uiso 1 1 calc R U . . .
C9 C 0.6464(5) 0.5657(4) 0.6450(4) 0.0386(17) Uani 1 1 d . U . . .
C10 C 0.6047(6) 0.5082(5) 0.6184(5) 0.0471(19) Uani 1 1 d . U . . .
C11 C 0.5754(5) 0.5029(4) 0.5511(4) 0.0354(16) Uani 1 1 d . U . . .
C12 C 0.5185(6) 0.4461(4) 0.5274(5) 0.0454(19) Uani 1 1 d . U . . .
H12A H 0.489326 0.414180 0.554983 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5175(6) 0.4496(4) 0.4602(4) 0.0425(18) Uani 1 1 d . U . . .
H13A H 0.486263 0.420817 0.431165 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5728(5) 0.5056(4) 0.4385(4) 0.0378(17) Uani 1 1 d . U . . .
C15 C 0.6049(5) 0.5130(4) 0.3735(4) 0.0372(16) Uani 1 1 d . U . . .
C16 C 0.6519(6) 0.5751(4) 0.3540(4) 0.0427(18) Uani 1 1 d . U . . .
C17 C 0.6895(6) 0.5893(4) 0.2882(4) 0.0420(18) Uani 1 1 d . U . . .
H17A H 0.693085 0.557131 0.251722 0.050 Uiso 1 1 calc R U . . .
C18 C 0.7188(6) 0.6568(4) 0.2883(4) 0.0469(19) Uani 1 1 d . U . . .
H18A H 0.745213 0.679591 0.251862 0.056 Uiso 1 1 calc R U . . .
C19 C 0.7016(6) 0.6872(4) 0.3552(4) 0.0415(18) Uani 1 1 d . U . . .
C20 C 0.7233(5) 0.7541(4) 0.3792(4) 0.0397(17) Uani 1 1 d . U . . .
C21 C 0.7637(6) 0.8054(5) 0.3344(5) 0.0480(19) Uani 1 1 d . U . . .
C22 C 0.7320(6) 0.8264(5) 0.2731(4) 0.0496(19) Uani 1 1 d . U . . .
H22A H 0.682674 0.805912 0.259024 0.060 Uiso 1 1 calc R U . . .
C23 C 0.7689(8) 0.8772(5) 0.2294(5) 0.066(2) Uani 1 1 d . U . . .
C24 C 0.8462(7) 0.9016(6) 0.2482(6) 0.068(3) Uani 1 1 d . U . . .
H24A H 0.874512 0.931390 0.218029 0.082 Uiso 1 1 calc R U . . .
C25 C 0.8840(6) 0.8825(5) 0.3124(6) 0.061(2) Uani 1 1 d . U . . .
H25A H 0.933422 0.902529 0.326833 0.073 Uiso 1 1 calc R U . . .
C26 C 0.8421(6) 0.8320(5) 0.3517(5) 0.053(2) Uani 1 1 d . U . . .
C27 C 0.9422(6) 0.8442(5) 0.4465(6) 0.062(2) Uani 1 1 d . U . . .
H27A H 0.923699 0.890451 0.463196 0.075 Uiso 1 1 calc R U . . .
H27B H 0.985705 0.852180 0.413168 0.075 Uiso 1 1 calc R U . . .
C28 C 0.9738(5) 0.8010(5) 0.5047(6) 0.060(2) Uani 1 1 d . U . . .
H28A H 1.033132 0.797538 0.500892 0.072 Uiso 1 1 calc R U . . .
H28B H 0.951634 0.752887 0.501380 0.072 Uiso 1 1 calc R U . . .
C29 C 0.9520(6) 0.8321(5) 0.5760(6) 0.062(2) Uani 1 1 d . U . . .
H29A H 0.995834 0.821983 0.608447 0.075 Uiso 1 1 calc R U . . .
H29B H 0.945912 0.883728 0.572658 0.075 Uiso 1 1 calc R U . . .
C30 C 0.8448(6) 0.8216(5) 0.6623(5) 0.052(2) Uani 1 1 d . U . . .
C31 C 0.8826(7) 0.8642(5) 0.7092(5) 0.062(2) Uani 1 1 d . U . . .
H31A H 0.933130 0.884824 0.698711 0.074 Uiso 1 1 calc R U . . .
C32 C 0.8458(8) 0.8775(6) 0.7737(5) 0.069(3) Uani 1 1 d . U . . .
H32A H 0.874936 0.903292 0.806674 0.083 Uiso 1 1 calc R U . . .
C33 C 0.7696(8) 0.8540(5) 0.7892(5) 0.063(2) Uani 1 1 d . U . . .
C34 C 0.7286(8) 0.8127(5) 0.7416(5) 0.059(2) Uani 1 1 d . U . . .
H34A H 0.676190 0.795280 0.750740 0.070 Uiso 1 1 calc R U . . .
C35 C 0.7686(7) 0.7973(5) 0.6776(4) 0.051(2) Uani 1 1 d . U . . .
C36 C 0.7217(7) 0.9044(5) 0.1632(5) 0.073(3) Uani 1 1 d D U . . .
C38 C 0.6950(10) 0.8421(6) 0.1199(6) 0.103(4) Uani 1 1 d D U . . .
H38A H 0.669378 0.806715 0.148728 0.154 Uiso 1 1 calc R U . . .
H38B H 0.656476 0.858155 0.085754 0.154 Uiso 1 1 calc R U . . .
H38C H 0.741955 0.821436 0.097514 0.154 Uiso 1 1 calc R U . . .
C39 C 0.6346(8) 0.9282(9) 0.1851(7) 0.107(4) Uani 1 1 d D U . . .
H39A H 0.638508 0.969444 0.214540 0.160 Uiso 1 1 calc R U . . .
H39B H 0.603030 0.940086 0.144905 0.160 Uiso 1 1 calc R U . . .
H39C H 0.608110 0.889916 0.209591 0.160 Uiso 1 1 calc R U . . .
C37 C 0.7639(11) 0.9665(8) 0.1269(8) 0.128(6) Uani 1 1 d D U . . .
H37A H 0.777864 1.002675 0.160053 0.192 Uiso 1 1 calc R U . . .
H37B H 0.812977 0.949653 0.104724 0.192 Uiso 1 1 calc R U . . .
H37C H 0.727498 0.986373 0.092964 0.192 Uiso 1 1 calc R U . . .
C40 C 0.7291(8) 0.8709(5) 0.8596(5) 0.082(3) Uani 1 1 d D U . . .
C41 C 0.7010(12) 0.9481(6) 0.8603(7) 0.108(5) Uani 1 1 d D U . . .
H41A H 0.663830 0.956166 0.822687 0.162 Uiso 1 1 calc R U . . .
H41B H 0.673558 0.958037 0.903086 0.162 Uiso 1 1 calc R U . . .
H41C H 0.747746 0.979059 0.855676 0.162 Uiso 1 1 calc R U . . .
C42 C 0.7881(10) 0.8509(8) 0.9164(6) 0.107(5) Uani 1 1 d D U . . .
H42A H 0.802698 0.801255 0.912128 0.160 Uiso 1 1 calc R U . . .
H42B H 0.836653 0.879845 0.912925 0.160 Uiso 1 1 calc R U . . .
H42C H 0.762465 0.858823 0.960335 0.160 Uiso 1 1 calc R U . . .
C43 C 0.6505(8) 0.8287(7) 0.8736(6) 0.088(4) Uani 1 1 d D U . . .
H43A H 0.610544 0.839566 0.838684 0.133 Uiso 1 1 calc R U . . .
H43B H 0.662354 0.778362 0.872938 0.133 Uiso 1 1 calc R U . . .
H43C H 0.629043 0.841762 0.917983 0.133 Uiso 1 1 calc R U . . .
C44 C 0.5955(6) 0.4409(5) 0.6629(5) 0.0482(19) Uani 1 1 d . U . . .
C45 C 0.5626(7) 0.4432(6) 0.7281(5) 0.067(2) Uani 1 1 d . U . . .
H45A H 0.546905 0.487139 0.746404 0.080 Uiso 1 1 calc R U . . .
C49 C 0.6246(7) 0.3779(5) 0.6383(5) 0.062(2) Uani 1 1 d . U . . .
C46 C 0.5524(8) 0.3825(8) 0.7669(7) 0.086(3) Uani 1 1 d . U . . .
C47 C 0.5767(7) 0.3183(7) 0.7406(7) 0.081(3) Uani 1 1 d . U . . .
H47A H 0.568930 0.276665 0.766159 0.097 Uiso 1 1 calc R U . . .
C48 C 0.6112(8) 0.3145(6) 0.6791(7) 0.079(3) Uani 1 1 d . U . . .
H48A H 0.627112 0.270178 0.661843 0.094 Uiso 1 1 calc R U . . .
C50 C 0.7125(10) 0.3209(8) 0.5375(7) 0.097(3) Uani 1 1 d . U . . .
H50A H 0.745330 0.289566 0.566267 0.116 Uiso 1 1 calc R U . . .
H50B H 0.666683 0.293871 0.518900 0.116 Uiso 1 1 calc R U . . .
C51 C 0.7587(7) 0.3493(6) 0.4858(6) 0.072(3) Uani 1 1 d . U . . .
H51A H 0.787867 0.309720 0.464549 0.087 Uiso 1 1 calc R U . . .
H51B H 0.799873 0.379342 0.507480 0.087 Uiso 1 1 calc R U . . .
C52 C 0.7220(6) 0.3922(5) 0.4286(5) 0.058(2) Uani 1 1 d . U . . .
H52A H 0.712764 0.440912 0.444153 0.070 Uiso 1 1 calc R U . . .
H52B H 0.759891 0.393704 0.390057 0.070 Uiso 1 1 calc R U . . .
C53 C 0.6157(6) 0.3808(4) 0.3420(5) 0.052(2) Uani 1 1 d . U . . .
C54 C 0.6022(7) 0.3278(5) 0.2948(6) 0.065(2) Uani 1 1 d . U . . .
H54A H 0.614728 0.280868 0.306911 0.077 Uiso 1 1 calc R U . . .
C55 C 0.5705(7) 0.3408(5) 0.2292(5) 0.067(3) Uani 1 1 d . U . . .
H55A H 0.559578 0.302665 0.199737 0.080 Uiso 1 1 calc R U . . .
C56 C 0.5548(7) 0.4117(6) 0.2073(5) 0.065(3) Uani 1 1 d . U . . .
C57 C 0.5678(6) 0.4655(5) 0.2563(5) 0.054(2) Uani 1 1 d . U . . .
H57A H 0.556574 0.512433 0.243342 0.065 Uiso 1 1 calc R U . . .
C58 C 0.5963(6) 0.4538(4) 0.3235(4) 0.0439(18) Uani 1 1 d . U . . .
C61 C 0.5895(10) 0.3891(12) 0.8911(8) 0.138(5) Uani 1 1 d D U . . .
H61A H 0.621908 0.431460 0.884260 0.207 Uiso 1 1 calc R U . . .
H61B H 0.568596 0.388449 0.937348 0.207 Uiso 1 1 calc R U . . .
H61C H 0.622995 0.347481 0.883544 0.207 Uiso 1 1 calc R U . . .
C59 C 0.5181(9) 0.3888(8) 0.8404(8) 0.118(4) Uani 1 1 d D U . . .
C63 C 0.5434(7) 0.4291(6) 0.1307(5) 0.084(3) Uani 1 1 d D U . . .
C64 C 0.5418(14) 0.5080(8) 0.1160(8) 0.141(6) Uani 1 1 d D U . . .
H64A H 0.591593 0.529534 0.132466 0.211 Uiso 1 1 calc R U . . .
H64B H 0.537081 0.515575 0.067195 0.211 Uiso 1 1 calc R U . . .
H64C H 0.495589 0.529348 0.138928 0.211 Uiso 1 1 calc R U . . .
C66 C 0.4728(10) 0.3798(10) 0.1107(7) 0.125(5) Uani 1 1 d D U . . .
H66A H 0.485518 0.331688 0.124434 0.188 Uiso 1 1 calc R U . . .
H66B H 0.423499 0.395266 0.133402 0.188 Uiso 1 1 calc R U . . .
H66C H 0.464991 0.381494 0.061669 0.188 Uiso 1 1 calc R U . . .
C65 C 0.6148(10) 0.4039(10) 0.0848(8) 0.129(5) Uani 1 1 d D U . . .
H65A H 0.621912 0.353121 0.089926 0.193 Uiso 1 1 calc R U . . .
H65B H 0.602769 0.414828 0.037498 0.193 Uiso 1 1 calc R U . . .
H65C H 0.664351 0.428006 0.098341 0.193 Uiso 1 1 calc R U . . .
C60 C 0.4453(11) 0.4410(10) 0.8449(9) 0.145(5) Uani 1 1 d D U . . .
H60A H 0.462499 0.487682 0.829894 0.217 Uiso 1 1 calc R U . . .
H60B H 0.401505 0.424314 0.815970 0.217 Uiso 1 1 calc R U . . .
H60C H 0.426505 0.443692 0.891772 0.217 Uiso 1 1 calc R U . . .
C62 C 0.4831(11) 0.3182(9) 0.8652(9) 0.148(5) Uani 1 1 d D U . . .
H62A H 0.434841 0.306760 0.838984 0.221 Uiso 1 1 calc R U . . .
H62B H 0.523295 0.281130 0.859337 0.221 Uiso 1 1 calc R U . . .
H62C H 0.468896 0.322098 0.913140 0.221 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
O3 C50 1.456(15) . ?
O3 C49 1.531(14) . ?
N1 C1 1.345(10) . ?
N1 C4 1.377(10) . ?
N2 C6 1.386(10) . ?
N2 C9 1.400(10) . ?
N3 C11 1.310(10) . ?
N3 C14 1.423(10) . ?
N4 C16 1.326(10) . ?
N4 C19 1.377(10) . ?
O1 C26 1.413(11) . ?
O1 C27 1.418(11) . ?
O2 C30 1.373(11) . ?
O2 C29 1.428(11) . ?
O4 C53 1.385(11) . ?
O4 C52 1.447(11) . ?
C1 C20 1.401(11) . ?
C1 C2 1.507(10) . ?
C2 C3 1.354(11) . ?
C3 C4 1.416(12) . ?
C4 C5 1.370(12) . ?
C5 C6 1.403(11) . ?
C5 C35 1.563(12) . ?
C6 C7 1.469(12) . ?
C7 C8 1.342(13) . ?
C8 C9 1.434(11) . ?
C9 C10 1.372(12) . ?
C10 C11 1.392(12) . ?
C10 C44 1.531(12) . ?
C11 C12 1.481(11) . ?
C12 C13 1.306(11) . ?
C13 C14 1.442(11) . ?
C14 C15 1.371(11) . ?
C15 C16 1.440(11) . ?
C15 C58 1.475(11) . ?
C16 C17 1.440(11) . ?
C17 C18 1.346(12) . ?
C18 C19 1.445(11) . ?
C19 C20 1.378(11) . ?
C20 C21 1.451(11) . ?
C21 C22 1.354(12) . ?
C21 C26 1.410(13) . ?
C22 C23 1.408(13) . ?
C23 C24 1.385(16) . ?
C23 C36 1.580(14) . ?
C24 C25 1.435(15) . ?
C25 C26 1.390(12) . ?
C27 C28 1.481(14) . ?
C28 C29 1.541(15) . ?
C30 C35 1.355(14) . ?
C30 C31 1.356(13) . ?
C31 C32 1.410(15) . ?
C32 C33 1.349(16) . ?
C33 C34 1.376(13) . ?
C33 C40 1.548(15) . ?
C34 C35 1.431(13) . ?
C36 C38 1.499(11) . ?
C36 C37 1.520(10) . ?
C36 C39 1.546(11) . ?
C40 C42 1.509(11) . ?
C40 C41 1.512(10) . ?
C40 C43 1.527(11) . ?
C44 C49 1.355(14) . ?
C44 C45 1.373(13) . ?
C45 C46 1.369(15) . ?
C49 C48 1.440(14) . ?
C46 C47 1.363(18) . ?
C46 C59 1.535(19) . ?
C47 C48 1.319(17) . ?
C50 C51 1.360(17) . ?
C51 C52 1.493(14) . ?
C53 C54 1.366(13) . ?
C53 C58 1.445(11) . ?
C54 C55 1.394(14) . ?
C55 C56 1.412(14) . ?
C56 C57 1.400(13) . ?
C56 C63 1.532(15) . ?
C57 C58 1.400(12) . ?
C61 C59 1.522(12) . ?
C59 C62 1.514(12) . ?
C59 C60 1.536(11) . ?
C63 C64 1.500(11) . ?
C63 C66 1.521(11) . ?
C63 C65 1.538(11) . ?

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
C50 O3 C49 124.6(9) . . ?
C1 N1 C4 106.6(6) . . ?
C6 N2 C9 110.6(6) . . ?
C11 N3 C14 106.2(6) . . ?
C16 N4 C19 112.2(7) . . ?
C26 O1 C27 121.2(7) . . ?
C30 O2 C29 119.9(7) . . ?
C53 O4 C52 117.4(7) . . ?
N1 C1 C20 128.0(7) . . ?
N1 C1 C2 109.2(6) . . ?
C20 C1 C2 121.7(7) . . ?
C3 C2 C1 104.9(7) . . ?
C2 C3 C4 108.0(8) . . ?
C5 C4 N1 124.3(7) . . ?
C5 C4 C3 124.9(8) . . ?
N1 C4 C3 110.8(7) . . ?
C4 C5 C6 125.8(8) . . ?
C4 C5 C35 115.9(8) . . ?
C6 C5 C35 117.5(8) . . ?
N2 C6 C5 123.5(7) . . ?
N2 C6 C7 104.5(7) . . ?
C5 C6 C7 131.5(8) . . ?
C8 C7 C6 109.9(8) . . ?
C7 C8 C9 108.3(8) . . ?
C10 C9 N2 123.1(7) . . ?
C10 C9 C8 130.2(8) . . ?
N2 C9 C8 106.7(7) . . ?
C9 C10 C11 125.3(8) . . ?
C9 C10 C44 118.5(8) . . ?
C11 C10 C44 115.9(8) . . ?
N3 C11 C10 124.9(8) . . ?
N3 C11 C12 110.7(7) . . ?
C10 C11 C12 123.7(8) . . ?
C13 C12 C11 106.3(8) . . ?
C12 C13 C14 108.7(8) . . ?
C15 C14 N3 125.4(7) . . ?
C15 C14 C13 125.4(7) . . ?
N3 C14 C13 107.6(7) . . ?
C14 C15 C16 121.6(7) . . ?
C14 C15 C58 119.5(7) . . ?
C16 C15 C58 118.7(7) . . ?
N4 C16 C15 126.3(8) . . ?
N4 C16 C17 106.1(7) . . ?
C15 C16 C17 127.3(7) . . ?
C18 C17 C16 108.8(7) . . ?
C17 C18 C19 107.5(7) . . ?
N4 C19 C20 127.0(7) . . ?
N4 C19 C18 105.3(7) . . ?
C20 C19 C18 127.6(8) . . ?
C19 C20 C1 121.5(7) . . ?
C19 C20 C21 120.7(8) . . ?
C1 C20 C21 117.7(7) . . ?
C22 C21 C26 116.9(8) . . ?
C22 C21 C20 123.0(9) . . ?
C26 C21 C20 120.0(8) . . ?
C21 C22 C23 124.1(9) . . ?
C24 C23 C22 116.8(9) . . ?
C24 C23 C36 123.4(9) . . ?
C22 C23 C36 119.9(10) . . ?
C23 C24 C25 122.4(9) . . ?
C26 C25 C24 115.7(9) . . ?
C25 C26 C21 123.5(9) . . ?
C25 C26 O1 120.0(9) . . ?
C21 C26 O1 116.4(7) . . ?
O1 C27 C28 109.6(7) . . ?
C27 C28 C29 113.5(8) . . ?
O2 C29 C28 109.6(7) . . ?
C35 C30 C31 117.7(9) . . ?
C35 C30 O2 116.7(8) . . ?
C31 C30 O2 125.6(10) . . ?
C30 C31 C32 120.4(11) . . ?
C33 C32 C31 122.1(10) . . ?
C32 C33 C34 118.6(10) . . ?
C32 C33 C40 121.5(9) . . ?
C34 C33 C40 120.0(11) . . ?
C33 C34 C35 118.3(11) . . ?
C30 C35 C34 122.7(9) . . ?
C30 C35 C5 120.1(8) . . ?
C34 C35 C5 117.2(9) . . ?
C38 C36 C37 117.6(10) . . ?
C38 C36 C39 96.4(11) . . ?
C37 C36 C39 108.8(12) . . ?
C38 C36 C23 110.4(8) . . ?
C37 C36 C23 113.6(10) . . ?
C39 C36 C23 108.3(9) . . ?
C42 C40 C41 114.9(11) . . ?
C42 C40 C43 106.0(11) . . ?
C41 C40 C43 103.6(11) . . ?
C42 C40 C33 108.8(10) . . ?
C41 C40 C33 109.3(10) . . ?
C43 C40 C33 114.1(9) . . ?
C49 C44 C45 119.1(9) . . ?
C49 C44 C10 118.6(8) . . ?
C45 C44 C10 122.2(9) . . ?
C46 C45 C44 121.9(11) . . ?
C44 C49 C48 117.8(10) . . ?
C44 C49 O3 116.5(8) . . ?
C48 C49 O3 124.6(10) . . ?
C47 C46 C45 119.1(11) . . ?
C47 C46 C59 121.4(11) . . ?
C45 C46 C59 119.4(13) . . ?
C48 C47 C46 120.6(11) . . ?
C47 C48 C49 121.2(12) . . ?
C51 C50 O3 105.0(11) . . ?
C50 C51 C52 122.3(11) . . ?
O4 C52 C51 110.7(8) . . ?
C54 C53 O4 117.9(8) . . ?
C54 C53 C58 118.8(8) . . ?
O4 C53 C58 123.3(7) . . ?
C53 C54 C55 123.1(9) . . ?
C54 C55 C56 120.3(9) . . ?
C57 C56 C55 116.1(9) . . ?
C57 C56 C63 121.7(9) . . ?
C55 C56 C63 120.9(9) . . ?
C56 C57 C58 124.9(9) . . ?
C57 C58 C53 116.7(8) . . ?
C57 C58 C15 121.8(8) . . ?
C53 C58 C15 121.5(8) . . ?
C62 C59 C61 94.8(13) . . ?
C62 C59 C46 111.4(14) . . ?
C61 C59 C46 108.8(11) . . ?
C62 C59 C60 104.1(13) . . ?
C61 C59 C60 123.4(16) . . ?
C46 C59 C60 112.5(12) . . ?
C64 C63 C66 122.1(13) . . ?
C64 C63 C56 113.3(9) . . ?
C66 C63 C56 102.1(10) . . ?
C64 C63 C65 101.8(14) . . ?
C66 C63 C65 103.8(12) . . ?
C56 C63 C65 113.8(10) . . ?

_refine_diff_density_max         0.612
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.069


# start Validation Reply Form
_vrf_PLAT340_oDL3TtPP            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01457 Ang.   
RESPONSE: This is due to moderate data quality.
;
_vrf_PLAT990_oDL3TtPP            
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: This is due to PLATON SQUEEZE use
;
# END Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
