# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_16070
_database_code_depnum_ccdc_archive 'CCDC 1508849'
_audit_update_record             
;
2016-10-07 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        TBA-C4-[3]Rotaxane
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C65 H65 N5), [(C14 H14 N3 O4)]2 O4 P, C16 H36 N, 6(C H Cl3)'
_chemical_formula_sum            'C180 H200 Cl18 N17 O12 P'
_chemical_formula_weight         3462.63

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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   30.3787(16)
_cell_length_b                   19.6365(10)
_cell_length_c                   32.742(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.7191(13)
_cell_angle_gamma                90
_cell_volume                     18386(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.19

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             7264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.338
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_details      
'0.50 degree frames measured for 60 seconds each'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            61341
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.258
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             20734
_reflns_number_gt                12081
_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       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_cell_refinement       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'APEX II v2014.11-0 (Bruker, 2014)'
_computing_structure_solution    'SHELX (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2013)'
_computing_publication_material  'SHELXTL (Bruker, 2013)'
_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)+(0.2500P)²+12.0000P] 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         20734
_refine_ls_number_parameters     1304
_refine_ls_number_restraints     3206
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.1234
_refine_ls_wR_factor_ref         0.4377
_refine_ls_wR_factor_gt          0.3704
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.64209(17) 0.5775(3) 0.5909(2) 0.0395(10) Uani 0.5851(15) 1 d D U P A 1
H1 H 0.6165 0.5532 0.5722 0.047 Uiso 0.5851(15) 1 calc R U P A 1
C2 C 0.6800(2) 0.5392(3) 0.6093(2) 0.0357(11) Uani 0.5851(15) 1 d D U P A 1
C3 C 0.7222(4) 0.5724(6) 0.6383(6) 0.035(2) Uani 0.5851(15) 1 d D U P A 1
N1 N 0.7558(3) 0.5891(4) 0.6647(4) 0.060(2) Uani 0.5851(15) 1 d D U P A 1
C4 C 0.68475(18) 0.4658(3) 0.5997(2) 0.0359(11) Uani 0.5851(15) 1 d D U P A 1
C5 C 0.65033(19) 0.4335(3) 0.5663(2) 0.0368(11) Uani 0.5851(15) 1 d D U P A 1
H5 H 0.6231 0.4577 0.5508 0.044 Uiso 0.5851(15) 1 calc R U P A 1
C6 C 0.65496(19) 0.3664(4) 0.5550(2) 0.0372(11) Uani 0.5851(15) 1 d D U P A 1
C7 C 0.6950(3) 0.3298(5) 0.5797(3) 0.0440(16) Uani 0.5851(15) 1 d D U P A 1
H7A H 0.6978 0.2837 0.5731 0.053 Uiso 0.5851(15) 1 calc R U P A 1
C8 C 0.7302(4) 0.3596(7) 0.6133(5) 0.0450(12) Uani 0.5851(15) 1 d D U P A 1
C9 C 0.7242(3) 0.4285(4) 0.6230(4) 0.0419(15) Uani 0.5851(15) 1 d D U P A 1
H9 H 0.7477 0.4497 0.6459 0.050 Uiso 0.5851(15) 1 calc R U P A 1
C10 C 0.7759(3) 0.3227(6) 0.6375(3) 0.0543(12) Uani 0.5851(15) 1 d D U P A 1
C11 C 0.8036(4) 0.3123(7) 0.6054(4) 0.078(3) Uani 0.5851(15) 1 d D U P A 1
H11A H 0.7851 0.2850 0.5810 0.117 Uiso 0.5851(15) 1 calc R U P A 1
H11B H 0.8100 0.3563 0.5952 0.117 Uiso 0.5851(15) 1 calc R U P A 1
H11C H 0.8328 0.2892 0.6203 0.117 Uiso 0.5851(15) 1 calc R U P A 1
C12 C 0.8065(3) 0.3657(5) 0.6752(3) 0.082(2) Uani 0.5851(15) 1 d D U P A 1
H12A H 0.8116 0.4100 0.6645 0.122 Uiso 0.5851(15) 1 calc R U P A 1
H12B H 0.7910 0.3713 0.6965 0.122 Uiso 0.5851(15) 1 calc R U P A 1
H12C H 0.8363 0.3432 0.6885 0.122 Uiso 0.5851(15) 1 calc R U P A 1
C13 C 0.7683(5) 0.2533(5) 0.6551(4) 0.075(3) Uani 0.5851(15) 1 d D U P A 1
H13A H 0.7489 0.2254 0.6314 0.113 Uiso 0.5851(15) 1 calc R U P A 1
H13B H 0.7983 0.2312 0.6685 0.113 Uiso 0.5851(15) 1 calc R U P A 1
H13C H 0.7530 0.2593 0.6765 0.113 Uiso 0.5851(15) 1 calc R U P A 1
C14 C 0.61779(18) 0.3390(3) 0.51741(19) 0.0391(10) Uani 0.5851(15) 1 d D U P A
1
H14 H 0.5899 0.3643 0.5093 0.047 Uiso 0.5851(15) 1 calc R U P A 1
C15 C 0.6163(2) 0.2845(3) 0.4926(2) 0.0379(11) Uani 0.5851(15) 1 d D U P A 1
C16 C 0.6569(9) 0.2386(16) 0.5032(14) 0.052(3) Uani 0.5851(15) 1 d D U P A 1
N2 N 0.6850(3) 0.1992(6) 0.5091(4) 0.089(3) Uani 0.5851(15) 1 d D U P A 1
C17 C 0.57696(19) 0.2671(3) 0.4525(2) 0.0396(11) Uani 0.5851(15) 1 d D U P A 1
C18 C 0.54205(19) 0.3141(3) 0.4343(2) 0.0371(11) Uani 0.5851(15) 1 d D U P A 1
H18 H 0.5430 0.3565 0.4479 0.045 Uiso 0.5851(15) 1 calc R U P A 1
C19 C 0.5050(2) 0.2997(3) 0.3957(2) 0.0379(11) Uani 0.5851(15) 1 d D U P A 1
C20 C 0.5035(3) 0.2347(4) 0.3775(3) 0.0454(16) Uani 0.5851(15) 1 d D U P A 1
H20 H 0.4787 0.2241 0.3521 0.054 Uiso 0.5851(15) 1 calc R U P A 1
C21 C 0.5368(5) 0.1860(6) 0.3954(5) 0.0515(14) Uani 0.5851(15) 1 d D U P A 1
C22 C 0.5743(3) 0.2042(5) 0.4328(4) 0.0458(15) Uani 0.5851(15) 1 d D U P A 1
H22 H 0.5984 0.1725 0.4448 0.055 Uiso 0.5851(15) 1 calc R U P A 1
C23 C 0.5346(4) 0.1150(5) 0.3757(4) 0.0643(16) Uani 0.5851(15) 1 d D U P A 1
C24 C 0.4841(4) 0.0928(7) 0.3512(6) 0.087(3) Uani 0.5851(15) 1 d D U P A 1
H24A H 0.4666 0.0916 0.3711 0.131 Uiso 0.5851(15) 1 calc R U P A 1
H24B H 0.4696 0.1250 0.3281 0.131 Uiso 0.5851(15) 1 calc R U P A 1
H24C H 0.4842 0.0478 0.3390 0.131 Uiso 0.5851(15) 1 calc R U P A 1
C25 C 0.5595(4) 0.1157(5) 0.3428(4) 0.093(2) Uani 0.5851(15) 1 d D U P A 1
H25A H 0.5581 0.0707 0.3303 0.140 Uiso 0.5851(15) 1 calc R U P A 1
H25B H 0.5444 0.1482 0.3201 0.140 Uiso 0.5851(15) 1 calc R U P A 1
H25C H 0.5919 0.1286 0.3570 0.140 Uiso 0.5851(15) 1 calc R U P A 1
C26 C 0.5579(4) 0.0636(5) 0.4116(4) 0.098(2) Uani 0.5851(15) 1 d D U P A 1
H26A H 0.5418 0.0634 0.4326 0.147 Uiso 0.5851(15) 1 calc R U P A 1
H26B H 0.5564 0.0186 0.3991 0.147 Uiso 0.5851(15) 1 calc R U P A 1
H26C H 0.5904 0.0763 0.4259 0.147 Uiso 0.5851(15) 1 calc R U P A 1
C27 C 0.47089(18) 0.3534(3) 0.37854(19) 0.0409(10) Uani 0.5851(15) 1 d D U P A
1
H27 H 0.4707 0.3875 0.3987 0.049 Uiso 0.5851(15) 1 calc R U P A 1
C28 C 0.4394(2) 0.3625(3) 0.3384(2) 0.0395(11) Uani 0.5851(15) 1 d D U P A 1
C29 C 0.4333(10) 0.3084(11) 0.3063(5) 0.055(2) Uani 0.5851(15) 1 d D U P A 1
N3 N 0.4289(5) 0.2758(7) 0.2764(4) 0.099(3) Uani 0.5851(15) 1 d D U P A 1
C30 C 0.40883(19) 0.4235(3) 0.3254(2) 0.0371(11) Uani 0.5851(15) 1 d D U P A 1
C31 C 0.4193(2) 0.4834(3) 0.3486(2) 0.0379(11) Uani 0.5851(15) 1 d D U P A 1
H31 H 0.4467 0.4860 0.3730 0.046 Uiso 0.5851(15) 1 calc R U P A 1
C32 C 0.3904(2) 0.5400(3) 0.3370(2) 0.0368(11) Uani 0.5851(15) 1 d D U P A 1
C33 C 0.3491(4) 0.5351(4) 0.3009(4) 0.0460(16) Uani 0.5851(15) 1 d D U P A 1
H33 H 0.3282 0.5721 0.2939 0.055 Uiso 0.5851(15) 1 calc R U P A 1
C34 C 0.3386(4) 0.4775(7) 0.2756(4) 0.0452(18) Uani 0.5851(15) 1 d D U P A 1
C35 C 0.3682(3) 0.4203(5) 0.2885(3) 0.0415(15) Uani 0.5851(15) 1 d D U P A 1
H35 H 0.3607 0.3798 0.2723 0.050 Uiso 0.5851(15) 1 calc R U P A 1
C36 C 0.2957(4) 0.4742(6) 0.2341(3) 0.0545(16) Uani 0.5851(15) 1 d D U P A 1
C37 C 0.3048(4) 0.5150(5) 0.1980(3) 0.074(2) Uani 0.5851(15) 1 d D U P A 1
H37A H 0.3115 0.5619 0.2072 0.111 Uiso 0.5851(15) 1 calc R U P A 1
H37B H 0.3312 0.4956 0.1919 0.111 Uiso 0.5851(15) 1 calc R U P A 1
H37C H 0.2773 0.5132 0.1721 0.111 Uiso 0.5851(15) 1 calc R U P A 1
C38 C 0.2520(6) 0.5034(9) 0.2412(7) 0.062(2) Uani 0.5851(15) 1 d D U P A 1
H38A H 0.2574 0.5507 0.2500 0.094 Uiso 0.5851(15) 1 calc R U P A 1
H38B H 0.2256 0.5003 0.2144 0.094 Uiso 0.5851(15) 1 calc R U P A 1
H38C H 0.2453 0.4775 0.2637 0.094 Uiso 0.5851(15) 1 calc R U P A 1
C39 C 0.2851(4) 0.4008(5) 0.2206(4) 0.087(3) Uani 0.5851(15) 1 d D U P A 1
H39A H 0.2795 0.3756 0.2438 0.131 Uiso 0.5851(15) 1 calc R U P A 1
H39B H 0.2576 0.3987 0.1947 0.131 Uiso 0.5851(15) 1 calc R U P A 1
H39C H 0.3115 0.3811 0.2145 0.131 Uiso 0.5851(15) 1 calc R U P A 1
C40 C 0.40506(18) 0.5994(3) 0.3643(2) 0.0413(10) Uani 0.5851(15) 1 d D U P A 1
H40 H 0.4302 0.5912 0.3900 0.050 Uiso 0.5851(15) 1 calc R U P A 1
C41 C 0.3897(2) 0.6646(3) 0.3602(2) 0.0379(11) Uani 0.5851(15) 1 d D U P A 1
C42 C 0.3498(8) 0.6835(7) 0.3221(8) 0.042(3) Uani 0.5851(15) 1 d D U P A 1
N4 N 0.3211(4) 0.7064(4) 0.2932(3) 0.069(2) Uani 0.5851(15) 1 d D U P A 1
C43 C 0.41008(19) 0.7188(3) 0.3929(2) 0.0371(11) Uani 0.5851(15) 1 d D U P A 1
C44 C 0.4492(2) 0.7068(3) 0.4290(2) 0.0374(11) Uani 0.5851(15) 1 d D U P A 1
H44 H 0.4628 0.6632 0.4330 0.045 Uiso 0.5851(15) 1 calc R U P A 1
C45 C 0.4688(2) 0.7576(3) 0.4596(2) 0.0369(11) Uani 0.5851(15) 1 d D U P A 1
C46 C 0.4479(3) 0.8222(4) 0.4528(4) 0.0438(15) Uani 0.5851(15) 1 d D U P A 1
H46 H 0.4610 0.8569 0.4731 0.053 Uiso 0.5851(15) 1 calc R U P A 1
C47 C 0.4087(6) 0.8364(5) 0.4175(5) 0.0434(13) Uani 0.5851(15) 1 d D U P A 1
C48 C 0.3900(3) 0.7834(4) 0.3872(3) 0.0400(14) Uani 0.5851(15) 1 d D U P A 1
H48 H 0.3635 0.7920 0.3628 0.048 Uiso 0.5851(15) 1 calc R U P A 1
C49 C 0.3853(5) 0.9062(6) 0.4112(5) 0.051(2) Uani 0.5851(15) 1 d D U P A 1
C50 C 0.3855(9) 0.9369(8) 0.4542(6) 0.071(3) Uani 0.5851(15) 1 d D U P A 1
H50A H 0.4174 0.9400 0.4741 0.107 Uiso 0.5851(15) 1 calc R U P A 1
H50B H 0.3717 0.9821 0.4491 0.107 Uiso 0.5851(15) 1 calc R U P A 1
H50C H 0.3674 0.9082 0.4668 0.107 Uiso 0.5851(15) 1 calc R U P A 1
C51 C 0.3349(4) 0.9024(11) 0.3814(6) 0.070(3) Uani 0.5851(15) 1 d D U P A 1
H51A H 0.3211 0.9475 0.3781 0.106 Uiso 0.5851(15) 1 calc R U P A 1
H51B H 0.3338 0.8854 0.3533 0.106 Uiso 0.5851(15) 1 calc R U P A 1
H51C H 0.3176 0.8720 0.3937 0.106 Uiso 0.5851(15) 1 calc R U P A 1
C52 C 0.4128(5) 0.9529(9) 0.3910(7) 0.078(3) Uani 0.5851(15) 1 d D U P A 1
H52A H 0.4451 0.9555 0.4101 0.116 Uiso 0.5851(15) 1 calc R U P A 1
H52B H 0.4116 0.9348 0.3631 0.116 Uiso 0.5851(15) 1 calc R U P A 1
H52C H 0.3991 0.9981 0.3871 0.116 Uiso 0.5851(15) 1 calc R U P A 1
C53 C 0.51046(19) 0.7377(3) 0.4960(2) 0.0442(11) Uani 0.5851(15) 1 d D U P A 1
H53 H 0.5172 0.6908 0.4974 0.053 Uiso 0.5851(15) 1 calc R U P A 1
C54 C 0.5408(2) 0.7750(3) 0.5278(2) 0.0383(11) Uani 0.5851(15) 1 d D U P A 1
C55 C 0.5342(9) 0.8483(5) 0.5271(8) 0.054(2) Uani 0.5851(15) 1 d D U P A 1
N5 N 0.5320(4) 0.9045(4) 0.5337(6) 0.097(3) Uani 0.5851(15) 1 d D U P A 1
C56 C 0.58203(19) 0.7466(3) 0.56180(19) 0.0376(11) Uani 0.5851(15) 1 d D U P A
1
C57 C 0.59317(19) 0.6763(3) 0.56317(19) 0.0377(11) Uani 0.5851(15) 1 d D U P A
1
H57 H 0.5733 0.6466 0.5425 0.045 Uiso 0.5851(15) 1 calc R U P A 1
C58 C 0.6327(2) 0.6506(3) 0.5943(2) 0.0369(10) Uani 0.5851(15) 1 d D U P A 1
C59 C 0.6611(2) 0.6944(4) 0.6264(3) 0.0421(14) Uani 0.5851(15) 1 d D U P A 1
H59 H 0.6868 0.6764 0.6486 0.051 Uiso 0.5851(15) 1 calc R U P A 1
C60 C 0.6520(5) 0.7632(5) 0.6260(5) 0.0452(13) Uani 0.5851(15) 1 d D U P A 1
C61 C 0.6115(3) 0.7883(4) 0.5939(3) 0.0433(15) Uani 0.5851(15) 1 d D U P A 1
H61 H 0.6040 0.8347 0.5942 0.052 Uiso 0.5851(15) 1 calc R U P A 1
C62 C 0.6824(4) 0.8141(5) 0.6589(4) 0.0560(11) Uani 0.5851(15) 1 d D U P A 1
C63 C 0.6543(6) 0.8413(8) 0.6870(5) 0.096(3) Uani 0.5851(15) 1 d D U P A 1
H63A H 0.6245 0.8591 0.6683 0.145 Uiso 0.5851(15) 1 calc R U P A 1
H63B H 0.6489 0.8046 0.7046 0.145 Uiso 0.5851(15) 1 calc R U P A 1
H63C H 0.6718 0.8774 0.7058 0.145 Uiso 0.5851(15) 1 calc R U P A 1
C64 C 0.6914(4) 0.8761(5) 0.6341(4) 0.093(3) Uani 0.5851(15) 1 d D U P A 1
H64A H 0.6618 0.8945 0.6155 0.140 Uiso 0.5851(15) 1 calc R U P A 1
H64B H 0.7083 0.9106 0.6546 0.140 Uiso 0.5851(15) 1 calc R U P A 1
H64C H 0.7099 0.8622 0.6165 0.140 Uiso 0.5851(15) 1 calc R U P A 1
C65 C 0.7288(4) 0.7864(7) 0.6874(4) 0.106(3) Uani 0.5851(15) 1 d D U P A 1
H65A H 0.7458 0.8216 0.7073 0.159 Uiso 0.5851(15) 1 calc R U P A 1
H65B H 0.7236 0.7479 0.7039 0.159 Uiso 0.5851(15) 1 calc R U P A 1
H65C H 0.7468 0.7717 0.6696 0.159 Uiso 0.5851(15) 1 calc R U P A 1
C1D C 0.6544(3) 0.5111(4) 0.5887(3) 0.0395(10) Uani 0.4149(15) 1 d D U P A 2
H1D H 0.6229 0.5180 0.5718 0.047 Uiso 0.4149(15) 1 calc R U P A 2
C2D C 0.6756(3) 0.5657(4) 0.6099(3) 0.0357(11) Uani 0.4149(15) 1 d D U P A 2
C3D C 0.7221(6) 0.5576(10) 0.6428(9) 0.035(2) Uani 0.4149(15) 1 d D U P A 2
N1D N 0.7605(5) 0.5640(7) 0.6636(7) 0.060(2) Uani 0.4149(15) 1 d D U P A 2
C58D C 0.6539(3) 0.6360(4) 0.6054(3) 0.0369(10) Uani 0.4149(15) 1 d D U P A 2
C57D C 0.6121(3) 0.6504(4) 0.5722(3) 0.0377(11) Uani 0.4149(15) 1 d D U P A 2
H57D H 0.5967 0.6153 0.5532 0.045 Uiso 0.4149(15) 1 calc R U P A 2
C56D C 0.5926(3) 0.7153(5) 0.5662(3) 0.0376(11) Uani 0.4149(15) 1 d D U P A 2
C61D C 0.6158(5) 0.7664(5) 0.5961(5) 0.0433(15) Uani 0.4149(15) 1 d D U P A 2
H61D H 0.6030 0.8105 0.5926 0.052 Uiso 0.4149(15) 1 calc R U P A 2
C60D C 0.6562(7) 0.7542(7) 0.6297(7) 0.0452(13) Uani 0.4149(15) 1 d D U P A 2
C59D C 0.6761(4) 0.6880(6) 0.6333(5) 0.0421(14) Uani 0.4149(15) 1 d D U P A 2
H59D H 0.7049 0.6794 0.6550 0.051 Uiso 0.4149(15) 1 calc R U P A 2
C62D C 0.6834(5) 0.8088(7) 0.6617(5) 0.0560(11) Uani 0.4149(15) 1 d D U P A 2
C63D C 0.6503(8) 0.8594(11) 0.6734(7) 0.096(3) Uani 0.4149(15) 1 d D U P A 2
H63D H 0.6312 0.8348 0.6869 0.145 Uiso 0.4149(15) 1 calc R U P A 2
H63E H 0.6687 0.8935 0.6933 0.145 Uiso 0.4149(15) 1 calc R U P A 2
H63F H 0.6303 0.8814 0.6472 0.145 Uiso 0.4149(15) 1 calc R U P A 2
C64D C 0.7120(6) 0.8507(8) 0.6408(6) 0.093(3) Uani 0.4149(15) 1 d D U P A 2
H64D H 0.6914 0.8715 0.6144 0.140 Uiso 0.4149(15) 1 calc R U P A 2
H64E H 0.7288 0.8859 0.6607 0.140 Uiso 0.4149(15) 1 calc R U P A 2
H64F H 0.7342 0.8213 0.6338 0.140 Uiso 0.4149(15) 1 calc R U P A 2
C65D C 0.7122(6) 0.7733(9) 0.7039(5) 0.106(3) Uani 0.4149(15) 1 d D U P A 2
H65D H 0.6915 0.7478 0.7152 0.159 Uiso 0.4149(15) 1 calc R U P A 2
H65E H 0.7343 0.7424 0.6981 0.159 Uiso 0.4149(15) 1 calc R U P A 2
H65F H 0.7290 0.8071 0.7250 0.159 Uiso 0.4149(15) 1 calc R U P A 2
C53D C 0.5499(3) 0.7243(4) 0.5304(3) 0.0442(11) Uani 0.4149(15) 1 d D U P A 2
H53D H 0.5364 0.6833 0.5171 0.053 Uiso 0.4149(15) 1 calc R U P A 2
C54D C 0.5256(3) 0.7800(4) 0.5124(3) 0.0383(11) Uani 0.4149(15) 1 d D U P A 2
C55D C 0.5418(13) 0.8444(7) 0.5343(12) 0.054(2) Uani 0.4149(15) 1 d D U P A 2
N5D N 0.5507(6) 0.8998(6) 0.5432(9) 0.097(3) Uani 0.4149(15) 1 d D U P A 2
C45D C 0.4824(3) 0.7801(4) 0.4728(3) 0.0369(11) Uani 0.4149(15) 1 d D U P A 2
C44D C 0.4665(3) 0.7220(5) 0.4489(3) 0.0374(11) Uani 0.4149(15) 1 d D U P A 2
H44D H 0.4831 0.6812 0.4581 0.045 Uiso 0.4149(15) 1 calc R U P A 2
C43D C 0.4270(3) 0.7207(4) 0.4118(3) 0.0371(11) Uani 0.4149(15) 1 d D U P A 2
C48D C 0.4012(5) 0.7814(6) 0.3999(4) 0.0400(14) Uani 0.4149(15) 1 d D U P A 2
H48D H 0.3741 0.7817 0.3751 0.048 Uiso 0.4149(15) 1 calc R U P A 2
C47D C 0.4144(8) 0.8406(7) 0.4236(7) 0.0434(13) Uani 0.4149(15) 1 d D U P A 2
C46D C 0.4558(5) 0.8393(6) 0.4602(5) 0.0438(15) Uani 0.4149(15) 1 d D U P A 2
H46D H 0.4656 0.8793 0.4766 0.053 Uiso 0.4149(15) 1 calc R U P A 2
C49D C 0.3918(7) 0.9102(8) 0.4091(7) 0.051(2) Uani 0.4149(15) 1 d D U P A 2
C50D C 0.3871(14) 0.9504(12) 0.4478(8) 0.071(3) Uani 0.4149(15) 1 d D U P A 2
H50D H 0.4174 0.9534 0.4705 0.107 Uiso 0.4149(15) 1 calc R U P A 2
H50E H 0.3756 0.9958 0.4383 0.107 Uiso 0.4149(15) 1 calc R U P A 2
H50F H 0.3653 0.9272 0.4589 0.107 Uiso 0.4149(15) 1 calc R U P A 2
C51D C 0.3441(6) 0.9061(16) 0.3741(8) 0.070(3) Uani 0.4149(15) 1 d D U P A 2
H51D H 0.3318 0.9517 0.3664 0.106 Uiso 0.4149(15) 1 calc R U P A 2
H51E H 0.3470 0.8838 0.3487 0.106 Uiso 0.4149(15) 1 calc R U P A 2
H51F H 0.3230 0.8802 0.3847 0.106 Uiso 0.4149(15) 1 calc R U P A 2
C52D C 0.4257(8) 0.9508(14) 0.3921(11) 0.078(3) Uani 0.4149(15) 1 d D U P A 2
H52D H 0.4562 0.9534 0.4145 0.116 Uiso 0.4149(15) 1 calc R U P A 2
H52E H 0.4286 0.9281 0.3668 0.116 Uiso 0.4149(15) 1 calc R U P A 2
H52F H 0.4136 0.9964 0.3842 0.116 Uiso 0.4149(15) 1 calc R U P A 2
C40D C 0.4155(3) 0.6556(4) 0.3889(3) 0.0413(10) Uani 0.4149(15) 1 d D U P A 2
H40D H 0.4322 0.6182 0.4045 0.050 Uiso 0.4149(15) 1 calc R U P A 2
C41D C 0.3854(3) 0.6401(4) 0.3497(3) 0.0379(11) Uani 0.4149(15) 1 d D U P A 2
C42D C 0.3565(12) 0.6943(10) 0.3235(11) 0.042(3) Uani 0.4149(15) 1 d D U P A 2
N4D N 0.3297(6) 0.7294(6) 0.3005(5) 0.069(2) Uani 0.4149(15) 1 d D U P A 2
C32D C 0.3803(3) 0.5693(4) 0.3315(3) 0.0368(11) Uani 0.4149(15) 1 d D U P A 2
C31D C 0.4115(3) 0.5180(4) 0.3506(3) 0.0379(11) Uani 0.4149(15) 1 d D U P A 2
H31D H 0.4372 0.5282 0.3755 0.046 Uiso 0.4149(15) 1 calc R U P A 2
C30D C 0.4064(3) 0.4527(5) 0.3347(3) 0.0371(11) Uani 0.4149(15) 1 d D U P A 2
C35D C 0.3678(5) 0.4369(7) 0.2975(4) 0.0415(15) Uani 0.4149(15) 1 d D U P A 2
H35D H 0.3655 0.3933 0.2851 0.050 Uiso 0.4149(15) 1 calc R U P A 2
C34D C 0.3337(6) 0.4841(9) 0.2792(6) 0.0452(18) Uani 0.4149(15) 1 d D U P A 2
C33D C 0.3423(6) 0.5522(7) 0.2946(6) 0.0460(16) Uani 0.4149(15) 1 d D U P A 2
H33D H 0.3219 0.5868 0.2796 0.055 Uiso 0.4149(15) 1 calc R U P A 2
C36D C 0.2906(5) 0.4682(8) 0.2393(4) 0.0545(16) Uani 0.4149(15) 1 d D U P A 2
C37D C 0.3021(6) 0.4809(8) 0.1984(5) 0.074(2) Uani 0.4149(15) 1 d D U P A 2
H37D H 0.3274 0.4512 0.1980 0.111 Uiso 0.4149(15) 1 calc R U P A 2
H37E H 0.2747 0.4717 0.1732 0.111 Uiso 0.4149(15) 1 calc R U P A 2
H37F H 0.3114 0.5280 0.1977 0.111 Uiso 0.4149(15) 1 calc R U P A 2
C38D C 0.2505(8) 0.5155(13) 0.2396(11) 0.062(2) Uani 0.4149(15) 1 d D U P A 2
H38D H 0.2429 0.5076 0.2658 0.094 Uiso 0.4149(15) 1 calc R U P A 2
H38E H 0.2599 0.5625 0.2389 0.094 Uiso 0.4149(15) 1 calc R U P A 2
H38F H 0.2232 0.5062 0.2144 0.094 Uiso 0.4149(15) 1 calc R U P A 2
C39D C 0.2722(6) 0.3947(7) 0.2388(6) 0.087(3) Uani 0.4149(15) 1 d D U P A 2
H39D H 0.2648 0.3866 0.2650 0.131 Uiso 0.4149(15) 1 calc R U P A 2
H39E H 0.2442 0.3888 0.2137 0.131 Uiso 0.4149(15) 1 calc R U P A 2
H39F H 0.2959 0.3627 0.2373 0.131 Uiso 0.4149(15) 1 calc R U P A 2
C27D C 0.4420(3) 0.4031(4) 0.3587(3) 0.0409(10) Uani 0.4149(15) 1 d D U P A 2
H27D H 0.4607 0.4169 0.3867 0.049 Uiso 0.4149(15) 1 calc R U P A 2
C28D C 0.4521(3) 0.3415(4) 0.3469(3) 0.0395(11) Uani 0.4149(15) 1 d D U P A 2
C29D C 0.4279(15) 0.3182(16) 0.3024(7) 0.055(2) Uani 0.4149(15) 1 d D U P A 2
N3D N 0.4090(7) 0.2872(11) 0.2723(6) 0.099(3) Uani 0.4149(15) 1 d D U P A 2
C19D C 0.4898(3) 0.2967(4) 0.3753(3) 0.0379(11) Uani 0.4149(15) 1 d D U P A 2
C18D C 0.5206(3) 0.3190(4) 0.4150(3) 0.0371(11) Uani 0.4149(15) 1 d D U P A 2
H18D H 0.5167 0.3630 0.4245 0.045 Uiso 0.4149(15) 1 calc R U P A 2
C17D C 0.5566(3) 0.2791(5) 0.4412(3) 0.0396(11) Uani 0.4149(15) 1 d D U P A 2
C22D C 0.5613(5) 0.2125(7) 0.4271(5) 0.0458(15) Uani 0.4149(15) 1 d D U P A 2
H22D H 0.5853 0.1844 0.4446 0.055 Uiso 0.4149(15) 1 calc R U P A 2
C21D C 0.5317(8) 0.1879(8) 0.3885(6) 0.0515(14) Uani 0.4149(15) 1 d D U P A 2
C20D C 0.4954(5) 0.2303(6) 0.3629(4) 0.0454(16) Uani 0.4149(15) 1 d D U P A 2
H20D H 0.4743 0.2133 0.3368 0.054 Uiso 0.4149(15) 1 calc R U P A 2
C23D C 0.5364(5) 0.1188(7) 0.3690(5) 0.0643(16) Uani 0.4149(15) 1 d D U P A 2
C24D C 0.4907(6) 0.0789(11) 0.3602(9) 0.087(3) Uani 0.4149(15) 1 d D U P A 2
H24D H 0.4646 0.1066 0.3430 0.131 Uiso 0.4149(15) 1 calc R U P A 2
H24E H 0.4920 0.0374 0.3445 0.131 Uiso 0.4149(15) 1 calc R U P A 2
H24F H 0.4867 0.0674 0.3876 0.131 Uiso 0.4149(15) 1 calc R U P A 2
C25D C 0.5769(5) 0.0752(7) 0.3958(6) 0.093(2) Uani 0.4149(15) 1 d D U P A 2
H25D H 0.5769 0.0326 0.3809 0.140 Uiso 0.4149(15) 1 calc R U P A 2
H25E H 0.6060 0.0991 0.4001 0.140 Uiso 0.4149(15) 1 calc R U P A 2
H25F H 0.5736 0.0659 0.4238 0.140 Uiso 0.4149(15) 1 calc R U P A 2
C26D C 0.5441(7) 0.1349(7) 0.3255(5) 0.098(2) Uani 0.4149(15) 1 d D U P A 2
H26D H 0.5186 0.1629 0.3076 0.147 Uiso 0.4149(15) 1 calc R U P A 2
H26E H 0.5734 0.1592 0.3314 0.147 Uiso 0.4149(15) 1 calc R U P A 2
H26F H 0.5452 0.0927 0.3105 0.147 Uiso 0.4149(15) 1 calc R U P A 2
C14D C 0.5872(2) 0.3114(4) 0.4814(3) 0.0391(10) Uani 0.4149(15) 1 d D U P A 2
H14D H 0.5747 0.3509 0.4895 0.047 Uiso 0.4149(15) 1 calc R U P A 2
C15D C 0.6295(3) 0.2943(5) 0.5083(3) 0.0379(11) Uani 0.4149(15) 1 d D U P A 2
C16D C 0.6510(13) 0.231(2) 0.500(2) 0.052(3) Uani 0.4149(15) 1 d D U P A 2
N2D N 0.6711(5) 0.1849(9) 0.4963(6) 0.089(3) Uani 0.4149(15) 1 d D U P A 2
C6D C 0.6575(3) 0.3349(4) 0.5470(3) 0.0372(11) Uani 0.4149(15) 1 d D U P A 2
C5D C 0.6438(3) 0.4000(5) 0.5535(3) 0.0368(11) Uani 0.4149(15) 1 d D U P A 2
H5D H 0.6149 0.4163 0.5349 0.044 Uiso 0.4149(15) 1 calc R U P A 2
C4D C 0.6711(3) 0.4423(4) 0.5867(3) 0.0359(11) Uani 0.4149(15) 1 d D U P A 2
C9D C 0.7130(4) 0.4160(7) 0.6160(6) 0.0419(15) Uani 0.4149(15) 1 d D U P A 2
H9D H 0.7310 0.4427 0.6395 0.050 Uiso 0.4149(15) 1 calc R U P A 2
C8D C 0.7276(6) 0.3517(9) 0.6106(7) 0.0450(12) Uani 0.4149(15) 1 d D U P A 2
C7D C 0.7002(5) 0.3109(7) 0.5754(5) 0.0440(16) Uani 0.4149(15) 1 d D U P A 2
H7D H 0.7107 0.2673 0.5713 0.053 Uiso 0.4149(15) 1 calc R U P A 2
C10D C 0.7731(5) 0.3196(8) 0.6403(5) 0.0543(12) Uani 0.4149(15) 1 d D U P A 2
C11D C 0.8115(5) 0.3333(10) 0.6201(6) 0.078(3) Uani 0.4149(15) 1 d D U P A 2
H11D H 0.8012 0.3167 0.5905 0.117 Uiso 0.4149(15) 1 calc R U P A 2
H11E H 0.8175 0.3818 0.6203 0.117 Uiso 0.4149(15) 1 calc R U P A 2
H11F H 0.8400 0.3099 0.6369 0.117 Uiso 0.4149(15) 1 calc R U P A 2
C12D C 0.7882(5) 0.3450(8) 0.6868(4) 0.082(2) Uani 0.4149(15) 1 d D U P A 2
H12D H 0.8171 0.3226 0.7038 0.122 Uiso 0.4149(15) 1 calc R U P A 2
H12E H 0.7931 0.3938 0.6873 0.122 Uiso 0.4149(15) 1 calc R U P A 2
H12F H 0.7641 0.3346 0.6992 0.122 Uiso 0.4149(15) 1 calc R U P A 2
C13D C 0.7656(8) 0.2422(7) 0.6386(6) 0.075(3) Uani 0.4149(15) 1 d D U P A 2
H13D H 0.7560 0.2270 0.6086 0.113 Uiso 0.4149(15) 1 calc R U P A 2
H13E H 0.7946 0.2198 0.6552 0.113 Uiso 0.4149(15) 1 calc R U P A 2
H13F H 0.7415 0.2309 0.6508 0.113 Uiso 0.4149(15) 1 calc R U P A 2
N6 N 0.5000 0.5334(3) 0.2500 0.0515(10) Uani 1 2 d S TU P . .
C66 C 0.48000(15) 0.4902(2) 0.20917(15) 0.0588(10) Uani 1 1 d . U . . .
H66A H 0.4653 0.5208 0.1847 0.071 Uiso 1 1 calc R U . . .
H66B H 0.5061 0.4675 0.2035 0.071 Uiso 1 1 calc R U . . .
C67 C 0.44451(18) 0.4363(3) 0.21003(19) 0.0737(13) Uani 1 1 d . U . . .
H67A H 0.4581 0.4060 0.2349 0.088 Uiso 1 1 calc R U . . .
H67B H 0.4169 0.4582 0.2133 0.088 Uiso 1 1 calc R U . . .
C68 C 0.4306(2) 0.3961(3) 0.1690(2) 0.0876(16) Uani 1 1 d . U . . .
H68A H 0.4591 0.3795 0.1647 0.105 Uiso 1 1 calc R U . . .
H68B H 0.4151 0.4269 0.1449 0.105 Uiso 1 1 calc R U . . .
C69 C 0.3991(3) 0.3365(4) 0.1662(3) 0.116(2) Uani 1 1 d . U . . .
H69A H 0.4136 0.3056 0.1901 0.174 Uiso 1 1 calc R U . . .
H69B H 0.3937 0.3131 0.1389 0.174 Uiso 1 1 calc R U . . .
H69C H 0.3695 0.3523 0.1679 0.174 Uiso 1 1 calc R U . . .
C70 C 0.46224(15) 0.5771(2) 0.25767(15) 0.0588(10) Uani 1 1 d . U . . .
H70A H 0.4384 0.5466 0.2616 0.071 Uiso 1 1 calc R U . . .
H70B H 0.4763 0.6017 0.2850 0.071 Uiso 1 1 calc R U . . .
C71 C 0.43807(19) 0.6280(3) 0.22322(17) 0.0751(13) Uani 1 1 d . U . . .
H71A H 0.4242 0.6047 0.1954 0.090 Uiso 1 1 calc R U . . .
H71B H 0.4609 0.6610 0.2201 0.090 Uiso 1 1 calc R U . . .
C72 C 0.40023(19) 0.6650(3) 0.2350(2) 0.0839(15) Uani 1 1 d . U . . .
H72A H 0.3769 0.6317 0.2366 0.101 Uiso 1 1 calc R U . . .
H72B H 0.4142 0.6851 0.2638 0.101 Uiso 1 1 calc R U . . .
C73 C 0.3762(3) 0.7193(5) 0.2042(3) 0.142(4) Uani 1 1 d . U . . .
H73A H 0.3932 0.7618 0.2126 0.212 Uiso 1 1 calc R U . . .
H73B H 0.3447 0.7249 0.2047 0.212 Uiso 1 1 calc R U . . .
H73C H 0.3750 0.7070 0.1752 0.212 Uiso 1 1 calc R U . . .
P1 P 0.5000 0.5000 0.5000 0.0454(3) Uani 1 2 d DS U P . .
O1 O 0.5477(3) 0.4923(5) 0.4976(3) 0.071(2) Uani 0.371(4) 1 d D U P B -1
O2 O 0.4638(3) 0.4617(6) 0.4645(3) 0.087(3) Uani 0.371(4) 1 d D U P B -1
O3 O 0.5039(3) 0.4750(6) 0.5448(3) 0.071(2) Uani 0.371(4) 1 d D U P B -1
O4 O 0.4848(4) 0.5755(4) 0.4963(4) 0.074(2) Uani 0.371(4) 1 d D U P B -1
C74 C 0.5639(4) 0.5420(6) 0.4710(4) 0.084(2) Uani 0.5 1 d D U P B -1
H74A H 0.5374 0.5696 0.4534 0.100 Uiso 0.5 1 calc R U P B -1
H74B H 0.5872 0.5727 0.4903 0.100 Uiso 0.5 1 calc R U P B -1
O1D O 0.5443(5) 0.5316(12) 0.4965(7) 0.071(2) Uani 0.129(4) 1 d D U P B -2
O2D O 0.4933(10) 0.4266(8) 0.4834(10) 0.087(3) Uani 0.129(4) 1 d D U P B -2
O3D O 0.4938(9) 0.5106(15) 0.5429(5) 0.071(2) Uani 0.129(4) 1 d D U P B -2
O4D O 0.4607(6) 0.5375(12) 0.4650(7) 0.074(2) Uani 0.129(4) 1 d D U P B -2
C74D C 0.5361(4) 0.5581(7) 0.4478(4) 0.084(2) Uani 0.5 1 d D U P B -2
H74C H 0.5408 0.6073 0.4459 0.100 Uiso 0.5 1 calc R U P B -2
H74D H 0.5061 0.5439 0.4267 0.100 Uiso 0.5 1 calc R U P B -2
C75 C 0.5816(2) 0.5111(3) 0.4466(2) 0.0906(17) Uani 1 1 d . U . . .
H75A H 0.5565 0.4937 0.4213 0.109 Uiso 0.5 1 calc R U P B -1
H75B H 0.5995 0.4719 0.4623 0.109 Uiso 0.5 1 calc R U P B -1
H75C H 0.5986 0.4932 0.4757 0.109 Uiso 0.5 1 calc R U P B -2
H75D H 0.5707 0.4725 0.4268 0.109 Uiso 0.5 1 calc R U P B -2
C76 C 0.61301(18) 0.5554(2) 0.43158(17) 0.0656(11) Uani 1 1 d . U . . .
C77 C 0.65333(18) 0.5879(2) 0.45508(17) 0.0690(12) Uani 1 1 d . U . . .
H77 H 0.6700 0.5833 0.4849 0.083 Uiso 1 1 calc R U . . .
N7 N 0.60206(16) 0.5738(3) 0.39030(15) 0.0822(13) Uani 1 1 d . U . . .
N8 N 0.63347(17) 0.6183(3) 0.38710(15) 0.0902(15) Uani 1 1 d . U . . .
N9 N 0.66390(13) 0.62743(19) 0.42658(12) 0.0604(9) Uani 1 1 d . U . . .
C78 C 0.70261(15) 0.6745(2) 0.43474(15) 0.0598(10) Uani 1 1 d . U . . .
C79 C 0.74673(16) 0.6502(3) 0.45682(15) 0.0663(11) Uani 1 1 d . U . . .
H79 H 0.7514 0.6040 0.4646 0.080 Uiso 1 1 calc R U . . .
C80 C 0.78452(16) 0.6954(3) 0.46751(16) 0.0665(11) Uani 1 1 d . U . . .
C81 C 0.77646(16) 0.7629(3) 0.45588(16) 0.0666(11) Uani 1 1 d . U . . .
H81 H 0.8018 0.7934 0.4628 0.080 Uiso 1 1 calc R U . . .
C82 C 0.73145(16) 0.7866(2) 0.43409(15) 0.0631(11) Uani 1 1 d . U . . .
C83 C 0.69405(16) 0.7411(2) 0.42275(15) 0.0606(10) Uani 1 1 d . U . . .
H83 H 0.6636 0.7560 0.4072 0.073 Uiso 1 1 calc R U . . .
C84 C 0.83338(17) 0.6716(4) 0.49303(18) 0.0802(14) Uani 1 1 d . U . . .
C85 C 0.8807(3) 0.5789(5) 0.5243(3) 0.131(3) Uani 1 1 d . U . . .
H85A H 0.8833 0.5322 0.5158 0.197 Uiso 1 1 calc R U . . .
H85B H 0.8839 0.5805 0.5547 0.197 Uiso 1 1 calc R U . . .
H85C H 0.9053 0.6060 0.5195 0.197 Uiso 1 1 calc R U . . .
C86 C 0.72489(18) 0.8605(3) 0.42676(17) 0.0666(11) Uani 1 1 d . U . . .
C87 C 0.6708(3) 0.9491(3) 0.3959(3) 0.108(2) Uani 1 1 d . U . . .
H87A H 0.6903 0.9693 0.3811 0.161 Uiso 1 1 calc R U . . .
H87B H 0.6767 0.9713 0.4238 0.161 Uiso 1 1 calc R U . . .
H87C H 0.6381 0.9548 0.3784 0.161 Uiso 1 1 calc R U . . .
O5 O 0.83608(14) 0.6057(3) 0.49875(15) 0.0987(13) Uani 1 1 d . U . . .
O6 O 0.86489(14) 0.7115(3) 0.50711(16) 0.1084(15) Uani 1 1 d . U . . .
O7 O 0.68151(13) 0.87625(18) 0.40275(15) 0.0854(11) Uani 1 1 d . U . . .
O8 O 0.75562(14) 0.9014(2) 0.44208(13) 0.0836(10) Uani 1 1 d . U . . .
C1S C 0.7664(2) 0.0866(4) 0.5385(2) 0.0725(18) Uani 0.766(6) 1 d D U P C 1
H1S H 0.7422 0.1226 0.5316 0.087 Uiso 0.766(6) 1 calc R U P C 1
Cl1S Cl 0.82148(15) 0.1240(2) 0.55701(14) 0.1453(14) Uani 0.766(6) 1 d D U P C
1
Cl2S Cl 0.7601(2) 0.0342(4) 0.5793(2) 0.151(2) Uani 0.766(6) 1 d D U P C 1
Cl3S Cl 0.76206(14) 0.0417(2) 0.49148(11) 0.1058(10) Uani 0.766(6) 1 d D U P C
1
C1E C 0.7559(9) 0.0886(10) 0.5420(6) 0.0725(18) Uani 0.234(6) 1 d D U P C 2
H1E H 0.7257 0.1078 0.5419 0.087 Uiso 0.234(6) 1 calc R U P C 2
Cl1E Cl 0.7936(5) 0.1546(7) 0.5433(5) 0.1453(14) Uani 0.234(6) 1 d D U P C 2
Cl2E Cl 0.7779(10) 0.0375(15) 0.5867(7) 0.151(2) Uani 0.234(6) 1 d D U P C 2
Cl3E Cl 0.7463(5) 0.0414(8) 0.4955(4) 0.1058(10) Uani 0.234(6) 1 d D U P C 2
C2S C 0.5074(4) 0.7990(5) 0.3666(4) 0.121(3) Uani 0.705(4) 1 d D U P D 1
H2S H 0.4893 0.8004 0.3867 0.145 Uiso 0.705(4) 1 calc R U P D 1
Cl4S Cl 0.4702(2) 0.7797(4) 0.31728(19) 0.226(2) Uani 0.705(4) 1 d D U P D 1
Cl5S Cl 0.54807(19) 0.7355(4) 0.3840(3) 0.212(3) Uani 0.705(4) 1 d D U P D 1
Cl6S Cl 0.5277(2) 0.8794(2) 0.3638(2) 0.200(2) Uani 0.705(4) 1 d D U P D 1
C2E C 0.5073(8) 0.7926(10) 0.3538(6) 0.121(3) Uani 0.295(4) 1 d D U P D 2
H2E H 0.4832 0.8103 0.3652 0.145 Uiso 0.295(4) 1 calc R U P D 2
Cl4E Cl 0.4929(5) 0.7996(9) 0.2981(4) 0.226(2) Uani 0.295(4) 1 d D U P D 2
Cl5E Cl 0.5213(5) 0.7076(8) 0.3656(6) 0.212(3) Uani 0.295(4) 1 d D U P D 2
Cl6E Cl 0.5583(5) 0.8389(6) 0.3693(5) 0.200(2) Uani 0.295(4) 1 d D U P D 2
C3S C 0.8678(3) 0.5662(4) 0.7341(3) 0.127(2) Uani 1 1 d D U . E 1
H3S H 0.8398 0.5618 0.7078 0.152 Uiso 1 1 calc R U . E 1
Cl7S Cl 0.87696(14) 0.4887(2) 0.76099(17) 0.2172(17) Uani 1 1 d D U . E 1
Cl8S Cl 0.91716(15) 0.5838(3) 0.71696(16) 0.2268(18) Uani 1 1 d D U . E 1
Cl9S Cl 0.85826(14) 0.63037(19) 0.76462(11) 0.1847(13) Uani 1 1 d D U . E 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.336(7) . ?
C1 C58 1.475(8) . ?
C1 H1 0.9400 . ?
C2 C3 1.465(9) . ?
C2 C4 1.493(7) . ?
C3 N1 1.142(9) . ?
C4 C5 1.386(7) . ?
C4 C9 1.394(8) . ?
C5 C6 1.388(8) . ?
C5 H5 0.9400 . ?
C6 C7 1.409(8) . ?
C6 C14 1.463(8) . ?
C7 C8 1.380(10) . ?
C7 H7A 0.9400 . ?
C8 C9 1.414(10) . ?
C8 C10 1.529(9) . ?
C9 H9 0.9400 . ?
C10 C12 1.525(10) . ?
C10 C13 1.526(10) . ?
C10 C11 1.566(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C15 1.336(7) . ?
C14 H14 0.9400 . ?
C15 C16 1.470(9) . ?
C15 C17 1.486(7) . ?
C16 N2 1.120(9) . ?
C17 C18 1.380(7) . ?
C17 C22 1.383(8) . ?
C18 C19 1.408(7) . ?
C18 H18 0.9400 . ?
C19 C20 1.402(8) . ?
C19 C27 1.453(8) . ?
C20 C21 1.372(10) . ?
C20 H20 0.9400 . ?
C21 C22 1.409(10) . ?
C21 C23 1.526(9) . ?
C22 H22 0.9400 . ?
C23 C25 1.511(11) . ?
C23 C26 1.530(11) . ?
C23 C24 1.535(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 C28 1.351(7) . ?
C27 H27 0.9400 . ?
C28 C29 1.461(9) . ?
C28 C30 1.487(7) . ?
C29 N3 1.139(11) . ?
C30 C31 1.380(7) . ?
C30 C35 1.407(8) . ?
C31 C32 1.386(7) . ?
C31 H31 0.9400 . ?
C32 C33 1.408(8) . ?
C32 C40 1.447(8) . ?
C33 C34 1.375(10) . ?
C33 H33 0.9400 . ?
C34 C35 1.410(10) . ?
C34 C36 1.534(8) . ?
C35 H35 0.9400 . ?
C36 C39 1.510(10) . ?
C36 C37 1.528(10) . ?
C36 C38 1.535(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 C41 1.354(7) . ?
C40 H40 0.9400 . ?
C41 C42 1.462(9) . ?
C41 C43 1.490(7) . ?
C42 N4 1.141(8) . ?
C43 C44 1.383(7) . ?
C43 C48 1.391(8) . ?
C44 C45 1.397(8) . ?
C44 H44 0.9400 . ?
C45 C46 1.403(8) . ?
C45 C53 1.468(8) . ?
C46 C47 1.379(9) . ?
C46 H46 0.9400 . ?
C47 C48 1.417(10) . ?
C47 C49 1.527(9) . ?
C48 H48 0.9400 . ?
C49 C51 1.513(9) . ?
C49 C50 1.530(10) . ?
C49 C52 1.534(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 C54 1.350(7) . ?
C53 H53 0.9400 . ?
C54 C55 1.452(9) . ?
C54 C56 1.477(7) . ?
C55 N5 1.130(9) . ?
C56 C61 1.393(8) . ?
C56 C57 1.419(7) . ?
C57 C58 1.383(7) . ?
C57 H57 0.9400 . ?
C58 C59 1.405(8) . ?
C59 C60 1.378(10) . ?
C59 H59 0.9400 . ?
C60 C61 1.410(10) . ?
C60 C62 1.531(9) . ?
C61 H61 0.9400 . ?
C62 C65 1.505(10) . ?
C62 C64 1.539(11) . ?
C62 C63 1.547(11) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C1D C2D 1.321(9) . ?
C1D C4D 1.451(11) . ?
C1D H1D 0.9400 . ?
C2D C3D 1.468(11) . ?
C2D C58D 1.516(9) . ?
C3D N1D 1.142(11) . ?
C58D C59D 1.383(10) . ?
C58D C57D 1.395(9) . ?
C57D C56D 1.391(10) . ?
C57D H57D 0.9400 . ?
C56D C61D 1.412(11) . ?
C56D C53D 1.436(11) . ?
C61D C60D 1.365(12) . ?
C61D H61D 0.9400 . ?
C60D C59D 1.421(13) . ?
C60D C62D 1.534(11) . ?
C59D H59D 0.9400 . ?
C62D C64D 1.519(13) . ?
C62D C65D 1.530(12) . ?
C62D C63D 1.548(13) . ?
C63D H63D 0.9700 . ?
C63D H63E 0.9700 . ?
C63D H63F 0.9700 . ?
C64D H64D 0.9700 . ?
C64D H64E 0.9700 . ?
C64D H64F 0.9700 . ?
C65D H65D 0.9700 . ?
C65D H65E 0.9700 . ?
C65D H65F 0.9700 . ?
C53D C54D 1.341(9) . ?
C53D H53D 0.9400 . ?
C54D C55D 1.454(11) . ?
C54D C45D 1.502(9) . ?
C55D N5D 1.135(12) . ?
C45D C44D 1.376(9) . ?
C45D C46D 1.398(11) . ?
C44D C43D 1.390(10) . ?
C44D H44D 0.9400 . ?
C43D C48D 1.408(11) . ?
C43D C40D 1.464(11) . ?
C48D C47D 1.381(12) . ?
C48D H48D 0.9400 . ?
C47D C46D 1.413(13) . ?
C47D C49D 1.531(11) . ?
C46D H46D 0.9400 . ?
C49D C51D 1.518(12) . ?
C49D C50D 1.538(12) . ?
C49D C52D 1.548(12) . ?
C50D H50D 0.9700 . ?
C50D H50E 0.9700 . ?
C50D H50F 0.9700 . ?
C51D H51D 0.9700 . ?
C51D H51E 0.9700 . ?
C51D H51F 0.9700 . ?
C52D H52D 0.9700 . ?
C52D H52E 0.9700 . ?
C52D H52F 0.9700 . ?
C40D C41D 1.336(9) . ?
C40D H40D 0.9400 . ?
C41D C42D 1.459(11) . ?
C41D C32D 1.499(9) . ?
C42D N4D 1.137(11) . ?
C32D C31D 1.379(9) . ?
C32D C33D 1.401(11) . ?
C31D C30D 1.373(10) . ?
C31D H31D 0.9400 . ?
C30D C35D 1.412(11) . ?
C30D C27D 1.472(11) . ?
C35D C34D 1.367(12) . ?
C35D H35D 0.9400 . ?
C34D C33D 1.422(13) . ?
C34D C36D 1.537(10) . ?
C33D H33D 0.9400 . ?
C36D C37D 1.516(12) . ?
C36D C38D 1.536(12) . ?
C36D C39D 1.545(12) . ?
C37D H37D 0.9700 . ?
C37D H37E 0.9700 . ?
C37D H37F 0.9700 . ?
C38D H38D 0.9700 . ?
C38D H38E 0.9700 . ?
C38D H38F 0.9700 . ?
C39D H39D 0.9700 . ?
C39D H39E 0.9700 . ?
C39D H39F 0.9700 . ?
C27D C28D 1.335(9) . ?
C27D H27D 0.9400 . ?
C28D C29D 1.467(11) . ?
C28D C19D 1.493(9) . ?
C29D N3D 1.136(13) . ?
C19D C20D 1.393(10) . ?
C19D C18D 1.393(9) . ?
C18D C17D 1.382(10) . ?
C18D H18D 0.9400 . ?
C17D C22D 1.410(11) . ?
C17D C14D 1.475(12) . ?
C22D C21D 1.367(12) . ?
C22D H22D 0.9400 . ?
C21D C20D 1.412(13) . ?
C21D C23D 1.527(11) . ?
C20D H20D 0.9400 . ?
C23D C25D 1.513(13) . ?
C23D C24D 1.532(12) . ?
C23D C26D 1.551(13) . ?
C24D H24D 0.9700 . ?
C24D H24E 0.9700 . ?
C24D H24F 0.9700 . ?
C25D H25D 0.9700 . ?
C25D H25E 0.9700 . ?
C25D H25F 0.9700 . ?
C26D H26D 0.9700 . ?
C26D H26E 0.9700 . ?
C26D H26F 0.9700 . ?
C14D C15D 1.333(9) . ?
C14D H14D 0.9400 . ?
C15D C16D 1.468(11) . ?
C15D C6D 1.495(9) . ?
C16D N2D 1.124(11) . ?
C6D C5D 1.383(9) . ?
C6D C7D 1.398(10) . ?
C5D C4D 1.398(10) . ?
C5D H5D 0.9400 . ?
C4D C9D 1.408(11) . ?
C9D C8D 1.370(13) . ?
C9D H9D 0.9400 . ?
C8D C7D 1.419(13) . ?
C8D C10D 1.531(11) . ?
C7D H7D 0.9400 . ?
C10D C12D 1.519(12) . ?
C10D C13D 1.535(12) . ?
C10D C11D 1.548(12) . ?
C11D H11D 0.9700 . ?
C11D H11E 0.9700 . ?
C11D H11F 0.9700 . ?
C12D H12D 0.9700 . ?
C12D H12E 0.9700 . ?
C12D H12F 0.9700 . ?
C13D H13D 0.9700 . ?
C13D H13E 0.9700 . ?
C13D H13F 0.9700 . ?
N6 C70 1.519(5) . ?
N6 C70 1.519(5) 2_655 ?
N6 C66 1.526(5) 2_655 ?
N6 C66 1.526(5) . ?
C66 C67 1.517(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C67 C68 1.492(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C68 C69 1.494(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 C71 1.502(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C71 C72 1.514(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C72 C73 1.479(9) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
P1 O1 1.485(7) . ?
P1 O3D 1.493(12) . ?
P1 O2 1.504(8) . ?
P1 O3 1.513(8) . ?
P1 O1D 1.520(12) . ?
P1 O2D 1.528(13) . ?
P1 O4D 1.535(13) . ?
P1 O4 1.546(7) . ?
O1 C74 1.497(12) . ?
C74 C75 1.260(13) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
O1D C74D 1.614(18) . ?
C74D C75 1.675(14) . ?
C74D H74C 0.9800 . ?
C74D H74D 0.9800 . ?
C75 C76 1.493(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 H75D 0.9800 . ?
C76 N7 1.329(7) . ?
C76 C77 1.365(7) . ?
C77 N9 1.334(6) . ?
C77 H77 0.9400 . ?
N7 N8 1.323(6) . ?
N8 N9 1.324(6) . ?
N9 C78 1.447(5) . ?
C78 C83 1.366(7) . ?
C78 C79 1.376(7) . ?
C79 C80 1.400(6) . ?
C79 H79 0.9400 . ?
C80 C81 1.378(7) . ?
C80 C84 1.511(7) . ?
C81 C82 1.392(7) . ?
C81 H81 0.9400 . ?
C82 C83 1.393(6) . ?
C82 C86 1.472(7) . ?
C83 H83 0.9400 . ?
C84 O6 1.203(7) . ?
C84 O5 1.305(8) . ?
C85 O5 1.431(8) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 H85C 0.9700 . ?
C86 O8 1.206(6) . ?
C86 O7 1.323(6) . ?
C87 O7 1.467(7) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C1S Cl1S 1.738(7) . ?
C1S Cl3S 1.740(6) . ?
C1S Cl2S 1.748(7) . ?
C1S H1S 0.9900 . ?
C1E Cl2E 1.714(15) . ?
C1E Cl3E 1.719(14) . ?
C1E Cl1E 1.722(14) . ?
C1E H1E 0.9900 . ?
C2S Cl4S 1.674(10) . ?
C2S Cl6S 1.708(10) . ?
C2S Cl5S 1.711(10) . ?
C2S H2S 0.9900 . ?
C2E Cl6E 1.719(15) . ?
C2E Cl5E 1.733(15) . ?
C2E Cl4E 1.733(15) . ?
C2E H2E 0.9900 . ?
C3S Cl9S 1.694(8) . ?
C3S Cl7S 1.733(8) . ?
C3S Cl8S 1.801(8) . ?
C3S H3S 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C58 132.2(5) . . ?
C2 C1 H1 113.9 . . ?
C58 C1 H1 113.9 . . ?
C1 C2 C3 118.3(7) . . ?
C1 C2 C4 125.3(5) . . ?
C3 C2 C4 116.1(7) . . ?
N1 C3 C2 169.2(13) . . ?
C5 C4 C9 118.2(5) . . ?
C5 C4 C2 120.5(5) . . ?
C9 C4 C2 121.3(5) . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 118.5(6) . . ?
C5 C6 C14 117.0(5) . . ?
C7 C6 C14 124.5(6) . . ?
C8 C7 C6 121.8(7) . . ?
C8 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
C7 C8 C9 117.5(7) . . ?
C7 C8 C10 122.4(8) . . ?
C9 C8 C10 119.9(8) . . ?
C4 C9 C8 122.1(6) . . ?
C4 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C12 C10 C13 108.6(8) . . ?
C12 C10 C8 110.9(8) . . ?
C13 C10 C8 113.1(10) . . ?
C12 C10 C11 107.2(8) . . ?
C13 C10 C11 108.7(9) . . ?
C8 C10 C11 108.3(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C6 131.6(5) . . ?
C15 C14 H14 114.2 . . ?
C6 C14 H14 114.2 . . ?
C14 C15 C16 119.6(9) . . ?
C14 C15 C17 125.0(5) . . ?
C16 C15 C17 115.4(9) . . ?
N2 C16 C15 174(2) . . ?
C18 C17 C22 118.7(5) . . ?
C18 C17 C15 120.0(5) . . ?
C22 C17 C15 121.3(5) . . ?
C17 C18 C19 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 117.7(5) . . ?
C20 C19 C27 125.5(6) . . ?
C18 C19 C27 116.8(5) . . ?
C21 C20 C19 122.7(6) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C22 117.2(7) . . ?
C20 C21 C23 122.4(8) . . ?
C22 C21 C23 120.5(8) . . ?
C17 C22 C21 122.3(6) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C25 C23 C21 109.3(10) . . ?
C25 C23 C26 109.9(9) . . ?
C21 C23 C26 109.6(9) . . ?
C25 C23 C24 106.4(11) . . ?
C21 C23 C24 112.0(9) . . ?
C26 C23 C24 109.6(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C19 130.6(6) . . ?
C28 C27 H27 114.7 . . ?
C19 C27 H27 114.7 . . ?
C27 C28 C29 118.7(7) . . ?
C27 C28 C30 123.6(5) . . ?
C29 C28 C30 117.6(7) . . ?
N3 C29 C28 167(3) . . ?
C31 C30 C35 118.9(5) . . ?
C31 C30 C28 121.6(5) . . ?
C35 C30 C28 119.6(5) . . ?
C30 C31 C32 121.7(5) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C33 118.6(6) . . ?
C31 C32 C40 116.2(5) . . ?
C33 C32 C40 125.1(6) . . ?
C34 C33 C32 121.3(7) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 118.8(7) . . ?
C33 C34 C36 121.4(8) . . ?
C35 C34 C36 119.8(8) . . ?
C30 C35 C34 120.5(6) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C39 C36 C37 110.4(8) . . ?
C39 C36 C34 109.5(8) . . ?
C37 C36 C34 110.0(9) . . ?
C39 C36 C38 106.9(10) . . ?
C37 C36 C38 108.2(10) . . ?
C34 C36 C38 111.8(10) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C32 132.6(5) . . ?
C41 C40 H40 113.7 . . ?
C32 C40 H40 113.7 . . ?
C40 C41 C42 118.9(8) . . ?
C40 C41 C43 123.8(5) . . ?
C42 C41 C43 117.2(8) . . ?
N4 C42 C41 171.1(15) . . ?
C44 C43 C48 118.7(5) . . ?
C44 C43 C41 121.4(5) . . ?
C48 C43 C41 119.8(5) . . ?
C43 C44 C45 121.7(5) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C46 118.2(5) . . ?
C44 C45 C53 115.8(5) . . ?
C46 C45 C53 126.0(6) . . ?
C47 C46 C45 122.1(7) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 C47 C48 117.8(7) . . ?
C46 C47 C49 121.7(8) . . ?
C48 C47 C49 120.4(8) . . ?
C43 C48 C47 121.4(6) . . ?
C43 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C51 C49 C47 111.5(9) . . ?
C51 C49 C50 107.6(10) . . ?
C47 C49 C50 111.9(10) . . ?
C51 C49 C52 109.3(9) . . ?
C47 C49 C52 107.4(9) . . ?
C50 C49 C52 109.1(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C45 131.2(6) . . ?
C54 C53 H53 114.4 . . ?
C45 C53 H53 114.4 . . ?
C53 C54 C55 118.2(7) . . ?
C53 C54 C56 124.1(5) . . ?
C55 C54 C56 117.6(7) . . ?
N5 C55 C54 169(2) . . ?
C61 C56 C57 117.6(5) . . ?
C61 C56 C54 120.8(5) . . ?
C57 C56 C54 121.6(5) . . ?
C58 C57 C56 121.1(5) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C59 119.3(6) . . ?
C57 C58 C1 116.1(5) . . ?
C59 C58 C1 124.6(6) . . ?
C60 C59 C58 121.5(7) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C59 C60 C61 118.1(6) . . ?
C59 C60 C62 124.1(8) . . ?
C61 C60 C62 117.7(8) . . ?
C56 C61 C60 122.2(6) . . ?
C56 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
C65 C62 C60 114.7(8) . . ?
C65 C62 C64 108.5(9) . . ?
C60 C62 C64 108.4(9) . . ?
C65 C62 C63 110.2(10) . . ?
C60 C62 C63 108.7(10) . . ?
C64 C62 C63 105.9(9) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C2D C1D C4D 131.5(7) . . ?
C2D C1D H1D 114.3 . . ?
C4D C1D H1D 114.3 . . ?
C1D C2D C3D 118.4(10) . . ?
C1D C2D C58D 124.7(7) . . ?
C3D C2D C58D 116.7(10) . . ?
N1D C3D C2D 164(2) . . ?
C59D C58D C57D 118.5(7) . . ?
C59D C58D C2D 120.7(7) . . ?
C57D C58D C2D 120.8(7) . . ?
C56D C57D C58D 121.8(7) . . ?
C56D C57D H57D 119.1 . . ?
C58D C57D H57D 119.1 . . ?
C57D C56D C61D 117.7(8) . . ?
C57D C56D C53D 116.8(8) . . ?
C61D C56D C53D 125.5(9) . . ?
C60D C61D C56D 122.4(9) . . ?
C60D C61D H61D 118.8 . . ?
C56D C61D H61D 118.8 . . ?
C61D C60D C59D 118.0(9) . . ?
C61D C60D C62D 124.0(11) . . ?
C59D C60D C62D 117.9(11) . . ?
C58D C59D C60D 121.4(8) . . ?
C58D C59D H59D 119.3 . . ?
C60D C59D H59D 119.3 . . ?
C64D C62D C65D 114.5(12) . . ?
C64D C62D C60D 109.1(13) . . ?
C65D C62D C60D 108.1(11) . . ?
C64D C62D C63D 106.4(13) . . ?
C65D C62D C63D 107.0(13) . . ?
C60D C62D C63D 111.9(13) . . ?
C62D C63D H63D 109.5 . . ?
C62D C63D H63E 109.5 . . ?
H63D C63D H63E 109.5 . . ?
C62D C63D H63F 109.5 . . ?
H63D C63D H63F 109.5 . . ?
H63E C63D H63F 109.5 . . ?
C62D C64D H64D 109.5 . . ?
C62D C64D H64E 109.5 . . ?
H64D C64D H64E 109.5 . . ?
C62D C64D H64F 109.5 . . ?
H64D C64D H64F 109.5 . . ?
H64E C64D H64F 109.5 . . ?
C62D C65D H65D 109.5 . . ?
C62D C65D H65E 109.5 . . ?
H65D C65D H65E 109.5 . . ?
C62D C65D H65F 109.5 . . ?
H65D C65D H65F 109.5 . . ?
H65E C65D H65F 109.5 . . ?
C54D C53D C56D 132.1(8) . . ?
C54D C53D H53D 114.0 . . ?
C56D C53D H53D 114.0 . . ?
C53D C54D C55D 116.7(11) . . ?
C53D C54D C45D 124.8(7) . . ?
C55D C54D C45D 118.4(10) . . ?
N5D C55D C54D 166(3) . . ?
C44D C45D C46D 117.8(7) . . ?
C44D C45D C54D 121.8(7) . . ?
C46D C45D C54D 120.3(7) . . ?
C45D C44D C43D 123.1(7) . . ?
C45D C44D H44D 118.5 . . ?
C43D C44D H44D 118.5 . . ?
C44D C43D C48D 117.6(8) . . ?
C44D C43D C40D 116.8(8) . . ?
C48D C43D C40D 125.6(8) . . ?
C47D C48D C43D 121.8(9) . . ?
C47D C48D H48D 119.1 . . ?
C43D C48D H48D 119.1 . . ?
C48D C47D C46D 118.0(9) . . ?
C48D C47D C49D 124.2(12) . . ?
C46D C47D C49D 117.2(11) . . ?
C45D C46D C47D 121.7(9) . . ?
C45D C46D H46D 119.2 . . ?
C47D C46D H46D 119.2 . . ?
C51D C49D C47D 113.7(13) . . ?
C51D C49D C50D 108.6(14) . . ?
C47D C49D C50D 111.1(14) . . ?
C51D C49D C52D 109.6(13) . . ?
C47D C49D C52D 106.8(13) . . ?
C50D C49D C52D 106.9(13) . . ?
C49D C50D H50D 109.5 . . ?
C49D C50D H50E 109.5 . . ?
H50D C50D H50E 109.5 . . ?
C49D C50D H50F 109.5 . . ?
H50D C50D H50F 109.5 . . ?
H50E C50D H50F 109.5 . . ?
C49D C51D H51D 109.5 . . ?
C49D C51D H51E 109.5 . . ?
H51D C51D H51E 109.5 . . ?
C49D C51D H51F 109.5 . . ?
H51D C51D H51F 109.5 . . ?
H51E C51D H51F 109.5 . . ?
C49D C52D H52D 109.5 . . ?
C49D C52D H52E 109.5 . . ?
H52D C52D H52E 109.5 . . ?
C49D C52D H52F 109.5 . . ?
H52D C52D H52F 109.5 . . ?
H52E C52D H52F 109.5 . . ?
C41D C40D C43D 131.3(8) . . ?
C41D C40D H40D 114.4 . . ?
C43D C40D H40D 114.4 . . ?
C40D C41D C42D 118.5(12) . . ?
C40D C41D C32D 122.6(7) . . ?
C42D C41D C32D 118.9(12) . . ?
N4D C42D C41D 170(2) . . ?
C31D C32D C33D 117.1(8) . . ?
C31D C32D C41D 122.3(7) . . ?
C33D C32D C41D 120.6(8) . . ?
C30D C31D C32D 122.5(7) . . ?
C30D C31D H31D 118.7 . . ?
C32D C31D H31D 118.7 . . ?
C31D C30D C35D 119.2(8) . . ?
C31D C30D C27D 116.6(8) . . ?
C35D C30D C27D 124.2(9) . . ?
C34D C35D C30D 121.0(9) . . ?
C34D C35D H35D 119.5 . . ?
C30D C35D H35D 119.5 . . ?
C35D C34D C33D 117.4(10) . . ?
C35D C34D C36D 122.4(11) . . ?
C33D C34D C36D 119.6(11) . . ?
C32D C33D C34D 122.1(9) . . ?
C32D C33D H33D 119.0 . . ?
C34D C33D H33D 119.0 . . ?
C37D C36D C38D 109.0(14) . . ?
C37D C36D C34D 109.5(13) . . ?
C38D C36D C34D 108.8(13) . . ?
C37D C36D C39D 109.5(11) . . ?
C38D C36D C39D 106.3(13) . . ?
C34D C36D C39D 113.6(12) . . ?
C36D C37D H37D 109.5 . . ?
C36D C37D H37E 109.5 . . ?
H37D C37D H37E 109.5 . . ?
C36D C37D H37F 109.5 . . ?
H37D C37D H37F 109.5 . . ?
H37E C37D H37F 109.5 . . ?
C36D C38D H38D 109.5 . . ?
C36D C38D H38E 109.5 . . ?
H38D C38D H38E 109.5 . . ?
C36D C38D H38F 109.5 . . ?
H38D C38D H38F 109.5 . . ?
H38E C38D H38F 109.5 . . ?
C36D C39D H39D 109.5 . . ?
C36D C39D H39E 109.5 . . ?
H39D C39D H39E 109.5 . . ?
C36D C39D H39F 109.5 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C28D C27D C30D 130.1(8) . . ?
C28D C27D H27D 114.9 . . ?
C30D C27D H27D 114.9 . . ?
C27D C28D C29D 118.9(11) . . ?
C27D C28D C19D 123.8(7) . . ?
C29D C28D C19D 117.1(11) . . ?
N3D C29D C28D 165(4) . . ?
C20D C19D C18D 117.1(7) . . ?
C20D C19D C28D 120.9(8) . . ?
C18D C19D C28D 121.9(7) . . ?
C17D C18D C19D 122.9(7) . . ?
C17D C18D H18D 118.5 . . ?
C19D C18D H18D 118.5 . . ?
C18D C17D C22D 117.9(8) . . ?
C18D C17D C14D 116.0(8) . . ?
C22D C17D C14D 126.1(9) . . ?
C21D C22D C17D 121.6(9) . . ?
C21D C22D H22D 119.2 . . ?
C17D C22D H22D 119.2 . . ?
C22D C21D C20D 118.6(9) . . ?
C22D C21D C23D 125.2(11) . . ?
C20D C21D C23D 116.1(11) . . ?
C19D C20D C21D 121.8(9) . . ?
C19D C20D H20D 119.1 . . ?
C21D C20D H20D 119.1 . . ?
C25D C23D C21D 115.5(11) . . ?
C25D C23D C24D 109.0(12) . . ?
C21D C23D C24D 109.1(14) . . ?
C25D C23D C26D 107.6(12) . . ?
C21D C23D C26D 105.5(13) . . ?
C24D C23D C26D 109.9(14) . . ?
C23D C24D H24D 109.5 . . ?
C23D C24D H24E 109.5 . . ?
H24D C24D H24E 109.5 . . ?
C23D C24D H24F 109.5 . . ?
H24D C24D H24F 109.5 . . ?
H24E C24D H24F 109.5 . . ?
C23D C25D H25D 109.5 . . ?
C23D C25D H25E 109.5 . . ?
H25D C25D H25E 109.5 . . ?
C23D C25D H25F 109.5 . . ?
H25D C25D H25F 109.5 . . ?
H25E C25D H25F 109.5 . . ?
C23D C26D H26D 109.5 . . ?
C23D C26D H26E 109.5 . . ?
H26D C26D H26E 109.5 . . ?
C23D C26D H26F 109.5 . . ?
H26D C26D H26F 109.5 . . ?
H26E C26D H26F 109.5 . . ?
C15D C14D C17D 131.2(8) . . ?
C15D C14D H14D 114.4 . . ?
C17D C14D H14D 114.4 . . ?
C14D C15D C16D 119.0(12) . . ?
C14D C15D C6D 124.9(7) . . ?
C16D C15D C6D 116.2(12) . . ?
N2D C16D C15D 174(4) . . ?
C5D C6D C7D 117.9(8) . . ?
C5D C6D C15D 120.6(7) . . ?
C7D C6D C15D 121.3(8) . . ?
C6D C5D C4D 122.6(7) . . ?
C6D C5D H5D 118.7 . . ?
C4D C5D H5D 118.7 . . ?
C5D C4D C9D 118.3(8) . . ?
C5D C4D C1D 117.6(8) . . ?
C9D C4D C1D 124.2(9) . . ?
C8D C9D C4D 120.6(10) . . ?
C8D C9D H9D 119.7 . . ?
C4D C9D H9D 119.7 . . ?
C9D C8D C7D 119.8(9) . . ?
C9D C8D C10D 124.0(11) . . ?
C7D C8D C10D 116.2(11) . . ?
C6D C7D C8D 120.6(9) . . ?
C6D C7D H7D 119.7 . . ?
C8D C7D H7D 119.7 . . ?
C12D C10D C8D 113.9(12) . . ?
C12D C10D C13D 110.7(12) . . ?
C8D C10D C13D 107.0(12) . . ?
C12D C10D C11D 110.9(11) . . ?
C8D C10D C11D 107.8(14) . . ?
C13D C10D C11D 106.2(13) . . ?
C10D C11D H11D 109.5 . . ?
C10D C11D H11E 109.5 . . ?
H11D C11D H11E 109.5 . . ?
C10D C11D H11F 109.5 . . ?
H11D C11D H11F 109.5 . . ?
H11E C11D H11F 109.5 . . ?
C10D C12D H12D 109.5 . . ?
C10D C12D H12E 109.5 . . ?
H12D C12D H12E 109.5 . . ?
C10D C12D H12F 109.5 . . ?
H12D C12D H12F 109.5 . . ?
H12E C12D H12F 109.5 . . ?
C10D C13D H13D 109.5 . . ?
C10D C13D H13E 109.5 . . ?
H13D C13D H13E 109.5 . . ?
C10D C13D H13F 109.5 . . ?
H13D C13D H13F 109.5 . . ?
H13E C13D H13F 109.5 . . ?
C70 N6 C70 111.3(5) . 2_655 ?
C70 N6 C66 105.6(2) . 2_655 ?
C70 N6 C66 111.0(2) 2_655 2_655 ?
C70 N6 C66 111.0(2) . . ?
C70 N6 C66 105.6(2) 2_655 . ?
C66 N6 C66 112.4(5) 2_655 . ?
C67 C66 N6 116.5(4) . . ?
C67 C66 H66A 108.2 . . ?
N6 C66 H66A 108.2 . . ?
C67 C66 H66B 108.2 . . ?
N6 C66 H66B 108.2 . . ?
H66A C66 H66B 107.3 . . ?
C68 C67 C66 109.9(4) . . ?
C68 C67 H67A 109.7 . . ?
C66 C67 H67A 109.7 . . ?
C68 C67 H67B 109.7 . . ?
C66 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
C67 C68 C69 116.8(6) . . ?
C67 C68 H68A 108.1 . . ?
C69 C68 H68A 108.1 . . ?
C67 C68 H68B 108.1 . . ?
C69 C68 H68B 108.1 . . ?
H68A C68 H68B 107.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N6 117.2(3) . . ?
C71 C70 H70A 108.0 . . ?
N6 C70 H70A 108.0 . . ?
C71 C70 H70B 108.0 . . ?
N6 C70 H70B 108.0 . . ?
H70A C70 H70B 107.2 . . ?
C70 C71 C72 110.4(4) . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C73 C72 C71 114.5(5) . . ?
C73 C72 H72A 108.6 . . ?
C71 C72 H72A 108.6 . . ?
C73 C72 H72B 108.6 . . ?
C71 C72 H72B 108.6 . . ?
H72A C72 H72B 107.6 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O1 P1 O2 112.3(6) . . ?
O1 P1 O3 105.1(5) . . ?
O2 P1 O3 112.5(6) . . ?
O3D P1 O1D 114.2(12) . . ?
O3D P1 O2D 114.9(14) . . ?
O1D P1 O2D 111.9(13) . . ?
O3D P1 O4D 108.8(12) . . ?
O1D P1 O4D 103.4(10) . . ?
O2D P1 O4D 102.1(12) . . ?
O1 P1 O4 111.4(5) . . ?
O2 P1 O4 107.3(6) . . ?
O3 P1 O4 108.1(6) . . ?
P1 O1 C74 118.9(7) . . ?
C75 C74 O1 110.4(10) . . ?
C75 C74 H74A 109.6 . . ?
O1 C74 H74A 109.6 . . ?
C75 C74 H74B 109.6 . . ?
O1 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
P1 O1D C74D 111.2(12) . . ?
O1D C74D C75 89.5(10) . . ?
O1D C74D H74C 113.7 . . ?
C75 C74D H74C 113.7 . . ?
O1D C74D H74D 113.7 . . ?
C75 C74D H74D 113.7 . . ?
H74C C74D H74D 111.0 . . ?
C74 C75 C76 112.6(7) . . ?
C76 C75 C74D 108.1(5) . . ?
C74 C75 H75A 109.1 . . ?
C76 C75 H75A 109.1 . . ?
C74 C75 H75B 109.1 . . ?
C76 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C76 C75 H75C 110.1 . . ?
C74D C75 H75C 110.1 . . ?
C76 C75 H75D 110.1 . . ?
C74D C75 H75D 110.1 . . ?
H75C C75 H75D 108.4 . . ?
N7 C76 C77 108.4(4) . . ?
N7 C76 C75 121.8(5) . . ?
C77 C76 C75 129.6(5) . . ?
N9 C77 C76 105.1(4) . . ?
N9 C77 H77 127.5 . . ?
C76 C77 H77 127.5 . . ?
N8 N7 C76 108.7(4) . . ?
N7 N8 N9 107.3(4) . . ?
N8 N9 C77 110.5(4) . . ?
N8 N9 C78 121.6(4) . . ?
C77 N9 C78 127.9(4) . . ?
C83 C78 C79 122.7(4) . . ?
C83 C78 N9 119.6(4) . . ?
C79 C78 N9 117.6(4) . . ?
C78 C79 C80 118.9(5) . . ?
C78 C79 H79 120.6 . . ?
C80 C79 H79 120.6 . . ?
C81 C80 C79 119.2(5) . . ?
C81 C80 C84 120.0(5) . . ?
C79 C80 C84 120.8(5) . . ?
C80 C81 C82 121.0(4) . . ?
C80 C81 H81 119.5 . . ?
C82 C81 H81 119.5 . . ?
C81 C82 C83 119.6(5) . . ?
C81 C82 C86 117.9(4) . . ?
C83 C82 C86 122.3(5) . . ?
C78 C83 C82 118.6(4) . . ?
C78 C83 H83 120.7 . . ?
C82 C83 H83 120.7 . . ?
O6 C84 O5 126.0(6) . . ?
O6 C84 C80 121.1(6) . . ?
O5 C84 C80 112.9(5) . . ?
O5 C85 H85A 109.5 . . ?
O5 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O5 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O8 C86 O7 124.5(5) . . ?
O8 C86 C82 123.1(5) . . ?
O7 C86 C82 112.4(4) . . ?
O7 C87 H87A 109.5 . . ?
O7 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O7 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C84 O5 C85 116.7(6) . . ?
C86 O7 C87 116.4(5) . . ?
Cl1S C1S Cl3S 107.4(3) . . ?
Cl1S C1S Cl2S 108.8(5) . . ?
Cl3S C1S Cl2S 112.6(5) . . ?
Cl1S C1S H1S 109.3 . . ?
Cl3S C1S H1S 109.3 . . ?
Cl2S C1S H1S 109.3 . . ?
Cl2E C1E Cl3E 110.0(15) . . ?
Cl2E C1E Cl1E 110.7(15) . . ?
Cl3E C1E Cl1E 110.0(13) . . ?
Cl2E C1E H1E 108.7 . . ?
Cl3E C1E H1E 108.7 . . ?
Cl1E C1E H1E 108.7 . . ?
Cl4S C2S Cl6S 107.2(7) . . ?
Cl4S C2S Cl5S 109.4(7) . . ?
Cl6S C2S Cl5S 117.3(7) . . ?
Cl4S C2S H2S 107.5 . . ?
Cl6S C2S H2S 107.5 . . ?
Cl5S C2S H2S 107.5 . . ?
Cl6E C2E Cl5E 108.4(13) . . ?
Cl6E C2E Cl4E 98.7(12) . . ?
Cl5E C2E Cl4E 105.5(14) . . ?
Cl6E C2E H2E 114.3 . . ?
Cl5E C2E H2E 114.3 . . ?
Cl4E C2E H2E 114.3 . . ?
Cl9S C3S Cl7S 112.5(5) . . ?
Cl9S C3S Cl8S 111.6(5) . . ?
Cl7S C3S Cl8S 108.7(4) . . ?
Cl9S C3S H3S 108.0 . . ?
Cl7S C3S H3S 108.0 . . ?
Cl8S C3S H3S 108.0 . . ?

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
C58 C1 C2 C3 -1.4(15) . . . . ?
C58 C1 C2 C4 -175.2(7) . . . . ?
C1 C2 C3 N1 141(11) . . . . ?
C4 C2 C3 N1 -44(12) . . . . ?
C1 C2 C4 C5 7.0(11) . . . . ?
C3 C2 C4 C5 -166.9(11) . . . . ?
C1 C2 C4 C9 -174.7(9) . . . . ?
C3 C2 C4 C9 11.3(15) . . . . ?
C9 C4 C5 C6 -1.9(11) . . . . ?
C2 C4 C5 C6 176.4(6) . . . . ?
C4 C5 C6 C7 2.9(11) . . . . ?
C4 C5 C6 C14 -176.1(6) . . . . ?
C5 C6 C7 C8 -2.7(18) . . . . ?
C14 C6 C7 C8 176.3(13) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C6 C7 C8 C10 -173.9(13) . . . . ?
C5 C4 C9 C8 0.7(18) . . . . ?
C2 C4 C9 C8 -177.6(13) . . . . ?
C7 C8 C9 C4 0(2) . . . . ?
C10 C8 C9 C4 175.0(13) . . . . ?
C7 C8 C10 C12 -175.6(16) . . . . ?
C9 C8 C10 C12 9(2) . . . . ?
C7 C8 C10 C13 -53(2) . . . . ?
C9 C8 C10 C13 131.4(16) . . . . ?
C7 C8 C10 C11 67.1(19) . . . . ?
C9 C8 C10 C11 -108.1(17) . . . . ?
C5 C6 C14 C15 162.6(7) . . . . ?
C7 C6 C14 C15 -16.4(13) . . . . ?
C6 C14 C15 C16 3(3) . . . . ?
C6 C14 C15 C17 -173.6(7) . . . . ?
C14 C15 C17 C18 11.2(11) . . . . ?
C16 C15 C17 C18 -166(3) . . . . ?
C14 C15 C17 C22 -168.7(9) . . . . ?
C16 C15 C17 C22 15(3) . . . . ?
C22 C17 C18 C19 -1.8(11) . . . . ?
C15 C17 C18 C19 178.4(6) . . . . ?
C17 C18 C19 C20 3.0(11) . . . . ?
C17 C18 C19 C27 -178.1(6) . . . . ?
C18 C19 C20 C21 -1.0(17) . . . . ?
C27 C19 C20 C21 -179.8(13) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C19 C20 C21 C23 179.1(13) . . . . ?
C18 C17 C22 C21 -1.3(18) . . . . ?
C15 C17 C22 C21 178.5(13) . . . . ?
C20 C21 C22 C17 3(2) . . . . ?
C23 C21 C22 C17 -177.8(13) . . . . ?
C20 C21 C23 C25 89.1(18) . . . . ?
C22 C21 C23 C25 -89.8(18) . . . . ?
C20 C21 C23 C26 -150.4(16) . . . . ?
C22 C21 C23 C26 30.6(19) . . . . ?
C20 C21 C23 C24 -29(2) . . . . ?
C22 C21 C23 C24 152.5(17) . . . . ?
C20 C19 C27 C28 -20.0(13) . . . . ?
C18 C19 C27 C28 161.2(7) . . . . ?
C19 C27 C28 C29 7(2) . . . . ?
C19 C27 C28 C30 -175.8(6) . . . . ?
C27 C28 C29 N3 -133(11) . . . . ?
C30 C28 C29 N3 49(13) . . . . ?
C27 C28 C30 C31 19.2(11) . . . . ?
C29 C28 C30 C31 -163.7(19) . . . . ?
C27 C28 C30 C35 -160.8(8) . . . . ?
C29 C28 C30 C35 16(2) . . . . ?
C35 C30 C31 C32 1.2(11) . . . . ?
C28 C30 C31 C32 -178.8(6) . . . . ?
C30 C31 C32 C33 1.0(12) . . . . ?
C30 C31 C32 C40 179.4(6) . . . . ?
C31 C32 C33 C34 -4.2(19) . . . . ?
C40 C32 C33 C34 177.4(12) . . . . ?
C32 C33 C34 C35 5(2) . . . . ?
C32 C33 C34 C36 -175.0(13) . . . . ?
C31 C30 C35 C34 -0.2(16) . . . . ?
C28 C30 C35 C34 179.8(11) . . . . ?
C33 C34 C35 C30 -3(2) . . . . ?
C36 C34 C35 C30 177.2(12) . . . . ?
C33 C34 C36 C39 -163.7(15) . . . . ?
C35 C34 C36 C39 16.2(18) . . . . ?
C33 C34 C36 C37 74.9(17) . . . . ?
C35 C34 C36 C37 -105.3(15) . . . . ?
C33 C34 C36 C38 -45(2) . . . . ?
C35 C34 C36 C38 134.5(15) . . . . ?
C31 C32 C40 C41 170.2(7) . . . . ?
C33 C32 C40 C41 -11.4(14) . . . . ?
C32 C40 C41 C42 2(2) . . . . ?
C32 C40 C41 C43 179.7(7) . . . . ?
C40 C41 C43 C44 4.9(11) . . . . ?
C42 C41 C43 C44 -177.0(17) . . . . ?
C40 C41 C43 C48 -175.8(8) . . . . ?
C42 C41 C43 C48 2.3(19) . . . . ?
C48 C43 C44 C45 -0.1(11) . . . . ?
C41 C43 C44 C45 179.2(6) . . . . ?
C43 C44 C45 C46 -0.1(11) . . . . ?
C43 C44 C45 C53 -179.5(6) . . . . ?
C44 C45 C46 C47 0.6(17) . . . . ?
C53 C45 C46 C47 180.0(13) . . . . ?
C45 C46 C47 C48 -1(2) . . . . ?
C45 C46 C47 C49 178.1(13) . . . . ?
C44 C43 C48 C47 -0.2(17) . . . . ?
C41 C43 C48 C47 -179.5(13) . . . . ?
C46 C47 C48 C43 1(2) . . . . ?
C49 C47 C48 C43 -178.3(12) . . . . ?
C46 C47 C49 C51 -158.6(18) . . . . ?
C48 C47 C49 C51 20.3(19) . . . . ?
C46 C47 C49 C50 -38(2) . . . . ?
C48 C47 C49 C50 140.9(17) . . . . ?
C46 C47 C49 C52 81.8(19) . . . . ?
C48 C47 C49 C52 -99.4(17) . . . . ?
C44 C45 C53 C54 171.2(7) . . . . ?
C46 C45 C53 C54 -8.2(13) . . . . ?
C45 C53 C54 C55 -2(2) . . . . ?
C45 C53 C54 C56 -178.5(7) . . . . ?
C53 C54 C55 N5 148(15) . . . . ?
C56 C54 C55 N5 -35(17) . . . . ?
C53 C54 C56 C61 -179.2(9) . . . . ?
C55 C54 C56 C61 5(2) . . . . ?
C53 C54 C56 C57 0.7(11) . . . . ?
C55 C54 C56 C57 -175.5(18) . . . . ?
C61 C56 C57 C58 -2.2(11) . . . . ?
C54 C56 C57 C58 177.9(6) . . . . ?
C56 C57 C58 C59 3.1(10) . . . . ?
C56 C57 C58 C1 -176.5(6) . . . . ?
C2 C1 C58 C57 165.6(7) . . . . ?
C2 C1 C58 C59 -13.9(12) . . . . ?
C57 C58 C59 C60 -4.0(16) . . . . ?
C1 C58 C59 C60 175.5(12) . . . . ?
C58 C59 C60 C61 4(2) . . . . ?
C58 C59 C60 C62 -177.8(13) . . . . ?
C57 C56 C61 C60 2.3(17) . . . . ?
C54 C56 C61 C60 -177.8(12) . . . . ?
C59 C60 C61 C56 -3(2) . . . . ?
C62 C60 C61 C56 178.5(12) . . . . ?
C59 C60 C62 C65 11(2) . . . . ?
C61 C60 C62 C65 -170.5(15) . . . . ?
C59 C60 C62 C64 132.7(17) . . . . ?
C61 C60 C62 C64 -49.1(18) . . . . ?
C59 C60 C62 C63 -112.6(17) . . . . ?
C61 C60 C62 C63 65.6(17) . . . . ?
C4D C1D C2D C3D -10(2) . . . . ?
C4D C1D C2D C58D 174.6(10) . . . . ?
C1D C2D C3D N1D 134(11) . . . . ?
C58D C2D C3D N1D -50(13) . . . . ?
C1D C2D C58D C59D 170.9(13) . . . . ?
C3D C2D C58D C59D -4(2) . . . . ?
C1D C2D C58D C57D -11.6(16) . . . . ?
C3D C2D C58D C57D 173.2(17) . . . . ?
C59D C58D C57D C56D 0.4(16) . . . . ?
C2D C58D C57D C56D -177.1(9) . . . . ?
C58D C57D C56D C61D -1.9(16) . . . . ?
C58D C57D C56D C53D 179.0(8) . . . . ?
C57D C56D C61D C60D 0(3) . . . . ?
C53D C56D C61D C60D 179.4(18) . . . . ?
C56D C61D C60D C59D 3(3) . . . . ?
C56D C61D C60D C62D 177.7(19) . . . . ?
C57D C58D C59D C60D 3(2) . . . . ?
C2D C58D C59D C60D -179.8(17) . . . . ?
C61D C60D C59D C58D -4(3) . . . . ?
C62D C60D C59D C58D -179.7(17) . . . . ?
C61D C60D C62D C64D -79(3) . . . . ?
C59D C60D C62D C64D 96(2) . . . . ?
C61D C60D C62D C65D 156(2) . . . . ?
C59D C60D C62D C65D -29(3) . . . . ?
C61D C60D C62D C63D 38(3) . . . . ?
C59D C60D C62D C63D -147(2) . . . . ?
C57D C56D C53D C54D -170.2(11) . . . . ?
C61D C56D C53D C54D 11(2) . . . . ?
C56D C53D C54D C55D -6(3) . . . . ?
C56D C53D C54D C45D 176.1(10) . . . . ?
C53D C54D C55D N5D 151(19) . . . . ?
C45D C54D C55D N5D -31(21) . . . . ?
C53D C54D C45D C44D -6.3(17) . . . . ?
C55D C54D C45D C44D 176(3) . . . . ?
C53D C54D C45D C46D 170.7(14) . . . . ?
C55D C54D C45D C46D -7(3) . . . . ?
C46D C45D C44D C43D 3.9(17) . . . . ?
C54D C45D C44D C43D -179.1(9) . . . . ?
C45D C44D C43D C48D -3.5(16) . . . . ?
C45D C44D C43D C40D 177.7(9) . . . . ?
C44D C43D C48D C47D 1(2) . . . . ?
C40D C43D C48D C47D 179.4(19) . . . . ?
C43D C48D C47D C46D 1(4) . . . . ?
C43D C48D C47D C49D 171.3(18) . . . . ?
C44D C45D C46D C47D -2(3) . . . . ?
C54D C45D C46D C47D -178.7(19) . . . . ?
C48D C47D C46D C45D -1(4) . . . . ?
C49D C47D C46D C45D -171.7(18) . . . . ?
C48D C47D C49D C51D 19(3) . . . . ?
C46D C47D C49D C51D -171(2) . . . . ?
C48D C47D C49D C50D 141(3) . . . . ?
C46D C47D C49D C50D -49(3) . . . . ?
C48D C47D C49D C52D -102(3) . . . . ?
C46D C47D C49D C52D 68(3) . . . . ?
C44D C43D C40D C41D -167.9(10) . . . . ?
C48D C43D C40D C41D 13.5(18) . . . . ?
C43D C40D C41D C42D -2(3) . . . . ?
C43D C40D C41D C32D 177.5(9) . . . . ?
C40D C41D C32D C31D -11.2(16) . . . . ?
C42D C41D C32D C31D 169(3) . . . . ?
C40D C41D C32D C33D 167.0(15) . . . . ?
C42D C41D C32D C33D -13(3) . . . . ?
C33D C32D C31D C30D 0.3(18) . . . . ?
C41D C32D C31D C30D 178.6(9) . . . . ?
C32D C31D C30D C35D -0.4(16) . . . . ?
C32D C31D C30D C27D -179.3(9) . . . . ?
C31D C30D C35D C34D -5(2) . . . . ?
C27D C30D C35D C34D 173.8(17) . . . . ?
C30D C35D C34D C33D 10(3) . . . . ?
C30D C35D C34D C36D -178.6(18) . . . . ?
C31D C32D C33D C34D 5(3) . . . . ?
C41D C32D C33D C34D -173.3(19) . . . . ?
C35D C34D C33D C32D -10(3) . . . . ?
C36D C34D C33D C32D 178.2(19) . . . . ?
C35D C34D C36D C37D -87(2) . . . . ?
C33D C34D C36D C37D 85(2) . . . . ?
C35D C34D C36D C38D 154(2) . . . . ?
C33D C34D C36D C38D -34(3) . . . . ?
C35D C34D C36D C39D 36(3) . . . . ?
C33D C34D C36D C39D -153(2) . . . . ?
C31D C30D C27D C28D -164.7(10) . . . . ?
C35D C30D C27D C28D 16.5(18) . . . . ?
C30D C27D C28D C29D 6(3) . . . . ?
C30D C27D C28D C19D 179.9(9) . . . . ?
C27D C28D C29D N3D -140(15) . . . . ?
C19D C28D C29D N3D 45(17) . . . . ?
C27D C28D C19D C20D 173.3(13) . . . . ?
C29D C28D C19D C20D -12(3) . . . . ?
C27D C28D C19D C18D -6.3(16) . . . . ?
C29D C28D C19D C18D 168(3) . . . . ?
C20D C19D C18D C17D 2.4(16) . . . . ?
C28D C19D C18D C17D -178.0(9) . . . . ?
C19D C18D C17D C22D -1.7(17) . . . . ?
C19D C18D C17D C14D 177.6(8) . . . . ?
C18D C17D C22D C21D 1(3) . . . . ?
C14D C17D C22D C21D -178.2(18) . . . . ?
C17D C22D C21D C20D -1(4) . . . . ?
C17D C22D C21D C23D 175(2) . . . . ?
C18D C19D C20D C21D -3(2) . . . . ?
C28D C19D C20D C21D 177.9(18) . . . . ?
C22D C21D C20D C19D 2(3) . . . . ?
C23D C21D C20D C19D -174.5(18) . . . . ?
C22D C21D C23D C25D 1(3) . . . . ?
C20D C21D C23D C25D 177(2) . . . . ?
C22D C21D C23D C24D 124(3) . . . . ?
C20D C21D C23D C24D -60(2) . . . . ?
C22D C21D C23D C26D -118(3) . . . . ?
C20D C21D C23D C26D 58(2) . . . . ?
C18D C17D C14D C15D -163.6(10) . . . . ?
C22D C17D C14D C15D 15.6(19) . . . . ?
C17D C14D C15D C16D -4(4) . . . . ?
C17D C14D C15D C6D 176.3(10) . . . . ?
C14D C15D C6D C5D -10.2(16) . . . . ?
C16D C15D C6D C5D 170(4) . . . . ?
C14D C15D C6D C7D 175.2(13) . . . . ?
C16D C15D C6D C7D -5(4) . . . . ?
C7D C6D C5D C4D 1.1(17) . . . . ?
C15D C6D C5D C4D -173.6(9) . . . . ?
C6D C5D C4D C9D -3.7(17) . . . . ?
C6D C5D C4D C1D 176.2(9) . . . . ?
C2D C1D C4D C5D -165.1(11) . . . . ?
C2D C1D C4D C9D 14.8(19) . . . . ?
C5D C4D C9D C8D 3(3) . . . . ?
C1D C4D C9D C8D -176.5(19) . . . . ?
C4D C9D C8D C7D -1(4) . . . . ?
C4D C9D C8D C10D 179(2) . . . . ?
C5D C6D C7D C8D 2(3) . . . . ?
C15D C6D C7D C8D 176.5(18) . . . . ?
C9D C8D C7D C6D -2(4) . . . . ?
C10D C8D C7D C6D 178.6(18) . . . . ?
C9D C8D C10D C12D 30(3) . . . . ?
C7D C8D C10D C12D -151(2) . . . . ?
C9D C8D C10D C13D 153(3) . . . . ?
C7D C8D C10D C13D -28(3) . . . . ?
C9D C8D C10D C11D -94(3) . . . . ?
C7D C8D C10D C11D 86(2) . . . . ?
C70 N6 C66 C67 -65.1(5) . . . . ?
C70 N6 C66 C67 174.1(4) 2_655 . . . ?
C66 N6 C66 C67 52.9(4) 2_655 . . . ?
N6 C66 C67 C68 -176.6(4) . . . . ?
C66 C67 C68 C69 174.5(6) . . . . ?
C70 N6 C70 C71 56.2(4) 2_655 . . . ?
C66 N6 C70 C71 176.8(4) 2_655 . . . ?
C66 N6 C70 C71 -61.1(5) . . . . ?
N6 C70 C71 C72 177.6(4) . . . . ?
C70 C71 C72 C73 176.5(6) . . . . ?
O2 P1 O1 C74 89.5(11) . . . . ?
O3 P1 O1 C74 -147.8(10) . . . . ?
O4 P1 O1 C74 -30.9(12) . . . . ?
P1 O1 C74 C75 -131.9(10) . . . . ?
O3D P1 O1D C74D -146.5(17) . . . . ?
O2D P1 O1D C74D 81(2) . . . . ?
O4D P1 O1D C74D -28.4(19) . . . . ?
P1 O1D C74D C75 -125.2(15) . . . . ?
O1 C74 C75 C76 -159.5(8) . . . . ?
O1D C74D C75 C76 -130.3(9) . . . . ?
C74 C75 C76 N7 -112.2(9) . . . . ?
C74D C75 C76 N7 -74.5(8) . . . . ?
C74 C75 C76 C77 61.9(11) . . . . ?
C74D C75 C76 C77 99.6(8) . . . . ?
N7 C76 C77 N9 2.7(6) . . . . ?
C75 C76 C77 N9 -172.1(5) . . . . ?
C77 C76 N7 N8 -1.6(7) . . . . ?
C75 C76 N7 N8 173.6(5) . . . . ?
C76 N7 N8 N9 -0.1(7) . . . . ?
N7 N8 N9 C77 1.9(7) . . . . ?
N7 N8 N9 C78 -178.7(5) . . . . ?
C76 C77 N9 N8 -2.8(6) . . . . ?
C76 C77 N9 C78 177.8(4) . . . . ?
N8 N9 C78 C83 56.2(6) . . . . ?
C77 N9 C78 C83 -124.5(5) . . . . ?
N8 N9 C78 C79 -127.5(5) . . . . ?
C77 N9 C78 C79 51.8(7) . . . . ?
C83 C78 C79 C80 0.0(7) . . . . ?
N9 C78 C79 C80 -176.2(4) . . . . ?
C78 C79 C80 C81 0.4(7) . . . . ?
C78 C79 C80 C84 178.0(4) . . . . ?
C79 C80 C81 C82 0.5(7) . . . . ?
C84 C80 C81 C82 -177.1(4) . . . . ?
C80 C81 C82 C83 -1.8(7) . . . . ?
C80 C81 C82 C86 173.8(4) . . . . ?
C79 C78 C83 C82 -1.3(7) . . . . ?
N9 C78 C83 C82 174.8(4) . . . . ?
C81 C82 C83 C78 2.1(6) . . . . ?
C86 C82 C83 C78 -173.2(4) . . . . ?
C81 C80 C84 O6 7.2(7) . . . . ?
C79 C80 C84 O6 -170.4(5) . . . . ?
C81 C80 C84 O5 -175.1(4) . . . . ?
C79 C80 C84 O5 7.3(7) . . . . ?
C81 C82 C86 O8 -7.0(7) . . . . ?
C83 C82 C86 O8 168.5(4) . . . . ?
C81 C82 C86 O7 174.8(4) . . . . ?
C83 C82 C86 O7 -9.7(6) . . . . ?
O6 C84 O5 C85 0.2(9) . . . . ?
C80 C84 O5 C85 -177.4(5) . . . . ?
O8 C86 O7 C87 -1.9(8) . . . . ?
C82 C86 O7 C87 176.3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C71 H71A N8 0.98 2.69 3.537(7) 144.8 2_655
C85 H85B Cl6E 0.97 2.97 3.718(17) 134.7 7_666
C85 H85C N5D 0.97 2.81 3.54(3) 132.6 7_666
C87 H87A N1D 0.97 2.51 3.32(3) 140.5 7_666
C87 H87B Cl3E 0.97 2.92 3.760(17) 145.3 1_565
C1S H1S N2 0.99 2.23 3.214(11) 174.0 .
C1E H1E N2D 0.99 2.37 3.14(3) 134.3 .
C3S H3S N1 0.99 2.52 3.424(11) 151.7 .

_refine_diff_density_max         1.189
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_16062_sq
_database_code_depnum_ccdc_archive 'CCDC 1508850'
_audit_update_record             
;
2016-10-07 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        PC3-pseudorotaxane-SQUEEZE
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C130 H130 N10'
_chemical_formula_weight         1832.43

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

_space_group_crystal_system      cubic
_space_group_IT_number           212
_space_group_name_H-M_alt        'P 43 3 2'
_space_group_name_Hall           'P 4acd 2ab 3'

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

_cell_length_a                   36.9585(19)
_cell_length_b                   36.9585(19)
_cell_length_c                   36.9585(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     50483(8)
_cell_formula_units_Z            12
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    9767
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.08

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.723
_exptl_crystal_F_000             11760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.042
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      230(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_details      
'0.50 degree frames measured for 60 seconds each'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            326554
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.2119
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.232
_diffrn_reflns_theta_max         25.056
_diffrn_reflns_theta_full        25.056
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14940
_reflns_number_gt                8451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_cell_refinement       'APEX II v2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'APEX II v2014.11-0 (Bruker, 2014)'
_computing_structure_solution    'SHELX (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2013)'
_computing_publication_material  'SHELXTL (Bruker, 2013)'
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)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 2474 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
 PLATON/Squeeze was carried out for poorly defined ion pair and
 possibly solvent. Solvent accessible area per unit cell is 
 21236 Angstr^3 with (42% per unit cell) with electron count of 
 6563 which is consistent with the presence of TBA+ [PO4(C3H3)2]- 
 ion pair.
;
_refine_ls_abs_structure_Flack   0.8(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14940
_refine_ls_number_parameters     722
_refine_ls_number_restraints     2235
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.1118
_refine_ls_wR_factor_ref         0.2950
_refine_ls_wR_factor_gt          0.2719
_refine_ls_goodness_of_fit_ref   1.587
_refine_ls_restrained_S_all      1.536
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5688(3) 0.7665(3) 0.4163(3) 0.054(2) Uani 0.503(2) 1 d D U P A 1
H1 H 0.5853 0.7803 0.4027 0.065 Uiso 0.503(2) 1 calc R U P A 1
C2 C 0.5844(4) 0.7425(5) 0.4380(6) 0.053(2) Uani 0.503(2) 1 d D U P A 1
C3 C 0.5700(13) 0.7105(17) 0.452(3) 0.085(5) Uani 0.503(2) 1 d D U P A 1
N1 N 0.5489(4) 0.6859(4) 0.4577(6) 0.108(4) Uani 0.503(2) 1 d D U P A 1
C4 C 0.5304(2) 0.7759(2) 0.4092(2) 0.046(2) Uani 0.503(2) 1 d DG U P A 1
C5 C 0.5243(2) 0.8005(2) 0.3814(2) 0.045(2) Uani 0.503(2) 1 d DG U P A 1
H5 H 0.5439 0.8119 0.3700 0.054 Uiso 0.503(2) 1 calc R U P A 1
C6 C 0.4891(2) 0.8082(3) 0.3705(3) 0.051(2) Uani 0.503(2) 1 d DG U P A 1
C7 C 0.46007(18) 0.7913(4) 0.3874(4) 0.067(3) Uani 0.503(2) 1 d DG U P A 1
H7 H 0.4363 0.7965 0.3800 0.080 Uiso 0.503(2) 1 calc R U P A 1
C8 C 0.4662(2) 0.7667(4) 0.4152(5) 0.072(3) Uani 0.503(2) 1 d DG U P A 1
C9 C 0.5013(3) 0.7590(3) 0.4261(3) 0.062(3) Uani 0.503(2) 1 d DG U P A 1
H9 H 0.5055 0.7424 0.4449 0.074 Uiso 0.503(2) 1 calc R U P A 1
C10 C 0.4373(7) 0.7442(6) 0.4369(6) 0.088(2) Uani 0.503(2) 1 d D U P A 1
C11 C 0.4128(5) 0.7736(5) 0.4502(6) 0.107(4) Uani 0.503(2) 1 d D U P A 1
H11A H 0.4253 0.7881 0.4681 0.161 Uiso 0.503(2) 1 calc R U P A 1
H11B H 0.4057 0.7889 0.4300 0.161 Uiso 0.503(2) 1 calc R U P A 1
H11C H 0.3914 0.7630 0.4610 0.161 Uiso 0.503(2) 1 calc R U P A 1
C12 C 0.4452(5) 0.7201(6) 0.4687(5) 0.118(4) Uani 0.503(2) 1 d D U P A 1
H12A H 0.4611 0.7006 0.4612 0.176 Uiso 0.503(2) 1 calc R U P A 1
H12B H 0.4568 0.7341 0.4876 0.176 Uiso 0.503(2) 1 calc R U P A 1
H12C H 0.4227 0.7100 0.4778 0.176 Uiso 0.503(2) 1 calc R U P A 1
C13 C 0.4186(5) 0.7214(5) 0.4091(5) 0.113(4) Uani 0.503(2) 1 d D U P A 1
H13A H 0.4348 0.7026 0.4008 0.169 Uiso 0.503(2) 1 calc R U P A 1
H13B H 0.3972 0.7105 0.4197 0.169 Uiso 0.503(2) 1 calc R U P A 1
H13C H 0.4115 0.7364 0.3887 0.169 Uiso 0.503(2) 1 calc R U P A 1
C14 C 0.5053(3) 0.8597(3) 0.3303(3) 0.0511(19) Uani 0.503(2) 1 d D U P A 1
H14 H 0.5273 0.8591 0.3429 0.061 Uiso 0.503(2) 1 calc R U P A 1
C15 C 0.4813(4) 0.8343(5) 0.3423(5) 0.052(2) Uani 0.503(2) 1 d D U P A 1
C16 C 0.4457(9) 0.8277(17) 0.3318(18) 0.085(4) Uani 0.503(2) 1 d D U P A 1
N2 N 0.4171(6) 0.8306(10) 0.3152(9) 0.156(6) Uani 0.503(2) 1 d D U P A 1
C17 C 0.5044(2) 0.8878(2) 0.3020(2) 0.050(2) Uani 0.503(2) 1 d DG U P A 1
C18 C 0.5379(2) 0.8976(3) 0.2880(2) 0.051(2) Uani 0.503(2) 1 d DG U P A 1
H18 H 0.5592 0.8874 0.2976 0.062 Uiso 0.503(2) 1 calc R U P A 1
C19 C 0.5400(2) 0.9224(3) 0.2599(2) 0.058(2) Uani 0.503(2) 1 d DG U P A 1
C20 C 0.5086(3) 0.9375(3) 0.2457(3) 0.058(3) Uani 0.503(2) 1 d DG U P A 1
H20 H 0.5100 0.9543 0.2267 0.070 Uiso 0.503(2) 1 calc R U P A 1
C21 C 0.4751(2) 0.9278(4) 0.2597(3) 0.063(3) Uani 0.503(2) 1 d DG U P A 1
C22 C 0.47299(19) 0.9029(3) 0.2879(3) 0.056(3) Uani 0.503(2) 1 d DG U P A 1
H22 H 0.4503 0.8963 0.2973 0.068 Uiso 0.503(2) 1 calc R U P A 1
C23 C 0.4370(8) 0.9420(6) 0.2449(6) 0.077(2) Uani 0.503(2) 1 d D U P A 1
C24 C 0.4459(7) 0.9761(5) 0.2234(5) 0.091(4) Uani 0.503(2) 1 d D U P A 1
H24A H 0.4643 0.9706 0.2055 0.137 Uiso 0.503(2) 1 calc R U P A 1
H24B H 0.4243 0.9847 0.2113 0.137 Uiso 0.503(2) 1 calc R U P A 1
H24C H 0.4548 0.9947 0.2397 0.137 Uiso 0.503(2) 1 calc R U P A 1
C25 C 0.4215(7) 0.9124(6) 0.2200(6) 0.085(5) Uani 0.503(2) 1 d D U P A 1
H25A H 0.4398 0.9049 0.2028 0.127 Uiso 0.503(2) 1 calc R U P A 1
H25B H 0.4141 0.8918 0.2344 0.127 Uiso 0.503(2) 1 calc R U P A 1
H25C H 0.4007 0.9219 0.2071 0.127 Uiso 0.503(2) 1 calc R U P A 1
C26 C 0.4085(6) 0.9534(5) 0.2715(5) 0.072(4) Uani 0.503(2) 1 d D U P A 1
H26A H 0.4015 0.9329 0.2862 0.109 Uiso 0.503(2) 1 calc R U P A 1
H26B H 0.4181 0.9724 0.2869 0.109 Uiso 0.503(2) 1 calc R U P A 1
H26C H 0.3876 0.9625 0.2585 0.109 Uiso 0.503(2) 1 calc R U P A 1
C27 C 0.6061(3) 0.9288(3) 0.2611(3) 0.056(2) Uani 0.503(2) 1 d D U P A 1
H27 H 0.6050 0.9178 0.2840 0.068 Uiso 0.503(2) 1 calc R U P A 1
C28 C 0.5735(4) 0.9340(6) 0.2456(5) 0.064(3) Uani 0.503(2) 1 d D U P A 1
C29 C 0.5636(9) 0.9512(13) 0.2135(7) 0.101(8) Uani 0.503(2) 1 d D U P A 1
N3 N 0.5497(5) 0.9575(7) 0.1847(5) 0.125(5) Uani 0.503(2) 1 d D U P A 1
C30 C 0.64308(19) 0.9369(3) 0.2489(3) 0.066(3) Uani 0.503(2) 1 d DG U P A 1
C31 C 0.6694(2) 0.9171(3) 0.2670(3) 0.074(3) Uani 0.503(2) 1 d DG U P A 1
H31 H 0.6626 0.8996 0.2842 0.089 Uiso 0.503(2) 1 calc R U P A 1
C32 C 0.7058(2) 0.9231(3) 0.2597(3) 0.055(2) Uani 0.503(2) 1 d DG U P A 1
C33 C 0.7159(2) 0.9489(4) 0.2343(4) 0.067(3) Uani 0.503(2) 1 d DG U P A 1
H33 H 0.7405 0.9529 0.2294 0.080 Uiso 0.503(2) 1 calc R U P A 1
C34 C 0.6896(3) 0.9687(5) 0.2162(4) 0.075(3) Uani 0.503(2) 1 d DG U P A 1
C35 C 0.6532(2) 0.9628(4) 0.2235(4) 0.077(3) Uani 0.503(2) 1 d DG U P A 1
H35 H 0.6354 0.9762 0.2112 0.092 Uiso 0.503(2) 1 calc R U P A 1
C36 C 0.7011(5) 1.0000(6) 0.1895(5) 0.088(4) Uani 0.503(2) 1 d D U P A 1
C37 C 0.6811(5) 1.0347(6) 0.1912(7) 0.110(6) Uani 0.503(2) 1 d D U P A 1
H37A H 0.6810 1.0435 0.2159 0.165 Uiso 0.503(2) 1 calc R U P A 1
H37B H 0.6929 1.0524 0.1757 0.165 Uiso 0.503(2) 1 calc R U P A 1
H37C H 0.6565 1.0311 0.1830 0.165 Uiso 0.503(2) 1 calc R U P A 1
C38 C 0.7408(5) 1.0106(8) 0.1972(6) 0.124(5) Uani 0.503(2) 1 d D U P A 1
H38A H 0.7559 0.9891 0.1966 0.187 Uiso 0.503(2) 1 calc R U P A 1
H38B H 0.7490 1.0276 0.1790 0.187 Uiso 0.503(2) 1 calc R U P A 1
H38C H 0.7424 1.0217 0.2209 0.187 Uiso 0.503(2) 1 calc R U P A 1
C39 C 0.7026(6) 0.9846(6) 0.1524(5) 0.107(5) Uani 0.503(2) 1 d D U P A 1
H39A H 0.7159 0.9619 0.1529 0.160 Uiso 0.503(2) 1 calc R U P A 1
H39B H 0.6782 0.9802 0.1437 0.160 Uiso 0.503(2) 1 calc R U P A 1
H39C H 0.7147 1.0015 0.1364 0.160 Uiso 0.503(2) 1 calc R U P A 1
C40 C 0.7318(3) 0.8835(3) 0.3076(3) 0.057(2) Uani 0.503(2) 1 d D U P A 1
H40 H 0.7093 0.8859 0.3192 0.069 Uiso 0.503(2) 1 calc R U P A 1
C41 C 0.7343(4) 0.9037(5) 0.2774(4) 0.054(2) Uani 0.503(2) 1 d D U P A 1
C42 C 0.7643(5) 0.9086(13) 0.2545(7) 0.060(5) Uani 0.503(2) 1 d D U P A 1
N4 N 0.7864(4) 0.9208(6) 0.2352(5) 0.085(4) Uani 0.503(2) 1 d D U P A 1
C43 C 0.7563(2) 0.8587(2) 0.3265(2) 0.055(2) Uani 0.503(2) 1 d DG U P A 1
C44 C 0.73968(17) 0.8336(2) 0.3490(2) 0.053(2) Uani 0.503(2) 1 d DG U P A 1
H44 H 0.7143 0.8321 0.3498 0.064 Uiso 0.503(2) 1 calc R U P A 1
C45 C 0.7606(2) 0.8107(2) 0.3702(2) 0.044(2) Uani 0.503(2) 1 d DG U P A 1
C46 C 0.7981(2) 0.8130(3) 0.3690(3) 0.061(3) Uani 0.503(2) 1 d DG U P A 1
H46 H 0.8123 0.7975 0.3834 0.073 Uiso 0.503(2) 1 calc R U P A 1
C47 C 0.81472(17) 0.8381(4) 0.3465(4) 0.072(3) Uani 0.503(2) 1 d DG U P A 1
C48 C 0.7938(2) 0.8610(3) 0.3252(3) 0.064(3) Uani 0.503(2) 1 d DG U P A 1
H48 H 0.8050 0.8780 0.3100 0.077 Uiso 0.503(2) 1 calc R U P A 1
C49 C 0.8551(10) 0.8403(6) 0.3417(6) 0.109(3) Uani 0.503(2) 1 d D U P A 1
C50 C 0.8701(9) 0.8268(7) 0.3786(6) 0.120(6) Uani 0.503(2) 1 d D U P A 1
H50A H 0.8963 0.8273 0.3780 0.180 Uiso 0.503(2) 1 calc R U P A 1
H50B H 0.8615 0.8425 0.3978 0.180 Uiso 0.503(2) 1 calc R U P A 1
H50C H 0.8619 0.8023 0.3829 0.180 Uiso 0.503(2) 1 calc R U P A 1
C51 C 0.8681(6) 0.8796(6) 0.3367(6) 0.117(5) Uani 0.503(2) 1 d D U P A 1
H51A H 0.8942 0.8799 0.3337 0.175 Uiso 0.503(2) 1 calc R U P A 1
H51B H 0.8568 0.8899 0.3154 0.175 Uiso 0.503(2) 1 calc R U P A 1
H51C H 0.8616 0.8938 0.3578 0.175 Uiso 0.503(2) 1 calc R U P A 1
C52 C 0.8674(6) 0.8162(6) 0.3094(5) 0.110(5) Uani 0.503(2) 1 d D U P A 1
H52A H 0.8935 0.8179 0.3067 0.166 Uiso 0.503(2) 1 calc R U P A 1
H52B H 0.8607 0.7913 0.3139 0.166 Uiso 0.503(2) 1 calc R U P A 1
H52C H 0.8558 0.8245 0.2874 0.166 Uiso 0.503(2) 1 calc R U P A 1
C53 C 0.7070(3) 0.7856(4) 0.4055(3) 0.067(2) Uani 0.503(2) 1 d D U P A 1
H53 H 0.6944 0.8050 0.3950 0.080 Uiso 0.503(2) 1 calc R U P A 1
C54 C 0.7422(4) 0.7841(5) 0.3966(6) 0.055(2) Uani 0.503(2) 1 d D U P A 1
C55 C 0.7648(8) 0.7536(8) 0.3994(10) 0.080(7) Uani 0.503(2) 1 d D U P A 1
N5 N 0.7822(5) 0.7294(6) 0.4137(6) 0.115(5) Uani 0.503(2) 1 d D U P A 1
C56 C 0.68460(19) 0.7619(2) 0.4288(2) 0.0404(19) Uani 0.503(2) 1 d DG U P A 1
C57 C 0.6475(2) 0.7626(2) 0.4228(2) 0.048(2) Uani 0.503(2) 1 d DG U P A 1
H57 H 0.6375 0.7793 0.4065 0.057 Uiso 0.503(2) 1 calc R U P A 1
C58 C 0.62508(18) 0.7385(2) 0.4411(2) 0.044(2) Uani 0.503(2) 1 d DG U P A 1
C59 C 0.6398(2) 0.7138(3) 0.4653(3) 0.052(3) Uani 0.503(2) 1 d DG U P A 1
H59 H 0.6247 0.6975 0.4776 0.062 Uiso 0.503(2) 1 calc R U P A 1
C60 C 0.6770(3) 0.7131(3) 0.4712(4) 0.059(2) Uani 0.503(2) 1 d DG U P A 1
C61 C 0.69934(18) 0.7372(3) 0.4530(3) 0.049(2) Uani 0.503(2) 1 d DG U P A 1
H61 H 0.7245 0.7368 0.4570 0.059 Uiso 0.503(2) 1 calc R U P A 1
C62 C 0.6975(5) 0.6871(6) 0.4972(6) 0.075(2) Uani 0.503(2) 1 d D U P A 1
C63 C 0.7232(5) 0.7060(5) 0.5222(5) 0.095(4) Uani 0.503(2) 1 d D U P A 1
H63A H 0.7104 0.7246 0.5355 0.142 Uiso 0.503(2) 1 calc R U P A 1
H63B H 0.7335 0.6887 0.5390 0.142 Uiso 0.503(2) 1 calc R U P A 1
H63C H 0.7425 0.7171 0.5082 0.142 Uiso 0.503(2) 1 calc R U P A 1
C64 C 0.6668(5) 0.6718(5) 0.5193(4) 0.097(4) Uani 0.503(2) 1 d D U P A 1
H64A H 0.6546 0.6912 0.5320 0.146 Uiso 0.503(2) 1 calc R U P A 1
H64B H 0.6498 0.6596 0.5034 0.146 Uiso 0.503(2) 1 calc R U P A 1
H64C H 0.6763 0.6546 0.5367 0.146 Uiso 0.503(2) 1 calc R U P A 1
C65 C 0.7176(5) 0.6586(4) 0.4769(4) 0.090(3) Uani 0.503(2) 1 d D U P A 1
H65A H 0.7011 0.6462 0.4607 0.135 Uiso 0.503(2) 1 calc R U P A 1
H65B H 0.7369 0.6698 0.4630 0.135 Uiso 0.503(2) 1 calc R U P A 1
H65C H 0.7278 0.6414 0.4939 0.135 Uiso 0.503(2) 1 calc R U P A 1
C1D C 0.6063(3) 0.7618(3) 0.4277(3) 0.054(2) Uani 0.497(2) 1 d D U P A 2
H1D H 0.6046 0.7840 0.4154 0.065 Uiso 0.497(2) 1 calc R U P A 2
C2D C 0.5744(4) 0.7448(5) 0.4318(6) 0.053(2) Uani 0.497(2) 1 d D U P A 2
C3D C 0.5668(14) 0.7112(17) 0.448(3) 0.085(5) Uani 0.497(2) 1 d D U P A 2
N1D N 0.5703(5) 0.6823(4) 0.4636(6) 0.108(4) Uani 0.497(2) 1 d D U P A 2
C58D C 0.64268(17) 0.7522(2) 0.4385(2) 0.044(2) Uani 0.497(2) 1 d DG U P A 2
C57D C 0.6698(2) 0.7696(2) 0.4191(2) 0.048(2) Uani 0.497(2) 1 d DG U P A 2
H57D H 0.6638 0.7871 0.4017 0.057 Uiso 0.497(2) 1 calc R U P A 2
C56D C 0.70588(19) 0.7609(2) 0.4253(2) 0.0404(19) Uani 0.497(2) 1 d DG U P A 2
C61D C 0.71481(19) 0.7349(3) 0.4510(3) 0.049(2) Uani 0.497(2) 1 d DG U P A 2
H61D H 0.7392 0.7291 0.4552 0.059 Uiso 0.497(2) 1 calc R U P A 2
C60D C 0.6877(3) 0.7176(3) 0.4704(4) 0.059(2) Uani 0.497(2) 1 d DG U P A 2
C59D C 0.6516(2) 0.7262(3) 0.4642(3) 0.052(3) Uani 0.497(2) 1 d DG U P A 2
H59D H 0.6333 0.7145 0.4774 0.062 Uiso 0.497(2) 1 calc R U P A 2
C62D C 0.6946(5) 0.6848(6) 0.5013(6) 0.075(2) Uani 0.497(2) 1 d D U P A 2
C63D C 0.7346(4) 0.6889(5) 0.5072(5) 0.095(4) Uani 0.497(2) 1 d D U P A 2
H63D H 0.7394 0.7123 0.5182 0.142 Uiso 0.497(2) 1 calc R U P A 2
H63E H 0.7431 0.6698 0.5230 0.142 Uiso 0.497(2) 1 calc R U P A 2
H63F H 0.7470 0.6874 0.4841 0.142 Uiso 0.497(2) 1 calc R U P A 2
C64D C 0.6718(5) 0.6903(5) 0.5355(4) 0.097(4) Uani 0.497(2) 1 d D U P A 2
H64D H 0.6464 0.6872 0.5297 0.146 Uiso 0.497(2) 1 calc R U P A 2
H64E H 0.6788 0.6726 0.5536 0.146 Uiso 0.497(2) 1 calc R U P A 2
H64F H 0.6758 0.7145 0.5449 0.146 Uiso 0.497(2) 1 calc R U P A 2
C65D C 0.6868(5) 0.6487(4) 0.4842(4) 0.090(3) Uani 0.497(2) 1 d D U P A 2
H65D H 0.6609 0.6462 0.4805 0.135 Uiso 0.497(2) 1 calc R U P A 2
H65E H 0.6991 0.6471 0.4611 0.135 Uiso 0.497(2) 1 calc R U P A 2
H65F H 0.6952 0.6295 0.5000 0.135 Uiso 0.497(2) 1 calc R U P A 2
C53D C 0.7298(3) 0.8078(3) 0.3825(3) 0.067(2) Uani 0.497(2) 1 d D U P A 2
H53D H 0.7056 0.8156 0.3823 0.080 Uiso 0.497(2) 1 calc R U P A 2
C54D C 0.7354(4) 0.7791(5) 0.4033(6) 0.055(2) Uani 0.497(2) 1 d D U P A 2
C55D C 0.7680(8) 0.7609(9) 0.4081(10) 0.080(7) Uani 0.497(2) 1 d D U P A 2
N5D N 0.7946(5) 0.7422(6) 0.4017(6) 0.115(5) Uani 0.497(2) 1 d D U P A 2
C45D C 0.7539(2) 0.8300(2) 0.3595(2) 0.044(2) Uani 0.497(2) 1 d DG U P A 2
C44D C 0.73751(17) 0.8534(3) 0.3351(2) 0.053(2) Uani 0.497(2) 1 d DG U P A 2
H44D H 0.7122 0.8553 0.3343 0.064 Uiso 0.497(2) 1 calc R U P A 2
C43D C 0.7586(2) 0.8741(3) 0.3118(2) 0.055(2) Uani 0.497(2) 1 d DG U P A 2
C48D C 0.7961(2) 0.8714(4) 0.3129(4) 0.064(3) Uani 0.497(2) 1 d DG U P A 2
H48D H 0.8103 0.8853 0.2971 0.077 Uiso 0.497(2) 1 calc R U P A 2
C47D C 0.81250(17) 0.8480(4) 0.3373(4) 0.072(3) Uani 0.497(2) 1 d DG U P A 2
C46D C 0.7914(2) 0.8273(3) 0.3606(3) 0.061(3) Uani 0.497(2) 1 d DG U P A 2
H46D H 0.8025 0.8115 0.3772 0.073 Uiso 0.497(2) 1 calc R U P A 2
C49D C 0.8559(10) 0.8407(6) 0.3416(6) 0.109(3) Uani 0.497(2) 1 d D U P A 2
C50D C 0.8703(9) 0.8454(7) 0.3807(6) 0.120(6) Uani 0.497(2) 1 d D U P A 2
H50D H 0.8602 0.8267 0.3961 0.180 Uiso 0.497(2) 1 calc R U P A 2
H50E H 0.8965 0.8436 0.3807 0.180 Uiso 0.497(2) 1 calc R U P A 2
H50F H 0.8632 0.8690 0.3899 0.180 Uiso 0.497(2) 1 calc R U P A 2
C51D C 0.8722(5) 0.8707(6) 0.3173(6) 0.117(5) Uani 0.497(2) 1 d D U P A 2
H51D H 0.8633 0.8678 0.2928 0.175 Uiso 0.497(2) 1 calc R U P A 2
H51E H 0.8651 0.8942 0.3265 0.175 Uiso 0.497(2) 1 calc R U P A 2
H51F H 0.8983 0.8688 0.3174 0.175 Uiso 0.497(2) 1 calc R U P A 2
C52D C 0.8636(6) 0.8022(5) 0.3258(5) 0.110(5) Uani 0.497(2) 1 d D U P A 2
H52D H 0.8532 0.7840 0.3416 0.166 Uiso 0.497(2) 1 calc R U P A 2
H52E H 0.8529 0.8003 0.3019 0.166 Uiso 0.497(2) 1 calc R U P A 2
H52F H 0.8896 0.7985 0.3241 0.166 Uiso 0.497(2) 1 calc R U P A 2
C40D C 0.7085(3) 0.9040(3) 0.2830(3) 0.057(2) Uani 0.497(2) 1 d D U P A 2
H40D H 0.6949 0.8946 0.3023 0.069 Uiso 0.497(2) 1 calc R U P A 2
C41D C 0.7438(3) 0.8947(5) 0.2850(5) 0.054(2) Uani 0.497(2) 1 d D U P A 2
C42D C 0.7728(5) 0.9078(13) 0.2630(8) 0.060(5) Uani 0.497(2) 1 d D U P A 2
N4D N 0.8005(4) 0.9143(6) 0.2486(5) 0.085(4) Uani 0.497(2) 1 d D U P A 2
C32D C 0.6857(2) 0.9258(3) 0.2575(3) 0.055(2) Uani 0.497(2) 1 d DG U P A 2
C31D C 0.6485(2) 0.9212(3) 0.2604(3) 0.074(3) Uani 0.497(2) 1 d DG U P A 2
H31D H 0.6390 0.9044 0.2770 0.089 Uiso 0.497(2) 1 calc R U P A 2
C30D C 0.62536(19) 0.9413(3) 0.2387(3) 0.066(3) Uani 0.497(2) 1 d DG U P A 2
C35D C 0.6394(3) 0.9662(4) 0.2142(4) 0.077(3) Uani 0.497(2) 1 d DG U P A 2
H35D H 0.6237 0.9798 0.1995 0.092 Uiso 0.497(2) 1 calc R U P A 2
C34D C 0.6766(3) 0.9708(5) 0.2113(5) 0.075(3) Uani 0.497(2) 1 d DG U P A 2
C33D C 0.6998(2) 0.9506(4) 0.2330(4) 0.067(3) Uani 0.497(2) 1 d DG U P A 2
H33D H 0.7250 0.9537 0.2311 0.080 Uiso 0.497(2) 1 calc R U P A 2
C36D C 0.6877(5) 0.9955(6) 0.1818(6) 0.088(4) Uani 0.497(2) 1 d D U P A 2
C37D C 0.6641(6) 1.0281(6) 0.1807(8) 0.110(6) Uani 0.497(2) 1 d D U P A 2
H37D H 0.6671 1.0419 0.2029 0.165 Uiso 0.497(2) 1 calc R U P A 2
H37E H 0.6707 1.0431 0.1602 0.165 Uiso 0.497(2) 1 calc R U P A 2
H37F H 0.6390 1.0207 0.1783 0.165 Uiso 0.497(2) 1 calc R U P A 2
C38D C 0.7267(5) 1.0069(8) 0.1827(6) 0.124(5) Uani 0.497(2) 1 d D U P A 2
H38D H 0.7318 1.0188 0.2055 0.187 Uiso 0.497(2) 1 calc R U P A 2
H38E H 0.7420 0.9858 0.1802 0.187 Uiso 0.497(2) 1 calc R U P A 2
H38F H 0.7314 1.0235 0.1629 0.187 Uiso 0.497(2) 1 calc R U P A 2
C39D C 0.6805(5) 0.9775(6) 0.1468(5) 0.107(5) Uani 0.497(2) 1 d D U P A 2
H39D H 0.6876 0.9933 0.1271 0.160 Uiso 0.497(2) 1 calc R U P A 2
H39E H 0.6942 0.9551 0.1455 0.160 Uiso 0.497(2) 1 calc R U P A 2
H39F H 0.6548 0.9721 0.1449 0.160 Uiso 0.497(2) 1 calc R U P A 2
C27D C 0.5683(3) 0.9205(3) 0.2700(3) 0.056(2) Uani 0.497(2) 1 d D U P A 2
H27D H 0.5833 0.9153 0.2899 0.068 Uiso 0.497(2) 1 calc R U P A 2
C28D C 0.5861(4) 0.9339(6) 0.2411(4) 0.064(3) Uani 0.497(2) 1 d D U P A 2
C29D C 0.5724(10) 0.9451(13) 0.2076(8) 0.101(8) Uani 0.497(2) 1 d D U P A 2
N3D N 0.5693(5) 0.9660(7) 0.1831(6) 0.125(5) Uani 0.497(2) 1 d D U P A 2
C19D C 0.52980(19) 0.9126(3) 0.2761(3) 0.058(2) Uani 0.497(2) 1 d DG U P A 2
C18D C 0.52361(19) 0.8840(2) 0.2996(2) 0.051(2) Uani 0.497(2) 1 d DG U P A 2
H18D H 0.5432 0.8721 0.3106 0.062 Uiso 0.497(2) 1 calc R U P A 2
C17D C 0.4884(2) 0.8729(2) 0.3070(2) 0.050(2) Uani 0.497(2) 1 d DG U P A 2
C22D C 0.45942(18) 0.8905(3) 0.2907(3) 0.056(3) Uani 0.497(2) 1 d DG U P A 2
H22D H 0.4356 0.8830 0.2957 0.068 Uiso 0.497(2) 1 calc R U P A 2
C21D C 0.4656(2) 0.9191(4) 0.2671(4) 0.063(3) Uani 0.497(2) 1 d DG U P A 2
C20D C 0.5008(3) 0.9302(3) 0.2598(3) 0.058(3) Uani 0.497(2) 1 d DG U P A 2
H20D H 0.5050 0.9496 0.2439 0.070 Uiso 0.497(2) 1 calc R U P A 2
C23D C 0.4359(8) 0.9404(6) 0.2472(6) 0.077(2) Uani 0.497(2) 1 d D U P A 2
C24D C 0.4408(7) 0.9807(5) 0.2418(5) 0.091(4) Uani 0.497(2) 1 d D U P A 2
H24D H 0.4628 0.9851 0.2281 0.137 Uiso 0.497(2) 1 calc R U P A 2
H24E H 0.4203 0.9903 0.2286 0.137 Uiso 0.497(2) 1 calc R U P A 2
H24F H 0.4426 0.9925 0.2651 0.137 Uiso 0.497(2) 1 calc R U P A 2
C25D C 0.4326(7) 0.9217(6) 0.2100(5) 0.085(5) Uani 0.497(2) 1 d D U P A 2
H25D H 0.4550 0.9247 0.1966 0.127 Uiso 0.497(2) 1 calc R U P A 2
H25E H 0.4279 0.8961 0.2135 0.127 Uiso 0.497(2) 1 calc R U P A 2
H25F H 0.4128 0.9324 0.1965 0.127 Uiso 0.497(2) 1 calc R U P A 2
C26D C 0.4016(6) 0.9361(5) 0.2685(5) 0.072(4) Uani 0.497(2) 1 d D U P A 2
H26D H 0.3971 0.9106 0.2728 0.109 Uiso 0.497(2) 1 calc R U P A 2
H26E H 0.4039 0.9485 0.2915 0.109 Uiso 0.497(2) 1 calc R U P A 2
H26F H 0.3815 0.9463 0.2550 0.109 Uiso 0.497(2) 1 calc R U P A 2
C14D C 0.5057(3) 0.8285(3) 0.3558(3) 0.0511(19) Uani 0.497(2) 1 d D U P A 2
H14D H 0.5295 0.8368 0.3522 0.061 Uiso 0.497(2) 1 calc R U P A 2
C15D C 0.4812(4) 0.8448(5) 0.3346(5) 0.052(2) Uani 0.497(2) 1 d D U P A 2
C16D C 0.4458(9) 0.8346(18) 0.3275(18) 0.085(4) Uani 0.497(2) 1 d D U P A 2
N2D N 0.4168(6) 0.8197(10) 0.3310(9) 0.156(6) Uani 0.497(2) 1 d D U P A 2
C6D C 0.5027(2) 0.8004(3) 0.3832(3) 0.051(2) Uani 0.497(2) 1 d DG U P A 2
C5D C 0.5358(2) 0.7866(2) 0.3946(2) 0.045(2) Uani 0.497(2) 1 d DG U P A 2
H5D H 0.5574 0.7958 0.3850 0.054 Uiso 0.497(2) 1 calc R U P A 2
C4D C 0.5368(2) 0.7590(2) 0.4201(3) 0.046(2) Uani 0.497(2) 1 d DG U P A 2
C9D C 0.5048(3) 0.7452(3) 0.4343(4) 0.062(3) Uani 0.497(2) 1 d DG U P A 2
H9D H 0.5055 0.7266 0.4515 0.074 Uiso 0.497(2) 1 calc R U P A 2
C8D C 0.4718(2) 0.7591(4) 0.4229(5) 0.072(3) Uani 0.497(2) 1 d DG U P A 2
C7D C 0.4707(2) 0.7867(4) 0.3974(4) 0.067(3) Uani 0.497(2) 1 d DG U P A 2
H7D H 0.4483 0.7961 0.3898 0.080 Uiso 0.497(2) 1 calc R U P A 2
C10D C 0.4367(7) 0.7451(5) 0.4366(6) 0.088(2) Uani 0.497(2) 1 d D U P A 2
C11D C 0.4016(4) 0.7607(5) 0.4233(5) 0.107(4) Uani 0.497(2) 1 d D U P A 2
H11D H 0.3816 0.7484 0.4350 0.161 Uiso 0.497(2) 1 calc R U P A 2
H11E H 0.4007 0.7863 0.4290 0.161 Uiso 0.497(2) 1 calc R U P A 2
H11F H 0.3999 0.7574 0.3973 0.161 Uiso 0.497(2) 1 calc R U P A 2
C12D C 0.4353(5) 0.7508(6) 0.4768(5) 0.118(4) Uani 0.497(2) 1 d D U P A 2
H12D H 0.4124 0.7418 0.4861 0.176 Uiso 0.497(2) 1 calc R U P A 2
H12E H 0.4551 0.7380 0.4882 0.176 Uiso 0.497(2) 1 calc R U P A 2
H12F H 0.4373 0.7765 0.4821 0.176 Uiso 0.497(2) 1 calc R U P A 2
C13D C 0.4336(5) 0.7049(4) 0.4316(6) 0.113(4) Uani 0.497(2) 1 d D U P A 2
H13D H 0.4104 0.6967 0.4408 0.169 Uiso 0.497(2) 1 calc R U P A 2
H13E H 0.4354 0.6991 0.4060 0.169 Uiso 0.497(2) 1 calc R U P A 2
H13F H 0.4529 0.6929 0.4446 0.169 Uiso 0.497(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.329(14) . ?
C1 C4 1.485(11) . ?
C2 C3 1.393(15) . ?
C2 C58 1.514(17) . ?
C3 N1 1.217(19) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 C15 1.449(16) . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 C10 1.57(3) . ?
C10 C11 1.499(17) . ?
C10 C13 1.500(17) . ?
C10 C12 1.505(18) . ?
C14 C15 1.364(14) . ?
C14 C17 1.475(11) . ?
C15 C16 1.393(14) . ?
C16 N2 1.227(18) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 C28 1.412(17) . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 C23 1.60(3) . ?
C23 C26 1.502(17) . ?
C23 C24 1.527(17) . ?
C23 C25 1.539(17) . ?
C27 C28 1.347(14) . ?
C27 C30 1.470(11) . ?
C28 C29 1.396(15) . ?
C29 N3 1.205(17) . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C32 C41 1.432(15) . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 C36 1.58(2) . ?
C36 C37 1.484(16) . ?
C36 C39 1.484(16) . ?
C36 C38 1.547(17) . ?
C40 C41 1.342(14) . ?
C40 C43 1.465(11) . ?
C41 C42 1.410(15) . ?
C42 N4 1.173(14) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 C54 1.543(16) . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C47 C49 1.50(4) . ?
C49 C51 1.543(18) . ?
C49 C50 1.552(18) . ?
C49 C52 1.559(18) . ?
C53 C54 1.343(15) . ?
C53 C56 1.479(12) . ?
C54 C55 1.407(16) . ?
C55 N5 1.220(18) . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C60 C62 1.56(3) . ?
C62 C65 1.491(17) . ?
C62 C63 1.499(17) . ?
C62 C64 1.507(17) . ?
C1D C2D 1.345(15) . ?
C1D C58D 1.447(11) . ?
C2D C3D 1.399(14) . ?
C2D C4D 1.546(17) . ?
C3D N1D 1.226(19) . ?
C58D C57D 1.3900 . ?
C58D C59D 1.3900 . ?
C57D C56D 1.3900 . ?
C56D C61D 1.3900 . ?
C56D C54D 1.518(17) . ?
C61D C60D 1.3900 . ?
C60D C59D 1.3900 . ?
C60D C62D 1.68(3) . ?
C62D C63D 1.501(17) . ?
C62D C65D 1.504(17) . ?
C62D C64D 1.532(17) . ?
C53D C54D 1.324(15) . ?
C53D C45D 1.483(12) . ?
C54D C55D 1.392(16) . ?
C55D N5D 1.223(18) . ?
C45D C44D 1.3900 . ?
C45D C46D 1.3900 . ?
C44D C43D 1.3900 . ?
C43D C41D 1.364(16) . ?
C43D C48D 1.3900 . ?
C48D C47D 1.3900 . ?
C47D C46D 1.3900 . ?
C47D C49D 1.64(4) . ?
C49D C51D 1.549(18) . ?
C49D C50D 1.550(18) . ?
C49D C52D 1.562(18) . ?
C40D C41D 1.350(14) . ?
C40D C32D 1.497(12) . ?
C41D C42D 1.430(15) . ?
C42D N4D 1.179(13) . ?
C32D C31D 1.3900 . ?
C32D C33D 1.3900 . ?
C31D C30D 1.3900 . ?
C30D C35D 1.3900 . ?
C30D C28D 1.479(17) . ?
C35D C34D 1.3900 . ?
C34D C33D 1.3900 . ?
C34D C36D 1.48(2) . ?
C36D C39D 1.479(17) . ?
C36D C37D 1.490(16) . ?
C36D C38D 1.500(17) . ?
C27D C28D 1.348(14) . ?
C27D C19D 1.471(12) . ?
C28D C29D 1.401(16) . ?
C29D N3D 1.195(19) . ?
C19D C18D 1.3900 . ?
C19D C20D 1.3900 . ?
C18D C17D 1.3900 . ?
C17D C22D 1.3900 . ?
C17D C15D 1.480(16) . ?
C22D C21D 1.3900 . ?
C21D C20D 1.3900 . ?
C21D C23D 1.54(3) . ?
C23D C26D 1.504(17) . ?
C23D C24D 1.514(17) . ?
C23D C25D 1.543(17) . ?
C14D C15D 1.340(14) . ?
C14D C6D 1.455(11) . ?
C15D C16D 1.386(14) . ?
C16D N2D 1.213(19) . ?
C6D C5D 1.3900 . ?
C6D C7D 1.3900 . ?
C5D C4D 1.3900 . ?
C4D C9D 1.3900 . ?
C9D C8D 1.3900 . ?
C8D C7D 1.3900 . ?
C8D C10D 1.48(3) . ?
C10D C13D 1.501(18) . ?
C10D C11D 1.502(18) . ?
C10D C12D 1.503(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C4 132.7(12) . . ?
C1 C2 C3 128(2) . . ?
C1 C2 C58 122.9(13) . . ?
C3 C2 C58 106(2) . . ?
N1 C3 C2 161(4) . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C1 115.9(7) . . ?
C9 C4 C1 123.7(7) . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C15 122.1(8) . . ?
C7 C6 C15 117.9(8) . . ?
C8 C7 C6 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 C10 112.2(10) . . ?
C7 C8 C10 127.8(10) . . ?
C8 C9 C4 120.0 . . ?
C11 C10 C13 110.6(17) . . ?
C11 C10 C12 106.9(17) . . ?
C13 C10 C12 106.9(17) . . ?
C11 C10 C8 101.2(15) . . ?
C13 C10 C8 105.1(16) . . ?
C12 C10 C8 125.6(17) . . ?
C15 C14 C17 134.5(11) . . ?
C14 C15 C16 130.0(17) . . ?
C14 C15 C6 124.2(12) . . ?
C16 C15 C6 105.8(16) . . ?
N2 C16 C15 160(3) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C14 115.3(7) . . ?
C22 C17 C14 124.6(7) . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C28 121.9(8) . . ?
C20 C19 C28 118.0(8) . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C23 124.8(9) . . ?
C22 C21 C23 115.1(9) . . ?
C21 C22 C17 120.0 . . ?
C26 C23 C24 105.0(16) . . ?
C26 C23 C25 109.3(17) . . ?
C24 C23 C25 110.8(18) . . ?
C26 C23 C21 119.0(19) . . ?
C24 C23 C21 105.1(16) . . ?
C25 C23 C21 107.5(18) . . ?
C28 C27 C30 132.3(12) . . ?
C27 C28 C29 131.3(19) . . ?
C27 C28 C19 125.6(13) . . ?
C29 C28 C19 103.1(17) . . ?
N3 C29 C28 162(4) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C27 113.2(7) . . ?
C35 C30 C27 126.7(8) . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C41 122.9(8) . . ?
C33 C32 C41 117.1(8) . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C36 120.0(9) . . ?
C35 C34 C36 119.9(9) . . ?
C34 C35 C30 120.0 . . ?
C37 C36 C39 113.0(16) . . ?
C37 C36 C38 104.1(15) . . ?
C39 C36 C38 103.5(14) . . ?
C37 C36 C34 118.2(17) . . ?
C39 C36 C34 107.9(16) . . ?
C38 C36 C34 109.0(13) . . ?
C41 C40 C43 134.5(12) . . ?
C40 C41 C42 128.7(16) . . ?
C40 C41 C32 127.4(12) . . ?
C42 C41 C32 103.8(14) . . ?
N4 C42 C41 165(4) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C40 115.6(7) . . ?
C48 C43 C40 124.2(7) . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C54 120.0(8) . . ?
C46 C45 C54 119.9(8) . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C49 122.9(11) . . ?
C48 C47 C49 117.0(11) . . ?
C47 C48 C43 120.0 . . ?
C47 C49 C51 112.0(19) . . ?
C47 C49 C50 103.7(19) . . ?
C51 C49 C50 107.2(19) . . ?
C47 C49 C52 110(2) . . ?
C51 C49 C52 110.7(18) . . ?
C50 C49 C52 112.7(19) . . ?
C54 C53 C56 131.3(12) . . ?
C53 C54 C55 126(2) . . ?
C53 C54 C45 123.7(12) . . ?
C55 C54 C45 107.2(17) . . ?
N5 C55 C54 158(4) . . ?
C57 C56 C61 120.0 . . ?
C57 C56 C53 116.8(7) . . ?
C61 C56 C53 122.9(7) . . ?
C56 C57 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 C2 120.1(8) . . ?
C57 C58 C2 119.4(7) . . ?
C58 C59 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 C62 113.9(9) . . ?
C59 C60 C62 126.1(9) . . ?
C60 C61 C56 120.0 . . ?
C65 C62 C63 108.9(16) . . ?
C65 C62 C64 112.5(17) . . ?
C63 C62 C64 108.6(16) . . ?
C65 C62 C60 111.6(16) . . ?
C63 C62 C60 113.6(16) . . ?
C64 C62 C60 101.5(14) . . ?
C2D C1D C58D 132.0(11) . . ?
C1D C2D C3D 130(2) . . ?
C1D C2D C4D 126.6(12) . . ?
C3D C2D C4D 104(2) . . ?
N1D C3D C2D 162(4) . . ?
C57D C58D C59D 120.0 . . ?
C57D C58D C1D 114.5(7) . . ?
C59D C58D C1D 125.3(7) . . ?
C56D C57D C58D 120.0 . . ?
C57D C56D C61D 120.0 . . ?
C57D C56D C54D 119.8(8) . . ?
C61D C56D C54D 120.1(8) . . ?
C60D C61D C56D 120.0 . . ?
C59D C60D C61D 120.0 . . ?
C59D C60D C62D 115.1(9) . . ?
C61D C60D C62D 124.9(9) . . ?
C60D C59D C58D 120.0 . . ?
C63D C62D C65D 109.9(16) . . ?
C63D C62D C64D 114.1(17) . . ?
C65D C62D C64D 111.0(15) . . ?
C63D C62D C60D 100.0(14) . . ?
C65D C62D C60D 108.9(16) . . ?
C64D C62D C60D 112.4(16) . . ?
C54D C53D C45D 133.0(12) . . ?
C53D C54D C55D 126.5(19) . . ?
C53D C54D C56D 123.6(12) . . ?
C55D C54D C56D 109.9(18) . . ?
N5D C55D C54D 161(4) . . ?
C44D C45D C46D 120.0 . . ?
C44D C45D C53D 117.0(7) . . ?
C46D C45D C53D 122.9(7) . . ?
C43D C44D C45D 120.0 . . ?
C41D C43D C48D 117.5(8) . . ?
C41D C43D C44D 122.2(8) . . ?
C48D C43D C44D 120.0 . . ?
C47D C48D C43D 120.0 . . ?
C48D C47D C46D 120.0 . . ?
C48D C47D C49D 126.5(10) . . ?
C46D C47D C49D 113.5(9) . . ?
C47D C46D C45D 120.0 . . ?
C51D C49D C50D 109.1(19) . . ?
C51D C49D C52D 111.3(18) . . ?
C50D C49D C52D 113.0(19) . . ?
C51D C49D C47D 101.8(17) . . ?
C50D C49D C47D 114(2) . . ?
C52D C49D C47D 107(2) . . ?
C41D C40D C32D 135.5(12) . . ?
C40D C41D C43D 124.7(13) . . ?
C40D C41D C42D 127.5(17) . . ?
C43D C41D C42D 107.4(14) . . ?
N4D C42D C41D 168(3) . . ?
C31D C32D C33D 120.0 . . ?
C31D C32D C40D 116.2(7) . . ?
C33D C32D C40D 123.7(7) . . ?
C30D C31D C32D 120.0 . . ?
C35D C30D C31D 120.0 . . ?
C35D C30D C28D 121.9(9) . . ?
C31D C30D C28D 118.0(9) . . ?
C30D C35D C34D 120.0 . . ?
C35D C34D C33D 120.0 . . ?
C35D C34D C36D 113.9(9) . . ?
C33D C34D C36D 125.8(9) . . ?
C34D C33D C32D 120.0 . . ?
C39D C36D C34D 108.4(16) . . ?
C39D C36D C37D 103.6(15) . . ?
C34D C36D C37D 110.8(17) . . ?
C39D C36D C38D 108.7(15) . . ?
C34D C36D C38D 114.9(15) . . ?
C37D C36D C38D 109.7(16) . . ?
C28D C27D C19D 131.8(12) . . ?
C27D C28D C29D 129.2(19) . . ?
C27D C28D C30D 126.5(13) . . ?
C29D C28D C30D 104.3(17) . . ?
N3D C29D C28D 154(4) . . ?
C18D C19D C20D 120.0 . . ?
C18D C19D C27D 114.0(7) . . ?
C20D C19D C27D 126.0(7) . . ?
C17D C18D C19D 120.0 . . ?
C18D C17D C22D 120.0 . . ?
C18D C17D C15D 120.6(8) . . ?
C22D C17D C15D 119.1(8) . . ?
C21D C22D C17D 120.0 . . ?
C22D C21D C20D 120.0 . . ?
C22D C21D C23D 124.9(10) . . ?
C20D C21D C23D 115.1(10) . . ?
C21D C20D C19D 120.0 . . ?
C26D C23D C24D 105.9(17) . . ?
C26D C23D C21D 107.3(17) . . ?
C24D C23D C21D 118.7(19) . . ?
C26D C23D C25D 110.5(18) . . ?
C24D C23D C25D 109.4(17) . . ?
C21D C23D C25D 104.8(19) . . ?
C15D C14D C6D 132.7(12) . . ?
C14D C15D C16D 128.7(18) . . ?
C14D C15D C17D 126.7(13) . . ?
C16D C15D C17D 103.3(16) . . ?
N2D C16D C15D 160(3) . . ?
C5D C6D C7D 120.0 . . ?
C5D C6D C14D 114.0(7) . . ?
C7D C6D C14D 126.0(7) . . ?
C4D C5D C6D 120.0 . . ?
C5D C4D C9D 120.0 . . ?
C5D C4D C2D 117.7(8) . . ?
C9D C4D C2D 122.3(8) . . ?
C8D C9D C4D 120.0 . . ?
C7D C8D C9D 120.0 . . ?
C7D C8D C10D 117.6(10) . . ?
C9D C8D C10D 122.4(10) . . ?
C8D C7D C6D 120.0 . . ?
C8D C10D C13D 111.8(17) . . ?
C8D C10D C11D 120.6(17) . . ?
C13D C10D C11D 105.8(18) . . ?
C8D C10D C12D 108.6(17) . . ?
C13D C10D C12D 105.1(17) . . ?
C11D C10D C12D 103.8(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C1 C2 C3 25(7) . . . . ?
C4 C1 C2 C58 -178.5(13) . . . . ?
C1 C2 C3 N1 1(39) . . . . ?
C58 C2 C3 N1 -159(34) . . . . ?
C2 C1 C4 C5 -173.7(17) . . . . ?
C2 C1 C4 C9 0(2) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C1 C4 C5 C6 173.6(9) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C15 178.4(14) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C15 C6 C7 C8 -178.5(14) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C10 -178.4(18) . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C10 C8 C9 C4 178.6(16) . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C1 C4 C9 C8 -173.1(10) . . . . ?
C9 C8 C10 C11 126.9(13) . . . . ?
C7 C8 C10 C11 -54.5(18) . . . . ?
C9 C8 C10 C13 -117.9(14) . . . . ?
C7 C8 C10 C13 60.6(19) . . . . ?
C9 C8 C10 C12 6(2) . . . . ?
C7 C8 C10 C12 -175.0(14) . . . . ?
C17 C14 C15 C16 -3(6) . . . . ?
C17 C14 C15 C6 177.8(14) . . . . ?
C5 C6 C15 C14 -17(3) . . . . ?
C7 C6 C15 C14 161.5(16) . . . . ?
C5 C6 C15 C16 164(4) . . . . ?
C7 C6 C15 C16 -18(4) . . . . ?
C14 C15 C16 N2 2(29) . . . . ?
C6 C15 C16 N2 -179(100) . . . . ?
C15 C14 C17 C18 -153.8(16) . . . . ?
C15 C14 C17 C22 23(2) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C14 C17 C18 C19 176.6(9) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 C28 178.0(15) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C28 C19 C20 C21 -178.1(14) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C23 -177.5(15) . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C23 C21 C22 C17 177.8(14) . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C14 C17 C22 C21 -176.2(10) . . . . ?
C20 C21 C23 C26 -136.2(13) . . . . ?
C22 C21 C23 C26 46.2(19) . . . . ?
C20 C21 C23 C24 -19.1(18) . . . . ?
C22 C21 C23 C24 163.3(10) . . . . ?
C20 C21 C23 C25 99.0(15) . . . . ?
C22 C21 C23 C25 -78.6(15) . . . . ?
C30 C27 C28 C29 -5(4) . . . . ?
C30 C27 C28 C19 175.7(16) . . . . ?
C18 C19 C28 C27 -14(3) . . . . ?
C20 C19 C28 C27 164.0(17) . . . . ?
C18 C19 C28 C29 166(2) . . . . ?
C20 C19 C28 C29 -16(3) . . . . ?
C27 C28 C29 N3 133(12) . . . . ?
C19 C28 C29 N3 -48(14) . . . . ?
C28 C27 C30 C31 -160.2(17) . . . . ?
C28 C27 C30 C35 23(2) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C27 C30 C31 C32 -177.0(11) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 C41 179.9(14) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C41 C32 C33 C34 -179.9(13) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C36 175.6(18) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C36 C34 C35 C30 -175.6(18) . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C27 C30 C35 C34 176.5(13) . . . . ?
C33 C34 C36 C37 -135.9(14) . . . . ?
C35 C34 C36 C37 40(2) . . . . ?
C33 C34 C36 C39 94.3(15) . . . . ?
C35 C34 C36 C39 -90.1(16) . . . . ?
C33 C34 C36 C38 -17.4(19) . . . . ?
C35 C34 C36 C38 158.2(13) . . . . ?
C43 C40 C41 C42 -4(4) . . . . ?
C43 C40 C41 C32 170.8(15) . . . . ?
C31 C32 C41 C40 -15(3) . . . . ?
C33 C32 C41 C40 164.8(16) . . . . ?
C31 C32 C41 C42 161(2) . . . . ?
C33 C32 C41 C42 -19(2) . . . . ?
C40 C41 C42 N4 -140(10) . . . . ?
C32 C41 C42 N4 44(12) . . . . ?
C41 C40 C43 C44 -157.5(16) . . . . ?
C41 C40 C43 C48 28(2) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C40 C43 C44 C45 -175.0(10) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C54 176.9(14) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C54 C45 C46 C47 -177.0(14) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 C49 -175.5(17) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C49 C47 C48 C43 175.7(16) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C40 C43 C48 C47 174.6(11) . . . . ?
C46 C47 C49 C51 -144.9(14) . . . . ?
C48 C47 C49 C51 39.5(19) . . . . ?
C46 C47 C49 C50 -30(2) . . . . ?
C48 C47 C49 C50 154.7(13) . . . . ?
C46 C47 C49 C52 91.3(18) . . . . ?
C48 C47 C49 C52 -84.3(16) . . . . ?
C56 C53 C54 C55 19(4) . . . . ?
C56 C53 C54 C45 177.3(15) . . . . ?
C44 C45 C54 C53 -12(3) . . . . ?
C46 C45 C54 C53 164.8(18) . . . . ?
C44 C45 C54 C55 149(2) . . . . ?
C46 C45 C54 C55 -34(3) . . . . ?
C53 C54 C55 N5 -67(11) . . . . ?
C45 C54 C55 N5 132(9) . . . . ?
C54 C53 C56 C57 -158.0(19) . . . . ?
C54 C53 C56 C61 15(2) . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
C53 C56 C57 C58 173.5(9) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C56 C57 C58 C2 172.5(13) . . . . ?
C1 C2 C58 C59 177.7(15) . . . . ?
C3 C2 C58 C59 -21(6) . . . . ?
C1 C2 C58 C57 5(3) . . . . ?
C3 C2 C58 C57 167(5) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C2 C58 C59 C60 -172.4(13) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C58 C59 C60 C62 -179.8(15) . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
C62 C60 C61 C56 179.8(13) . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
C53 C56 C61 C60 -173.1(10) . . . . ?
C61 C60 C62 C65 -73.7(15) . . . . ?
C59 C60 C62 C65 106.0(14) . . . . ?
C61 C60 C62 C63 49.8(16) . . . . ?
C59 C60 C62 C63 -130.4(13) . . . . ?
C61 C60 C62 C64 166.3(10) . . . . ?
C59 C60 C62 C64 -14.0(17) . . . . ?
C58D C1D C2D C3D -2(8) . . . . ?
C58D C1D C2D C4D 177.2(14) . . . . ?
C1D C2D C3D N1D 4(41) . . . . ?
C4D C2D C3D N1D -175(36) . . . . ?
C2D C1D C58D C57D 158.5(17) . . . . ?
C2D C1D C58D C59D -17(2) . . . . ?
C59D C58D C57D C56D 0.0 . . . . ?
C1D C58D C57D C56D -175.7(9) . . . . ?
C58D C57D C56D C61D 0.0 . . . . ?
C58D C57D C56D C54D 178.4(14) . . . . ?
C57D C56D C61D C60D 0.0 . . . . ?
C54D C56D C61D C60D -178.4(14) . . . . ?
C56D C61D C60D C59D 0.0 . . . . ?
C56D C61D C60D C62D 178.0(14) . . . . ?
C61D C60D C59D C58D 0.0 . . . . ?
C62D C60D C59D C58D -178.2(13) . . . . ?
C57D C58D C59D C60D 0.0 . . . . ?
C1D C58D C59D C60D 175.2(10) . . . . ?
C59D C60D C62D C63D -167.4(10) . . . . ?
C61D C60D C62D C63D 14.5(16) . . . . ?
C59D C60D C62D C65D 77.4(14) . . . . ?
C61D C60D C62D C65D -100.7(14) . . . . ?
C59D C60D C62D C64D -46.0(16) . . . . ?
C61D C60D C62D C64D 135.9(12) . . . . ?
C45D C53D C54D C55D -2(4) . . . . ?
C45D C53D C54D C56D 178.9(15) . . . . ?
C57D C56D C54D C53D 12(3) . . . . ?
C61D C56D C54D C53D -169.3(18) . . . . ?
C57D C56D C54D C55D -167(2) . . . . ?
C61D C56D C54D C55D 12(3) . . . . ?
C53D C54D C55D N5D -69(12) . . . . ?
C56D C54D C55D N5D 110(10) . . . . ?
C54D C53D C45D C44D 166(2) . . . . ?
C54D C53D C45D C46D -11(2) . . . . ?
C46D C45D C44D C43D 0.0 . . . . ?
C53D C45D C44D C43D -177.6(10) . . . . ?
C45D C44D C43D C41D 173.4(13) . . . . ?
C45D C44D C43D C48D 0.0 . . . . ?
C41D C43D C48D C47D -173.7(13) . . . . ?
C44D C43D C48D C47D 0.0 . . . . ?
C43D C48D C47D C46D 0.0 . . . . ?
C43D C48D C47D C49D 178.4(17) . . . . ?
C48D C47D C46D C45D 0.0 . . . . ?
C49D C47D C46D C45D -178.6(15) . . . . ?
C44D C45D C46D C47D 0.0 . . . . ?
C53D C45D C46D C47D 177.5(11) . . . . ?
C48D C47D C49D C51D 9.6(19) . . . . ?
C46D C47D C49D C51D -171.9(12) . . . . ?
C48D C47D C49D C50D 127.0(15) . . . . ?
C46D C47D C49D C50D -54.5(19) . . . . ?
C48D C47D C49D C52D -107.3(14) . . . . ?
C46D C47D C49D C52D 71.2(16) . . . . ?
C32D C40D C41D C43D 179.7(15) . . . . ?
C32D C40D C41D C42D 8(4) . . . . ?
C48D C43D C41D C40D -170.7(15) . . . . ?
C44D C43D C41D C40D 16(3) . . . . ?
C48D C43D C41D C42D 2(3) . . . . ?
C44D C43D C41D C42D -171(2) . . . . ?
C40D C41D C42D N4D -178(100) . . . . ?
C43D C41D C42D N4D 9(21) . . . . ?
C41D C40D C32D C31D 164.0(17) . . . . ?
C41D C40D C32D C33D -18(2) . . . . ?
C33D C32D C31D C30D 0.0 . . . . ?
C40D C32D C31D C30D 177.6(11) . . . . ?
C32D C31D C30D C35D 0.0 . . . . ?
C32D C31D C30D C28D 176.4(15) . . . . ?
C31D C30D C35D C34D 0.0 . . . . ?
C28D C30D C35D C34D -176.3(16) . . . . ?
C30D C35D C34D C33D 0.0 . . . . ?
C30D C35D C34D C36D 174.6(18) . . . . ?
C35D C34D C33D C32D 0.0 . . . . ?
C36D C34D C33D C32D -174(2) . . . . ?
C31D C32D C33D C34D 0.0 . . . . ?
C40D C32D C33D C34D -177.4(12) . . . . ?
C35D C34D C36D C39D -69.9(17) . . . . ?
C33D C34D C36D C39D 104.2(16) . . . . ?
C35D C34D C36D C37D 43.1(18) . . . . ?
C33D C34D C36D C37D -142.7(14) . . . . ?
C35D C34D C36D C38D 168.2(14) . . . . ?
C33D C34D C36D C38D -18(2) . . . . ?
C19D C27D C28D C29D 1(4) . . . . ?
C19D C27D C28D C30D 178.7(16) . . . . ?
C35D C30D C28D C27D -156.6(17) . . . . ?
C31D C30D C28D C27D 27(3) . . . . ?
C35D C30D C28D C29D 21(3) . . . . ?
C31D C30D C28D C29D -155(2) . . . . ?
C27D C28D C29D N3D 131(8) . . . . ?
C30D C28D C29D N3D -47(10) . . . . ?
C28D C27D C19D C18D 149.1(17) . . . . ?
C28D C27D C19D C20D -29(2) . . . . ?
C20D C19D C18D C17D 0.0 . . . . ?
C27D C19D C18D C17D -178.1(10) . . . . ?
C19D C18D C17D C22D 0.0 . . . . ?
C19D C18D C17D C15D -174.2(13) . . . . ?
C18D C17D C22D C21D 0.0 . . . . ?
C15D C17D C22D C21D 174.3(13) . . . . ?
C17D C22D C21D C20D 0.0 . . . . ?
C17D C22D C21D C23D 179.2(16) . . . . ?
C22D C21D C20D C19D 0.0 . . . . ?
C23D C21D C20D C19D -179.3(14) . . . . ?
C18D C19D C20D C21D 0.0 . . . . ?
C27D C19D C20D C21D 177.9(11) . . . . ?
C22D C21D C23D C26D 23.4(19) . . . . ?
C20D C21D C23D C26D -157.3(11) . . . . ?
C22D C21D C23D C24D 143.3(13) . . . . ?
C20D C21D C23D C24D -37.4(19) . . . . ?
C22D C21D C23D C25D -94.1(15) . . . . ?
C20D C21D C23D C25D 85.1(15) . . . . ?
C6D C14D C15D C16D -14(6) . . . . ?
C6D C14D C15D C17D -178.9(15) . . . . ?
C18D C17D C15D C14D 3(3) . . . . ?
C22D C17D C15D C14D -171.4(16) . . . . ?
C18D C17D C15D C16D -165(4) . . . . ?
C22D C17D C15D C16D 21(4) . . . . ?
C14D C15D C16D N2D 18(29) . . . . ?
C17D C15D C16D N2D -174(25) . . . . ?
C15D C14D C6D C5D 169.3(16) . . . . ?
C15D C14D C6D C7D -9(2) . . . . ?
C7D C6D C5D C4D 0.0 . . . . ?
C14D C6D C5D C4D -178.4(10) . . . . ?
C6D C5D C4D C9D 0.0 . . . . ?
C6D C5D C4D C2D -179.7(13) . . . . ?
C1D C2D C4D C5D 19(3) . . . . ?
C3D C2D C4D C5D -162(5) . . . . ?
C1D C2D C4D C9D -160.8(17) . . . . ?
C3D C2D C4D C9D 18(6) . . . . ?
C5D C4D C9D C8D 0.0 . . . . ?
C2D C4D C9D C8D 179.7(14) . . . . ?
C4D C9D C8D C7D 0.0 . . . . ?
C4D C9D C8D C10D 178.8(18) . . . . ?
C9D C8D C7D C6D 0.0 . . . . ?
C10D C8D C7D C6D -178.9(17) . . . . ?
C5D C6D C7D C8D 0.0 . . . . ?
C14D C6D C7D C8D 178.2(11) . . . . ?
C7D C8D C10D C13D 124.6(15) . . . . ?
C9D C8D C10D C13D -54(2) . . . . ?
C7D C8D C10D C11D -1(2) . . . . ?
C9D C8D C10D C11D -179.4(14) . . . . ?
C7D C8D C10D C12D -119.9(15) . . . . ?
C9D C8D C10D C12D 61.3(19) . . . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.060




