# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1_Imi_CHCl3_pent
_database_code_depnum_ccdc_archive 'CCDC 1428618'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         
'C81 H108 N4 O9, C3 H6 N2 O, 0.653(C5 H12), 2.347(C H Cl3)'
_chemical_formula_sum            'C89.62 H124.18 Cl7.05 N6 O10'
_chemical_formula_weight         1695.54

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

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

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

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

_cell_length_a                   15.2163(4)
_cell_length_b                   29.5270(15)
_cell_length_c                   20.3699(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.916(3)
_cell_angle_gamma                90
_cell_volume                     9140.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             3615
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.277
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4736
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS 2008 (Sheldrick, 1996)'

_diffrn_ambient_temperature      123.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  APEXII
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ scans + ω scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            49692
_diffrn_reflns_av_unetI/netI     0.2052
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             19310
_reflns_number_gt                7664
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+12.4420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         19310
_refine_ls_number_parameters     1115
_refine_ls_number_restraints     1625
_refine_ls_R_factor_all          0.2346
_refine_ls_R_factor_gt           0.0878
_refine_ls_wR_factor_ref         0.2164
_refine_ls_wR_factor_gt          0.1596
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2706(2) 0.87935(13) 0.23202(19) 0.0262(10) Uani 1 1 d . . . . .
C1A C 0.1935(3) 0.87515(18) 0.2719(2) 0.0297(12) Uani 1 1 d . U . . .
H1A1 H 0.1516 0.8537 0.2499 0.036 Uiso 1 1 calc R U . . .
H1A2 H 0.1641 0.9050 0.2734 0.036 Uiso 1 1 calc R U . . .
C2A C 0.2133(3) 0.85928(17) 0.3411(2) 0.0270(11) Uani 1 1 d . U . . .
O3A O 0.1697(2) 0.87291(12) 0.38620(17) 0.0391(9) Uani 1 1 d . . . . .
N4A N 0.2799(2) 0.82927(14) 0.34889(19) 0.0282(10) Uani 1 1 d . . . . .
H4A H 0.3065 0.8191 0.3145 0.034 Uiso 1 1 calc R U . . .
C5A C 0.3073(3) 0.81392(18) 0.4147(2) 0.0335(12) Uani 1 1 d . U . . .
H5A1 H 0.2819 0.8346 0.4469 0.040 Uiso 1 1 calc R U . . .
H5A2 H 0.3721 0.8165 0.4201 0.040 Uiso 1 1 calc R U . . .
C6A C 0.2818(3) 0.76620(18) 0.4314(2) 0.0324(12) Uani 1 1 d . U . . .
H6A1 H 0.2841 0.7624 0.4798 0.039 Uiso 1 1 calc R U . . .
H6A2 H 0.2207 0.7603 0.4145 0.039 Uiso 1 1 calc R U . . .
O7A O 0.34074(19) 0.73415(12) 0.40294(15) 0.0320(8) Uani 1 1 d . . . . .
C8A C 0.3512(3) 0.69457(18) 0.4394(2) 0.0256(11) Uani 1 1 d . U . . .
C9A C 0.3033(3) 0.65617(18) 0.4215(2) 0.0274(11) Uani 1 1 d . U . . .
C10A C 0.3150(3) 0.61731(18) 0.4605(2) 0.0296(11) Uani 1 1 d . U . . .
H10A H 0.2808 0.5912 0.4495 0.035 Uiso 1 1 calc R U . . .
C11A C 0.3741(3) 0.61534(17) 0.5142(2) 0.0277(11) Uani 1 1 d . U . . .
C12A C 0.4223(3) 0.65449(17) 0.5295(2) 0.0239(10) Uani 1 1 d . U . . .
H12A H 0.4633 0.6540 0.5663 0.029 Uiso 1 1 calc R U . . .
C13A C 0.4126(3) 0.69426(17) 0.4929(2) 0.0239(10) Uani 1 1 d . U . . .
C14A C 0.3899(3) 0.57279(18) 0.5560(3) 0.0351(12) Uani 1 1 d . U . . .
C15A C 0.3349(3) 0.53219(19) 0.5301(3) 0.0467(15) Uani 1 1 d . U . . .
H15A H 0.2722 0.5400 0.5295 0.070 Uiso 1 1 calc R U . . .
H15B H 0.3461 0.5060 0.5590 0.070 Uiso 1 1 calc R U . . .
H15C H 0.3512 0.5247 0.4855 0.070 Uiso 1 1 calc R U . . .
C16A C 0.3674(4) 0.5820(2) 0.6275(3) 0.0507(15) Uani 1 1 d . U . . .
H16A H 0.4055 0.6060 0.6459 0.076 Uiso 1 1 calc R U . . .
H16B H 0.3764 0.5543 0.6535 0.076 Uiso 1 1 calc R U . . .
H16C H 0.3057 0.5914 0.6287 0.076 Uiso 1 1 calc R U . . .
C17A C 0.4877(3) 0.5591(2) 0.5541(3) 0.0441(14) Uani 1 1 d . U . . .
H17A H 0.5018 0.5525 0.5086 0.066 Uiso 1 1 calc R U . . .
H17B H 0.4986 0.5321 0.5812 0.066 Uiso 1 1 calc R U . . .
H17C H 0.5248 0.5840 0.5711 0.066 Uiso 1 1 calc R U . . .
C18A C 0.4717(3) 0.73432(17) 0.5083(2) 0.0278(11) Uani 1 1 d . U . . .
H18A H 0.4900 0.7339 0.5557 0.033 Uiso 1 1 calc R U . . .
H18B H 0.4384 0.7626 0.4993 0.033 Uiso 1 1 calc R U . . .
C19A C 0.5542(3) 0.73400(17) 0.4675(2) 0.0270(11) Uani 1 1 d . U . . .
C20A C 0.5836(3) 0.77248(17) 0.4376(2) 0.0256(11) Uani 1 1 d . U . . .
C22A C 0.7055(3) 0.73144(18) 0.3981(2) 0.0320(12) Uani 1 1 d . U . . .
H22A H 0.7573 0.7307 0.3740 0.038 Uiso 1 1 calc R U . . .
C23A C 0.6789(3) 0.69170(17) 0.4281(2) 0.0274(11) Uani 1 1 d . U . . .
C24A C 0.6021(3) 0.69365(17) 0.4629(2) 0.0272(11) Uani 1 1 d . U . . .
H24A H 0.5820 0.6671 0.4839 0.033 Uiso 1 1 calc R U . . .
C21A C 0.6606(3) 0.77175(17) 0.4013(2) 0.0293(11) Uani 1 1 d . U . . .
O25A O 0.53562(17) 0.81260(11) 0.44039(15) 0.0273(8) Uani 1 1 d . . . . .
C26A C 0.5611(3) 0.84020(19) 0.4954(3) 0.0385(14) Uani 1 1 d . . . . .
H26A H 0.5557 0.8228 0.5360 0.046 Uiso 1 1 calc R U . . .
H26B H 0.5228 0.8669 0.4961 0.046 Uiso 1 1 calc R U . . .
H26C H 0.6223 0.8499 0.4920 0.046 Uiso 1 1 calc R U . . .
C27A C 0.7339(3) 0.64838(18) 0.4236(3) 0.0341(12) Uani 1 1 d . U . . .
C28A C 0.6901(3) 0.60763(18) 0.4552(3) 0.0366(13) Uani 1 1 d . U . . .
H28A H 0.6818 0.6141 0.5016 0.055 Uiso 1 1 calc R U . . .
H28B H 0.7278 0.5809 0.4516 0.055 Uiso 1 1 calc R U . . .
H28C H 0.6329 0.6019 0.4325 0.055 Uiso 1 1 calc R U . . .
C29A C 0.8241(3) 0.65533(19) 0.4598(3) 0.0443(15) Uani 1 1 d . U . . .
H29A H 0.8159 0.6618 0.5063 0.066 Uiso 1 1 calc R U . . .
H29B H 0.8544 0.6808 0.4400 0.066 Uiso 1 1 calc R U . . .
H29C H 0.8595 0.6278 0.4561 0.066 Uiso 1 1 calc R U . . .
C30A C 0.7460(3) 0.6375(2) 0.3510(3) 0.0460(14) Uani 1 1 d . U . . .
H30A H 0.7822 0.6102 0.3478 0.069 Uiso 1 1 calc R U . . .
H30B H 0.7752 0.6629 0.3303 0.069 Uiso 1 1 calc R U . . .
H30C H 0.6884 0.6323 0.3286 0.069 Uiso 1 1 calc R U . . .
C31A C 0.6911(3) 0.81557(17) 0.3694(2) 0.0322(12) Uani 1 1 d . U . . .
H31A H 0.6385 0.8337 0.3556 0.039 Uiso 1 1 calc R U . . .
H31B H 0.7256 0.8334 0.4028 0.039 Uiso 1 1 calc R U . . .
C1B C 0.3235(3) 0.91816(18) 0.2544(2) 0.0323(13) Uani 1 1 d . U . . .
H1B1 H 0.3300 0.9173 0.3030 0.039 Uiso 1 1 calc R U . . .
H1B2 H 0.2912 0.9462 0.2420 0.039 Uiso 1 1 calc R U . . .
C2B C 0.4150(3) 0.92060(19) 0.2272(2) 0.0293(12) Uani 1 1 d . U . . .
C5B C 0.5332(3) 0.8820(2) 0.1753(3) 0.0381(14) Uani 1 1 d . U . . .
H5B1 H 0.5387 0.9111 0.1518 0.046 Uiso 1 1 calc R U . . .
H5B2 H 0.5314 0.8575 0.1421 0.046 Uiso 1 1 calc R U . . .
C6B C 0.6142(3) 0.87544(18) 0.2210(3) 0.0360(13) Uani 1 1 d . U . . .
H6B1 H 0.6670 0.8867 0.1998 0.043 Uiso 1 1 calc R U . . .
H6B2 H 0.6077 0.8927 0.2621 0.043 Uiso 1 1 calc R U . . .
C8B C 0.7117(3) 0.81441(16) 0.2461(2) 0.0265(11) Uani 1 1 d . U . . .
C9B C 0.7463(3) 0.80867(17) 0.3105(2) 0.0284(11) Uani 1 1 d . U . . .
C10B C 0.8331(3) 0.79423(16) 0.3191(2) 0.0269(11) Uani 1 1 d . U . . .
H10B H 0.8582 0.7910 0.3625 0.032 Uiso 1 1 calc R U . . .
C11B C 0.8849(3) 0.78434(17) 0.2662(2) 0.0280(11) Uani 1 1 d . U . . .
C12B C 0.8486(3) 0.79170(16) 0.2036(2) 0.0276(11) Uani 1 1 d . U . . .
H12B H 0.8839 0.7865 0.1671 0.033 Uiso 1 1 calc R U . . .
C13B C 0.7617(3) 0.80653(17) 0.1917(2) 0.0280(11) Uani 1 1 d . U . . .
C14B C 0.9778(3) 0.76476(19) 0.2793(2) 0.0319(12) Uani 1 1 d . U . . .
C15B C 0.9697(3) 0.71879(19) 0.3138(3) 0.0378(13) Uani 1 1 d . U . . .
H15D H 0.9350 0.6981 0.2852 0.057 Uiso 1 1 calc R U . . .
H15E H 0.9405 0.7229 0.3552 0.057 Uiso 1 1 calc R U . . .
H15F H 1.0285 0.7060 0.3230 0.057 Uiso 1 1 calc R U . . .
C16B C 1.0330(3) 0.7967(2) 0.3229(3) 0.0445(14) Uani 1 1 d . U . . .
H16D H 1.0932 0.7850 0.3283 0.067 Uiso 1 1 calc R U . . .
H16E H 1.0075 0.7991 0.3659 0.067 Uiso 1 1 calc R U . . .
H16F H 1.0339 0.8268 0.3024 0.067 Uiso 1 1 calc R U . . .
C17B C 1.0250(3) 0.7573(2) 0.2156(2) 0.0409(14) Uani 1 1 d . U . . .
H17D H 1.0303 0.7863 0.1926 0.061 Uiso 1 1 calc R U . . .
H17E H 0.9911 0.7360 0.1874 0.061 Uiso 1 1 calc R U . . .
H17F H 1.0838 0.7449 0.2260 0.061 Uiso 1 1 calc R U . . .
C18B C 0.7233(3) 0.80888(17) 0.1223(2) 0.0307(11) Uani 1 1 d . U . . .
H18C H 0.7699 0.8183 0.0931 0.037 Uiso 1 1 calc R U . . .
H18D H 0.6768 0.8324 0.1199 0.037 Uiso 1 1 calc R U . . .
C19B C 0.6844(3) 0.76453(18) 0.0975(2) 0.0276(11) Uani 1 1 d . U . . .
C20B C 0.6019(3) 0.76276(18) 0.0642(2) 0.0267(11) Uani 1 1 d . U . . .
C21B C 0.5648(3) 0.72211(17) 0.0436(2) 0.0265(11) Uani 1 1 d . U . . .
C22B C 0.6125(3) 0.68227(18) 0.0544(2) 0.0301(11) Uani 1 1 d . U . . .
H22B H 0.5877 0.6544 0.0395 0.036 Uiso 1 1 calc R U . . .
C23B C 0.6966(3) 0.68223(18) 0.0869(2) 0.0287(11) Uani 1 1 d . U . . .
C24B C 0.7295(3) 0.72397(18) 0.1080(2) 0.0317(12) Uani 1 1 d . U . . .
H24B H 0.7856 0.7248 0.1307 0.038 Uiso 1 1 calc R U . . .
C26B C 0.5730(3) 0.8259(2) -0.0039(3) 0.0422(15) Uani 1 1 d . . . . .
H26D H 0.6350 0.8351 -0.0017 0.051 Uiso 1 1 calc R U . . .
H26E H 0.5355 0.8528 -0.0086 0.051 Uiso 1 1 calc R U . . .
H26F H 0.5617 0.8059 -0.0418 0.051 Uiso 1 1 calc R U . . .
C27B C 0.7476(3) 0.63904(18) 0.1033(3) 0.0345(12) Uani 1 1 d . U . . .
C28B C 0.8448(3) 0.6433(2) 0.0884(3) 0.0425(14) Uani 1 1 d . U . . .
H28D H 0.8499 0.6489 0.0414 0.064 Uiso 1 1 calc R U . . .
H28E H 0.8756 0.6152 0.1009 0.064 Uiso 1 1 calc R U . . .
H28F H 0.8711 0.6686 0.1136 0.064 Uiso 1 1 calc R U . . .
C29B C 0.7095(3) 0.59772(19) 0.0677(3) 0.0481(15) Uani 1 1 d . U . . .
H29D H 0.6501 0.5918 0.0824 0.072 Uiso 1 1 calc R U . . .
H29E H 0.7471 0.5714 0.0777 0.072 Uiso 1 1 calc R U . . .
H29F H 0.7065 0.6033 0.0203 0.072 Uiso 1 1 calc R U . . .
C30B C 0.7438(4) 0.6311(2) 0.1785(3) 0.0497(15) Uani 1 1 d . U . . .
H30D H 0.7724 0.6564 0.2022 0.074 Uiso 1 1 calc R U . . .
H30E H 0.7743 0.6029 0.1905 0.074 Uiso 1 1 calc R U . . .
H30F H 0.6822 0.6291 0.1902 0.074 Uiso 1 1 calc R U . . .
C31B C 0.4720(3) 0.72267(17) 0.0109(3) 0.0330(12) Uani 1 1 d . U . . .
H31C H 0.4383 0.7470 0.0316 0.040 Uiso 1 1 calc R U . . .
H31D H 0.4768 0.7309 -0.0359 0.040 Uiso 1 1 calc R U . . .
N4B N 0.4500(2) 0.88191(14) 0.20853(19) 0.0311(10) Uani 1 1 d . . . . .
H4B H 0.4233 0.8561 0.2161 0.037 Uiso 1 1 calc R U . . .
O3B O 0.4513(2) 0.95779(12) 0.22416(17) 0.0374(9) Uani 1 1 d . . . . .
O7B O 0.62381(18) 0.82810(12) 0.23555(17) 0.0345(9) Uani 1 1 d . . . . .
O25B O 0.55395(18) 0.80251(11) 0.05450(15) 0.0290(8) Uani 1 1 d . . . . .
C1C C 0.2421(3) 0.88405(18) 0.1628(2) 0.0324(12) Uani 1 1 d . U . . .
H1C1 H 0.2936 0.8909 0.1367 0.039 Uiso 1 1 calc R U . . .
H1C2 H 0.2003 0.9097 0.1576 0.039 Uiso 1 1 calc R U . . .
C2C C 0.1979(3) 0.84101(18) 0.1365(2) 0.0292(12) Uani 1 1 d . U . . .
C5C C 0.2094(3) 0.75873(18) 0.1247(3) 0.0336(13) Uani 1 1 d . U . . .
H5C1 H 0.1473 0.7627 0.1090 0.040 Uiso 1 1 calc R U . . .
H5C2 H 0.2103 0.7378 0.1627 0.040 Uiso 1 1 calc R U . . .
C6C C 0.2584(3) 0.73696(18) 0.0709(2) 0.0323(12) Uani 1 1 d . U . . .
H6C1 H 0.2182 0.7169 0.0446 0.039 Uiso 1 1 calc R U . . .
H6C2 H 0.2803 0.7606 0.0415 0.039 Uiso 1 1 calc R U . . .
C8C C 0.3522(3) 0.67465(17) 0.0577(2) 0.0298(11) Uani 1 1 d . U . . .
C9C C 0.4197(3) 0.67985(17) 0.0137(2) 0.0292(11) Uani 1 1 d . U . . .
C10C C 0.4359(3) 0.64316(17) -0.0275(2) 0.0300(11) Uani 1 1 d . U . . .
H10C H 0.4820 0.6457 -0.0570 0.036 Uiso 1 1 calc R U . . .
C11C C 0.3881(3) 0.60342(18) -0.0271(2) 0.0298(11) Uani 1 1 d . U . . .
C12C C 0.3233(3) 0.59943(18) 0.0193(2) 0.0306(11) Uani 1 1 d . U . . .
H12C H 0.2906 0.5721 0.0213 0.037 Uiso 1 1 calc R U . . .
C13C C 0.3057(3) 0.63448(17) 0.0623(2) 0.0274(11) Uani 1 1 d . U . . .
C14C C 0.4068(3) 0.56547(18) -0.0752(3) 0.0354(12) Uani 1 1 d . U . . .
C15C C 0.5043(3) 0.5509(2) -0.0638(3) 0.0462(15) Uani 1 1 d . U . . .
H15G H 0.5150 0.5415 -0.0180 0.069 Uiso 1 1 calc R U . . .
H15H H 0.5427 0.5764 -0.0734 0.069 Uiso 1 1 calc R U . . .
H15I H 0.5166 0.5255 -0.0930 0.069 Uiso 1 1 calc R U . . .
C16C C 0.3914(4) 0.5832(2) -0.1460(3) 0.0501(15) Uani 1 1 d . U . . .
H16G H 0.4037 0.5590 -0.1772 0.075 Uiso 1 1 calc R U . . .
H16H H 0.4306 0.6089 -0.1530 0.075 Uiso 1 1 calc R U . . .
H16I H 0.3300 0.5930 -0.1530 0.075 Uiso 1 1 calc R U . . .
C17C C 0.3503(3) 0.52379(19) -0.0665(3) 0.0431(14) Uani 1 1 d . U . . .
H17G H 0.3611 0.5118 -0.0220 0.065 Uiso 1 1 calc R U . . .
H17H H 0.3652 0.5007 -0.0986 0.065 Uiso 1 1 calc R U . . .
H17I H 0.2880 0.5320 -0.0732 0.065 Uiso 1 1 calc R U . . .
C18C C 0.2384(3) 0.62819(18) 0.1143(2) 0.0319(12) Uani 1 1 d . U . . .
H18E H 0.2013 0.6557 0.1157 0.038 Uiso 1 1 calc R U . . .
H18F H 0.1996 0.6024 0.1016 0.038 Uiso 1 1 calc R U . . .
C19C C 0.2795(3) 0.61951(18) 0.1823(2) 0.0299(11) Uani 1 1 d . U . . .
C20C C 0.2437(3) 0.63846(17) 0.2384(2) 0.0285(11) Uani 1 1 d . U . . .
C21C C 0.2835(3) 0.63269(18) 0.3004(2) 0.0299(12) Uani 1 1 d . U . . .
C22C C 0.3578(3) 0.60522(18) 0.3070(2) 0.0325(12) Uani 1 1 d . U . . .
H22C H 0.3859 0.6011 0.3493 0.039 Uiso 1 1 calc R U . . .
C23C C 0.3919(3) 0.58380(18) 0.2534(2) 0.0301(11) Uani 1 1 d . U . . .
C24C C 0.3537(3) 0.59222(17) 0.1914(2) 0.0304(12) Uani 1 1 d . U . . .
H24C H 0.3789 0.5790 0.1542 0.037 Uiso 1 1 calc R U . . .
C26C C 0.0904(3) 0.63420(19) 0.2264(3) 0.0417(15) Uani 1 1 d . . . . .
H26G H 0.0976 0.6117 0.1918 0.050 Uiso 1 1 calc R U . . .
H26H H 0.0373 0.6522 0.2160 0.050 Uiso 1 1 calc R U . . .
H26I H 0.0847 0.6188 0.2686 0.050 Uiso 1 1 calc R U . . .
C27C C 0.4686(3) 0.54971(19) 0.2621(2) 0.0346(12) Uani 1 1 d . U . . .
C28C C 0.5335(3) 0.5560(2) 0.2071(3) 0.0537(17) Uani 1 1 d . U . . .
H28G H 0.5822 0.5345 0.2134 0.081 Uiso 1 1 calc R U . . .
H28H H 0.5567 0.5870 0.2085 0.081 Uiso 1 1 calc R U . . .
H28I H 0.5029 0.5506 0.1643 0.081 Uiso 1 1 calc R U . . .
C29C C 0.4320(4) 0.5020(2) 0.2579(3) 0.0529(16) Uani 1 1 d . U . . .
H29G H 0.3912 0.4974 0.2930 0.079 Uiso 1 1 calc R U . . .
H29H H 0.4804 0.4802 0.2629 0.079 Uiso 1 1 calc R U . . .
H29I H 0.4008 0.4976 0.2151 0.079 Uiso 1 1 calc R U . . .
C30C C 0.5204(4) 0.5566(2) 0.3271(3) 0.0588(18) Uani 1 1 d . U . . .
H30G H 0.4812 0.5526 0.3634 0.088 Uiso 1 1 calc R U . . .
H30H H 0.5452 0.5872 0.3287 0.088 Uiso 1 1 calc R U . . .
H30I H 0.5682 0.5343 0.3311 0.088 Uiso 1 1 calc R U . . .
C31C C 0.2437(3) 0.65504(19) 0.3597(2) 0.0355(13) Uani 1 1 d . U . . .
H31E H 0.2270 0.6865 0.3478 0.043 Uiso 1 1 calc R U . . .
H31F H 0.1891 0.6387 0.3695 0.043 Uiso 1 1 calc R U . . .
N4C N 0.2433(2) 0.80233(14) 0.1473(2) 0.0318(10) Uani 1 1 d . . . . .
H4C H 0.2950 0.8035 0.1686 0.038 Uiso 1 1 calc R U . . .
O3C O 0.1253(2) 0.84234(12) 0.10639(17) 0.0383(9) Uani 1 1 d . . . . .
O7C O 0.33156(19) 0.71092(12) 0.09829(16) 0.0346(9) Uani 1 1 d . . . . .
O25C O 0.16573(18) 0.66351(12) 0.23058(16) 0.0317(8) Uani 1 1 d . . . . .
O6G O 0.3877(2) 0.79356(12) 0.24304(16) 0.0379(9) Uani 1 1 d D U . . .
C1G C 0.4391(3) 0.76020(18) 0.2449(2) 0.0277(11) Uani 1 1 d D U . . .
N2G N 0.4724(9) 0.7403(4) 0.1925(4) 0.048(3) Uani 0.554(17) 1 d D U P A 1
H2G H 0.4661 0.7506 0.1520 0.058 Uiso 0.554(17) 1 calc R U P A 1
C3G C 0.5201(10) 0.6996(4) 0.2116(4) 0.043(3) Uani 0.554(17) 1 d D U P A 1
H3G1 H 0.5777 0.6983 0.1913 0.051 Uiso 0.554(17) 1 calc R U P A 1
H3G2 H 0.4858 0.6721 0.1993 0.051 Uiso 0.554(17) 1 calc R U P A 1
C4G C 0.5313(10) 0.7044(4) 0.2855(5) 0.047(3) Uani 0.554(17) 1 d D U P A 1
H4G1 H 0.5145 0.6762 0.3080 0.056 Uiso 0.554(17) 1 calc R U P A 1
H4G2 H 0.5928 0.7122 0.2992 0.056 Uiso 0.554(17) 1 calc R U P A 1
N5G N 0.4723(8) 0.7411(4) 0.2995(3) 0.040(3) Uani 0.554(17) 1 d D U P A 1
H5G H 0.4599 0.7496 0.3394 0.048 Uiso 0.554(17) 1 calc R U P A 1
N2G' N 0.5004(9) 0.7515(4) 0.2012(5) 0.040(3) Uani 0.446(17) 1 d D U P A 2
H2G' H 0.5052 0.7661 0.1638 0.048 Uiso 0.446(17) 1 calc R U P A 2
C3G' C 0.5574(9) 0.7147(5) 0.2241(8) 0.044(3) Uani 0.446(17) 1 d D U P A 2
H3G3 H 0.6140 0.7263 0.2435 0.053 Uiso 0.446(17) 1 calc R U P A 2
H3G4 H 0.5690 0.6934 0.1881 0.053 Uiso 0.446(17) 1 calc R U P A 2
C4G' C 0.5034(10) 0.6927(5) 0.2757(9) 0.047(4) Uani 0.446(17) 1 d D U P A 2
H4G3 H 0.4727 0.6654 0.2581 0.056 Uiso 0.446(17) 1 calc R U P A 2
H4G4 H 0.5405 0.6844 0.3151 0.056 Uiso 0.446(17) 1 calc R U P A 2
N5G' N 0.4418(9) 0.7281(4) 0.2901(6) 0.042(3) Uani 0.446(17) 1 d D U P A 2
H5G' H 0.4098 0.7282 0.3250 0.051 Uiso 0.446(17) 1 calc R U P A 2
C1S C 0.3909(3) 1.01208(15) 0.1041(2) 0.0517(15) Uani 1 1 d D U . . .
H1S H 0.4399 1.0044 0.1368 0.062 Uiso 1 1 calc R U . . .
Cl1S Cl 0.29821(10) 1.02749(6) 0.14681(8) 0.0689(5) Uani 1 1 d D U . . .
Cl2S Cl 0.42444(11) 1.05751(7) 0.05552(10) 0.0786(6) Uani 1 1 d D U . . .
Cl3S Cl 0.36872(12) 0.96467(7) 0.05459(9) 0.0742(5) Uani 1 1 d D U . . .
C1T C 0.8753(3) 0.50600(18) 0.2867(2) 0.0515(15) Uani 1 1 d D U . . .
H1T H 0.9156 0.4812 0.2738 0.062 Uiso 1 1 calc R U . . .
Cl1T Cl 0.92499(9) 0.55805(6) 0.26994(9) 0.0676(5) Uani 1 1 d D U . . .
Cl2T Cl 0.77497(10) 0.49951(7) 0.24210(11) 0.0923(7) Uani 1 1 d D U . . .
Cl3T Cl 0.86000(11) 0.50126(7) 0.37121(9) 0.0789(6) Uani 1 1 d D U . . .
C1U C 0.0609(7) 0.4905(3) 0.1209(8) 0.120(4) Uani 0.347(5) 1 d D U P B 1
H1U H 0.0750 0.4937 0.1691 0.143 Uiso 0.347(5) 1 calc R U P B 1
Cl1U Cl 0.0115(5) 0.5405(2) 0.0907(3) 0.102(3) Uani 0.347(5) 1 d D U P B 1
Cl2U Cl 0.1589(7) 0.4825(4) 0.0802(6) 0.177(4) Uani 0.347(5) 1 d D U P B 1
Cl3U Cl -0.0048(7) 0.4423(3) 0.1068(4) 0.145(3) Uani 0.347(5) 1 d D U P B 1
C1V C -0.0820(10) 0.4540(5) 0.1028(7) 0.118(4) Uani 0.653(5) 1 d D U P B 2
H1V1 H -0.1346 0.4680 0.1199 0.177 Uiso 0.653(5) 1 calc R U P B 2
H1V2 H -0.0660 0.4271 0.1288 0.177 Uiso 0.653(5) 1 calc R U P B 2
H1V3 H -0.0941 0.4453 0.0568 0.177 Uiso 0.653(5) 1 calc R U P B 2
C2V C -0.0071(9) 0.4874(6) 0.1072(9) 0.155(4) Uani 0.653(5) 1 d D U P B 2
H2V1 H 0.0044 0.4971 0.1534 0.186 Uiso 0.653(5) 1 calc R U P B 2
H2V2 H -0.0222 0.5145 0.0804 0.186 Uiso 0.653(5) 1 calc R U P B 2
C3V C 0.0761(8) 0.4639(5) 0.0813(7) 0.127(4) Uani 0.653(5) 1 d D U P B 2
H3V1 H 0.0891 0.4343 0.1026 0.152 Uiso 0.653(5) 1 calc R U P B 2
H3V2 H 0.0736 0.4606 0.0328 0.152 Uiso 0.653(5) 1 calc R U P B 2
C4V C 0.1397(9) 0.5022(6) 0.1063(11) 0.143(5) Uani 0.653(5) 1 d D U P B 2
H4V1 H 0.1270 0.5306 0.0818 0.172 Uiso 0.653(5) 1 calc R U P B 2
H4V2 H 0.1326 0.5080 0.1537 0.172 Uiso 0.653(5) 1 calc R U P B 2
C5V C 0.2321(11) 0.4863(6) 0.0952(9) 0.155(5) Uani 0.653(5) 1 d D U P B 2
H5V1 H 0.2443 0.4587 0.1207 0.232 Uiso 0.653(5) 1 calc R U P B 2
H5V2 H 0.2741 0.5099 0.1094 0.232 Uiso 0.653(5) 1 calc R U P B 2
H5V3 H 0.2377 0.4800 0.0484 0.232 Uiso 0.653(5) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1B 1.461(6) . ?
N1 C1C 1.462(6) . ?
N1 C1A 1.465(5) . ?
C1A C2A 1.501(6) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A O3A 1.228(5) . ?
C2A N4A 1.349(6) . ?
N4A C5A 1.456(6) . ?
N4A H4A 0.8800 . ?
C5A C6A 1.505(7) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A O7A 1.446(5) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
O7A C8A 1.389(6) . ?
C8A C9A 1.386(7) . ?
C8A C13A 1.399(6) . ?
C9A C10A 1.402(7) . ?
C9A C31C 1.513(6) . ?
C10A C11A 1.383(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.395(6) . ?
C11A C14A 1.530(7) . ?
C12A C13A 1.396(6) . ?
C12A H12A 0.9500 . ?
C13A C18A 1.510(6) . ?
C14A C16A 1.537(7) . ?
C14A C15A 1.540(7) . ?
C14A C17A 1.544(6) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A C19A 1.541(6) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.375(6) . ?
C19A C24A 1.403(7) . ?
C20A O25A 1.394(5) . ?
C20A C21A 1.417(6) . ?
C22A C21A 1.375(7) . ?
C22A C23A 1.393(7) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.398(6) . ?
C23A C27A 1.534(7) . ?
C24A H24A 0.9500 . ?
C21A C31A 1.530(7) . ?
O25A C26A 1.424(5) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.532(7) . ?
C27A C30A 1.534(7) . ?
C27A C29A 1.538(7) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C9B 1.515(6) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C1B C2B 1.525(6) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B O3B 1.232(6) . ?
C2B N4B 1.325(6) . ?
C5B N4B 1.465(6) . ?
C5B C6B 1.518(6) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B O7B 1.435(6) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C8B C13B 1.396(6) . ?
C8B C9B 1.398(6) . ?
C8B O7B 1.403(5) . ?
C9B C10B 1.391(6) . ?
C10B C11B 1.398(6) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.381(6) . ?
C11B C14B 1.538(6) . ?
C12B C13B 1.402(6) . ?
C12B H12B 0.9500 . ?
C13B C18B 1.504(7) . ?
C14B C16B 1.519(7) . ?
C14B C17B 1.531(7) . ?
C14B C15B 1.536(7) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B C19B 1.513(7) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C24B 1.392(7) . ?
C19B C20B 1.397(6) . ?
C20B C21B 1.382(7) . ?
C20B O25B 1.391(6) . ?
C21B C22B 1.394(7) . ?
C21B C31B 1.531(6) . ?
C22B C23B 1.410(6) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.390(7) . ?
C23B C27B 1.521(7) . ?
C24B H24B 0.9500 . ?
C26B O25B 1.418(6) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C29B 1.519(7) . ?
C27B C28B 1.530(6) . ?
C27B C30B 1.554(7) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C9C 1.497(7) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
N4B H4B 0.8800 . ?
C1C C2C 1.522(7) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C O3C 1.237(5) . ?
C2C N4C 1.347(6) . ?
C5C N4C 1.453(6) . ?
C5C C6C 1.501(6) . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C6C O7C 1.441(5) . ?
C6C H6C1 0.9900 . ?
C6C H6C2 0.9900 . ?
C8C C13C 1.387(7) . ?
C8C O7C 1.399(6) . ?
C8C C9C 1.405(6) . ?
C9C C10C 1.400(7) . ?
C10C C11C 1.381(7) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.405(6) . ?
C11C C14C 1.525(7) . ?
C12C C13C 1.391(7) . ?
C12C H12C 0.9500 . ?
C13C C18C 1.523(6) . ?
C14C C17C 1.517(7) . ?
C14C C16C 1.541(7) . ?
C14C C15C 1.551(7) . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C18C C19C 1.512(6) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C C24C 1.392(6) . ?
C19C C20C 1.408(6) . ?
C20C C21C 1.382(6) . ?
C20C O25C 1.401(5) . ?
C21C C22C 1.393(6) . ?
C21C C31C 1.529(6) . ?
C22C C23C 1.385(6) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.385(6) . ?
C23C C27C 1.545(7) . ?
C24C H24C 0.9500 . ?
C26C O25C 1.436(5) . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27C C29C 1.516(7) . ?
C27C C30C 1.520(7) . ?
C27C C28C 1.542(7) . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
N4C H4C 0.8800 . ?
O6G C1G 1.257(6) . ?
C1G N5G' 1.321(7) . ?
C1G N5G 1.324(7) . ?
C1G N2G 1.341(7) . ?
C1G N2G' 1.347(7) . ?
N2G C3G 1.448(7) . ?
N2G H2G 0.8800 . ?
C3G C4G 1.513(11) . ?
C3G H3G1 0.9900 . ?
C3G H3G2 0.9900 . ?
C4G N5G 1.443(7) . ?
C4G H4G1 0.9900 . ?
C4G H4G2 0.9900 . ?
N5G H5G 0.8800 . ?
N2G' C3G' 1.452(8) . ?
N2G' H2G' 0.8800 . ?
C3G' C4G' 1.512(11) . ?
C3G' H3G3 0.9900 . ?
C3G' H3G4 0.9900 . ?
C4G' N5G' 1.445(8) . ?
C4G' H4G3 0.9900 . ?
C4G' H4G4 0.9900 . ?
N5G' H5G' 0.8800 . ?
C1S Cl3S 1.747(5) . ?
C1S Cl1S 1.754(4) . ?
C1S Cl2S 1.757(4) . ?
C1S H1S 1.0000 . ?
C1T Cl2T 1.747(4) . ?
C1T Cl3T 1.753(5) . ?
C1T Cl1T 1.755(5) . ?
C1T H1T 1.0000 . ?
C1U Cl3U 1.754(8) . ?
C1U Cl1U 1.754(8) . ?
C1U Cl2U 1.759(8) . ?
C1U H1U 1.0000 . ?
C1V C2V 1.504(12) . ?
C1V H1V1 0.9800 . ?
C1V H1V2 0.9800 . ?
C1V H1V3 0.9800 . ?
C2V C3V 1.560(12) . ?
C2V H2V1 0.9900 . ?
C2V H2V2 0.9900 . ?
C3V C4V 1.559(12) . ?
C3V H3V1 0.9900 . ?
C3V H3V2 0.9900 . ?
C4V C5V 1.510(12) . ?
C4V H4V1 0.9900 . ?
C4V H4V2 0.9900 . ?
C5V H5V1 0.9800 . ?
C5V H5V2 0.9800 . ?
C5V H5V3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1B N1 C1C 111.1(4) . . ?
C1B N1 C1A 109.7(4) . . ?
C1C N1 C1A 109.7(3) . . ?
N1 C1A C2A 114.8(4) . . ?
N1 C1A H1A1 108.6 . . ?
C2A C1A H1A1 108.6 . . ?
N1 C1A H1A2 108.6 . . ?
C2A C1A H1A2 108.6 . . ?
H1A1 C1A H1A2 107.6 . . ?
O3A C2A N4A 123.9(5) . . ?
O3A C2A C1A 120.6(4) . . ?
N4A C2A C1A 115.4(4) . . ?
C2A N4A C5A 119.4(4) . . ?
C2A N4A H4A 120.3 . . ?
C5A N4A H4A 120.3 . . ?
N4A C5A C6A 115.8(4) . . ?
N4A C5A H5A1 108.3 . . ?
C6A C5A H5A1 108.3 . . ?
N4A C5A H5A2 108.3 . . ?
C6A C5A H5A2 108.3 . . ?
H5A1 C5A H5A2 107.4 . . ?
O7A C6A C5A 110.5(4) . . ?
O7A C6A H6A1 109.6 . . ?
C5A C6A H6A1 109.6 . . ?
O7A C6A H6A2 109.6 . . ?
C5A C6A H6A2 109.6 . . ?
H6A1 C6A H6A2 108.1 . . ?
C8A O7A C6A 113.1(3) . . ?
C9A C8A O7A 120.2(4) . . ?
C9A C8A C13A 121.4(5) . . ?
O7A C8A C13A 118.4(4) . . ?
C8A C9A C10A 118.1(4) . . ?
C8A C9A C31C 121.4(5) . . ?
C10A C9A C31C 120.4(5) . . ?
C11A C10A C9A 122.8(5) . . ?
C11A C10A H10A 118.6 . . ?
C9A C10A H10A 118.6 . . ?
C10A C11A C12A 117.1(5) . . ?
C10A C11A C14A 123.5(5) . . ?
C12A C11A C14A 119.4(4) . . ?
C11A C12A C13A 122.5(4) . . ?
C11A C12A H12A 118.8 . . ?
C13A C12A H12A 118.8 . . ?
C12A C13A C8A 118.1(4) . . ?
C12A C13A C18A 120.1(4) . . ?
C8A C13A C18A 121.6(4) . . ?
C11A C14A C16A 110.2(4) . . ?
C11A C14A C15A 112.4(4) . . ?
C16A C14A C15A 108.5(4) . . ?
C11A C14A C17A 109.0(4) . . ?
C16A C14A C17A 109.4(4) . . ?
C15A C14A C17A 107.2(4) . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14A C17A H17A 109.5 . . ?
C14A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C14A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13A C18A C19A 112.1(4) . . ?
C13A C18A H18A 109.2 . . ?
C19A C18A H18A 109.2 . . ?
C13A C18A H18B 109.2 . . ?
C19A C18A H18B 109.2 . . ?
H18A C18A H18B 107.9 . . ?
C20A C19A C24A 119.4(4) . . ?
C20A C19A C18A 121.8(4) . . ?
C24A C19A C18A 118.8(4) . . ?
C19A C20A O25A 120.1(4) . . ?
C19A C20A C21A 121.0(4) . . ?
O25A C20A C21A 118.8(4) . . ?
C21A C22A C23A 123.5(4) . . ?
C21A C22A H22A 118.2 . . ?
C23A C22A H22A 118.2 . . ?
C22A C23A C24A 117.2(4) . . ?
C22A C23A C27A 120.3(4) . . ?
C24A C23A C27A 122.5(4) . . ?
C23A C24A C19A 121.3(5) . . ?
C23A C24A H24A 119.3 . . ?
C19A C24A H24A 119.3 . . ?
C22A C21A C20A 117.6(5) . . ?
C22A C21A C31A 123.4(4) . . ?
C20A C21A C31A 119.0(4) . . ?
C20A O25A C26A 113.3(4) . . ?
O25A C26A H26A 109.5 . . ?
O25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
O25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C28A C27A C30A 108.4(4) . . ?
C28A C27A C23A 112.3(4) . . ?
C30A C27A C23A 109.0(4) . . ?
C28A C27A C29A 107.5(4) . . ?
C30A C27A C29A 110.0(4) . . ?
C23A C27A C29A 109.7(4) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C9B C31A C21A 114.5(4) . . ?
C9B C31A H31A 108.6 . . ?
C21A C31A H31A 108.6 . . ?
C9B C31A H31B 108.6 . . ?
C21A C31A H31B 108.6 . . ?
H31A C31A H31B 107.6 . . ?
N1 C1B C2B 115.0(4) . . ?
N1 C1B H1B1 108.5 . . ?
C2B C1B H1B1 108.5 . . ?
N1 C1B H1B2 108.5 . . ?
C2B C1B H1B2 108.5 . . ?
H1B1 C1B H1B2 107.5 . . ?
O3B C2B N4B 124.4(4) . . ?
O3B C2B C1B 118.7(5) . . ?
N4B C2B C1B 116.9(5) . . ?
N4B C5B C6B 114.2(4) . . ?
N4B C5B H5B1 108.7 . . ?
C6B C5B H5B1 108.7 . . ?
N4B C5B H5B2 108.7 . . ?
C6B C5B H5B2 108.7 . . ?
H5B1 C5B H5B2 107.6 . . ?
O7B C6B C5B 108.7(4) . . ?
O7B C6B H6B1 109.9 . . ?
C5B C6B H6B1 109.9 . . ?
O7B C6B H6B2 109.9 . . ?
C5B C6B H6B2 109.9 . . ?
H6B1 C6B H6B2 108.3 . . ?
C13B C8B C9B 121.9(4) . . ?
C13B C8B O7B 118.7(4) . . ?
C9B C8B O7B 119.4(4) . . ?
C10B C9B C8B 117.8(4) . . ?
C10B C9B C31A 120.2(4) . . ?
C8B C9B C31A 121.9(4) . . ?
C9B C10B C11B 122.4(4) . . ?
C9B C10B H10B 118.8 . . ?
C11B C10B H10B 118.8 . . ?
C12B C11B C10B 117.7(4) . . ?
C12B C11B C14B 122.7(4) . . ?
C10B C11B C14B 119.5(4) . . ?
C11B C12B C13B 122.5(4) . . ?
C11B C12B H12B 118.8 . . ?
C13B C12B H12B 118.8 . . ?
C8B C13B C12B 117.6(4) . . ?
C8B C13B C18B 122.4(4) . . ?
C12B C13B C18B 119.6(4) . . ?
C16B C14B C17B 108.3(4) . . ?
C16B C14B C15B 109.7(4) . . ?
C17B C14B C15B 108.3(4) . . ?
C16B C14B C11B 110.1(4) . . ?
C17B C14B C11B 111.9(4) . . ?
C15B C14B C11B 108.5(4) . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14B C17B H17D 109.5 . . ?
C14B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C14B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C13B C18B C19B 113.6(4) . . ?
C13B C18B H18C 108.8 . . ?
C19B C18B H18C 108.8 . . ?
C13B C18B H18D 108.8 . . ?
C19B C18B H18D 108.8 . . ?
H18C C18B H18D 107.7 . . ?
C24B C19B C20B 117.8(5) . . ?
C24B C19B C18B 120.8(4) . . ?
C20B C19B C18B 121.4(5) . . ?
C21B C20B O25B 119.1(4) . . ?
C21B C20B C19B 121.5(5) . . ?
O25B C20B C19B 119.3(5) . . ?
C20B C21B C22B 118.9(4) . . ?
C20B C21B C31B 118.4(4) . . ?
C22B C21B C31B 122.7(5) . . ?
C21B C22B C23B 121.9(5) . . ?
C21B C22B H22B 119.1 . . ?
C23B C22B H22B 119.1 . . ?
C24B C23B C22B 116.6(5) . . ?
C24B C23B C27B 120.3(4) . . ?
C22B C23B C27B 123.0(5) . . ?
C23B C24B C19B 123.3(4) . . ?
C23B C24B H24B 118.4 . . ?
C19B C24B H24B 118.4 . . ?
O25B C26B H26D 109.5 . . ?
O25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
O25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C29B C27B C23B 113.0(4) . . ?
C29B C27B C28B 108.8(4) . . ?
C23B C27B C28B 112.0(4) . . ?
C29B C27B C30B 108.5(5) . . ?
C23B C27B C30B 107.4(4) . . ?
C28B C27B C30B 107.0(4) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C9C C31B C21B 117.1(4) . . ?
C9C C31B H31C 108.0 . . ?
C21B C31B H31C 108.0 . . ?
C9C C31B H31D 108.0 . . ?
C21B C31B H31D 108.0 . . ?
H31C C31B H31D 107.3 . . ?
C2B N4B C5B 120.1(4) . . ?
C2B N4B H4B 119.9 . . ?
C5B N4B H4B 119.9 . . ?
C8B O7B C6B 113.5(3) . . ?
C20B O25B C26B 113.7(4) . . ?
N1 C1C C2C 111.3(4) . . ?
N1 C1C H1C1 109.4 . . ?
C2C C1C H1C1 109.4 . . ?
N1 C1C H1C2 109.4 . . ?
C2C C1C H1C2 109.4 . . ?
H1C1 C1C H1C2 108.0 . . ?
O3C C2C N4C 123.1(5) . . ?
O3C C2C C1C 121.0(5) . . ?
N4C C2C C1C 115.9(4) . . ?
N4C C5C C6C 115.4(4) . . ?
N4C C5C H5C1 108.4 . . ?
C6C C5C H5C1 108.4 . . ?
N4C C5C H5C2 108.4 . . ?
C6C C5C H5C2 108.4 . . ?
H5C1 C5C H5C2 107.5 . . ?
O7C C6C C5C 110.4(4) . . ?
O7C C6C H6C1 109.6 . . ?
C5C C6C H6C1 109.6 . . ?
O7C C6C H6C2 109.6 . . ?
C5C C6C H6C2 109.6 . . ?
H6C1 C6C H6C2 108.1 . . ?
C13C C8C O7C 119.0(4) . . ?
C13C C8C C9C 121.9(5) . . ?
O7C C8C C9C 119.1(4) . . ?
C10C C9C C8C 117.0(5) . . ?
C10C C9C C31B 121.4(4) . . ?
C8C C9C C31B 121.6(5) . . ?
C11C C10C C9C 123.0(5) . . ?
C11C C10C H10C 118.5 . . ?
C9C C10C H10C 118.5 . . ?
C10C C11C C12C 117.6(5) . . ?
C10C C11C C14C 120.3(4) . . ?
C12C C11C C14C 122.1(5) . . ?
C13C C12C C11C 121.7(5) . . ?
C13C C12C H12C 119.2 . . ?
C11C C12C H12C 119.2 . . ?
C8C C13C C12C 118.6(4) . . ?
C8C C13C C18C 121.0(5) . . ?
C12C C13C C18C 120.4(4) . . ?
C17C C14C C11C 113.3(4) . . ?
C17C C14C C16C 109.0(4) . . ?
C11C C14C C16C 109.1(4) . . ?
C17C C14C C15C 107.5(5) . . ?
C11C C14C C15C 108.4(4) . . ?
C16C C14C C15C 109.5(4) . . ?
C14C C15C H15G 109.5 . . ?
C14C C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
C14C C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C14C C16C H16G 109.5 . . ?
C14C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C14C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C14C C17C H17G 109.5 . . ?
C14C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
C14C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C19C C18C C13C 113.3(4) . . ?
C19C C18C H18E 108.9 . . ?
C13C C18C H18E 108.9 . . ?
C19C C18C H18F 108.9 . . ?
C13C C18C H18F 108.9 . . ?
H18E C18C H18F 107.7 . . ?
C24C C19C C20C 117.8(4) . . ?
C24C C19C C18C 121.0(4) . . ?
C20C C19C C18C 121.2(4) . . ?
C21C C20C O25C 119.9(4) . . ?
C21C C20C C19C 121.6(4) . . ?
O25C C20C C19C 118.5(4) . . ?
C20C C21C C22C 118.4(4) . . ?
C20C C21C C31C 119.8(4) . . ?
C22C C21C C31C 121.8(4) . . ?
C23C C22C C21C 121.6(5) . . ?
C23C C22C H22C 119.2 . . ?
C21C C22C H22C 119.2 . . ?
C24C C23C C22C 118.7(5) . . ?
C24C C23C C27C 120.0(4) . . ?
C22C C23C C27C 121.2(4) . . ?
C23C C24C C19C 121.7(5) . . ?
C23C C24C H24C 119.2 . . ?
C19C C24C H24C 119.2 . . ?
O25C C26C H26G 109.5 . . ?
O25C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
O25C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C29C C27C C30C 110.2(5) . . ?
C29C C27C C28C 108.5(5) . . ?
C30C C27C C28C 107.1(4) . . ?
C29C C27C C23C 109.0(4) . . ?
C30C C27C C23C 111.6(4) . . ?
C28C C27C C23C 110.3(4) . . ?
C27C C28C H28G 109.5 . . ?
C27C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
C27C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C27C C29C H29G 109.5 . . ?
C27C C29C H29H 109.5 . . ?
H29G C29C H29H 109.5 . . ?
C27C C29C H29I 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C27C C30C H30G 109.5 . . ?
C27C C30C H30H 109.5 . . ?
H30G C30C H30H 109.5 . . ?
C27C C30C H30I 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
C9A C31C C21C 114.9(4) . . ?
C9A C31C H31E 108.5 . . ?
C21C C31C H31E 108.5 . . ?
C9A C31C H31F 108.5 . . ?
C21C C31C H31F 108.5 . . ?
H31E C31C H31F 107.5 . . ?
C2C N4C C5C 121.9(4) . . ?
C2C N4C H4C 119.0 . . ?
C5C N4C H4C 119.0 . . ?
C8C O7C C6C 111.9(3) . . ?
C20C O25C C26C 111.0(4) . . ?
O6G C1G N5G' 125.5(5) . . ?
O6G C1G N5G 124.8(5) . . ?
O6G C1G N2G 125.4(5) . . ?
N5G C1G N2G 109.7(6) . . ?
O6G C1G N2G' 125.4(5) . . ?
N5G' C1G N2G' 109.1(7) . . ?
C1G N2G C3G 110.8(6) . . ?
C1G N2G H2G 124.6 . . ?
C3G N2G H2G 124.6 . . ?
N2G C3G C4G 102.6(6) . . ?
N2G C3G H3G1 111.2 . . ?
C4G C3G H3G1 111.2 . . ?
N2G C3G H3G2 111.2 . . ?
C4G C3G H3G2 111.2 . . ?
H3G1 C3G H3G2 109.2 . . ?
N5G C4G C3G 103.1(6) . . ?
N5G C4G H4G1 111.1 . . ?
C3G C4G H4G1 111.1 . . ?
N5G C4G H4G2 111.1 . . ?
C3G C4G H4G2 111.1 . . ?
H4G1 C4G H4G2 109.1 . . ?
C1G N5G C4G 111.7(6) . . ?
C1G N5G H5G 124.2 . . ?
C4G N5G H5G 124.2 . . ?
C1G N2G' C3G' 110.6(6) . . ?
C1G N2G' H2G' 124.7 . . ?
C3G' N2G' H2G' 124.7 . . ?
N2G' C3G' C4G' 102.0(6) . . ?
N2G' C3G' H3G3 111.4 . . ?
C4G' C3G' H3G3 111.4 . . ?
N2G' C3G' H3G4 111.4 . . ?
C4G' C3G' H3G4 111.4 . . ?
H3G3 C3G' H3G4 109.2 . . ?
N5G' C4G' C3G' 102.3(6) . . ?
N5G' C4G' H4G3 111.3 . . ?
C3G' C4G' H4G3 111.3 . . ?
N5G' C4G' H4G4 111.3 . . ?
C3G' C4G' H4G4 111.3 . . ?
H4G3 C4G' H4G4 109.2 . . ?
C1G N5G' C4G' 111.9(7) . . ?
C1G N5G' H5G' 124.0 . . ?
C4G' N5G' H5G' 124.0 . . ?
Cl3S C1S Cl1S 111.0(3) . . ?
Cl3S C1S Cl2S 109.9(3) . . ?
Cl1S C1S Cl2S 110.2(3) . . ?
Cl3S C1S H1S 108.6 . . ?
Cl1S C1S H1S 108.6 . . ?
Cl2S C1S H1S 108.6 . . ?
Cl2T C1T Cl3T 110.3(3) . . ?
Cl2T C1T Cl1T 111.6(3) . . ?
Cl3T C1T Cl1T 109.9(3) . . ?
Cl2T C1T H1T 108.3 . . ?
Cl3T C1T H1T 108.3 . . ?
Cl1T C1T H1T 108.3 . . ?
Cl3U C1U Cl1U 113.3(7) . . ?
Cl3U C1U Cl2U 107.7(8) . . ?
Cl1U C1U Cl2U 107.8(7) . . ?
Cl3U C1U H1U 109.3 . . ?
Cl1U C1U H1U 109.3 . . ?
Cl2U C1U H1U 109.3 . . ?
C2V C1V H1V1 109.5 . . ?
C2V C1V H1V2 109.5 . . ?
H1V1 C1V H1V2 109.5 . . ?
C2V C1V H1V3 109.5 . . ?
H1V1 C1V H1V3 109.5 . . ?
H1V2 C1V H1V3 109.5 . . ?
C1V C2V C3V 108.3(12) . . ?
C1V C2V H2V1 110.0 . . ?
C3V C2V H2V1 110.0 . . ?
C1V C2V H2V2 110.0 . . ?
C3V C2V H2V2 110.0 . . ?
H2V1 C2V H2V2 108.4 . . ?
C4V C3V C2V 93.8(12) . . ?
C4V C3V H3V1 113.0 . . ?
C2V C3V H3V1 113.0 . . ?
C4V C3V H3V2 113.0 . . ?
C2V C3V H3V2 113.0 . . ?
H3V1 C3V H3V2 110.4 . . ?
C5V C4V C3V 106.9(12) . . ?
C5V C4V H4V1 110.3 . . ?
C3V C4V H4V1 110.3 . . ?
C5V C4V H4V2 110.3 . . ?
C3V C4V H4V2 110.3 . . ?
H4V1 C4V H4V2 108.6 . . ?
C4V C5V H5V1 109.5 . . ?
C4V C5V H5V2 109.5 . . ?
H5V1 C5V H5V2 109.5 . . ?
C4V C5V H5V3 109.5 . . ?
H5V1 C5V H5V3 109.5 . . ?
H5V2 C5V H5V3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1B N1 C1A C2A -71.5(5) . . . . ?
C1C N1 C1A C2A 166.3(4) . . . . ?
N1 C1A C2A O3A 146.5(5) . . . . ?
N1 C1A C2A N4A -34.5(6) . . . . ?
O3A C2A N4A C5A -4.6(7) . . . . ?
C1A C2A N4A C5A 176.5(4) . . . . ?
C2A N4A C5A C6A 106.9(5) . . . . ?
N4A C5A C6A O7A 78.8(5) . . . . ?
C5A C6A O7A C8A 150.2(4) . . . . ?
C6A O7A C8A C9A 98.4(5) . . . . ?
C6A O7A C8A C13A -83.5(5) . . . . ?
O7A C8A C9A C10A -178.9(4) . . . . ?
C13A C8A C9A C10A 3.0(6) . . . . ?
O7A C8A C9A C31C 4.3(6) . . . . ?
C13A C8A C9A C31C -173.8(4) . . . . ?
C8A C9A C10A C11A -2.4(7) . . . . ?
C31C C9A C10A C11A 174.5(4) . . . . ?
C9A C10A C11A C12A 1.0(7) . . . . ?
C9A C10A C11A C14A -177.9(4) . . . . ?
C10A C11A C12A C13A -0.1(7) . . . . ?
C14A C11A C12A C13A 178.8(4) . . . . ?
C11A C12A C13A C8A 0.8(6) . . . . ?
C11A C12A C13A C18A -175.0(4) . . . . ?
C9A C8A C13A C12A -2.3(6) . . . . ?
O7A C8A C13A C12A 179.6(4) . . . . ?
C9A C8A C13A C18A 173.4(4) . . . . ?
O7A C8A C13A C18A -4.7(6) . . . . ?
C10A C11A C14A C16A -119.4(5) . . . . ?
C12A C11A C14A C16A 61.7(5) . . . . ?
C10A C11A C14A C15A 1.9(6) . . . . ?
C12A C11A C14A C15A -177.0(4) . . . . ?
C10A C11A C14A C17A 120.6(5) . . . . ?
C12A C11A C14A C17A -58.3(6) . . . . ?
C12A C13A C18A C19A 91.9(5) . . . . ?
C8A C13A C18A C19A -83.7(5) . . . . ?
C13A C18A C19A C20A 135.4(5) . . . . ?
C13A C18A C19A C24A -46.9(6) . . . . ?
C24A C19A C20A O25A 178.4(4) . . . . ?
C18A C19A C20A O25A -3.9(7) . . . . ?
C24A C19A C20A C21A 1.1(7) . . . . ?
C18A C19A C20A C21A 178.8(4) . . . . ?
C21A C22A C23A C24A 0.3(7) . . . . ?
C21A C22A C23A C27A -178.4(5) . . . . ?
C22A C23A C24A C19A -0.2(7) . . . . ?
C27A C23A C24A C19A 178.4(4) . . . . ?
C20A C19A C24A C23A -0.5(7) . . . . ?
C18A C19A C24A C23A -178.2(4) . . . . ?
C23A C22A C21A C20A 0.3(7) . . . . ?
C23A C22A C21A C31A 178.7(5) . . . . ?
C19A C20A C21A C22A -1.1(7) . . . . ?
O25A C20A C21A C22A -178.4(4) . . . . ?
C19A C20A C21A C31A -179.5(4) . . . . ?
O25A C20A C21A C31A 3.2(6) . . . . ?
C19A C20A O25A C26A 90.5(5) . . . . ?
C21A C20A O25A C26A -92.1(5) . . . . ?
C22A C23A C27A C28A -175.6(4) . . . . ?
C24A C23A C27A C28A 5.8(7) . . . . ?
C22A C23A C27A C30A -55.5(6) . . . . ?
C24A C23A C27A C30A 125.9(5) . . . . ?
C22A C23A C27A C29A 65.0(6) . . . . ?
C24A C23A C27A C29A -113.7(5) . . . . ?
C22A C21A C31A C9B 26.5(7) . . . . ?
C20A C21A C31A C9B -155.1(4) . . . . ?
C1C N1 C1B C2B -71.0(5) . . . . ?
C1A N1 C1B C2B 167.6(4) . . . . ?
N1 C1B C2B O3B 155.3(4) . . . . ?
N1 C1B C2B N4B -24.9(6) . . . . ?
N4B C5B C6B O7B 80.2(5) . . . . ?
C13B C8B C9B C10B -0.7(7) . . . . ?
O7B C8B C9B C10B 178.8(4) . . . . ?
C13B C8B C9B C31A -177.7(5) . . . . ?
O7B C8B C9B C31A 1.7(7) . . . . ?
C21A C31A C9B C10B -74.1(6) . . . . ?
C21A C31A C9B C8B 102.9(5) . . . . ?
C8B C9B C10B C11B -1.7(7) . . . . ?
C31A C9B C10B C11B 175.4(5) . . . . ?
C9B C10B C11B C12B 3.5(7) . . . . ?
C9B C10B C11B C14B -174.9(5) . . . . ?
C10B C11B C12B C13B -2.9(7) . . . . ?
C14B C11B C12B C13B 175.4(5) . . . . ?
C9B C8B C13B C12B 1.1(7) . . . . ?
O7B C8B C13B C12B -178.3(4) . . . . ?
C9B C8B C13B C18B 174.9(5) . . . . ?
O7B C8B C13B C18B -4.5(7) . . . . ?
C11B C12B C13B C8B 0.7(7) . . . . ?
C11B C12B C13B C18B -173.2(5) . . . . ?
C12B C11B C14B C16B 123.7(5) . . . . ?
C10B C11B C14B C16B -58.0(6) . . . . ?
C12B C11B C14B C17B 3.2(7) . . . . ?
C10B C11B C14B C17B -178.5(5) . . . . ?
C12B C11B C14B C15B -116.2(5) . . . . ?
C10B C11B C14B C15B 62.1(6) . . . . ?
C8B C13B C18B C19B -88.1(6) . . . . ?
C12B C13B C18B C19B 85.6(5) . . . . ?
C13B C18B C19B C24B -45.2(6) . . . . ?
C13B C18B C19B C20B 134.0(4) . . . . ?
C24B C19B C20B C21B 1.7(7) . . . . ?
C18B C19B C20B C21B -177.6(4) . . . . ?
C24B C19B C20B O25B 178.2(4) . . . . ?
C18B C19B C20B O25B -1.1(6) . . . . ?
O25B C20B C21B C22B -178.9(4) . . . . ?
C19B C20B C21B C22B -2.4(7) . . . . ?
O25B C20B C21B C31B 0.0(6) . . . . ?
C19B C20B C21B C31B 176.5(4) . . . . ?
C20B C21B C22B C23B 1.3(7) . . . . ?
C31B C21B C22B C23B -177.6(4) . . . . ?
C21B C22B C23B C24B 0.4(7) . . . . ?
C21B C22B C23B C27B 175.9(4) . . . . ?
C22B C23B C24B C19B -1.1(7) . . . . ?
C27B C23B C24B C19B -176.7(4) . . . . ?
C20B C19B C24B C23B 0.1(7) . . . . ?
C18B C19B C24B C23B 179.4(4) . . . . ?
C24B C23B C27B C29B -171.2(4) . . . . ?
C22B C23B C27B C29B 13.5(7) . . . . ?
C24B C23B C27B C28B -47.9(6) . . . . ?
C22B C23B C27B C28B 136.8(5) . . . . ?
C24B C23B C27B C30B 69.3(6) . . . . ?
C22B C23B C27B C30B -106.0(5) . . . . ?
C20B C21B C31B C9C -156.0(4) . . . . ?
C22B C21B C31B C9C 22.9(7) . . . . ?
O3B C2B N4B C5B -6.8(7) . . . . ?
C1B C2B N4B C5B 173.3(4) . . . . ?
C6B C5B N4B C2B 93.9(6) . . . . ?
C13B C8B O7B C6B -80.1(5) . . . . ?
C9B C8B O7B C6B 100.5(5) . . . . ?
C5B C6B O7B C8B 148.4(4) . . . . ?
C21B C20B O25B C26B -95.1(5) . . . . ?
C19B C20B O25B C26B 88.3(5) . . . . ?
C1B N1 C1C C2C 172.1(4) . . . . ?
C1A N1 C1C C2C -66.5(5) . . . . ?
N1 C1C C2C O3C 129.6(4) . . . . ?
N1 C1C C2C N4C -51.5(5) . . . . ?
N4C C5C C6C O7C 86.4(5) . . . . ?
C13C C8C C9C C10C 2.4(7) . . . . ?
O7C C8C C9C C10C -177.9(4) . . . . ?
C13C C8C C9C C31B -177.5(4) . . . . ?
O7C C8C C9C C31B 2.2(7) . . . . ?
C21B C31B C9C C10C -76.9(6) . . . . ?
C21B C31B C9C C8C 103.0(5) . . . . ?
C8C C9C C10C C11C 1.3(7) . . . . ?
C31B C9C C10C C11C -178.8(4) . . . . ?
C9C C10C C11C C12C -3.3(7) . . . . ?
C9C C10C C11C C14C 177.5(4) . . . . ?
C10C C11C C12C C13C 1.8(7) . . . . ?
C14C C11C C12C C13C -179.0(4) . . . . ?
O7C C8C C13C C12C 176.5(4) . . . . ?
C9C C8C C13C C12C -3.8(7) . . . . ?
O7C C8C C13C C18C -5.0(7) . . . . ?
C9C C8C C13C C18C 174.7(4) . . . . ?
C11C C12C C13C C8C 1.6(7) . . . . ?
C11C C12C C13C C18C -176.8(4) . . . . ?
C10C C11C C14C C17C 178.1(5) . . . . ?
C12C C11C C14C C17C -1.2(7) . . . . ?
C10C C11C C14C C16C -60.3(6) . . . . ?
C12C C11C C14C C16C 120.5(5) . . . . ?
C10C C11C C14C C15C 58.8(6) . . . . ?
C12C C11C C14C C15C -120.4(5) . . . . ?
C8C C13C C18C C19C -76.3(6) . . . . ?
C12C C13C C18C C19C 102.1(5) . . . . ?
C13C C18C C19C C24C -39.1(7) . . . . ?
C13C C18C C19C C20C 141.4(5) . . . . ?
C24C C19C C20C C21C 3.9(7) . . . . ?
C18C C19C C20C C21C -176.6(5) . . . . ?
C24C C19C C20C O25C -175.8(4) . . . . ?
C18C C19C C20C O25C 3.7(7) . . . . ?
O25C C20C C21C C22C 176.0(4) . . . . ?
C19C C20C C21C C22C -3.7(8) . . . . ?
O25C C20C C21C C31C -2.1(7) . . . . ?
C19C C20C C21C C31C 178.2(5) . . . . ?
C20C C21C C22C C23C -0.2(8) . . . . ?
C31C C21C C22C C23C 177.8(5) . . . . ?
C21C C22C C23C C24C 3.8(8) . . . . ?
C21C C22C C23C C27C -173.9(5) . . . . ?
C22C C23C C24C C19C -3.6(8) . . . . ?
C27C C23C C24C C19C 174.1(4) . . . . ?
C20C C19C C24C C23C -0.2(7) . . . . ?
C18C C19C C24C C23C -179.7(5) . . . . ?
C24C C23C C27C C29C -77.1(6) . . . . ?
C22C C23C C27C C29C 100.6(6) . . . . ?
C24C C23C C27C C30C 161.0(5) . . . . ?
C22C C23C C27C C30C -21.4(7) . . . . ?
C24C C23C C27C C28C 42.0(6) . . . . ?
C22C C23C C27C C28C -140.3(5) . . . . ?
C8A C9A C31C C21C 98.8(6) . . . . ?
C10A C9A C31C C21C -78.0(6) . . . . ?
C20C C21C C31C C9A -165.7(5) . . . . ?
C22C C21C C31C C9A 16.3(7) . . . . ?
O3C C2C N4C C5C -0.8(7) . . . . ?
C1C C2C N4C C5C -179.7(4) . . . . ?
C6C C5C N4C C2C 112.0(5) . . . . ?
C13C C8C O7C C6C -84.0(5) . . . . ?
C9C C8C O7C C6C 96.2(5) . . . . ?
C5C C6C O7C C8C 151.5(4) . . . . ?
C21C C20C O25C C26C -98.0(5) . . . . ?
C19C C20C O25C C26C 81.7(5) . . . . ?
O6G C1G N2G C3G -172.9(7) . . . . ?
N5G C1G N2G C3G 10.6(12) . . . . ?
C1G N2G C3G C4G -14.5(14) . . . . ?
N2G C3G C4G N5G 12.6(14) . . . . ?
O6G C1G N5G C4G -178.1(8) . . . . ?
N2G C1G N5G C4G -1.5(12) . . . . ?
C3G C4G N5G C1G -7.4(13) . . . . ?
O6G C1G N2G' C3G' 170.5(9) . . . . ?
N5G' C1G N2G' C3G' -9.4(15) . . . . ?
C1G N2G' C3G' C4G' 18.3(17) . . . . ?
N2G' C3G' C4G' N5G' -19.2(17) . . . . ?
O6G C1G N5G' C4G' 175.6(9) . . . . ?
N2G' C1G N5G' C4G' -4.5(14) . . . . ?
C3G' C4G' N5G' C1G 15.5(17) . . . . ?
C1V C2V C3V C4V -168.8(14) . . . . ?
C2V C3V C4V C5V 173.3(16) . . . . ?

_refine_diff_density_max         0.772
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_1_Imi_CHCl3_iPr2O
_database_code_depnum_ccdc_archive 'CCDC 1428619'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         
'C81 H108 N4 O9, C3 H6 N2 O, 0.318(C6 H14 O), 2.445(C H Cl3)'
_chemical_formula_sum            'C88.35 H120.90 Cl7.34 N6 O10.32'
_chemical_formula_weight         1692.16

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

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

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

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

_cell_length_a                   15.2333(7)
_cell_length_b                   29.5603(13)
_cell_length_c                   20.3969(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.992(2)
_cell_angle_gamma                90
_cell_volume                     9172.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    17068
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      27.103

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             3601
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.284
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5786
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2008 (Sheldrick, 1996)'

_diffrn_ambient_temperature      123.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_device_type  APEXII
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ scans + ω scans'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            48842
_diffrn_reflns_av_unetI/netI     0.2747
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             20321
_reflns_number_gt                7297
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+29.5612P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         20321
_refine_ls_number_parameters     1207
_refine_ls_number_restraints     1871
_refine_ls_R_factor_all          0.2857
_refine_ls_R_factor_gt           0.1139
_refine_ls_wR_factor_ref         0.3056
_refine_ls_wR_factor_gt          0.2254
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT026_1_Imi_CHCl3_iPr2O   
;
PROBLEM: Ratio Observed / Unique Reflections too Low ....         36 %     
RESPONSE: The crystal was weakly diffracting.
;
_vrf_PLAT922_1_Imi_CHCl3_iPr2O   
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............    -0.0066 Check 
RESPONSE: Since the values have not been manually altered, this is a
result of error in calculation either by SHELXL or checkCIF.
;
# end Validation Reply Form

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2667(3) 0.88019(18) 0.2336(2) 0.0269(13) Uani 1 1 d . . . . .
C1A C 0.1907(4) 0.8762(2) 0.2735(3) 0.0316(16) Uani 1 1 d . U . . .
H1A1 H 0.1487 0.8546 0.2520 0.038 Uiso 1 1 calc R U . . .
H1A2 H 0.1612 0.9060 0.2749 0.038 Uiso 1 1 calc R U . . .
C2A C 0.2119(4) 0.8605(2) 0.3428(3) 0.0280(15) Uani 1 1 d . U . . .
O3A O 0.1689(3) 0.87462(17) 0.3878(2) 0.0406(13) Uani 1 1 d . . . . .
N4A N 0.2777(3) 0.82995(19) 0.3507(2) 0.0298(13) Uani 1 1 d . . . . .
H4A H 0.3037 0.8193 0.3164 0.036 Uiso 1 1 calc R U . . .
C5A C 0.3050(5) 0.8149(2) 0.4163(3) 0.0336(16) Uani 1 1 d . U . . .
H5A1 H 0.2794 0.8355 0.4484 0.040 Uiso 1 1 calc R U . . .
H5A2 H 0.3697 0.8175 0.4219 0.040 Uiso 1 1 calc R U . . .
C6A C 0.2797(5) 0.7675(2) 0.4328(3) 0.0335(16) Uani 1 1 d . U . . .
H6A1 H 0.2812 0.7638 0.4810 0.040 Uiso 1 1 calc R U . . .
H6A2 H 0.2190 0.7615 0.4153 0.040 Uiso 1 1 calc R U . . .
O7A O 0.3392(3) 0.73523(16) 0.40494(19) 0.0326(11) Uani 1 1 d . . . . .
C8A C 0.3497(4) 0.6954(2) 0.4414(3) 0.0264(14) Uani 1 1 d . U . . .
C9A C 0.3020(4) 0.6570(2) 0.4225(3) 0.0303(14) Uani 1 1 d . U . . .
C10A C 0.3139(4) 0.6178(2) 0.4611(3) 0.0299(14) Uani 1 1 d . U . . .
H10A H 0.2807 0.5915 0.4496 0.036 Uiso 1 1 calc R U . . .
C11A C 0.3725(4) 0.6162(2) 0.5153(3) 0.0281(14) Uani 1 1 d . U . . .
C12A C 0.4212(4) 0.6552(2) 0.5311(3) 0.0229(13) Uani 1 1 d . U . . .
H12A H 0.4621 0.6549 0.5679 0.027 Uiso 1 1 calc R U . . .
C13A C 0.4108(4) 0.6946(2) 0.4939(3) 0.0253(13) Uani 1 1 d . U . . .
C14A C 0.3888(4) 0.5733(2) 0.5566(3) 0.0317(14) Uani 1 1 d . U . . .
C15A C 0.3335(5) 0.5328(2) 0.5303(4) 0.0436(18) Uani 1 1 d . U . . .
H15A H 0.2709 0.5401 0.5318 0.065 Uiso 1 1 calc R U . . .
H15B H 0.3468 0.5061 0.5576 0.065 Uiso 1 1 calc R U . . .
H15C H 0.3476 0.5265 0.4849 0.065 Uiso 1 1 calc R U . . .
C16A C 0.3679(5) 0.5823(3) 0.6284(3) 0.0463(19) Uani 1 1 d . U . . .
H16A H 0.4090 0.6049 0.6473 0.069 Uiso 1 1 calc R U . . .
H16B H 0.3739 0.5541 0.6536 0.069 Uiso 1 1 calc R U . . .
H16C H 0.3077 0.5937 0.6301 0.069 Uiso 1 1 calc R U . . .
C17A C 0.4864(5) 0.5597(3) 0.5541(4) 0.0435(18) Uani 1 1 d . U . . .
H17A H 0.4994 0.5522 0.5089 0.065 Uiso 1 1 calc R U . . .
H17B H 0.4982 0.5334 0.5824 0.065 Uiso 1 1 calc R U . . .
H17C H 0.5236 0.5851 0.5694 0.065 Uiso 1 1 calc R U . . .
C18A C 0.4705(4) 0.7354(2) 0.5105(3) 0.0289(14) Uani 1 1 d . U . . .
H18A H 0.4375 0.7637 0.5012 0.035 Uiso 1 1 calc R U . . .
H18B H 0.4886 0.7349 0.5578 0.035 Uiso 1 1 calc R U . . .
C19A C 0.5521(4) 0.7343(2) 0.4699(3) 0.0269(14) Uani 1 1 d . U . . .
C20A C 0.5822(4) 0.7732(2) 0.4398(3) 0.0251(14) Uani 1 1 d . U . . .
C22A C 0.7037(4) 0.7325(2) 0.4005(3) 0.0305(15) Uani 1 1 d . U . . .
H22A H 0.7559 0.7319 0.3770 0.037 Uiso 1 1 calc R U . . .
C23A C 0.6765(4) 0.6920(2) 0.4305(3) 0.0283(14) Uani 1 1 d . U . . .
C24A C 0.6011(4) 0.6940(2) 0.4649(3) 0.0282(14) Uani 1 1 d . U . . .
H24A H 0.5815 0.6675 0.4859 0.034 Uiso 1 1 calc R U . . .
C21A C 0.6581(4) 0.7728(2) 0.4037(3) 0.0279(14) Uani 1 1 d . U . . .
O25A O 0.5340(3) 0.81336(15) 0.44267(19) 0.0269(10) Uani 1 1 d . . . . .
C26A C 0.5583(5) 0.8399(2) 0.4984(3) 0.0380(18) Uani 1 1 d . . . . .
H26A H 0.5552 0.8214 0.5381 0.046 Uiso 1 1 calc R U . . .
H26B H 0.5180 0.8656 0.5008 0.046 Uiso 1 1 calc R U . . .
H26C H 0.6184 0.8510 0.4948 0.046 Uiso 1 1 calc R U . . .
C27A C 0.7320(4) 0.6486(2) 0.4262(3) 0.0310(14) Uani 1 1 d . U . . .
C28A C 0.6867(5) 0.6084(2) 0.4569(3) 0.0366(17) Uani 1 1 d . U . . .
H28A H 0.6825 0.6137 0.5041 0.055 Uiso 1 1 calc R U . . .
H28B H 0.7210 0.5809 0.4502 0.055 Uiso 1 1 calc R U . . .
H28C H 0.6276 0.6048 0.4362 0.055 Uiso 1 1 calc R U . . .
C29A C 0.8219(5) 0.6558(2) 0.4619(4) 0.0423(18) Uani 1 1 d . U . . .
H29A H 0.8139 0.6628 0.5082 0.063 Uiso 1 1 calc R U . . .
H29B H 0.8523 0.6809 0.4415 0.063 Uiso 1 1 calc R U . . .
H29C H 0.8571 0.6282 0.4589 0.063 Uiso 1 1 calc R U . . .
C30A C 0.7440(5) 0.6382(2) 0.3535(3) 0.0414(18) Uani 1 1 d . U . . .
H30A H 0.7780 0.6103 0.3499 0.062 Uiso 1 1 calc R U . . .
H30B H 0.7753 0.6632 0.3336 0.062 Uiso 1 1 calc R U . . .
H30C H 0.6862 0.6344 0.3307 0.062 Uiso 1 1 calc R U . . .
C31A C 0.6887(4) 0.8166(2) 0.3714(3) 0.0296(15) Uani 1 1 d . U . . .
H31A H 0.6363 0.8349 0.3583 0.036 Uiso 1 1 calc R U . . .
H31B H 0.7244 0.8342 0.4044 0.036 Uiso 1 1 calc R U . . .
C1B C 0.3198(4) 0.9189(2) 0.2557(3) 0.0321(16) Uani 1 1 d . U . . .
H1B1 H 0.3271 0.9180 0.3042 0.039 Uiso 1 1 calc R U . . .
H1B2 H 0.2875 0.9470 0.2434 0.039 Uiso 1 1 calc R U . . .
C2B C 0.4103(4) 0.9211(3) 0.2278(3) 0.0303(15) Uani 1 1 d . U . . .
C5B C 0.5302(4) 0.8818(3) 0.1775(3) 0.0401(18) Uani 1 1 d . U . . .
H5B1 H 0.5360 0.9104 0.1528 0.048 Uiso 1 1 calc R U . . .
H5B2 H 0.5287 0.8567 0.1454 0.048 Uiso 1 1 calc R U . . .
C6B C 0.6087(4) 0.8764(2) 0.2228(3) 0.0331(16) Uani 1 1 d . U . . .
H6B1 H 0.6614 0.8881 0.2019 0.040 Uiso 1 1 calc R U . . .
H6B2 H 0.6010 0.8937 0.2636 0.040 Uiso 1 1 calc R U . . .
C8B C 0.7082(4) 0.8147(2) 0.2481(3) 0.0239(13) Uani 1 1 d . U . . .
C9B C 0.7423(4) 0.8092(2) 0.3117(3) 0.0273(14) Uani 1 1 d . U . . .
C10B C 0.8304(4) 0.7949(2) 0.3204(3) 0.0264(14) Uani 1 1 d . U . . .
H10B H 0.8555 0.7915 0.3638 0.032 Uiso 1 1 calc R U . . .
C11B C 0.8819(4) 0.7855(2) 0.2676(3) 0.0246(13) Uani 1 1 d . U . . .
C12B C 0.8444(4) 0.7930(2) 0.2052(3) 0.0253(14) Uani 1 1 d . U . . .
H12B H 0.8790 0.7881 0.1685 0.030 Uiso 1 1 calc R U . . .
C13B C 0.7569(4) 0.8076(2) 0.1940(3) 0.0274(14) Uani 1 1 d . U . . .
C14B C 0.9731(4) 0.7658(2) 0.2799(3) 0.0297(14) Uani 1 1 d . U . . .
C15B C 0.9672(5) 0.7200(3) 0.3149(3) 0.0408(18) Uani 1 1 d . U . . .
H15D H 0.9324 0.6990 0.2870 0.061 Uiso 1 1 calc R U . . .
H15E H 0.9389 0.7241 0.3566 0.061 Uiso 1 1 calc R U . . .
H15F H 1.0264 0.7077 0.3235 0.061 Uiso 1 1 calc R U . . .
C16B C 1.0299(5) 0.7977(3) 0.3245(4) 0.0439(18) Uani 1 1 d . U . . .
H16D H 1.0899 0.7858 0.3295 0.066 Uiso 1 1 calc R U . . .
H16E H 1.0048 0.7997 0.3676 0.066 Uiso 1 1 calc R U . . .
H16F H 1.0311 0.8278 0.3045 0.066 Uiso 1 1 calc R U . . .
C17B C 1.0206(5) 0.7584(3) 0.2165(3) 0.0408(18) Uani 1 1 d . U . . .
H17D H 1.0273 0.7875 0.1942 0.061 Uiso 1 1 calc R U . . .
H17E H 0.9862 0.7377 0.1878 0.061 Uiso 1 1 calc R U . . .
H17F H 1.0787 0.7453 0.2270 0.061 Uiso 1 1 calc R U . . .
C18B C 0.7190(4) 0.8105(2) 0.1240(3) 0.0288(14) Uani 1 1 d . U . . .
H18C H 0.7660 0.8194 0.0949 0.035 Uiso 1 1 calc R U . . .
H18D H 0.6732 0.8343 0.1212 0.035 Uiso 1 1 calc R U . . .
C19B C 0.6791(4) 0.7660(2) 0.1003(3) 0.0283(14) Uani 1 1 d . U . . .
C20B C 0.5987(4) 0.7640(2) 0.0663(3) 0.0253(13) Uani 1 1 d . U . . .
C21B C 0.5591(4) 0.7232(2) 0.0450(3) 0.0280(14) Uani 1 1 d . U . . .
C22B C 0.6082(4) 0.6831(2) 0.0568(3) 0.0301(15) Uani 1 1 d . U . . .
H22B H 0.5841 0.6551 0.0418 0.036 Uiso 1 1 calc R U . . .
C23B C 0.6909(4) 0.6833(2) 0.0898(3) 0.0305(14) Uani 1 1 d . U . . .
C24B C 0.7248(4) 0.7253(2) 0.1113(3) 0.0319(15) Uani 1 1 d . U . . .
H24B H 0.7808 0.7262 0.1342 0.038 Uiso 1 1 calc R U . . .
C26B C 0.5707(5) 0.8262(3) -0.0040(4) 0.048(2) Uani 1 1 d . . . . .
H26D H 0.6326 0.8354 -0.0008 0.058 Uiso 1 1 calc R U . . .
H26E H 0.5334 0.8530 -0.0104 0.058 Uiso 1 1 calc R U . . .
H26F H 0.5609 0.8056 -0.0414 0.058 Uiso 1 1 calc R U . . .
C27B C 0.7433(5) 0.6404(2) 0.1073(3) 0.0364(15) Uani 1 1 d . U . . .
C28B C 0.8394(5) 0.6448(3) 0.0911(4) 0.0447(18) Uani 1 1 d . U . . .
H28D H 0.8432 0.6507 0.0441 0.067 Uiso 1 1 calc R U . . .
H28E H 0.8705 0.6167 0.1027 0.067 Uiso 1 1 calc R U . . .
H28F H 0.8664 0.6700 0.1162 0.067 Uiso 1 1 calc R U . . .
C29B C 0.7033(5) 0.5986(3) 0.0717(4) 0.0476(19) Uani 1 1 d . U . . .
H29D H 0.6440 0.5932 0.0865 0.071 Uiso 1 1 calc R U . . .
H29E H 0.7402 0.5721 0.0818 0.071 Uiso 1 1 calc R U . . .
H29F H 0.7002 0.6039 0.0242 0.071 Uiso 1 1 calc R U . . .
C30B C 0.7394(5) 0.6334(3) 0.1818(3) 0.0474(19) Uani 1 1 d . U . . .
H30D H 0.7664 0.6593 0.2049 0.071 Uiso 1 1 calc R U . . .
H30E H 0.7714 0.6057 0.1946 0.071 Uiso 1 1 calc R U . . .
H30F H 0.6780 0.6306 0.1932 0.071 Uiso 1 1 calc R U . . .
C31B C 0.4689(4) 0.7235(2) 0.0113(3) 0.0319(15) Uani 1 1 d . U . . .
H31C H 0.4751 0.7309 -0.0355 0.038 Uiso 1 1 calc R U . . .
H31D H 0.4348 0.7483 0.0305 0.038 Uiso 1 1 calc R U . . .
N4B N 0.4467(4) 0.8826(2) 0.2101(3) 0.0346(14) Uani 1 1 d . . . . .
H4B H 0.4202 0.8569 0.2182 0.042 Uiso 1 1 calc R U . . .
O3B O 0.4487(3) 0.95838(16) 0.2242(2) 0.0383(12) Uani 1 1 d . . . . .
O7B O 0.6202(3) 0.82852(15) 0.2382(2) 0.0346(11) Uani 1 1 d . . . . .
O25B O 0.5494(3) 0.80351(15) 0.0551(2) 0.0305(11) Uani 1 1 d . . . . .
C1C C 0.2391(4) 0.8842(2) 0.1645(3) 0.0305(16) Uani 1 1 d . U . . .
H1C1 H 0.2912 0.8906 0.1389 0.037 Uiso 1 1 calc R U . . .
H1C2 H 0.1982 0.9101 0.1586 0.037 Uiso 1 1 calc R U . . .
C2C C 0.1938(5) 0.8412(2) 0.1378(3) 0.0309(16) Uani 1 1 d . U . . .
C5C C 0.2060(5) 0.7588(2) 0.1276(3) 0.0330(16) Uani 1 1 d . U . . .
H5C1 H 0.1435 0.7626 0.1127 0.040 Uiso 1 1 calc R U . . .
H5C2 H 0.2081 0.7379 0.1656 0.040 Uiso 1 1 calc R U . . .
C6C C 0.2545(4) 0.7373(2) 0.0728(3) 0.0347(16) Uani 1 1 d . U . . .
H6C1 H 0.2144 0.7169 0.0469 0.042 Uiso 1 1 calc R U . . .
H6C2 H 0.2750 0.7611 0.0430 0.042 Uiso 1 1 calc R U . . .
C8C C 0.3495(4) 0.6754(2) 0.0593(3) 0.0301(15) Uani 1 1 d . U . . .
C9C C 0.4157(4) 0.6802(2) 0.0151(3) 0.0282(14) Uani 1 1 d . U . . .
C10C C 0.4324(4) 0.6437(2) -0.0259(3) 0.0290(14) Uani 1 1 d . U . . .
H10C H 0.4780 0.6463 -0.0557 0.035 Uiso 1 1 calc R U . . .
C11C C 0.3846(4) 0.6036(2) -0.0247(3) 0.0272(14) Uani 1 1 d . U . . .
C12C C 0.3204(4) 0.6000(2) 0.0215(3) 0.0278(14) Uani 1 1 d . U . . .
H12C H 0.2878 0.5727 0.0239 0.033 Uiso 1 1 calc R U . . .
C13C C 0.3028(4) 0.6352(2) 0.0642(3) 0.0278(14) Uani 1 1 d . U . . .
C14C C 0.4043(5) 0.5656(2) -0.0727(3) 0.0348(15) Uani 1 1 d . U . . .
C15C C 0.5013(5) 0.5518(3) -0.0619(4) 0.0454(19) Uani 1 1 d . U . . .
H15G H 0.5142 0.5454 -0.0153 0.068 Uiso 1 1 calc R U . . .
H15H H 0.5390 0.5766 -0.0757 0.068 Uiso 1 1 calc R U . . .
H15I H 0.5126 0.5247 -0.0879 0.068 Uiso 1 1 calc R U . . .
C16C C 0.3878(5) 0.5827(3) -0.1434(3) 0.0462(19) Uani 1 1 d . U . . .
H16G H 0.3982 0.5581 -0.1742 0.069 Uiso 1 1 calc R U . . .
H16H H 0.4279 0.6078 -0.1514 0.069 Uiso 1 1 calc R U . . .
H16I H 0.3269 0.5931 -0.1497 0.069 Uiso 1 1 calc R U . . .
C17C C 0.3465(5) 0.5236(2) -0.0638(4) 0.0424(18) Uani 1 1 d . U . . .
H17G H 0.3575 0.5115 -0.0193 0.064 Uiso 1 1 calc R U . . .
H17H H 0.3609 0.5005 -0.0960 0.064 Uiso 1 1 calc R U . . .
H17I H 0.2844 0.5320 -0.0703 0.064 Uiso 1 1 calc R U . . .
C18C C 0.2363(4) 0.6291(2) 0.1164(3) 0.0301(15) Uani 1 1 d . U . . .
H18E H 0.1997 0.6568 0.1180 0.036 Uiso 1 1 calc R U . . .
H18F H 0.1970 0.6036 0.1037 0.036 Uiso 1 1 calc R U . . .
C19C C 0.2775(4) 0.6202(2) 0.1839(3) 0.0301(15) Uani 1 1 d . U . . .
C20C C 0.2422(4) 0.6385(2) 0.2398(3) 0.0297(15) Uani 1 1 d . U . . .
C21C C 0.2819(4) 0.6337(2) 0.3022(3) 0.0299(15) Uani 1 1 d . U . . .
C22C C 0.3565(4) 0.6058(2) 0.3085(3) 0.0319(15) Uani 1 1 d . U . . .
H22C H 0.3846 0.6016 0.3508 0.038 Uiso 1 1 calc R U . . .
C23C C 0.3906(4) 0.5844(2) 0.2553(3) 0.0298(14) Uani 1 1 d . U . . .
C24C C 0.3506(4) 0.5928(2) 0.1931(3) 0.0306(15) Uani 1 1 d . U . . .
H24C H 0.3747 0.5792 0.1559 0.037 Uiso 1 1 calc R U . . .
C26C C 0.0886(4) 0.6352(3) 0.2287(3) 0.0383(18) Uani 1 1 d . . . . .
H26G H 0.0954 0.6126 0.1942 0.046 Uiso 1 1 calc R U . . .
H26H H 0.0358 0.6533 0.2183 0.046 Uiso 1 1 calc R U . . .
H26I H 0.0828 0.6198 0.2709 0.046 Uiso 1 1 calc R U . . .
C27C C 0.4669(5) 0.5504(2) 0.2629(3) 0.0347(15) Uani 1 1 d . U . . .
C28C C 0.5308(5) 0.5561(3) 0.2091(4) 0.056(2) Uani 1 1 d . U . . .
H28G H 0.5819 0.5366 0.2180 0.084 Uiso 1 1 calc R U . . .
H28H H 0.5499 0.5878 0.2076 0.084 Uiso 1 1 calc R U . . .
H28I H 0.5018 0.5478 0.1668 0.084 Uiso 1 1 calc R U . . .
C29C C 0.4293(6) 0.5026(3) 0.2586(4) 0.060(2) Uani 1 1 d . U . . .
H29G H 0.3890 0.4980 0.2939 0.090 Uiso 1 1 calc R U . . .
H29H H 0.4773 0.4806 0.2631 0.090 Uiso 1 1 calc R U . . .
H29I H 0.3974 0.4985 0.2160 0.090 Uiso 1 1 calc R U . . .
C30C C 0.5190(6) 0.5562(3) 0.3281(4) 0.056(2) Uani 1 1 d . U . . .
H30G H 0.4826 0.5471 0.3641 0.084 Uiso 1 1 calc R U . . .
H30H H 0.5361 0.5880 0.3337 0.084 Uiso 1 1 calc R U . . .
H30I H 0.5719 0.5373 0.3285 0.084 Uiso 1 1 calc R U . . .
C31C C 0.2427(5) 0.6560(2) 0.3612(3) 0.0346(16) Uani 1 1 d . U . . .
H31E H 0.2264 0.6875 0.3493 0.041 Uiso 1 1 calc R U . . .
H31F H 0.1880 0.6398 0.3709 0.041 Uiso 1 1 calc R U . . .
N4C N 0.2411(4) 0.80298(19) 0.1494(3) 0.0338(14) Uani 1 1 d . . . . .
H4C H 0.2931 0.8046 0.1702 0.041 Uiso 1 1 calc R U . . .
O3C O 0.1218(3) 0.84270(16) 0.1081(2) 0.0388(12) Uani 1 1 d . . . . .
O7C O 0.3292(3) 0.71177(15) 0.1000(2) 0.0331(11) Uani 1 1 d . . . . .
O25C O 0.1643(3) 0.66415(15) 0.2329(2) 0.0313(11) Uani 1 1 d . . . . .
O6G O 0.3836(3) 0.79411(16) 0.2457(2) 0.0371(12) Uani 1 1 d D U . . .
C1G C 0.4359(4) 0.7607(2) 0.2468(2) 0.0316(14) Uani 1 1 d D U . . .
N2G N 0.4651(10) 0.7397(4) 0.1949(4) 0.045(3) Uani 0.611(19) 1 d D U P A 1
H2G H 0.4556 0.7489 0.1541 0.054 Uiso 0.611(19) 1 calc R U P A 1
C3G C 0.5149(11) 0.6994(4) 0.2138(5) 0.042(3) Uani 0.611(19) 1 d D U P A 1
H3G1 H 0.5716 0.6983 0.1923 0.050 Uiso 0.611(19) 1 calc R U P A 1
H3G2 H 0.4811 0.6716 0.2027 0.050 Uiso 0.611(19) 1 calc R U P A 1
C4G C 0.5289(11) 0.7050(5) 0.2879(5) 0.044(3) Uani 0.611(19) 1 d D U P A 1
H4G1 H 0.5126 0.6771 0.3113 0.053 Uiso 0.611(19) 1 calc R U P A 1
H4G2 H 0.5908 0.7127 0.3004 0.053 Uiso 0.611(19) 1 calc R U P A 1
N5G N 0.4704(9) 0.7420(4) 0.3016(4) 0.038(3) Uani 0.611(19) 1 d D U P A 1
H5G H 0.4590 0.7510 0.3414 0.046 Uiso 0.611(19) 1 calc R U P A 1
N2G' N 0.4975(11) 0.7529(5) 0.2040(7) 0.034(4) Uani 0.389(19) 1 d D U P A 2
H2G' H 0.5038 0.7687 0.1681 0.041 Uiso 0.389(19) 1 calc R U P A 2
C3G' C 0.5529(13) 0.7147(7) 0.2244(11) 0.042(4) Uani 0.389(19) 1 d D U P A 2
H3G3 H 0.6109 0.7250 0.2428 0.050 Uiso 0.389(19) 1 calc R U P A 2
H3G4 H 0.5616 0.6938 0.1873 0.050 Uiso 0.389(19) 1 calc R U P A 2
C4G' C 0.4995(15) 0.6925(6) 0.2768(11) 0.044(4) Uani 0.389(19) 1 d D U P A 2
H4G3 H 0.4676 0.6655 0.2594 0.053 Uiso 0.389(19) 1 calc R U P A 2
H4G4 H 0.5372 0.6838 0.3157 0.053 Uiso 0.389(19) 1 calc R U P A 2
N5G' N 0.4392(12) 0.7286(5) 0.2921(8) 0.041(4) Uani 0.389(19) 1 d D U P A 2
H5G' H 0.4085 0.7291 0.3275 0.049 Uiso 0.389(19) 1 calc R U P A 2
C1S C 0.1093(5) 0.5120(2) 0.3968(3) 0.0493(19) Uani 1 1 d D U . . .
H1S H 0.0603 0.5043 0.3642 0.059 Uiso 1 1 calc R U . . .
Cl1S Cl 0.20169(16) 0.52854(8) 0.35392(11) 0.0678(7) Uani 1 1 d D U . . .
Cl2S Cl 0.07537(17) 0.55613(9) 0.44610(13) 0.0773(8) Uani 1 1 d D U . . .
Cl3S Cl 0.13404(18) 0.46411(8) 0.44464(11) 0.0729(7) Uani 1 1 d D U . . .
C1T C 0.8756(6) 0.5061(4) 0.2902(5) 0.060(2) Uani 0.76(2) 1 d D U P B 1
H1T H 0.9169 0.4826 0.2745 0.072 Uiso 0.76(2) 1 calc R U P B 1
Cl1T Cl 0.9205(8) 0.5602(5) 0.2745(6) 0.075(2) Uani 0.76(2) 1 d D U P B 1
Cl2T Cl 0.7752(4) 0.49931(19) 0.2477(6) 0.088(2) Uani 0.76(2) 1 d D U P B 1
Cl3T Cl 0.8660(5) 0.4988(2) 0.3744(4) 0.0740(16) Uani 0.76(2) 1 d D U P B 1
C2T C 0.8788(13) 0.5063(10) 0.2766(11) 0.066(4) Uani 0.24(2) 1 d D U P B 2
H2T H 0.9224 0.4816 0.2702 0.079 Uiso 0.24(2) 1 calc R U P B 2
Cl4T Cl 0.7948(12) 0.5020(6) 0.2137(13) 0.072(4) Uani 0.24(2) 1 d D U P B 2
Cl5T Cl 0.8366(17) 0.4996(7) 0.3531(12) 0.079(4) Uani 0.24(2) 1 d D U P B 2
Cl6T Cl 0.933(3) 0.5581(14) 0.2722(16) 0.067(5) Uani 0.24(2) 1 d D U P B 2
C1U C 0.4388(9) 0.9898(4) 0.3814(10) 0.090(4) Uani 0.276(5) 1 d D U P C 1
H1U H 0.4256 0.9927 0.3330 0.108 Uiso 0.276(5) 1 calc R U P C 1
Cl1U Cl 0.4995(8) 0.9394(3) 0.3956(5) 0.084(3) Uani 0.276(5) 1 d D U P C 1
Cl2U Cl 0.3400(7) 0.9860(4) 0.4190(5) 0.104(3) Uani 0.276(5) 1 d D U P C 1
Cl3U Cl 0.4918(9) 1.0390(3) 0.4085(5) 0.102(3) Uani 0.276(5) 1 d D U P C 1
C2U C 0.4725(13) 0.9786(6) 0.4279(11) 0.089(4) Uani 0.169(5) 1 d D U P D 2
H2U H 0.4932 0.9887 0.4729 0.106 Uiso 0.169(5) 1 calc R U P D 2
Cl4U Cl 0.5581(14) 0.9493(7) 0.3906(12) 0.090(5) Uani 0.169(5) 1 d D U P D 2
Cl5U Cl 0.3805(12) 0.9445(6) 0.4327(7) 0.097(4) Uani 0.169(5) 1 d D U P D 2
Cl6U Cl 0.4443(13) 1.0258(5) 0.3797(8) 0.100(4) Uani 0.169(5) 1 d D U P D 2
O1V O 0.4637(11) 0.9886(7) 0.4307(9) 0.088(3) Uani 0.318(7) 1 d D U P E 3
C1V C 0.3813(16) 0.9688(9) 0.4136(10) 0.088(4) Uani 0.318(7) 1 d D U P E 3
H1V H 0.3870 0.9400 0.3884 0.106 Uiso 0.318(7) 1 calc R U P E 3
C2V C 0.329(2) 1.0036(11) 0.3760(14) 0.090(5) Uani 0.318(7) 1 d D U P E 3
H2V1 H 0.2714 0.9913 0.3629 0.134 Uiso 0.318(7) 1 calc R U P E 3
H2V2 H 0.3226 1.0304 0.4035 0.134 Uiso 0.318(7) 1 calc R U P E 3
H2V3 H 0.3601 1.0119 0.3367 0.134 Uiso 0.318(7) 1 calc R U P E 3
C3V C 0.337(2) 0.9620(12) 0.4758(13) 0.099(6) Uani 0.318(7) 1 d D U P E 3
H3V1 H 0.2791 0.9483 0.4663 0.148 Uiso 0.318(7) 1 calc R U P E 3
H3V2 H 0.3726 0.9421 0.5048 0.148 Uiso 0.318(7) 1 calc R U P E 3
H3V3 H 0.3296 0.9913 0.4974 0.148 Uiso 0.318(7) 1 calc R U P E 3
C4V C 0.5269(17) 0.9841(7) 0.3826(11) 0.087(4) Uani 0.318(7) 1 d D U P E 3
H4V H 0.4997 0.9828 0.3369 0.104 Uiso 0.318(7) 1 calc R U P E 3
C5V C 0.587(2) 1.0231(10) 0.3930(14) 0.094(6) Uani 0.318(7) 1 d D U P E 3
H5V1 H 0.6328 1.0219 0.3609 0.141 Uiso 0.318(7) 1 calc R U P E 3
H5V2 H 0.5540 1.0513 0.3875 0.141 Uiso 0.318(7) 1 calc R U P E 3
H5V3 H 0.6147 1.0218 0.4375 0.141 Uiso 0.318(7) 1 calc R U P E 3
C6V C 0.578(3) 0.9429(11) 0.401(2) 0.085(6) Uani 0.318(7) 1 d D U P E 3
H6V1 H 0.6230 0.9380 0.3688 0.127 Uiso 0.318(7) 1 calc R U P E 3
H6V2 H 0.6062 0.9467 0.4446 0.127 Uiso 0.318(7) 1 calc R U P E 3
H6V3 H 0.5384 0.9168 0.4005 0.127 Uiso 0.318(7) 1 calc R U P E 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1A 1.454(8) . ?
N1 C1C 1.454(8) . ?
N1 C1B 1.460(8) . ?
C1A C2A 1.507(9) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A O3A 1.226(7) . ?
C2A N4A 1.353(8) . ?
N4A C5A 1.451(8) . ?
N4A H4A 0.8800 . ?
C5A C6A 1.494(9) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A O7A 1.452(8) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
O7A C8A 1.396(7) . ?
C8A C13A 1.382(8) . ?
C8A C9A 1.393(9) . ?
C9A C10A 1.409(9) . ?
C9A C31C 1.503(9) . ?
C10A C11A 1.384(9) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.400(9) . ?
C11A C14A 1.536(9) . ?
C12A C13A 1.393(9) . ?
C12A H12A 0.9500 . ?
C13A C18A 1.538(9) . ?
C14A C16A 1.538(9) . ?
C14A C15A 1.543(9) . ?
C14A C17A 1.543(9) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A C19A 1.530(8) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.392(9) . ?
C19A C24A 1.411(9) . ?
C20A O25A 1.400(7) . ?
C20A C21A 1.402(8) . ?
C22A C21A 1.383(9) . ?
C22A C23A 1.414(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.379(8) . ?
C23A C27A 1.540(9) . ?
C24A H24A 0.9500 . ?
C21A C31A 1.535(9) . ?
O25A C26A 1.414(7) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.525(9) . ?
C27A C29A 1.532(9) . ?
C27A C30A 1.535(9) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C9B 1.517(8) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C1B C2B 1.519(9) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B O3B 1.251(8) . ?
C2B N4B 1.325(8) . ?
C5B N4B 1.466(8) . ?
C5B C6B 1.480(9) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B O7B 1.457(7) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C8B C13B 1.378(8) . ?
C8B C9B 1.382(9) . ?
C8B O7B 1.405(7) . ?
C9B C10B 1.410(9) . ?
C10B C11B 1.393(8) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.386(8) . ?
C11B C14B 1.516(9) . ?
C12B C13B 1.408(9) . ?
C12B H12B 0.9500 . ?
C13B C18B 1.514(9) . ?
C14B C17B 1.530(9) . ?
C14B C15B 1.535(9) . ?
C14B C16B 1.542(9) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B C19B 1.518(9) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.376(9) . ?
C19B C24B 1.403(9) . ?
C20B O25B 1.401(7) . ?
C20B C21B 1.406(9) . ?
C21B C22B 1.415(9) . ?
C21B C31B 1.503(9) . ?
C22B C23B 1.397(9) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.408(9) . ?
C23B C27B 1.529(9) . ?
C24B H24B 0.9500 . ?
C26B O25B 1.432(8) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C28B 1.523(10) . ?
C27B C30B 1.538(9) . ?
C27B C29B 1.544(10) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C9C 1.520(9) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
N4B H4B 0.8800 . ?
C1C C2C 1.534(9) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
C2C O3C 1.225(8) . ?
C2C N4C 1.355(8) . ?
C5C N4C 1.473(8) . ?
C5C C6C 1.512(9) . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C6C O7C 1.452(8) . ?
C6C H6C1 0.9900 . ?
C6C H6C2 0.9900 . ?
C8C C13C 1.391(9) . ?
C8C C9C 1.395(9) . ?
C8C O7C 1.403(8) . ?
C9C C10C 1.397(9) . ?
C10C C11C 1.394(9) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.397(9) . ?
C11C C14C 1.530(9) . ?
C12C C13C 1.392(9) . ?
C12C H12C 0.9500 . ?
C13C C18C 1.518(9) . ?
C14C C16C 1.535(9) . ?
C14C C15C 1.538(10) . ?
C14C C17C 1.539(9) . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 0.9800 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C18C C19C 1.506(9) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C C24C 1.382(9) . ?
C19C C20C 1.395(9) . ?
C20C C21C 1.388(9) . ?
C20C O25C 1.408(8) . ?
C21C C22C 1.404(9) . ?
C21C C31C 1.522(9) . ?
C22C C23C 1.382(9) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.399(9) . ?
C23C C27C 1.539(9) . ?
C24C H24C 0.9500 . ?
C26C O25C 1.436(8) . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27C C28C 1.513(10) . ?
C27C C30C 1.523(9) . ?
C27C C29C 1.526(10) . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
N4C H4C 0.8800 . ?
O6G C1G 1.268(8) . ?
C1G N5G' 1.325(8) . ?
C1G N2G 1.325(8) . ?
C1G N5G 1.330(8) . ?
C1G N2G' 1.334(8) . ?
N2G C3G 1.453(9) . ?
N2G H2G 0.8800 . ?
C3G C4G 1.524(13) . ?
C3G H3G1 0.9900 . ?
C3G H3G2 0.9900 . ?
C4G N5G 1.447(9) . ?
C4G H4G1 0.9900 . ?
C4G H4G2 0.9900 . ?
N5G H5G 0.8800 . ?
N2G' C3G' 1.456(10) . ?
N2G' H2G' 0.8800 . ?
C3G' C4G' 1.525(14) . ?
C3G' H3G3 0.9900 . ?
C3G' H3G4 0.9900 . ?
C4G' N5G' 1.453(10) . ?
C4G' H4G3 0.9900 . ?
C4G' H4G4 0.9900 . ?
N5G' H5G' 0.8800 . ?
C1S Cl2S 1.741(6) . ?
C1S Cl3S 1.749(7) . ?
C1S Cl1S 1.765(6) . ?
C1S H1S 1.0000 . ?
C1T Cl2T 1.731(8) . ?
C1T Cl3T 1.746(9) . ?
C1T Cl1T 1.775(9) . ?
C1T H1T 1.0000 . ?
C2T Cl5T 1.731(10) . ?
C2T Cl6T 1.746(11) . ?
C2T Cl4T 1.769(10) . ?
C2T H2T 1.0000 . ?
C1U Cl2U 1.729(10) . ?
C1U Cl3U 1.740(10) . ?
C1U Cl1U 1.769(10) . ?
C1U H1U 1.0000 . ?
C2U Cl5U 1.734(10) . ?
C2U Cl6U 1.746(11) . ?
C2U Cl4U 1.771(11) . ?
C2U H2U 1.0000 . ?
O1V C1V 1.413(14) . ?
O1V C4V 1.417(14) . ?
C1V C3V 1.483(11) . ?
C1V C2V 1.485(11) . ?
C1V H1V 1.0000 . ?
C2V H2V1 0.9800 . ?
C2V H2V2 0.9800 . ?
C2V H2V3 0.9800 . ?
C3V H3V1 0.9800 . ?
C3V H3V2 0.9800 . ?
C3V H3V3 0.9800 . ?
C4V C5V 1.481(11) . ?
C4V C6V 1.482(11) . ?
C4V H4V 1.0000 . ?
C5V H5V1 0.9800 . ?
C5V H5V2 0.9800 . ?
C5V H5V3 0.9800 . ?
C6V H6V1 0.9800 . ?
C6V H6V2 0.9800 . ?
C6V H6V3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A N1 C1C 110.6(5) . . ?
C1A N1 C1B 109.6(5) . . ?
C1C N1 C1B 111.2(5) . . ?
N1 C1A C2A 114.4(5) . . ?
N1 C1A H1A1 108.7 . . ?
C2A C1A H1A1 108.7 . . ?
N1 C1A H1A2 108.7 . . ?
C2A C1A H1A2 108.7 . . ?
H1A1 C1A H1A2 107.6 . . ?
O3A C2A N4A 123.9(6) . . ?
O3A C2A C1A 120.1(6) . . ?
N4A C2A C1A 115.9(6) . . ?
C2A N4A C5A 119.3(5) . . ?
C2A N4A H4A 120.3 . . ?
C5A N4A H4A 120.3 . . ?
N4A C5A C6A 115.5(6) . . ?
N4A C5A H5A1 108.4 . . ?
C6A C5A H5A1 108.4 . . ?
N4A C5A H5A2 108.4 . . ?
C6A C5A H5A2 108.4 . . ?
H5A1 C5A H5A2 107.5 . . ?
O7A C6A C5A 110.8(5) . . ?
O7A C6A H6A1 109.5 . . ?
C5A C6A H6A1 109.5 . . ?
O7A C6A H6A2 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 108.1 . . ?
C8A O7A C6A 113.7(5) . . ?
C13A C8A C9A 121.4(6) . . ?
C13A C8A O7A 118.8(6) . . ?
C9A C8A O7A 119.8(6) . . ?
C8A C9A C10A 117.8(6) . . ?
C8A C9A C31C 121.9(6) . . ?
C10A C9A C31C 120.2(6) . . ?
C11A C10A C9A 122.2(6) . . ?
C11A C10A H10A 118.9 . . ?
C9A C10A H10A 118.9 . . ?
C10A C11A C12A 117.9(6) . . ?
C10A C11A C14A 123.0(6) . . ?
C12A C11A C14A 119.1(6) . . ?
C13A C12A C11A 121.3(6) . . ?
C13A C12A H12A 119.4 . . ?
C11A C12A H12A 119.4 . . ?
C8A C13A C12A 119.3(6) . . ?
C8A C13A C18A 121.5(6) . . ?
C12A C13A C18A 119.1(6) . . ?
C11A C14A C16A 110.0(6) . . ?
C11A C14A C15A 112.4(6) . . ?
C16A C14A C15A 109.2(6) . . ?
C11A C14A C17A 108.9(5) . . ?
C16A C14A C17A 108.9(6) . . ?
C15A C14A C17A 107.3(6) . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14A C17A H17A 109.5 . . ?
C14A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C14A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C19A C18A C13A 110.7(5) . . ?
C19A C18A H18A 109.5 . . ?
C13A C18A H18A 109.5 . . ?
C19A C18A H18B 109.5 . . ?
C13A C18A H18B 109.5 . . ?
H18A C18A H18B 108.1 . . ?
C20A C19A C24A 118.5(6) . . ?
C20A C19A C18A 121.1(6) . . ?
C24A C19A C18A 120.3(6) . . ?
C19A C20A O25A 119.8(5) . . ?
C19A C20A C21A 121.6(6) . . ?
O25A C20A C21A 118.5(6) . . ?
C21A C22A C23A 123.4(6) . . ?
C21A C22A H22A 118.3 . . ?
C23A C22A H22A 118.3 . . ?
C24A C23A C22A 117.0(6) . . ?
C24A C23A C27A 122.6(6) . . ?
C22A C23A C27A 120.4(5) . . ?
C23A C24A C19A 122.0(6) . . ?
C23A C24A H24A 119.0 . . ?
C19A C24A H24A 119.0 . . ?
C22A C21A C20A 117.4(6) . . ?
C22A C21A C31A 122.8(6) . . ?
C20A C21A C31A 119.7(6) . . ?
C20A O25A C26A 112.9(5) . . ?
O25A C26A H26A 109.5 . . ?
O25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
O25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C28A C27A C29A 108.9(6) . . ?
C28A C27A C30A 108.6(6) . . ?
C29A C27A C30A 109.8(6) . . ?
C28A C27A C23A 111.4(5) . . ?
C29A C27A C23A 109.8(6) . . ?
C30A C27A C23A 108.3(5) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C9B C31A C21A 114.3(5) . . ?
C9B C31A H31A 108.7 . . ?
C21A C31A H31A 108.7 . . ?
C9B C31A H31B 108.7 . . ?
C21A C31A H31B 108.7 . . ?
H31A C31A H31B 107.6 . . ?
N1 C1B C2B 114.7(6) . . ?
N1 C1B H1B1 108.6 . . ?
C2B C1B H1B1 108.6 . . ?
N1 C1B H1B2 108.6 . . ?
C2B C1B H1B2 108.6 . . ?
H1B1 C1B H1B2 107.6 . . ?
O3B C2B N4B 122.5(6) . . ?
O3B C2B C1B 119.7(6) . . ?
N4B C2B C1B 117.8(6) . . ?
N4B C5B C6B 114.2(6) . . ?
N4B C5B H5B1 108.7 . . ?
C6B C5B H5B1 108.7 . . ?
N4B C5B H5B2 108.7 . . ?
C6B C5B H5B2 108.7 . . ?
H5B1 C5B H5B2 107.6 . . ?
O7B C6B C5B 109.0(6) . . ?
O7B C6B H6B1 109.9 . . ?
C5B C6B H6B1 109.9 . . ?
O7B C6B H6B2 109.9 . . ?
C5B C6B H6B2 109.9 . . ?
H6B1 C6B H6B2 108.3 . . ?
C13B C8B C9B 122.9(6) . . ?
C13B C8B O7B 118.5(5) . . ?
C9B C8B O7B 118.6(5) . . ?
C8B C9B C10B 117.5(6) . . ?
C8B C9B C31A 123.0(6) . . ?
C10B C9B C31A 119.4(6) . . ?
C11B C10B C9B 122.2(6) . . ?
C11B C10B H10B 118.9 . . ?
C9B C10B H10B 118.9 . . ?
C12B C11B C10B 117.2(6) . . ?
C12B C11B C14B 123.0(5) . . ?
C10B C11B C14B 119.8(5) . . ?
C11B C12B C13B 122.7(6) . . ?
C11B C12B H12B 118.7 . . ?
C13B C12B H12B 118.7 . . ?
C8B C13B C12B 117.5(6) . . ?
C8B C13B C18B 123.5(6) . . ?
C12B C13B C18B 118.8(6) . . ?
C11B C14B C17B 112.6(5) . . ?
C11B C14B C15B 109.9(5) . . ?
C17B C14B C15B 108.0(6) . . ?
C11B C14B C16B 110.1(6) . . ?
C17B C14B C16B 108.0(6) . . ?
C15B C14B C16B 108.1(6) . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14B C17B H17D 109.5 . . ?
C14B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C14B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C13B C18B C19B 112.2(5) . . ?
C13B C18B H18C 109.2 . . ?
C19B C18B H18C 109.2 . . ?
C13B C18B H18D 109.2 . . ?
C19B C18B H18D 109.2 . . ?
H18C C18B H18D 107.9 . . ?
C20B C19B C24B 117.7(6) . . ?
C20B C19B C18B 122.0(6) . . ?
C24B C19B C18B 120.3(6) . . ?
C19B C20B O25B 120.0(6) . . ?
C19B C20B C21B 123.4(6) . . ?
O25B C20B C21B 116.6(6) . . ?
C20B C21B C22B 116.7(6) . . ?
C20B C21B C31B 120.2(6) . . ?
C22B C21B C31B 123.2(6) . . ?
C23B C22B C21B 122.5(6) . . ?
C23B C22B H22B 118.8 . . ?
C21B C22B H22B 118.8 . . ?
C22B C23B C24B 117.3(6) . . ?
C22B C23B C27B 123.9(6) . . ?
C24B C23B C27B 118.7(6) . . ?
C19B C24B C23B 122.4(6) . . ?
C19B C24B H24B 118.8 . . ?
C23B C24B H24B 118.8 . . ?
O25B C26B H26D 109.5 . . ?
O25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
O25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28B C27B C23B 112.0(6) . . ?
C28B C27B C30B 108.2(6) . . ?
C23B C27B C30B 107.2(6) . . ?
C28B C27B C29B 109.1(6) . . ?
C23B C27B C29B 111.4(6) . . ?
C30B C27B C29B 108.7(6) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C21B C31B C9C 116.6(6) . . ?
C21B C31B H31C 108.1 . . ?
C9C C31B H31C 108.1 . . ?
C21B C31B H31D 108.1 . . ?
C9C C31B H31D 108.1 . . ?
H31C C31B H31D 107.3 . . ?
C2B N4B C5B 121.5(6) . . ?
C2B N4B H4B 119.3 . . ?
C5B N4B H4B 119.3 . . ?
C8B O7B C6B 114.6(5) . . ?
C20B O25B C26B 112.7(5) . . ?
N1 C1C C2C 112.2(5) . . ?
N1 C1C H1C1 109.2 . . ?
C2C C1C H1C1 109.2 . . ?
N1 C1C H1C2 109.2 . . ?
C2C C1C H1C2 109.2 . . ?
H1C1 C1C H1C2 107.9 . . ?
O3C C2C N4C 124.8(7) . . ?
O3C C2C C1C 121.4(6) . . ?
N4C C2C C1C 113.8(6) . . ?
N4C C5C C6C 114.4(6) . . ?
N4C C5C H5C1 108.7 . . ?
C6C C5C H5C1 108.7 . . ?
N4C C5C H5C2 108.7 . . ?
C6C C5C H5C2 108.7 . . ?
H5C1 C5C H5C2 107.6 . . ?
O7C C6C C5C 109.8(5) . . ?
O7C C6C H6C1 109.7 . . ?
C5C C6C H6C1 109.7 . . ?
O7C C6C H6C2 109.7 . . ?
C5C C6C H6C2 109.7 . . ?
H6C1 C6C H6C2 108.2 . . ?
C13C C8C C9C 121.5(6) . . ?
C13C C8C O7C 118.9(6) . . ?
C9C C8C O7C 119.5(6) . . ?
C8C C9C C10C 118.0(6) . . ?
C8C C9C C31B 121.6(6) . . ?
C10C C9C C31B 120.4(6) . . ?
C11C C10C C9C 122.4(6) . . ?
C11C C10C H10C 118.8 . . ?
C9C C10C H10C 118.8 . . ?
C10C C11C C12C 117.5(6) . . ?
C10C C11C C14C 119.6(6) . . ?
C12C C11C C14C 122.9(6) . . ?
C13C C12C C11C 121.9(6) . . ?
C13C C12C H12C 119.0 . . ?
C11C C12C H12C 119.0 . . ?
C8C C13C C12C 118.6(6) . . ?
C8C C13C C18C 120.9(6) . . ?
C12C C13C C18C 120.5(6) . . ?
C11C C14C C16C 109.4(6) . . ?
C11C C14C C15C 108.8(6) . . ?
C16C C14C C15C 109.3(6) . . ?
C11C C14C C17C 112.6(6) . . ?
C16C C14C C17C 108.1(6) . . ?
C15C C14C C17C 108.7(6) . . ?
C14C C15C H15G 109.5 . . ?
C14C C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
C14C C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
C14C C16C H16G 109.5 . . ?
C14C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C14C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C14C C17C H17G 109.5 . . ?
C14C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
C14C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C19C C18C C13C 113.6(5) . . ?
C19C C18C H18E 108.8 . . ?
C13C C18C H18E 108.8 . . ?
C19C C18C H18F 108.8 . . ?
C13C C18C H18F 108.8 . . ?
H18E C18C H18F 107.7 . . ?
C24C C19C C20C 117.2(6) . . ?
C24C C19C C18C 121.4(6) . . ?
C20C C19C C18C 121.3(6) . . ?
C21C C20C C19C 122.8(6) . . ?
C21C C20C O25C 118.2(6) . . ?
C19C C20C O25C 119.0(5) . . ?
C20C C21C C22C 117.2(6) . . ?
C20C C21C C31C 120.7(6) . . ?
C22C C21C C31C 122.1(6) . . ?
C23C C22C C21C 122.1(6) . . ?
C23C C22C H22C 118.9 . . ?
C21C C22C H22C 118.9 . . ?
C22C C23C C24C 117.8(6) . . ?
C22C C23C C27C 122.2(6) . . ?
C24C C23C C27C 119.9(6) . . ?
C19C C24C C23C 122.5(6) . . ?
C19C C24C H24C 118.7 . . ?
C23C C24C H24C 118.7 . . ?
O25C C26C H26G 109.5 . . ?
O25C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
O25C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C28C C27C C30C 107.2(7) . . ?
C28C C27C C29C 108.4(6) . . ?
C30C C27C C29C 109.4(6) . . ?
C28C C27C C23C 111.3(6) . . ?
C30C C27C C23C 111.8(6) . . ?
C29C C27C C23C 108.6(6) . . ?
C27C C28C H28G 109.5 . . ?
C27C C28C H28H 109.5 . . ?
H28G C28C H28H 109.5 . . ?
C27C C28C H28I 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C27C C29C H29G 109.5 . . ?
C27C C29C H29H 109.5 . . ?
H29G C29C H29H 109.5 . . ?
C27C C29C H29I 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C27C C30C H30G 109.5 . . ?
C27C C30C H30H 109.5 . . ?
H30G C30C H30H 109.5 . . ?
C27C C30C H30I 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
C9A C31C C21C 115.0(6) . . ?
C9A C31C H31E 108.5 . . ?
C21C C31C H31E 108.5 . . ?
C9A C31C H31F 108.5 . . ?
C21C C31C H31F 108.5 . . ?
H31E C31C H31F 107.5 . . ?
C2C N4C C5C 120.4(6) . . ?
C2C N4C H4C 119.8 . . ?
C5C N4C H4C 119.8 . . ?
C8C O7C C6C 111.4(5) . . ?
C20C O25C C26C 110.8(5) . . ?
O6G C1G N5G' 124.8(7) . . ?
O6G C1G N2G 126.0(6) . . ?
O6G C1G N5G 124.1(6) . . ?
N2G C1G N5G 109.9(7) . . ?
O6G C1G N2G' 126.0(7) . . ?
N5G' C1G N2G' 109.2(8) . . ?
C1G N2G C3G 111.4(7) . . ?
C1G N2G H2G 124.3 . . ?
C3G N2G H2G 124.3 . . ?
N2G C3G C4G 102.6(6) . . ?
N2G C3G H3G1 111.2 . . ?
C4G C3G H3G1 111.2 . . ?
N2G C3G H3G2 111.2 . . ?
C4G C3G H3G2 111.2 . . ?
H3G1 C3G H3G2 109.2 . . ?
N5G C4G C3G 102.5(6) . . ?
N5G C4G H4G1 111.3 . . ?
C3G C4G H4G1 111.3 . . ?
N5G C4G H4G2 111.3 . . ?
C3G C4G H4G2 111.3 . . ?
H4G1 C4G H4G2 109.2 . . ?
C1G N5G C4G 111.9(6) . . ?
C1G N5G H5G 124.0 . . ?
C4G N5G H5G 124.0 . . ?
C1G N2G' C3G' 111.5(8) . . ?
C1G N2G' H2G' 124.3 . . ?
C3G' N2G' H2G' 124.3 . . ?
N2G' C3G' C4G' 102.1(7) . . ?
N2G' C3G' H3G3 111.3 . . ?
C4G' C3G' H3G3 111.3 . . ?
N2G' C3G' H3G4 111.3 . . ?
C4G' C3G' H3G4 111.3 . . ?
H3G3 C3G' H3G4 109.2 . . ?
N5G' C4G' C3G' 101.6(7) . . ?
N5G' C4G' H4G3 111.4 . . ?
C3G' C4G' H4G3 111.4 . . ?
N5G' C4G' H4G4 111.4 . . ?
C3G' C4G' H4G4 111.4 . . ?
H4G3 C4G' H4G4 109.3 . . ?
C1G N5G' C4G' 112.2(8) . . ?
C1G N5G' H5G' 123.9 . . ?
C4G' N5G' H5G' 123.9 . . ?
Cl2S C1S Cl3S 110.3(4) . . ?
Cl2S C1S Cl1S 110.3(4) . . ?
Cl3S C1S Cl1S 110.3(4) . . ?
Cl2S C1S H1S 108.6 . . ?
Cl3S C1S H1S 108.6 . . ?
Cl1S C1S H1S 108.6 . . ?
Cl2T C1T Cl3T 111.2(5) . . ?
Cl2T C1T Cl1T 110.7(6) . . ?
Cl3T C1T Cl1T 110.0(6) . . ?
Cl2T C1T H1T 108.3 . . ?
Cl3T C1T H1T 108.3 . . ?
Cl1T C1T H1T 108.3 . . ?
Cl5T C2T Cl6T 110.2(11) . . ?
Cl5T C2T Cl4T 110.9(10) . . ?
Cl6T C2T Cl4T 110.7(11) . . ?
Cl5T C2T H2T 108.3 . . ?
Cl6T C2T H2T 108.3 . . ?
Cl4T C2T H2T 108.3 . . ?
Cl2U C1U Cl3U 108.3(9) . . ?
Cl2U C1U Cl1U 109.4(9) . . ?
Cl3U C1U Cl1U 114.9(9) . . ?
Cl2U C1U H1U 108.0 . . ?
Cl3U C1U H1U 108.0 . . ?
Cl1U C1U H1U 108.0 . . ?
Cl5U C2U Cl6U 108.7(10) . . ?
Cl5U C2U Cl4U 110.8(11) . . ?
Cl6U C2U Cl4U 108.3(10) . . ?
Cl5U C2U H2U 109.7 . . ?
Cl6U C2U H2U 109.7 . . ?
Cl4U C2U H2U 109.7 . . ?
C1V O1V C4V 115(2) . . ?
O1V C1V C3V 106.5(14) . . ?
O1V C1V C2V 106.4(15) . . ?
C3V C1V C2V 106(2) . . ?
O1V C1V H1V 112.4 . . ?
C3V C1V H1V 112.4 . . ?
C2V C1V H1V 112.4 . . ?
C1V C2V H2V1 109.5 . . ?
C1V C2V H2V2 109.5 . . ?
H2V1 C2V H2V2 109.5 . . ?
C1V C2V H2V3 109.5 . . ?
H2V1 C2V H2V3 109.5 . . ?
H2V2 C2V H2V3 109.5 . . ?
C1V C3V H3V1 109.5 . . ?
C1V C3V H3V2 109.5 . . ?
H3V1 C3V H3V2 109.5 . . ?
C1V C3V H3V3 109.5 . . ?
H3V1 C3V H3V3 109.5 . . ?
H3V2 C3V H3V3 109.5 . . ?
O1V C4V C5V 105.4(14) . . ?
O1V C4V C6V 105.7(14) . . ?
C5V C4V C6V 107(2) . . ?
O1V C4V H4V 112.7 . . ?
C5V C4V H4V 112.7 . . ?
C6V C4V H4V 112.7 . . ?
C4V C5V H5V1 109.5 . . ?
C4V C5V H5V2 109.5 . . ?
H5V1 C5V H5V2 109.5 . . ?
C4V C5V H5V3 109.5 . . ?
H5V1 C5V H5V3 109.5 . . ?
H5V2 C5V H5V3 109.5 . . ?
C4V C6V H6V1 109.5 . . ?
C4V C6V H6V2 109.5 . . ?
H6V1 C6V H6V2 109.5 . . ?
C4V C6V H6V3 109.5 . . ?
H6V1 C6V H6V3 109.5 . . ?
H6V2 C6V H6V3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1C N1 C1A C2A 165.8(6) . . . . ?
C1B N1 C1A C2A -71.2(7) . . . . ?
N1 C1A C2A O3A 146.2(6) . . . . ?
N1 C1A C2A N4A -35.6(8) . . . . ?
O3A C2A N4A C5A -4.9(10) . . . . ?
C1A C2A N4A C5A 177.0(6) . . . . ?
C2A N4A C5A C6A 108.1(7) . . . . ?
N4A C5A C6A O7A 79.3(7) . . . . ?
C5A C6A O7A C8A 150.1(5) . . . . ?
C6A O7A C8A C13A -84.5(7) . . . . ?
C6A O7A C8A C9A 98.5(7) . . . . ?
C13A C8A C9A C10A 3.8(9) . . . . ?
O7A C8A C9A C10A -179.3(5) . . . . ?
C13A C8A C9A C31C -173.3(6) . . . . ?
O7A C8A C9A C31C 3.7(9) . . . . ?
C8A C9A C10A C11A -1.7(9) . . . . ?
C31C C9A C10A C11A 175.4(6) . . . . ?
C9A C10A C11A C12A -0.4(9) . . . . ?
C9A C10A C11A C14A -177.8(6) . . . . ?
C10A C11A C12A C13A 0.5(9) . . . . ?
C14A C11A C12A C13A 178.0(6) . . . . ?
C9A C8A C13A C12A -3.7(9) . . . . ?
O7A C8A C13A C12A 179.3(5) . . . . ?
C9A C8A C13A C18A 173.5(6) . . . . ?
O7A C8A C13A C18A -3.5(9) . . . . ?
C11A C12A C13A C8A 1.5(9) . . . . ?
C11A C12A C13A C18A -175.7(5) . . . . ?
C10A C11A C14A C16A -121.5(7) . . . . ?
C12A C11A C14A C16A 61.2(8) . . . . ?
C10A C11A C14A C15A 0.5(9) . . . . ?
C12A C11A C14A C15A -176.9(6) . . . . ?
C10A C11A C14A C17A 119.2(7) . . . . ?
C12A C11A C14A C17A -58.1(8) . . . . ?
C8A C13A C18A C19A -84.9(7) . . . . ?
C12A C13A C18A C19A 92.3(7) . . . . ?
C13A C18A C19A C20A 135.7(6) . . . . ?
C13A C18A C19A C24A -47.4(8) . . . . ?
C24A C19A C20A O25A 178.6(5) . . . . ?
C18A C19A C20A O25A -4.4(9) . . . . ?
C24A C19A C20A C21A 1.6(9) . . . . ?
C18A C19A C20A C21A 178.5(6) . . . . ?
C21A C22A C23A C24A -0.8(10) . . . . ?
C21A C22A C23A C27A -178.5(6) . . . . ?
C22A C23A C24A C19A 0.6(9) . . . . ?
C27A C23A C24A C19A 178.3(6) . . . . ?
C20A C19A C24A C23A -1.0(9) . . . . ?
C18A C19A C24A C23A -178.0(6) . . . . ?
C23A C22A C21A C20A 1.3(10) . . . . ?
C23A C22A C21A C31A 179.5(6) . . . . ?
C19A C20A C21A C22A -1.7(10) . . . . ?
O25A C20A C21A C22A -178.8(5) . . . . ?
C19A C20A C21A C31A -180.0(6) . . . . ?
O25A C20A C21A C31A 2.9(9) . . . . ?
C19A C20A O25A C26A 89.2(7) . . . . ?
C21A C20A O25A C26A -93.7(7) . . . . ?
C24A C23A C27A C28A 7.1(9) . . . . ?
C22A C23A C27A C28A -175.3(6) . . . . ?
C24A C23A C27A C29A -113.6(7) . . . . ?
C22A C23A C27A C29A 63.9(8) . . . . ?
C24A C23A C27A C30A 126.5(7) . . . . ?
C22A C23A C27A C30A -55.9(8) . . . . ?
C22A C21A C31A C9B 27.8(9) . . . . ?
C20A C21A C31A C9B -154.0(6) . . . . ?
C1A N1 C1B C2B 167.8(5) . . . . ?
C1C N1 C1B C2B -69.6(7) . . . . ?
N1 C1B C2B O3B 155.6(6) . . . . ?
N1 C1B C2B N4B -26.6(8) . . . . ?
N4B C5B C6B O7B 82.1(7) . . . . ?
C13B C8B C9B C10B -1.3(9) . . . . ?
O7B C8B C9B C10B 179.3(5) . . . . ?
C13B C8B C9B C31A -179.5(6) . . . . ?
O7B C8B C9B C31A 1.1(9) . . . . ?
C21A C31A C9B C8B 102.9(7) . . . . ?
C21A C31A C9B C10B -75.3(8) . . . . ?
C8B C9B C10B C11B -1.3(9) . . . . ?
C31A C9B C10B C11B 177.0(6) . . . . ?
C9B C10B C11B C12B 3.2(9) . . . . ?
C9B C10B C11B C14B -174.0(6) . . . . ?
C10B C11B C12B C13B -2.7(9) . . . . ?
C14B C11B C12B C13B 174.4(6) . . . . ?
C9B C8B C13B C12B 1.8(9) . . . . ?
O7B C8B C13B C12B -178.8(5) . . . . ?
C9B C8B C13B C18B 175.9(6) . . . . ?
O7B C8B C13B C18B -4.7(9) . . . . ?
C11B C12B C13B C8B 0.3(9) . . . . ?
C11B C12B C13B C18B -174.1(6) . . . . ?
C12B C11B C14B C17B 4.0(9) . . . . ?
C10B C11B C14B C17B -179.0(6) . . . . ?
C12B C11B C14B C15B -116.5(7) . . . . ?
C10B C11B C14B C15B 60.5(8) . . . . ?
C12B C11B C14B C16B 124.6(6) . . . . ?
C10B C11B C14B C16B -58.4(8) . . . . ?
C8B C13B C18B C19B -86.7(8) . . . . ?
C12B C13B C18B C19B 87.4(7) . . . . ?
C13B C18B C19B C20B 135.2(6) . . . . ?
C13B C18B C19B C24B -46.2(8) . . . . ?
C24B C19B C20B O25B 178.7(5) . . . . ?
C18B C19B C20B O25B -2.6(9) . . . . ?
C24B C19B C20B C21B 2.8(9) . . . . ?
C18B C19B C20B C21B -178.5(6) . . . . ?
C19B C20B C21B C22B -3.3(9) . . . . ?
O25B C20B C21B C22B -179.4(5) . . . . ?
C19B C20B C21B C31B 176.7(6) . . . . ?
O25B C20B C21B C31B 0.6(8) . . . . ?
C20B C21B C22B C23B 1.9(9) . . . . ?
C31B C21B C22B C23B -178.1(6) . . . . ?
C21B C22B C23B C24B -0.1(10) . . . . ?
C21B C22B C23B C27B 176.0(6) . . . . ?
C20B C19B C24B C23B -0.8(9) . . . . ?
C18B C19B C24B C23B -179.5(6) . . . . ?
C22B C23B C24B C19B -0.5(10) . . . . ?
C27B C23B C24B C19B -176.8(6) . . . . ?
C22B C23B C27B C28B 134.6(7) . . . . ?
C24B C23B C27B C28B -49.4(8) . . . . ?
C22B C23B C27B C30B -106.9(7) . . . . ?
C24B C23B C27B C30B 69.2(8) . . . . ?
C22B C23B C27B C29B 12.0(9) . . . . ?
C24B C23B C27B C29B -172.0(6) . . . . ?
C20B C21B C31B C9C -155.3(6) . . . . ?
C22B C21B C31B C9C 24.7(9) . . . . ?
O3B C2B N4B C5B -7.7(9) . . . . ?
C1B C2B N4B C5B 174.6(6) . . . . ?
C6B C5B N4B C2B 93.4(8) . . . . ?
C13B C8B O7B C6B -78.4(7) . . . . ?
C9B C8B O7B C6B 101.0(6) . . . . ?
C5B C6B O7B C8B 146.8(5) . . . . ?
C19B C20B O25B C26B 88.2(7) . . . . ?
C21B C20B O25B C26B -95.5(7) . . . . ?
C1A N1 C1C C2C -65.6(7) . . . . ?
C1B N1 C1C C2C 172.4(5) . . . . ?
N1 C1C C2C O3C 128.3(6) . . . . ?
N1 C1C C2C N4C -52.5(7) . . . . ?
N4C C5C C6C O7C 86.0(7) . . . . ?
C13C C8C C9C C10C 1.8(9) . . . . ?
O7C C8C C9C C10C -178.2(5) . . . . ?
C13C C8C C9C C31B -177.9(6) . . . . ?
O7C C8C C9C C31B 2.0(9) . . . . ?
C21B C31B C9C C8C 100.9(7) . . . . ?
C21B C31B C9C C10C -78.8(8) . . . . ?
C8C C9C C10C C11C 1.1(10) . . . . ?
C31B C9C C10C C11C -179.2(6) . . . . ?
C9C C10C C11C C12C -2.6(9) . . . . ?
C9C C10C C11C C14C 177.8(6) . . . . ?
C10C C11C C12C C13C 1.3(9) . . . . ?
C14C C11C C12C C13C -179.1(6) . . . . ?
C9C C8C C13C C12C -3.1(9) . . . . ?
O7C C8C C13C C12C 177.0(5) . . . . ?
C9C C8C C13C C18C 174.8(6) . . . . ?
O7C C8C C13C C18C -5.1(9) . . . . ?
C11C C12C C13C C8C 1.5(9) . . . . ?
C11C C12C C13C C18C -176.5(6) . . . . ?
C10C C11C C14C C16C -60.8(8) . . . . ?
C12C C11C C14C C16C 119.7(7) . . . . ?
C10C C11C C14C C15C 58.5(8) . . . . ?
C12C C11C C14C C15C -121.0(7) . . . . ?
C10C C11C C14C C17C 179.0(6) . . . . ?
C12C C11C C14C C17C -0.5(9) . . . . ?
C8C C13C C18C C19C -76.7(8) . . . . ?
C12C C13C C18C C19C 101.1(7) . . . . ?
C13C C18C C19C C24C -39.1(9) . . . . ?
C13C C18C C19C C20C 142.2(6) . . . . ?
C24C C19C C20C C21C 5.9(10) . . . . ?
C18C C19C C20C C21C -175.3(6) . . . . ?
C24C C19C C20C O25C -175.8(6) . . . . ?
C18C C19C C20C O25C 2.9(10) . . . . ?
C19C C20C C21C C22C -5.4(10) . . . . ?
O25C C20C C21C C22C 176.4(6) . . . . ?
C19C C20C C21C C31C 177.4(6) . . . . ?
O25C C20C C21C C31C -0.8(10) . . . . ?
C20C C21C C22C C23C 0.7(10) . . . . ?
C31C C21C C22C C23C 177.9(6) . . . . ?
C21C C22C C23C C24C 3.0(10) . . . . ?
C21C C22C C23C C27C -174.1(7) . . . . ?
C20C C19C C24C C23C -1.9(10) . . . . ?
C18C C19C C24C C23C 179.3(6) . . . . ?
C22C C23C C24C C19C -2.4(10) . . . . ?
C27C C23C C24C C19C 174.8(7) . . . . ?
C22C C23C C27C C28C -140.2(7) . . . . ?
C24C C23C C27C C28C 42.7(9) . . . . ?
C22C C23C C27C C30C -20.3(10) . . . . ?
C24C C23C C27C C30C 162.6(7) . . . . ?
C22C C23C C27C C29C 100.4(8) . . . . ?
C24C C23C C27C C29C -76.6(8) . . . . ?
C8A C9A C31C C21C 99.6(8) . . . . ?
C10A C9A C31C C21C -77.3(8) . . . . ?
C20C C21C C31C C9A -166.7(6) . . . . ?
C22C C21C C31C C9A 16.2(10) . . . . ?
O3C C2C N4C C5C -1.7(10) . . . . ?
C1C C2C N4C C5C 179.2(5) . . . . ?
C6C C5C N4C C2C 111.4(7) . . . . ?
C13C C8C O7C C6C -83.0(7) . . . . ?
C9C C8C O7C C6C 97.0(7) . . . . ?
C5C C6C O7C C8C 151.1(6) . . . . ?
C21C C20C O25C C26C -99.4(7) . . . . ?
C19C C20C O25C C26C 82.3(7) . . . . ?
O6G C1G N2G C3G -172.5(9) . . . . ?
N5G C1G N2G C3G 8.0(14) . . . . ?
C1G N2G C3G C4G -12.4(15) . . . . ?
N2G C3G C4G N5G 11.4(15) . . . . ?
O6G C1G N5G C4G -179.1(9) . . . . ?
N2G C1G N5G C4G 0.3(14) . . . . ?
C3G C4G N5G C1G -7.8(15) . . . . ?
O6G C1G N2G' C3G' 173.0(13) . . . . ?
N5G' C1G N2G' C3G' -6(2) . . . . ?
C1G N2G' C3G' C4G' 15(2) . . . . ?
N2G' C3G' C4G' N5G' -17(2) . . . . ?
O6G C1G N5G' C4G' 174.1(13) . . . . ?
N2G' C1G N5G' C4G' -7(2) . . . . ?
C3G' C4G' N5G' C1G 16(2) . . . . ?
C4V O1V C1V C3V 160(2) . . . . ?
C4V O1V C1V C2V -87(2) . . . . ?
C1V O1V C4V C5V 153(2) . . . . ?
C1V O1V C4V C6V -94(2) . . . . ?

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.102

