# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2a2a-NEt4Br
_database_code_depnum_ccdc_archive 'CCDC 2070238'
loop_
_audit_author_name
_audit_author_address
'Nigel Lucas'
;University of Otago
New Zealand
;
_audit_update_record             
;
2021-03-14 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;

_audit_block_code                'jns2110 JNS_1524'
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1⁴,7⁴:1⁶,3⁶:3⁴,5⁶:5⁴,7⁶-Tetrakis(4,5-dihydroxy[1,2]benzeno)-2,4,6,8-tetraethyl-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C60 H48 O8), N1 C8 H20 +, 0.37(C1 H1 Cl3), 7.63(C1 H4 O1), C7 H8, Br1 -'
_chemical_formula_sum            'C143 H154.89 Br Cl1.11 N O23.63'
_chemical_formula_weight         2384.90

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.8535(2)
_cell_length_b                   17.7481(2)
_cell_length_c                   26.0471(4)
_cell_angle_alpha                82.9010(10)
_cell_angle_beta                 71.9630(10)
_cell_angle_gamma                64.5340(10)
_cell_volume                     6688.07(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    64383
_cell_measurement_theta_min      3.6230
_cell_measurement_theta_max      28.4730
_exptl_crystal_preparation       
;
Crystals were grown by diffusion of toluene into a chloroform/methanol
solution at room temperature.
;

_diffrn_crystal_treatment        
; 
Crystal was attached with Paratone N oil to a 0.3 mm CryoLoop supported 
in a copper mounting pin, then quenched in a cold nitrogen gas stream
from an Oxford Cryosystems Cryostream.
;


_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             2526
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over a 
multifaceted crystal model. Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            128545
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.290
_diffrn_reflns_theta_max         28.566
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             29947
_reflns_number_gt                22711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 4.0 (CCDC, 2018)'
_computing_publication_material  'enCIFer 1.7 (CCDC, 2018)'
_refine_special_details          
;The NEt4+ guest was disordered over two sites and modelled with the assistance 
of distance (SAME) and ADP (EADP, RIGU) restraints. A CHCl3 and MeOH 
molecule were disordered over the same site, their occupancies refined by 
free variables and carbonatoms restrained with the EADP command. 
Solvent molecules were restrained with distance (DFIX) and ADP (RIGU, EADP) 
commands where necessary. Regions of disordered solvent could not be 
adequately modelled, so the PLATON SQUEEZE function was used.,SQUEEZE
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 371 108 '2(C7 H8)'
2 0.000 -0.043 0.500 584 160 '3(C7 H8)'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²+6.8762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29947
_refine_ls_number_parameters     1704
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.074


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
Br1 Br 0.10849(2) 1.20713(2) 0.17414(2) 0.02941(9) Uani 1 1 d . . . . .
Cl1 Cl 0.5669(2) 1.3168(2) 0.36341(10) 0.0622(8) Uani 0.37 1 d D . P A 2
Cl2 Cl 0.41754(14) 1.30093(13) 0.34112(9) 0.0397(5) Uani 0.37 1 d D . P A 2
Cl3 Cl 0.5681(2) 1.15378(16) 0.36175(10) 0.0620(8) Uani 0.37 1 d D . P A 2
O1 O 0.70162(12) 0.32521(10) 0.24162(7) 0.0195(4) Uani 1 1 d D . . . .
O2 O 0.51962(12) 0.40124(11) 0.24864(8) 0.0222(4) Uani 1 1 d D . . . .
O3 O 0.15966(12) 0.85927(11) 0.24498(8) 0.0254(4) Uani 1 1 d D . . . .
O4 O 0.14813(13) 1.02011(11) 0.23291(8) 0.0279(4) Uani 1 1 d D . . . .
O5 O 0.53901(13) 1.16493(11) 0.23388(7) 0.0228(4) Uani 1 1 d D . . . .
O6 O 0.71479(13) 1.08947(11) 0.23101(7) 0.0218(4) Uani 1 1 d D . . . .
O7 O 1.07688(12) 0.63724(10) 0.22099(7) 0.0191(4) Uani 1 1 d D . . . .
O8 O 1.07438(13) 0.48295(11) 0.22578(7) 0.0211(4) Uani 1 1 d D . . . .
O101 O 0.21388(13) 0.68944(11) 0.27260(8) 0.0229(4) Uani 1 1 d D . . . .
O102 O 0.34108(12) 0.52768(11) 0.27361(7) 0.0214(4) Uani 1 1 d D . . . .
O103 O 0.86207(13) 0.31649(11) 0.25553(8) 0.0228(4) Uani 1 1 d D . . . .
O104 O 0.99434(12) 0.36757(11) 0.25683(8) 0.0237(4) Uani 1 1 d D . . . .
O105 O 0.99744(12) 0.80469(11) 0.24958(7) 0.0215(4) Uani 1 1 d D . . . .
O106 O 0.86600(12) 0.96465(11) 0.25265(7) 0.0204(4) Uani 1 1 d D . . . .
O107 O 0.36336(13) 1.17584(11) 0.26167(8) 0.0254(4) Uani 1 1 d D . . . .
O108 O 0.21978(13) 1.13816(13) 0.27277(8) 0.0298(4) Uani 1 1 d D . . . .
O241 O 0.17064(13) 1.53224(12) 0.28493(7) 0.0255(4) Uani 1 1 d D . . . .
H241 H 0.1810 1.4819 0.2826 0.031 Uiso 1 1 calc R U . . .
O242 O 0.02612(14) 0.95271(13) 0.19246(9) 0.0347(5) Uani 1 1 d D . . . .
H242 H 0.0120 1.0040 0.1875 0.042 Uiso 1 1 calc R U . . .
O243 O 0.1970(3) 1.37294(15) 0.29221(11) 0.0682(9) Uani 1 1 d D . . . .
H243 H 0.2055 1.3459 0.2653 0.082 Uiso 1 1 calc R U . . .
O244 O 0.0579(2) 1.1440(2) 0.32913(12) 0.0700(9) Uani 1 1 d D . . . .
H244 H 0.0147 1.1433 0.3199 0.084 Uiso 1 1 calc R U . . .
O245 O -0.02862(15) 1.11950(14) 0.18567(9) 0.0374(5) Uani 1 1 d D . . . .
H245 H 0.0054 1.1449 0.1795 0.045 Uiso 1 1 calc R U . . .
O246 O 0.24172(15) 1.27232(13) 0.20491(8) 0.0344(5) Uani 1 1 d D . . . .
H246 H 0.2066 1.2500 0.2052 0.041 Uiso 1 1 calc R U . . .
C247 C -0.1669(3) 1.1436(3) 0.31857(18) 0.0649(11) Uani 1 1 d D U . B 1
H24A H -0.1793 1.1280 0.3567 0.097 Uiso 1 1 calc R U . B 1
H24B H -0.1803 1.1096 0.2984 0.097 Uiso 1 1 calc R U . B 1
H24C H -0.2058 1.2027 0.3152 0.097 Uiso 1 1 calc R U . B 1
O251 O 0.6172(2) 1.23293(19) 0.30101(12) 0.0299(7) Uani 0.63 1 d D . P C 1
H251 H 0.6280 1.1935 0.2813 0.036 Uiso 0.63 1 calc R U P C 1
C1 C 0.77053(16) 0.54472(13) 0.05321(9) 0.0136(5) Uani 1 1 d . . . . .
C2 C 0.83032(16) 0.57993(14) 0.02385(9) 0.0143(5) Uani 1 1 d . . . . .
H10 H 0.8321 0.5943 -0.0127 0.017 Uiso 1 1 calc R U . . .
C3 C 0.88743(16) 0.59487(14) 0.04597(9) 0.0143(5) Uani 1 1 d . . . . .
C4 C 0.88770(16) 0.57035(14) 0.09955(9) 0.0141(5) Uani 1 1 d . . . . .
C5 C 0.83029(16) 0.53226(14) 0.12823(9) 0.0142(5) Uani 1 1 d . . . . .
H12 H 0.8328 0.5127 0.1636 0.017 Uiso 1 1 calc R U . . .
C6 C 0.76924(16) 0.52181(14) 0.10692(9) 0.0143(5) Uani 1 1 d . . . . .
C7 C 0.69961(16) 0.53904(14) 0.03121(9) 0.0153(5) Uani 1 1 d . . . . .
H13 H 0.6924 0.4867 0.0455 0.018 Uiso 1 1 calc R U . . .
C8 C 0.72325(17) 0.53564(15) -0.03036(10) 0.0184(5) Uani 1 1 d . . . . .
H8A H 0.6699 0.5388 -0.0404 0.022 Uiso 1 1 calc R U . . .
H8B H 0.7358 0.5846 -0.0458 0.022 Uiso 1 1 calc R U . . .
C9 C 0.80617(18) 0.45637(17) -0.05427(11) 0.0237(6) Uani 1 1 d . . . . .
H9A H 0.8597 0.4539 -0.0455 0.036 Uiso 1 1 calc R U . . .
H9B H 0.8183 0.4563 -0.0936 0.036 Uiso 1 1 calc R U . . .
H9C H 0.7940 0.4077 -0.0392 0.036 Uiso 1 1 calc R U . . .
C10 C 0.61164(16) 0.61207(14) 0.05847(9) 0.0145(5) Uani 1 1 d . . . . .
C11 C 0.57718(17) 0.68627(14) 0.03129(10) 0.0160(5) Uani 1 1 d . . . . .
H11 H 0.6063 0.6891 -0.0060 0.019 Uiso 1 1 calc R U . . .
C12 C 0.50182(16) 0.75615(14) 0.05689(9) 0.0152(5) Uani 1 1 d . . . . .
C13 C 0.45751(16) 0.75160(15) 0.11182(10) 0.0163(5) Uani 1 1 d . . . . .
C14 C 0.49046(16) 0.67663(14) 0.13879(10) 0.0156(5) Uani 1 1 d . . . . .
H14 H 0.4587 0.6726 0.1754 0.019 Uiso 1 1 calc R U . . .
C15 C 0.56893(16) 0.60716(14) 0.11345(10) 0.0149(5) Uani 1 1 d . . . . .
C16 C 0.47047(17) 0.83995(14) 0.02875(9) 0.0159(5) Uani 1 1 d . . . . .
H16 H 0.4019 0.8666 0.0410 0.019 Uiso 1 1 calc R U . . .
C17 C 0.50021(19) 0.83476(15) -0.03298(10) 0.0199(5) Uani 1 1 d . . . . .
H17A H 0.4851 0.8918 -0.0477 0.024 Uiso 1 1 calc R U . . .
H17B H 0.5676 0.8029 -0.0460 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4542(2) 0.79321(18) -0.05402(11) 0.0285(6) Uani 1 1 d . . . . .
H18A H 0.4708 0.7360 -0.0406 0.043 Uiso 1 1 calc R U . . .
H18B H 0.4745 0.7921 -0.0936 0.043 Uiso 1 1 calc R U . . .
H18C H 0.3874 0.8247 -0.0414 0.043 Uiso 1 1 calc R U . . .
C19 C 0.50398(16) 0.89070(14) 0.05235(9) 0.0149(5) Uani 1 1 d . . . . .
C20 C 0.58342(16) 0.90207(14) 0.02496(9) 0.0148(5) Uani 1 1 d . . . . .
H20 H 0.6127 0.8846 -0.0117 0.018 Uiso 1 1 calc R U . . .
C21 C 0.62100(16) 0.93812(14) 0.04978(9) 0.0141(5) Uani 1 1 d . . . . .
C22 C 0.57704(16) 0.96567(14) 0.10386(9) 0.0148(5) Uani 1 1 d . . . . .
C23 C 0.49378(16) 0.96017(14) 0.12961(9) 0.0156(5) Uani 1 1 d . . . . .
H23 H 0.4604 0.9839 0.1647 0.019 Uiso 1 1 calc R U . . .
C24 C 0.45779(16) 0.92094(14) 0.10557(9) 0.0148(5) Uani 1 1 d . . . . .
C25 C 0.71174(16) 0.94361(14) 0.02169(9) 0.0147(5) Uani 1 1 d . . . . .
H25 H 0.7072 0.9971 0.0337 0.018 Uiso 1 1 calc R U . . .
C26 C 0.73733(17) 0.94446(15) -0.04003(9) 0.0167(5) Uani 1 1 d . . . . .
H26A H 0.7518 0.8889 -0.0535 0.020 Uiso 1 1 calc R U . . .
H26B H 0.6842 0.9859 -0.0516 0.020 Uiso 1 1 calc R U . . .
C27 C 0.81949(19) 0.96596(17) -0.06465(10) 0.0245(6) Uani 1 1 d . . . . .
H27A H 0.8043 1.0221 -0.0528 0.037 Uiso 1 1 calc R U . . .
H27B H 0.8351 0.9642 -0.1041 0.037 Uiso 1 1 calc R U . . .
H27C H 0.8719 0.9255 -0.0528 0.037 Uiso 1 1 calc R U . . .
C28 C 0.78000(16) 0.87270(14) 0.04590(9) 0.0137(5) Uani 1 1 d . . . . .
C29 C 0.83734(16) 0.79690(14) 0.01847(9) 0.0145(5) Uani 1 1 d . . . . .
H29 H 0.8385 0.7919 -0.0177 0.017 Uiso 1 1 calc R U . . .
C30 C 0.89286(16) 0.72841(14) 0.04239(9) 0.0138(5) Uani 1 1 d . . . . .
C31 C 0.89469(16) 0.73720(14) 0.09484(9) 0.0148(5) Uani 1 1 d . . . . .
C32 C 0.83955(16) 0.81412(14) 0.12153(9) 0.0148(5) Uani 1 1 d . . . . .
H32 H 0.8431 0.8210 0.1562 0.018 Uiso 1 1 calc R U . . .
C33 C 0.77915(16) 0.88141(14) 0.09888(9) 0.0144(5) Uani 1 1 d . . . . .
C34 C 0.94399(16) 0.64229(14) 0.01541(9) 0.0143(5) Uani 1 1 d . . . . .
H34 H 1.0046 0.6152 0.0233 0.017 Uiso 1 1 calc R U . . .
C35 C 0.96282(17) 0.64190(15) -0.04589(9) 0.0172(5) Uani 1 1 d . . . . .
H35A H 0.9870 0.5837 -0.0586 0.021 Uiso 1 1 calc R U . . .
H35B H 0.9043 0.6741 -0.0549 0.021 Uiso 1 1 calc R U . . .
C36 C 1.03062(19) 0.67864(17) -0.07568(11) 0.0245(6) Uani 1 1 d . . . . .
H36A H 1.0063 0.7369 -0.0642 0.037 Uiso 1 1 calc R U . . .
H36B H 1.0403 0.6763 -0.1146 0.037 Uiso 1 1 calc R U . . .
H36C H 1.0891 0.6465 -0.0674 0.037 Uiso 1 1 calc R U . . .
C37 C 0.70099(17) 0.49100(14) 0.14199(9) 0.0155(5) Uani 1 1 d . . . . .
C38 C 0.60696(17) 0.53165(14) 0.14537(9) 0.0152(5) Uani 1 1 d . . . . .
C39 C 0.54603(17) 0.50235(14) 0.18200(10) 0.0163(5) Uani 1 1 d . . . . .
H39 H 0.4824 0.5303 0.1850 0.020 Uiso 1 1 calc R U . . .
C40 C 0.57623(17) 0.43372(15) 0.21396(10) 0.0165(5) Uani 1 1 d . . . . .
C41 C 0.66914(17) 0.39379(14) 0.21057(10) 0.0166(5) Uani 1 1 d . . . . .
C42 C 0.72991(17) 0.42283(14) 0.17541(10) 0.0165(5) Uani 1 1 d . . . . .
H42 H 0.7930 0.3958 0.1739 0.020 Uiso 1 1 calc R U . . .
C43 C 0.37822(17) 0.82487(15) 0.14212(10) 0.0177(5) Uani 1 1 d . . . . .
C44 C 0.37668(16) 0.90563(14) 0.13785(9) 0.0151(5) Uani 1 1 d . . . . .
C45 C 0.29924(17) 0.97027(15) 0.16934(10) 0.0182(5) Uani 1 1 d . . . . .
H45 H 0.2973 1.0249 0.1667 0.022 Uiso 1 1 calc R U . . .
C46 C 0.22627(17) 0.95717(15) 0.20383(10) 0.0199(5) Uani 1 1 d . . . . .
C47 C 0.22983(17) 0.87631(16) 0.20947(10) 0.0200(5) Uani 1 1 d . . . . .
C48 C 0.30454(17) 0.81223(15) 0.17877(10) 0.0197(5) Uani 1 1 d . . . . .
H48 H 0.3062 0.7577 0.1825 0.024 Uiso 1 1 calc R U . . .
C49 C 0.61906(17) 0.99709(14) 0.13407(9) 0.0153(5) Uani 1 1 d . . . . .
C50 C 0.71282(16) 0.95764(14) 0.13216(9) 0.0151(5) Uani 1 1 d . . . . .
C51 C 0.74347(17) 0.98887(14) 0.16525(10) 0.0165(5) Uani 1 1 d . . . . .
H51 H 0.8063 0.9623 0.1643 0.020 Uiso 1 1 calc R U . . .
C52 C 0.68561(17) 1.05691(15) 0.19920(10) 0.0177(5) Uani 1 1 d . . . . .
C53 C 0.59324(17) 1.09609(15) 0.20079(10) 0.0182(5) Uani 1 1 d . . . . .
C54 C 0.56118(17) 1.06609(14) 0.16902(10) 0.0171(5) Uani 1 1 d . . . . .
H54 H 0.4980 1.0928 0.1708 0.021 Uiso 1 1 calc R U . . .
C55 C 0.94760(16) 0.66551(14) 0.12449(9) 0.0139(5) Uani 1 1 d . . . . .
C56 C 0.94414(16) 0.58736(14) 0.12650(9) 0.0145(5) Uani 1 1 d . . . . .
C57 C 0.98790(16) 0.52589(14) 0.16023(10) 0.0162(5) Uani 1 1 d . . . . .
H57 H 0.9873 0.4725 0.1611 0.019 Uiso 1 1 calc R U . . .
C58 C 1.03171(16) 0.54087(15) 0.19203(9) 0.0163(5) Uani 1 1 d . . . . .
C59 C 1.03485(16) 0.61881(15) 0.19017(9) 0.0156(5) Uani 1 1 d . . . . .
C60 C 0.99413(17) 0.67912(15) 0.15626(10) 0.0173(5) Uani 1 1 d . . . . .
H60 H 0.9977 0.7314 0.1544 0.021 Uiso 1 1 calc R U . . .
C101 C 0.33225(16) 0.76303(15) 0.45119(10) 0.0164(5) Uani 1 1 d . . . . .
C102 C 0.33533(16) 0.82540(14) 0.47679(10) 0.0157(5) Uani 1 1 d . . . . .
H15 H 0.3392 0.8171 0.5128 0.019 Uiso 1 1 calc R U . . .
C103 C 0.33300(16) 0.89981(15) 0.45133(10) 0.0168(5) Uani 1 1 d . . . . .
C104 C 0.32381(16) 0.91360(14) 0.39895(10) 0.0163(5) Uani 1 1 d . . . . .
C105 C 0.31562(17) 0.85298(15) 0.37447(10) 0.0183(5) Uani 1 1 d . . . . .
H17 H 0.3038 0.8643 0.3403 0.022 Uiso 1 1 calc R U . . .
C106 C 0.32428(16) 0.77608(15) 0.39844(10) 0.0165(5) Uani 1 1 d . . . . .
C107 C 0.34640(17) 0.67798(14) 0.47646(9) 0.0164(5) Uani 1 1 d . . . . .
H18 H 0.3069 0.6581 0.4653 0.020 Uiso 1 1 calc R U . . .
C108 C 0.31988(18) 0.67702(15) 0.53822(10) 0.0198(5) Uani 1 1 d . . . . .
H10A H 0.3408 0.6185 0.5506 0.024 Uiso 1 1 calc R U . . .
H10B H 0.3512 0.7040 0.5508 0.024 Uiso 1 1 calc R U . . .
C109 C 0.21662(19) 0.72245(17) 0.56294(11) 0.0284(6) Uani 1 1 d . . . . .
H10C H 0.1962 0.7812 0.5523 0.043 Uiso 1 1 calc R U . . .
H10D H 0.2019 0.7189 0.6024 0.043 Uiso 1 1 calc R U . . .
H10E H 0.1853 0.6965 0.5500 0.043 Uiso 1 1 calc R U . . .
C110 C 0.44559(16) 0.62173(14) 0.44838(9) 0.0146(5) Uani 1 1 d . . . . .
C111 C 0.51473(17) 0.59747(14) 0.47318(9) 0.0154(5) Uani 1 1 d . . . . .
H111 H 0.4987 0.6120 0.5101 0.018 Uiso 1 1 calc R U . . .
C112 C 0.60663(17) 0.55262(14) 0.44597(9) 0.0146(5) Uani 1 1 d . . . . .
C113 C 0.63007(17) 0.52870(14) 0.39185(9) 0.0149(5) Uani 1 1 d . . . . .
C114 C 0.56006(17) 0.54972(14) 0.36791(9) 0.0157(5) Uani 1 1 d . . . . .
H114 H 0.5753 0.5303 0.3323 0.019 Uiso 1 1 calc R U . . .
C115 C 0.46815(17) 0.59830(14) 0.39442(9) 0.0144(5) Uani 1 1 d . . . . .
C116 C 0.68244(17) 0.53513(15) 0.47151(10) 0.0168(5) Uani 1 1 d . . . . .
H116 H 0.7308 0.4780 0.4596 0.020 Uiso 1 1 calc R U . . .
C117 C 0.65311(19) 0.53703(16) 0.53333(10) 0.0206(5) Uani 1 1 d . . . . .
H11A H 0.6104 0.5947 0.5461 0.025 Uiso 1 1 calc R U . . .
H11B H 0.6198 0.5010 0.5469 0.025 Uiso 1 1 calc R U . . .
C118 C 0.7340(2) 0.5076(2) 0.55656(12) 0.0317(7) Uani 1 1 d . . . . .
H11C H 0.7743 0.4491 0.5462 0.047 Uiso 1 1 calc R U . . .
H11D H 0.7115 0.5128 0.5960 0.047 Uiso 1 1 calc R U . . .
H11E H 0.7684 0.5420 0.5424 0.047 Uiso 1 1 calc R U . . .
C119 C 0.72242(17) 0.59736(14) 0.44466(9) 0.0149(5) Uani 1 1 d . . . . .
C120 C 0.69892(17) 0.67171(15) 0.47014(10) 0.0164(5) Uani 1 1 d . . . . .
H120 H 0.6641 0.6802 0.5071 0.020 Uiso 1 1 calc R U . . .
C121 C 0.72474(17) 0.73379(14) 0.44328(9) 0.0154(5) Uani 1 1 d . . . . .
C122 C 0.77940(17) 0.72024(15) 0.38935(10) 0.0162(5) Uani 1 1 d . . . . .
C123 C 0.80791(17) 0.64317(15) 0.36517(10) 0.0166(5) Uani 1 1 d . . . . .
H123 H 0.8497 0.6314 0.3299 0.020 Uiso 1 1 calc R U . . .
C124 C 0.77712(16) 0.58311(14) 0.39106(9) 0.0153(5) Uani 1 1 d . . . . .
C125 C 0.68748(18) 0.81969(15) 0.46858(10) 0.0172(5) Uani 1 1 d . . . . .
H125 H 0.7372 0.8399 0.4555 0.021 Uiso 1 1 calc R U . . .
C126 C 0.65884(19) 0.82246(16) 0.53032(10) 0.0208(5) Uani 1 1 d . . . . .
H12A H 0.6252 0.8814 0.5427 0.025 Uiso 1 1 calc R U . . .
H12B H 0.6166 0.7947 0.5445 0.025 Uiso 1 1 calc R U . . .
C127 C 0.7403(2) 0.78008(19) 0.55314(11) 0.0320(7) Uani 1 1 d . . . . .
H12C H 0.7713 0.7207 0.5432 0.048 Uiso 1 1 calc R U . . .
H12D H 0.7188 0.7859 0.5926 0.048 Uiso 1 1 calc R U . . .
H12E H 0.7833 0.8062 0.5384 0.048 Uiso 1 1 calc R U . . .
C128 C 0.61194(17) 0.87429(14) 0.44330(9) 0.0155(5) Uani 1 1 d . . . . .
C129 C 0.51931(17) 0.89928(14) 0.47120(10) 0.0167(5) Uani 1 1 d . . . . .
H129 H 0.5029 0.8853 0.5082 0.020 Uiso 1 1 calc R U . . .
C130 C 0.45008(17) 0.94389(14) 0.44689(10) 0.0168(5) Uani 1 1 d . . . . .
C131 C 0.47386(17) 0.96664(14) 0.39221(10) 0.0162(5) Uani 1 1 d . . . . .
C132 C 0.56641(17) 0.94442(14) 0.36500(10) 0.0167(5) Uani 1 1 d . . . . .
H132 H 0.5825 0.9624 0.3289 0.020 Uiso 1 1 calc R U . . .
C133 C 0.63634(17) 0.89671(14) 0.38875(9) 0.0154(5) Uani 1 1 d . . . . .
C134 C 0.35042(17) 0.96261(15) 0.47589(10) 0.0181(5) Uani 1 1 d . . . . .
H134 H 0.3126 1.0193 0.4645 0.022 Uiso 1 1 calc R U . . .
C135 C 0.32430(18) 0.96332(16) 0.53733(10) 0.0226(6) Uani 1 1 d . . . . .
H13A H 0.3468 0.9992 0.5494 0.027 Uiso 1 1 calc R U . . .
H13B H 0.3544 0.9060 0.5501 0.027 Uiso 1 1 calc R U . . .
C136 C 0.2202(2) 0.9958(2) 0.56233(12) 0.0331(7) Uani 1 1 d . . . . .
H13C H 0.1905 1.0534 0.5510 0.050 Uiso 1 1 calc R U . . .
H13D H 0.2060 0.9941 0.6018 0.050 Uiso 1 1 calc R U . . .
H13E H 0.1977 0.9606 0.5502 0.050 Uiso 1 1 calc R U . . .
C137 C 0.40344(17) 1.01027(15) 0.36304(10) 0.0173(5) Uani 1 1 d . . . . .
C138 C 0.33082(17) 0.98768(15) 0.36742(10) 0.0183(5) Uani 1 1 d . . . . .
C139 C 0.26965(18) 1.03020(15) 0.33711(11) 0.0212(5) Uani 1 1 d . . . . .
H139 H 0.2206 1.0152 0.3404 0.025 Uiso 1 1 calc R U . . .
C140 C 0.27851(18) 1.09382(16) 0.30229(11) 0.0228(6) Uani 1 1 d . . . . .
C141 C 0.35213(18) 1.11394(15) 0.29653(10) 0.0205(5) Uani 1 1 d . . . . .
C142 C 0.41257(17) 1.07365(15) 0.32661(10) 0.0189(5) Uani 1 1 d . . . . .
H142 H 0.4616 1.0889 0.3227 0.023 Uiso 1 1 calc R U . . .
C143 C 0.32969(17) 0.70883(15) 0.36705(9) 0.0164(5) Uani 1 1 d . . . . .
C144 C 0.39682(16) 0.62595(15) 0.36515(9) 0.0155(5) Uani 1 1 d . . . . .
C145 C 0.39829(17) 0.56763(15) 0.33284(10) 0.0170(5) Uani 1 1 d . . . . .
H145 H 0.4430 0.5117 0.3313 0.020 Uiso 1 1 calc R U . . .
C146 C 0.33689(17) 0.58880(15) 0.30325(9) 0.0169(5) Uani 1 1 d . . . . .
C147 C 0.27250(17) 0.67146(15) 0.30347(10) 0.0186(5) Uani 1 1 d . . . . .
C148 C 0.26966(17) 0.72961(15) 0.33540(10) 0.0188(5) Uani 1 1 d . . . . .
H148 H 0.2255 0.7856 0.3359 0.023 Uiso 1 1 calc R U . . .
C149 C 0.72795(17) 0.48459(14) 0.35930(9) 0.0161(5) Uani 1 1 d . . . . .
C150 C 0.79683(17) 0.50905(14) 0.35948(9) 0.0160(5) Uani 1 1 d . . . . .
C151 C 0.88547(17) 0.46791(15) 0.32472(10) 0.0183(5) Uani 1 1 d . . . . .
H151 H 0.9323 0.4841 0.3248 0.022 Uiso 1 1 calc R U . . .
C152 C 0.90616(17) 0.40449(15) 0.29037(10) 0.0188(5) Uani 1 1 d . . . . .
C153 C 0.83832(18) 0.38008(15) 0.29016(10) 0.0188(5) Uani 1 1 d . . . . .
C154 C 0.75032(17) 0.42029(15) 0.32420(10) 0.0180(5) Uani 1 1 d . . . . .
H154 H 0.7040 0.4037 0.3236 0.022 Uiso 1 1 calc R U . . .
C155 C 0.80111(17) 0.78688(15) 0.35620(9) 0.0159(5) Uani 1 1 d . . . . .
C156 C 0.73376(17) 0.86914(14) 0.35586(9) 0.0150(5) Uani 1 1 d . . . . .
C157 C 0.75898(17) 0.92661(15) 0.32039(9) 0.0162(5) Uani 1 1 d . . . . .
H157 H 0.7145 0.9823 0.3202 0.019 Uiso 1 1 calc R U . . .
C158 C 0.84636(17) 0.90469(15) 0.28583(10) 0.0166(5) Uani 1 1 d . . . . .
C159 C 0.91225(17) 0.82289(15) 0.28499(10) 0.0180(5) Uani 1 1 d . . . . .
C160 C 0.88905(17) 0.76565(15) 0.32019(10) 0.0179(5) Uani 1 1 d . . . . .
H160 H 0.9342 0.7102 0.3199 0.021 Uiso 1 1 calc R U . . .
N1 N 0.6129(2) 0.7551(2) 0.25065(13) 0.0152(7) Uani 0.75 1 d D U P D 1
C201 C 0.5393(3) 0.8428(2) 0.25225(17) 0.0425(10) Uani 0.75 1 d D U P D 1
H20A H 0.5617 0.8753 0.2222 0.051 Uiso 0.75 1 calc R U P D 1
H20B H 0.5256 0.8705 0.2866 0.051 Uiso 0.75 1 calc R U P D 1
C202 C 0.4491(3) 0.8411(4) 0.2471(2) 0.0575(13) Uani 0.75 1 d D U P D 1
H20C H 0.4323 0.8020 0.2733 0.086 Uiso 0.75 1 calc R U P D 1
H20D H 0.4598 0.8233 0.2105 0.086 Uiso 0.75 1 calc R U P D 1
H20E H 0.3991 0.8971 0.2543 0.086 Uiso 0.75 1 calc R U P D 1
C203 C 0.6984(3) 0.7659(3) 0.24841(16) 0.0397(9) Uani 0.75 1 d D U P D 1
H20F H 0.7088 0.8040 0.2185 0.048 Uiso 0.75 1 calc R U P D 1
H20G H 0.6882 0.7926 0.2825 0.048 Uiso 0.75 1 calc R U P D 1
C204 C 0.7821(3) 0.6864(4) 0.24037(18) 0.0571(13) Uani 0.75 1 d D U P D 1
H20H H 0.8023 0.6671 0.2029 0.086 Uiso 0.75 1 calc R U P D 1
H20I H 0.7682 0.6442 0.2648 0.086 Uiso 0.75 1 calc R U P D 1
H20J H 0.8308 0.6952 0.2481 0.086 Uiso 0.75 1 calc R U P D 1
C205 C 0.6274(3) 0.7075(2) 0.20208(13) 0.0238(7) Uani 0.75 1 d D U P D 1
H20K H 0.5696 0.7028 0.2052 0.029 Uiso 0.75 1 calc R U P D 1
H20L H 0.6748 0.6502 0.2031 0.029 Uiso 0.75 1 calc R U P D 1
C206 C 0.6562(7) 0.7443(6) 0.1475(2) 0.0155(15) Uani 0.75 1 d D U P D 1
H20M H 0.7163 0.7443 0.1422 0.023 Uiso 0.75 1 calc R U P D 1
H20N H 0.6109 0.8017 0.1461 0.023 Uiso 0.75 1 calc R U P D 1
H20O H 0.6598 0.7107 0.1190 0.023 Uiso 0.75 1 calc R U P D 1
C207 C 0.5859(3) 0.7083(2) 0.30066(13) 0.0221(7) Uani 0.75 1 d D U P D 1
H20P H 0.5293 0.7038 0.3008 0.026 Uiso 0.75 1 calc R U P D 1
H20Q H 0.6348 0.6509 0.2977 0.026 Uiso 0.75 1 calc R U P D 1
C208 C 0.5694(8) 0.7445(7) 0.35444(17) 0.0193(12) Uani 0.75 1 d D U P D 1
H20R H 0.5186 0.8001 0.3593 0.029 Uiso 0.75 1 calc R U P D 1
H20S H 0.6250 0.7487 0.3554 0.029 Uiso 0.75 1 calc R U P D 1
H20T H 0.5539 0.7081 0.3835 0.029 Uiso 0.75 1 calc R U P D 1
N2 N 0.6107(7) 0.7448(7) 0.2462(4) 0.032(3) Uani 0.25 1 d D U P E 2
C211 C 0.5101(8) 0.7788(9) 0.2483(6) 0.064(3) Uani 0.25 1 d D U P E 2
H21A H 0.4772 0.7550 0.2794 0.076 Uiso 0.25 1 calc R U P E 2
H21B H 0.5042 0.7636 0.2148 0.076 Uiso 0.25 1 calc R U P E 2
C212 C 0.4675(11) 0.8779(8) 0.2546(6) 0.0575(13) Uani 0.25 1 d D U P E 2
H21C H 0.5172 0.8963 0.2466 0.086 Uiso 0.25 1 calc R U P E 2
H21D H 0.4286 0.8943 0.2917 0.086 Uiso 0.25 1 calc R U P E 2
H21E H 0.4306 0.9040 0.2294 0.086 Uiso 0.25 1 calc R U P E 2
C213 C 0.6421(10) 0.6511(6) 0.2461(6) 0.063(4) Uani 0.25 1 d D U P E 2
H21F H 0.5981 0.6362 0.2757 0.075 Uiso 0.25 1 calc R U P E 2
H21G H 0.6411 0.6339 0.2116 0.075 Uiso 0.25 1 calc R U P E 2
C214 C 0.7356(11) 0.6035(11) 0.2525(7) 0.084(5) Uani 0.25 1 d D U P E 2
H21H H 0.7309 0.5853 0.2900 0.126 Uiso 0.25 1 calc R U P E 2
H21I H 0.7689 0.6393 0.2434 0.126 Uiso 0.25 1 calc R U P E 2
H21J H 0.7687 0.5546 0.2284 0.126 Uiso 0.25 1 calc R U P E 2
C215 C 0.6623(9) 0.7739(8) 0.1960(4) 0.042(3) Uani 0.25 1 d D U P E 2
H21K H 0.7271 0.7519 0.1959 0.051 Uiso 0.25 1 calc R U P E 2
H21L H 0.6372 0.8356 0.1976 0.051 Uiso 0.25 1 calc R U P E 2
C216 C 0.660(3) 0.749(2) 0.1429(5) 0.033(8) Uani 0.25 1 d D U P E 2
H21M H 0.5961 0.7708 0.1420 0.050 Uiso 0.25 1 calc R U P E 2
H21N H 0.6877 0.6879 0.1396 0.050 Uiso 0.25 1 calc R U P E 2
H21O H 0.6942 0.7720 0.1128 0.050 Uiso 0.25 1 calc R U P E 2
C217 C 0.6179(10) 0.7757(8) 0.2950(4) 0.042(3) Uani 0.25 1 d D U P E 2
H21P H 0.5956 0.8371 0.2928 0.051 Uiso 0.25 1 calc R U P E 2
H21Q H 0.6836 0.7527 0.2933 0.051 Uiso 0.25 1 calc R U P E 2
C218 C 0.567(3) 0.755(3) 0.3496(5) 0.0193(12) Uani 0.25 1 d D U P E 2
H21R H 0.5019 0.7741 0.3515 0.029 Uiso 0.25 1 calc R U P E 2
H21S H 0.5717 0.7825 0.3781 0.029 Uiso 0.25 1 calc R U P E 2
H21T H 0.5933 0.6942 0.3547 0.029 Uiso 0.25 1 calc R U P E 2
C221 C 0.3531(3) 0.5892(3) 0.09708(16) 0.0566(11) Uani 1 1 d D . . . .
C222 C 0.4407(3) 0.5368(3) 0.06811(15) 0.0598(12) Uani 1 1 d D . . . .
H222 H 0.4731 0.5576 0.0374 0.072 Uiso 1 1 calc R U . . .
C223 C 0.4817(3) 0.4551(3) 0.08298(16) 0.0645(13) Uani 1 1 d D . . . .
H223 H 0.5421 0.4204 0.0627 0.077 Uiso 1 1 calc R U . . .
C224 C 0.4354(3) 0.4228(3) 0.12746(17) 0.0646(12) Uani 1 1 d D . . . .
H224 H 0.4631 0.3662 0.1375 0.078 Uiso 1 1 calc R U . . .
C225 C 0.3483(3) 0.4749(3) 0.15668(16) 0.0635(12) Uani 1 1 d D . . . .
H225 H 0.3157 0.4541 0.1872 0.076 Uiso 1 1 calc R U . . .
C226 C 0.3081(3) 0.5572(3) 0.14197(15) 0.0593(12) Uani 1 1 d D . . . .
H226 H 0.2486 0.5924 0.1630 0.071 Uiso 1 1 calc R U . . .
C227 C 0.3086(4) 0.6773(4) 0.0782(2) 0.0834(16) Uani 1 1 d . . . . .
H22A H 0.2460 0.7048 0.1019 0.125 Uiso 1 1 calc R U . . .
H22B H 0.3068 0.6760 0.0411 0.125 Uiso 1 1 calc R U . . .
H22C H 0.3442 0.7082 0.0795 0.125 Uiso 1 1 calc R U . . .
C241 C 0.1170(2) 1.56261(19) 0.33896(11) 0.0325(7) Uani 1 1 d D . . . .
H27 H 0.1510 1.5301 0.3645 0.049 Uiso 1 1 calc R U . . .
H28 H 0.0589 1.5570 0.3477 0.049 Uiso 1 1 calc R U . . .
H30 H 0.1044 1.6215 0.3416 0.049 Uiso 1 1 calc R U . . .
C242 C 0.0566(3) 0.9124(3) 0.14258(14) 0.0549(10) Uani 1 1 d D . . . .
H24D H 0.0516 0.8588 0.1483 0.082 Uiso 1 1 calc R U . . .
H24E H 0.1208 0.9028 0.1252 0.082 Uiso 1 1 calc R U . . .
H24F H 0.0188 0.9474 0.1194 0.082 Uiso 1 1 calc R U . . .
C243 C 0.1589(5) 1.3398(3) 0.33839(18) 0.095(2) Uani 1 1 d D . . . .
H19 H 0.1565 1.3665 0.3699 0.143 Uiso 1 1 calc R U . . .
H21 H 0.1962 1.2796 0.3389 0.143 Uiso 1 1 calc R U . . .
H22 H 0.0966 1.3496 0.3393 0.143 Uiso 1 1 calc R U . . .
C244 C 0.0221(3) 1.2011(4) 0.3717(2) 0.0891(17) Uani 1 1 d D . . . .
H24 H 0.0717 1.1967 0.3856 0.134 Uiso 1 1 calc R U . . .
H26 H -0.0239 1.1888 0.4006 0.134 Uiso 1 1 calc R U . . .
H9 H -0.0065 1.2578 0.3586 0.134 Uiso 1 1 calc R U . . .
C245 C -0.0933(2) 1.1563(2) 0.15536(14) 0.0375(7) Uani 1 1 d D . . . .
H24G H -0.1378 1.1314 0.1659 0.056 Uiso 1 1 calc R U . . .
H24H H -0.0611 1.1462 0.1168 0.056 Uiso 1 1 calc R U . . .
H24I H -0.1254 1.2165 0.1626 0.056 Uiso 1 1 calc R U . . .
C246 C 0.2694(3) 1.3029(3) 0.15220(14) 0.0530(10) Uani 1 1 d D . . . .
H24J H 0.2357 1.2967 0.1296 0.079 Uiso 1 1 calc R U . . .
H24K H 0.3354 1.2709 0.1362 0.079 Uiso 1 1 calc R U . . .
H24L H 0.2562 1.3619 0.1546 0.079 Uiso 1 1 calc R U . . .
C252 C 0.5379(7) 1.2535(6) 0.3319(6) 0.0591(13) Uani 0.37 1 d D . P A 2
H252 H 0.5711 1.2479 0.2925 0.071 Uiso 0.37 1 calc R U P A 2
C251 C 0.5278(5) 1.2577(6) 0.3375(4) 0.0591(13) Uani 0.63 1 d D . P C 1
H25A H 0.5177 1.2994 0.3630 0.089 Uiso 0.63 1 calc R U P C 1
H25B H 0.5216 1.2090 0.3575 0.089 Uiso 0.63 1 calc R U P C 1
H25C H 0.4822 1.2818 0.3174 0.089 Uiso 0.63 1 calc R U P C 1
O247 O -0.0741(3) 1.1298(4) 0.29758(16) 0.1200(17) Uani 1 1 d D U . B 1
H008 H 1.060(5) 0.442(3) 0.231(3) 0.144 Uiso 1 1 d D U . . .
H006 H 0.7685(19) 1.057(3) 0.232(3) 0.144 Uiso 1 1 d D U . . .
H102 H 0.289(2) 0.539(4) 0.270(3) 0.144 Uiso 1 1 d D U . . .
H007 H 1.110(4) 0.594(3) 0.234(3) 0.144 Uiso 1 1 d D U . . .
H002 H 0.4653(17) 0.433(4) 0.250(3) 0.144 Uiso 1 1 d D U . . .
H106 H 0.9201(18) 0.953(4) 0.234(2) 0.144 Uiso 1 1 d D U . . .
H105 H 1.021(4) 0.7528(9) 0.245(3) 0.144 Uiso 1 1 d D U . . .
H101 H 0.186(4) 0.7406(11) 0.268(3) 0.144 Uiso 1 1 d D U . . .
H104 H 1.004(5) 0.323(2) 0.243(2) 0.144 Uiso 1 1 d D U . . .
H103 H 0.816(3) 0.310(4) 0.254(3) 0.144 Uiso 1 1 d D U . . .
H001 H 0.661(3) 0.308(4) 0.254(3) 0.144 Uiso 1 1 d D U . . .
H005 H 0.4830(14) 1.178(4) 0.238(3) 0.144 Uiso 1 1 d D U . . .
H107 H 0.319(3) 1.200(4) 0.249(3) 0.144 Uiso 1 1 d D U . . .
H004 H 0.146(5) 1.066(2) 0.220(3) 0.144 Uiso 1 1 d D U . . .
H108 H 0.1665(19) 1.142(4) 0.288(3) 0.144 Uiso 1 1 d D U . . .
H003 H 0.107(2) 0.882(4) 0.240(3) 0.144 Uiso 1 1 d D U . . .
H247 H -0.053(5) 1.129(5) 0.2612(5) 0.144 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C252 1.766(10) . ?
Cl2 C252 1.778(9) . ?
Cl3 C252 1.768(10) . ?
O1 C41 1.376(3) . ?
O1 H001 0.835(10) . ?
O2 C40 1.367(3) . ?
O2 H002 0.839(10) . ?
O3 C47 1.381(3) . ?
O3 H003 0.839(10) . ?
O4 C46 1.372(3) . ?
O4 H004 0.838(10) . ?
O5 C53 1.372(3) . ?
O5 H005 0.842(10) . ?
O6 C52 1.370(3) . ?
O6 H006 0.841(10) . ?
O7 C59 1.367(3) . ?
O7 H007 0.838(10) . ?
O8 C58 1.371(3) . ?
O8 H008 0.838(10) . ?
O101 C147 1.372(3) . ?
O101 H101 0.838(10) . ?
O102 C146 1.373(3) . ?
O102 H102 0.838(10) . ?
O103 C153 1.374(3) . ?
O103 H103 0.841(10) . ?
O104 C152 1.379(3) . ?
O104 H104 0.840(10) . ?
O105 C159 1.368(3) . ?
O105 H105 0.838(10) . ?
O106 C158 1.374(3) . ?
O106 H106 0.839(10) . ?
O107 C141 1.376(3) . ?
O107 H107 0.839(10) . ?
O108 C140 1.357(3) . ?
O108 H108 0.836(10) . ?
O241 C241 1.439(3) . ?
O241 H241 0.8400 . ?
O242 C242 1.401(4) . ?
O242 H242 0.8400 . ?
O243 C243 1.370(5) . ?
O243 H243 0.8400 . ?
O244 C244 1.399(5) . ?
O244 H244 0.8400 . ?
O245 C245 1.425(4) . ?
O245 H245 0.8400 . ?
O246 C246 1.426(4) . ?
O246 H246 0.8400 . ?
C247 O247 1.407(5) . ?
C247 H24A 0.9800 . ?
C247 H24B 0.9800 . ?
C247 H24C 0.9800 . ?
O251 C251 1.420(7) . ?
O251 H251 0.8400 . ?
C1 C2 1.392(3) . ?
C1 C6 1.404(3) . ?
C1 C7 1.520(3) . ?
C2 C3 1.389(3) . ?
C2 H10 0.9500 . ?
C3 C4 1.410(3) . ?
C3 C34 1.518(3) . ?
C4 C5 1.393(3) . ?
C4 C56 1.484(3) . ?
C5 C6 1.394(3) . ?
C5 H12 0.9500 . ?
C6 C37 1.491(3) . ?
C7 C10 1.518(3) . ?
C7 C8 1.530(3) . ?
C7 H13 1.0000 . ?
C8 C9 1.519(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.392(3) . ?
C10 C15 1.400(3) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(3) . ?
C12 C16 1.524(3) . ?
C13 C14 1.395(3) . ?
C13 C43 1.485(3) . ?
C14 C15 1.401(3) . ?
C14 H14 0.9500 . ?
C15 C38 1.488(3) . ?
C16 C19 1.516(3) . ?
C16 C17 1.531(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.517(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.395(3) . ?
C19 C24 1.404(3) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(3) . ?
C21 C25 1.517(3) . ?
C22 C23 1.395(3) . ?
C22 C49 1.492(3) . ?
C23 C24 1.397(3) . ?
C23 H23 0.9500 . ?
C24 C44 1.483(3) . ?
C25 C28 1.521(3) . ?
C25 C26 1.530(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.522(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.395(3) . ?
C28 C33 1.403(3) . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.405(3) . ?
C30 C34 1.527(3) . ?
C31 C32 1.398(3) . ?
C31 C55 1.489(3) . ?
C32 C33 1.401(3) . ?
C32 H32 0.9500 . ?
C33 C50 1.490(3) . ?
C34 C35 1.529(3) . ?
C34 H34 1.0000 . ?
C35 C36 1.517(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.398(3) . ?
C37 C38 1.409(3) . ?
C38 C39 1.402(3) . ?
C39 C40 1.384(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(4) . ?
C41 C42 1.382(3) . ?
C42 H42 0.9500 . ?
C43 C48 1.399(3) . ?
C43 C44 1.414(3) . ?
C44 C45 1.405(3) . ?
C45 C46 1.372(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.402(4) . ?
C47 C48 1.374(4) . ?
C48 H48 0.9500 . ?
C49 C54 1.407(3) . ?
C49 C50 1.414(3) . ?
C50 C51 1.399(3) . ?
C51 C52 1.381(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.395(4) . ?
C53 C54 1.376(4) . ?
C54 H54 0.9500 . ?
C55 C60 1.404(3) . ?
C55 C56 1.407(3) . ?
C56 C57 1.406(3) . ?
C57 C58 1.380(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.401(3) . ?
C59 C60 1.381(3) . ?
C60 H60 0.9500 . ?
C101 C102 1.388(3) . ?
C101 C106 1.403(3) . ?
C101 C107 1.520(3) . ?
C102 C103 1.393(3) . ?
C102 H15 0.9500 . ?
C103 C104 1.400(4) . ?
C103 C134 1.520(3) . ?
C104 C105 1.391(3) . ?
C104 C138 1.491(3) . ?
C105 C106 1.396(3) . ?
C105 H17 0.9500 . ?
C106 C143 1.484(3) . ?
C107 C110 1.521(3) . ?
C107 C108 1.530(3) . ?
C107 H18 1.0000 . ?
C108 C109 1.524(4) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C109 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C110 C111 1.388(4) . ?
C110 C115 1.404(3) . ?
C111 C112 1.391(3) . ?
C111 H111 0.9500 . ?
C112 C113 1.408(3) . ?
C112 C116 1.519(3) . ?
C113 C114 1.393(4) . ?
C113 C149 1.497(3) . ?
C114 C115 1.398(3) . ?
C114 H114 0.9500 . ?
C115 C144 1.495(3) . ?
C116 C119 1.523(3) . ?
C116 C117 1.531(3) . ?
C116 H116 1.0000 . ?
C117 C118 1.523(4) . ?
C117 H11A 0.9900 . ?
C117 H11B 0.9900 . ?
C118 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C119 C120 1.394(3) . ?
C119 C124 1.397(3) . ?
C120 C121 1.388(3) . ?
C120 H120 0.9500 . ?
C121 C122 1.404(3) . ?
C121 C125 1.524(3) . ?
C122 C123 1.400(3) . ?
C122 C155 1.484(3) . ?
C123 C124 1.393(3) . ?
C123 H123 0.9500 . ?
C124 C150 1.496(3) . ?
C125 C128 1.515(4) . ?
C125 C126 1.530(3) . ?
C125 H125 1.0000 . ?
C126 C127 1.520(4) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
C127 H12C 0.9800 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C128 C129 1.394(3) . ?
C128 C133 1.409(3) . ?
C129 C130 1.389(4) . ?
C129 H129 0.9500 . ?
C130 C131 1.413(3) . ?
C130 C134 1.516(3) . ?
C131 C132 1.395(3) . ?
C131 C137 1.486(4) . ?
C132 C133 1.397(4) . ?
C132 H132 0.9500 . ?
C133 C156 1.487(3) . ?
C134 C135 1.523(3) . ?
C134 H134 1.0000 . ?
C135 C136 1.533(4) . ?
C135 H13A 0.9900 . ?
C135 H13B 0.9900 . ?
C136 H13C 0.9800 . ?
C136 H13D 0.9800 . ?
C136 H13E 0.9800 . ?
C137 C142 1.408(3) . ?
C137 C138 1.413(4) . ?
C138 C139 1.394(4) . ?
C139 C140 1.388(4) . ?
C139 H139 0.9500 . ?
C140 C141 1.394(4) . ?
C141 C142 1.376(4) . ?
C142 H142 0.9500 . ?
C143 C148 1.400(4) . ?
C143 C144 1.414(3) . ?
C144 C145 1.400(3) . ?
C145 C146 1.376(4) . ?
C145 H145 0.9500 . ?
C146 C147 1.400(4) . ?
C147 C148 1.380(4) . ?
C148 H148 0.9500 . ?
C149 C154 1.398(3) . ?
C149 C150 1.405(4) . ?
C150 C151 1.404(3) . ?
C151 C152 1.381(4) . ?
C151 H151 0.9500 . ?
C152 C153 1.388(4) . ?
C153 C154 1.388(4) . ?
C154 H154 0.9500 . ?
C155 C160 1.402(3) . ?
C155 C156 1.414(3) . ?
C156 C157 1.404(3) . ?
C157 C158 1.380(3) . ?
C157 H157 0.9500 . ?
C158 C159 1.396(4) . ?
C159 C160 1.384(3) . ?
C160 H160 0.9500 . ?
N1 C205 1.507(5) . ?
N1 C207 1.511(5) . ?
N1 C201 1.512(5) . ?
N1 C203 1.517(5) . ?
C201 C202 1.581(7) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 C204 1.484(7) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C205 C206 1.516(9) . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C206 H20O 0.9800 . ?
C207 C208 1.510(8) . ?
C207 H20P 0.9900 . ?
C207 H20Q 0.9900 . ?
C208 H20R 0.9800 . ?
C208 H20S 0.9800 . ?
C208 H20T 0.9800 . ?
N2 C215 1.500(9) . ?
N2 C217 1.502(9) . ?
N2 C213 1.514(10) . ?
N2 C211 1.520(9) . ?
C211 C212 1.596(11) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C213 C214 1.485(11) . ?
C213 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C214 H21J 0.9800 . ?
C215 C216 1.521(13) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 H21M 0.9800 . ?
C216 H21N 0.9800 . ?
C216 H21O 0.9800 . ?
C217 C218 1.513(12) . ?
C217 H21P 0.9900 . ?
C217 H21Q 0.9900 . ?
C218 H21R 0.9800 . ?
C218 H21S 0.9800 . ?
C218 H21T 0.9800 . ?
C221 C222 1.385(5) . ?
C221 C226 1.386(5) . ?
C221 C227 1.509(7) . ?
C222 C223 1.377(6) . ?
C222 H222 0.9500 . ?
C223 C224 1.393(5) . ?
C223 H223 0.9500 . ?
C224 C225 1.379(5) . ?
C224 H224 0.9500 . ?
C225 C226 1.382(6) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C227 H22A 0.9800 . ?
C227 H22B 0.9800 . ?
C227 H22C 0.9800 . ?
C241 H27 0.9800 . ?
C241 H28 0.9800 . ?
C241 H30 0.9800 . ?
C242 H24D 0.9800 . ?
C242 H24E 0.9800 . ?
C242 H24F 0.9800 . ?
C243 H19 0.9800 . ?
C243 H21 0.9800 . ?
C243 H22 0.9800 . ?
C244 H24 0.9800 . ?
C244 H26 0.9800 . ?
C244 H9 0.9800 . ?
C245 H24G 0.9800 . ?
C245 H24H 0.9800 . ?
C245 H24I 0.9800 . ?
C246 H24J 0.9800 . ?
C246 H24K 0.9800 . ?
C246 H24L 0.9800 . ?
C252 H252 1.0000 . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
O247 H247 0.902(10) . ?

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
C41 O1 H001 108(5) . . ?
C40 O2 H002 108(5) . . ?
C47 O3 H003 119(5) . . ?
C46 O4 H004 110(5) . . ?
C53 O5 H005 111(5) . . ?
C52 O6 H006 110(5) . . ?
C59 O7 H007 112(5) . . ?
C58 O8 H008 112(5) . . ?
C147 O101 H101 114(5) . . ?
C146 O102 H102 110(5) . . ?
C153 O103 H103 112(5) . . ?
C152 O104 H104 112(5) . . ?
C159 O105 H105 105(5) . . ?
C158 O106 H106 119(5) . . ?
C141 O107 H107 111(5) . . ?
C140 O108 H108 113(5) . . ?
C241 O241 H241 109.5 . . ?
C242 O242 H242 109.5 . . ?
C243 O243 H243 109.5 . . ?
C244 O244 H244 109.5 . . ?
C245 O245 H245 109.5 . . ?
C246 O246 H246 109.5 . . ?
O247 C247 H24A 109.5 . . ?
O247 C247 H24B 109.5 . . ?
H24A C247 H24B 109.5 . . ?
O247 C247 H24C 109.5 . . ?
H24A C247 H24C 109.5 . . ?
H24B C247 H24C 109.5 . . ?
C251 O251 H251 109.5 . . ?
C2 C1 C6 118.8(2) . . ?
C2 C1 C7 122.1(2) . . ?
C6 C1 C7 118.8(2) . . ?
C3 C2 C1 122.5(2) . . ?
C3 C2 H10 118.7 . . ?
C1 C2 H10 118.7 . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 C34 121.6(2) . . ?
C4 C3 C34 119.4(2) . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 C56 119.7(2) . . ?
C3 C4 C56 121.8(2) . . ?
C4 C5 C6 122.4(2) . . ?
C4 C5 H12 118.8 . . ?
C6 C5 H12 118.8 . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 C37 119.8(2) . . ?
C1 C6 C37 121.3(2) . . ?
C10 C7 C1 103.33(18) . . ?
C10 C7 C8 115.1(2) . . ?
C1 C7 C8 115.7(2) . . ?
C10 C7 H13 107.4 . . ?
C1 C7 H13 107.4 . . ?
C8 C7 H13 107.4 . . ?
C9 C8 C7 112.1(2) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.3(2) . . ?
C11 C10 C7 121.4(2) . . ?
C15 C10 C7 119.0(2) . . ?
C12 C11 C10 122.2(2) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 119.0(2) . . ?
C11 C12 C16 122.1(2) . . ?
C13 C12 C16 118.7(2) . . ?
C14 C13 C12 118.9(2) . . ?
C14 C13 C43 119.3(2) . . ?
C12 C13 C43 121.8(2) . . ?
C13 C14 C15 122.0(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C14 118.5(2) . . ?
C10 C15 C38 121.5(2) . . ?
C14 C15 C38 120.0(2) . . ?
C19 C16 C12 103.77(19) . . ?
C19 C16 C17 115.2(2) . . ?
C12 C16 C17 114.84(19) . . ?
C19 C16 H16 107.5 . . ?
C12 C16 H16 107.5 . . ?
C17 C16 H16 107.5 . . ?
C18 C17 C16 112.4(2) . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.9(2) . . ?
C20 C19 C16 122.4(2) . . ?
C24 C19 C16 118.4(2) . . ?
C21 C20 C19 122.0(2) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 C25 122.0(2) . . ?
C22 C21 C25 118.4(2) . . ?
C23 C22 C21 118.2(2) . . ?
C23 C22 C49 120.1(2) . . ?
C21 C22 C49 121.6(2) . . ?
C22 C23 C24 122.3(2) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C19 118.9(2) . . ?
C23 C24 C44 119.7(2) . . ?
C19 C24 C44 121.2(2) . . ?
C21 C25 C28 103.94(18) . . ?
C21 C25 C26 115.1(2) . . ?
C28 C25 C26 115.44(19) . . ?
C21 C25 H25 107.3 . . ?
C28 C25 H25 107.3 . . ?
C26 C25 H25 107.3 . . ?
C27 C26 C25 111.7(2) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 119.5(2) . . ?
C29 C28 C25 121.4(2) . . ?
C33 C28 C25 118.9(2) . . ?
C30 C29 C28 122.1(2) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 118.9(2) . . ?
C29 C30 C34 121.5(2) . . ?
C31 C30 C34 119.3(2) . . ?
C32 C31 C30 118.8(2) . . ?
C32 C31 C55 118.9(2) . . ?
C30 C31 C55 122.1(2) . . ?
C31 C32 C33 122.3(2) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C28 118.2(2) . . ?
C32 C33 C50 119.8(2) . . ?
C28 C33 C50 121.9(2) . . ?
C3 C34 C30 104.05(18) . . ?
C3 C34 C35 114.6(2) . . ?
C30 C34 C35 115.43(19) . . ?
C3 C34 H34 107.5 . . ?
C30 C34 H34 107.5 . . ?
C35 C34 H34 107.5 . . ?
C36 C35 C34 113.2(2) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 118.6(2) . . ?
C42 C37 C6 119.1(2) . . ?
C38 C37 C6 122.2(2) . . ?
C39 C38 C37 118.9(2) . . ?
C39 C38 C15 118.5(2) . . ?
C37 C38 C15 122.6(2) . . ?
C40 C39 C38 121.6(2) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
O2 C40 C39 123.5(2) . . ?
O2 C40 C41 117.2(2) . . ?
C39 C40 C41 119.3(2) . . ?
O1 C41 C42 119.3(2) . . ?
O1 C41 C40 120.8(2) . . ?
C42 C41 C40 119.8(2) . . ?
C41 C42 C37 121.7(2) . . ?
C41 C42 H42 119.1 . . ?
C37 C42 H42 119.1 . . ?
C48 C43 C44 118.7(2) . . ?
C48 C43 C13 118.4(2) . . ?
C44 C43 C13 122.7(2) . . ?
C45 C44 C43 118.2(2) . . ?
C45 C44 C24 120.1(2) . . ?
C43 C44 C24 121.4(2) . . ?
C46 C45 C44 122.2(2) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
O4 C46 C45 123.1(2) . . ?
O4 C46 C47 117.5(2) . . ?
C45 C46 C47 119.3(2) . . ?
C48 C47 O3 118.9(2) . . ?
C48 C47 C46 119.5(2) . . ?
O3 C47 C46 121.6(2) . . ?
C47 C48 C43 122.0(2) . . ?
C47 C48 H48 119.0 . . ?
C43 C48 H48 119.0 . . ?
C54 C49 C50 118.4(2) . . ?
C54 C49 C22 118.2(2) . . ?
C50 C49 C22 123.3(2) . . ?
C51 C50 C49 118.5(2) . . ?
C51 C50 C33 118.6(2) . . ?
C49 C50 C33 122.9(2) . . ?
C52 C51 C50 122.3(2) . . ?
C52 C51 H51 118.8 . . ?
C50 C51 H51 118.8 . . ?
O6 C52 C51 123.2(2) . . ?
O6 C52 C53 117.7(2) . . ?
C51 C52 C53 119.1(2) . . ?
O5 C53 C54 123.3(2) . . ?
O5 C53 C52 117.0(2) . . ?
C54 C53 C52 119.7(2) . . ?
C53 C54 C49 122.0(2) . . ?
C53 C54 H54 119.0 . . ?
C49 C54 H54 119.0 . . ?
C60 C55 C56 118.9(2) . . ?
C60 C55 C31 118.7(2) . . ?
C56 C55 C31 122.1(2) . . ?
C57 C56 C55 118.4(2) . . ?
C57 C56 C4 118.5(2) . . ?
C55 C56 C4 122.7(2) . . ?
C58 C57 C56 122.0(2) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
O8 C58 C57 123.8(2) . . ?
O8 C58 C59 116.7(2) . . ?
C57 C58 C59 119.6(2) . . ?
O7 C59 C60 118.8(2) . . ?
O7 C59 C58 122.1(2) . . ?
C60 C59 C58 119.1(2) . . ?
C59 C60 C55 122.0(2) . . ?
C59 C60 H60 119.0 . . ?
C55 C60 H60 119.0 . . ?
C102 C101 C106 119.0(2) . . ?
C102 C101 C107 121.9(2) . . ?
C106 C101 C107 118.8(2) . . ?
C101 C102 C103 122.1(2) . . ?
C101 C102 H15 118.9 . . ?
C103 C102 H15 118.9 . . ?
C102 C103 C104 119.1(2) . . ?
C102 C103 C134 122.2(2) . . ?
C104 C103 C134 118.4(2) . . ?
C105 C104 C103 118.7(2) . . ?
C105 C104 C138 119.5(2) . . ?
C103 C104 C138 121.5(2) . . ?
C104 C105 C106 122.1(2) . . ?
C104 C105 H17 118.9 . . ?
C106 C105 H17 118.9 . . ?
C105 C106 C101 118.6(2) . . ?
C105 C106 C143 119.8(2) . . ?
C101 C106 C143 121.5(2) . . ?
C101 C107 C110 104.49(18) . . ?
C101 C107 C108 115.3(2) . . ?
C110 C107 C108 115.2(2) . . ?
C101 C107 H18 107.1 . . ?
C110 C107 H18 107.1 . . ?
C108 C107 H18 107.1 . . ?
C109 C108 C107 111.7(2) . . ?
C109 C108 H10A 109.3 . . ?
C107 C108 H10A 109.3 . . ?
C109 C108 H10B 109.3 . . ?
C107 C108 H10B 109.3 . . ?
H10A C108 H10B 107.9 . . ?
C108 C109 H10C 109.5 . . ?
C108 C109 H10D 109.5 . . ?
H10C C109 H10D 109.5 . . ?
C108 C109 H10E 109.5 . . ?
H10C C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
C111 C110 C115 119.3(2) . . ?
C111 C110 C107 122.2(2) . . ?
C115 C110 C107 118.4(2) . . ?
C110 C111 C112 122.3(2) . . ?
C110 C111 H111 118.8 . . ?
C112 C111 H111 118.8 . . ?
C111 C112 C113 118.8(2) . . ?
C111 C112 C116 121.7(2) . . ?
C113 C112 C116 119.2(2) . . ?
C114 C113 C112 118.6(2) . . ?
C114 C113 C149 119.8(2) . . ?
C112 C113 C149 121.5(2) . . ?
C113 C114 C115 122.5(2) . . ?
C113 C114 H114 118.8 . . ?
C115 C114 H114 118.8 . . ?
C114 C115 C110 118.3(2) . . ?
C114 C115 C144 120.3(2) . . ?
C110 C115 C144 121.4(2) . . ?
C112 C116 C119 103.74(19) . . ?
C112 C116 C117 115.2(2) . . ?
C119 C116 C117 115.0(2) . . ?
C112 C116 H116 107.5 . . ?
C119 C116 H116 107.5 . . ?
C117 C116 H116 107.5 . . ?
C118 C117 C116 112.7(2) . . ?
C118 C117 H11A 109.1 . . ?
C116 C117 H11A 109.1 . . ?
C118 C117 H11B 109.1 . . ?
C116 C117 H11B 109.1 . . ?
H11A C117 H11B 107.8 . . ?
C117 C118 H11C 109.5 . . ?
C117 C118 H11D 109.5 . . ?
H11C C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
H11C C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C120 C119 C124 119.1(2) . . ?
C120 C119 C116 121.9(2) . . ?
C124 C119 C116 118.7(2) . . ?
C121 C120 C119 122.1(2) . . ?
C121 C120 H120 119.0 . . ?
C119 C120 H120 119.0 . . ?
C120 C121 C122 119.2(2) . . ?
C120 C121 C125 121.8(2) . . ?
C122 C121 C125 118.6(2) . . ?
C123 C122 C121 118.3(2) . . ?
C123 C122 C155 119.2(2) . . ?
C121 C122 C155 122.2(2) . . ?
C124 C123 C122 122.2(2) . . ?
C124 C123 H123 118.9 . . ?
C122 C123 H123 118.9 . . ?
C123 C124 C119 118.8(2) . . ?
C123 C124 C150 119.2(2) . . ?
C119 C124 C150 121.9(2) . . ?
C128 C125 C121 104.29(19) . . ?
C128 C125 C126 114.8(2) . . ?
C121 C125 C126 115.5(2) . . ?
C128 C125 H125 107.3 . . ?
C121 C125 H125 107.3 . . ?
C126 C125 H125 107.3 . . ?
C127 C126 C125 112.5(2) . . ?
C127 C126 H12A 109.1 . . ?
C125 C126 H12A 109.1 . . ?
C127 C126 H12B 109.1 . . ?
C125 C126 H12B 109.1 . . ?
H12A C126 H12B 107.8 . . ?
C126 C127 H12C 109.5 . . ?
C126 C127 H12D 109.5 . . ?
H12C C127 H12D 109.5 . . ?
C126 C127 H12E 109.5 . . ?
H12C C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C129 C128 C133 118.9(2) . . ?
C129 C128 C125 122.3(2) . . ?
C133 C128 C125 118.7(2) . . ?
C130 C129 C128 122.4(2) . . ?
C130 C129 H129 118.8 . . ?
C128 C129 H129 118.8 . . ?
C129 C130 C131 119.1(2) . . ?
C129 C130 C134 121.8(2) . . ?
C131 C130 C134 118.9(2) . . ?
C132 C131 C130 118.4(2) . . ?
C132 C131 C137 119.9(2) . . ?
C130 C131 C137 121.7(2) . . ?
C131 C132 C133 122.6(2) . . ?
C131 C132 H132 118.7 . . ?
C133 C132 H132 118.7 . . ?
C132 C133 C128 118.5(2) . . ?
C132 C133 C156 119.6(2) . . ?
C128 C133 C156 121.8(2) . . ?
C130 C134 C103 103.46(18) . . ?
C130 C134 C135 116.0(2) . . ?
C103 C134 C135 115.0(2) . . ?
C130 C134 H134 107.3 . . ?
C103 C134 H134 107.3 . . ?
C135 C134 H134 107.3 . . ?
C134 C135 C136 111.6(2) . . ?
C134 C135 H13A 109.3 . . ?
C136 C135 H13A 109.3 . . ?
C134 C135 H13B 109.3 . . ?
C136 C135 H13B 109.3 . . ?
H13A C135 H13B 108.0 . . ?
C135 C136 H13C 109.5 . . ?
C135 C136 H13D 109.5 . . ?
H13C C136 H13D 109.5 . . ?
C135 C136 H13E 109.5 . . ?
H13C C136 H13E 109.5 . . ?
H13D C136 H13E 109.5 . . ?
C142 C137 C138 118.1(2) . . ?
C142 C137 C131 118.6(2) . . ?
C138 C137 C131 123.1(2) . . ?
C139 C138 C137 119.2(2) . . ?
C139 C138 C104 118.8(2) . . ?
C137 C138 C104 121.6(2) . . ?
C140 C139 C138 121.8(2) . . ?
C140 C139 H139 119.1 . . ?
C138 C139 H139 119.1 . . ?
O108 C140 C139 124.1(2) . . ?
O108 C140 C141 117.1(2) . . ?
C139 C140 C141 118.8(2) . . ?
C142 C141 O107 119.6(2) . . ?
C142 C141 C140 120.3(2) . . ?
O107 C141 C140 120.1(2) . . ?
C141 C142 C137 121.6(2) . . ?
C141 C142 H142 119.2 . . ?
C137 C142 H142 119.2 . . ?
C148 C143 C144 118.8(2) . . ?
C148 C143 C106 118.5(2) . . ?
C144 C143 C106 122.6(2) . . ?
C145 C144 C143 118.3(2) . . ?
C145 C144 C115 118.5(2) . . ?
C143 C144 C115 123.2(2) . . ?
C146 C145 C144 122.0(2) . . ?
C146 C145 H145 119.0 . . ?
C144 C145 H145 119.0 . . ?
O102 C146 C145 118.7(2) . . ?
O102 C146 C147 121.5(2) . . ?
C145 C146 C147 119.9(2) . . ?
O101 C147 C148 123.7(2) . . ?
O101 C147 C146 117.5(2) . . ?
C148 C147 C146 118.8(2) . . ?
C147 C148 C143 122.2(2) . . ?
C147 C148 H148 118.9 . . ?
C143 C148 H148 118.9 . . ?
C154 C149 C150 118.6(2) . . ?
C154 C149 C113 118.4(2) . . ?
C150 C149 C113 122.8(2) . . ?
C151 C150 C149 119.0(2) . . ?
C151 C150 C124 118.4(2) . . ?
C149 C150 C124 122.3(2) . . ?
C152 C151 C150 121.6(2) . . ?
C152 C151 H151 119.2 . . ?
C150 C151 H151 119.2 . . ?
O104 C152 C151 118.5(2) . . ?
O104 C152 C153 121.9(2) . . ?
C151 C152 C153 119.6(2) . . ?
O103 C153 C152 117.6(2) . . ?
O103 C153 C154 122.9(2) . . ?
C152 C153 C154 119.5(2) . . ?
C153 C154 C149 121.8(2) . . ?
C153 C154 H154 119.1 . . ?
C149 C154 H154 119.1 . . ?
C160 C155 C156 118.7(2) . . ?
C160 C155 C122 118.8(2) . . ?
C156 C155 C122 122.2(2) . . ?
C157 C156 C155 118.3(2) . . ?
C157 C156 C133 118.2(2) . . ?
C155 C156 C133 123.4(2) . . ?
C158 C157 C156 122.0(2) . . ?
C158 C157 H157 119.0 . . ?
C156 C157 H157 119.0 . . ?
O106 C158 C157 118.6(2) . . ?
O106 C158 C159 121.6(2) . . ?
C157 C158 C159 119.8(2) . . ?
O105 C159 C160 123.8(2) . . ?
O105 C159 C158 117.2(2) . . ?
C160 C159 C158 119.0(2) . . ?
C159 C160 C155 122.1(2) . . ?
C159 C160 H160 118.9 . . ?
C155 C160 H160 118.9 . . ?
C205 N1 C207 108.1(3) . . ?
C205 N1 C201 111.0(3) . . ?
C207 N1 C201 110.4(3) . . ?
C205 N1 C203 111.4(3) . . ?
C207 N1 C203 110.9(3) . . ?
C201 N1 C203 105.1(4) . . ?
N1 C201 C202 110.5(4) . . ?
N1 C201 H20A 109.5 . . ?
C202 C201 H20A 109.5 . . ?
N1 C201 H20B 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 108.1 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C204 C203 N1 113.5(4) . . ?
C204 C203 H20F 108.9 . . ?
N1 C203 H20F 108.9 . . ?
C204 C203 H20G 108.9 . . ?
N1 C203 H20G 108.9 . . ?
H20F C203 H20G 107.7 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
N1 C205 C206 116.1(4) . . ?
N1 C205 H20K 108.3 . . ?
C206 C205 H20K 108.3 . . ?
N1 C205 H20L 108.3 . . ?
C206 C205 H20L 108.3 . . ?
H20K C205 H20L 107.4 . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
C205 C206 H20O 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
C208 C207 N1 117.2(4) . . ?
C208 C207 H20P 108.0 . . ?
N1 C207 H20P 108.0 . . ?
C208 C207 H20Q 108.0 . . ?
N1 C207 H20Q 108.0 . . ?
H20P C207 H20Q 107.2 . . ?
C207 C208 H20R 109.5 . . ?
C207 C208 H20S 109.5 . . ?
H20R C208 H20S 109.5 . . ?
C207 C208 H20T 109.5 . . ?
H20R C208 H20T 109.5 . . ?
H20S C208 H20T 109.5 . . ?
C215 N2 C217 109.7(9) . . ?
C215 N2 C213 111.8(8) . . ?
C217 N2 C213 112.4(8) . . ?
C215 N2 C211 110.0(9) . . ?
C217 N2 C211 108.9(8) . . ?
C213 N2 C211 103.9(10) . . ?
N2 C211 C212 107.9(9) . . ?
N2 C211 H21A 110.1 . . ?
C212 C211 H21A 110.1 . . ?
N2 C211 H21B 110.1 . . ?
C212 C211 H21B 110.1 . . ?
H21A C211 H21B 108.4 . . ?
C211 C212 H21C 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21C C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C214 C213 N2 113.9(11) . . ?
C214 C213 H21F 108.8 . . ?
N2 C213 H21F 108.8 . . ?
C214 C213 H21G 108.8 . . ?
N2 C213 H21G 108.8 . . ?
H21F C213 H21G 107.7 . . ?
C213 C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C213 C214 H21J 109.5 . . ?
H21H C214 H21J 109.5 . . ?
H21I C214 H21J 109.5 . . ?
N2 C215 C216 116.0(13) . . ?
N2 C215 H21K 108.3 . . ?
C216 C215 H21K 108.3 . . ?
N2 C215 H21L 108.3 . . ?
C216 C215 H21L 108.3 . . ?
H21K C215 H21L 107.4 . . ?
C215 C216 H21M 109.5 . . ?
C215 C216 H21N 109.5 . . ?
H21M C216 H21N 109.5 . . ?
C215 C216 H21O 109.5 . . ?
H21M C216 H21O 109.5 . . ?
H21N C216 H21O 109.5 . . ?
N2 C217 C218 117.0(13) . . ?
N2 C217 H21P 108.1 . . ?
C218 C217 H21P 108.1 . . ?
N2 C217 H21Q 108.1 . . ?
C218 C217 H21Q 108.1 . . ?
H21P C217 H21Q 107.3 . . ?
C217 C218 H21R 109.5 . . ?
C217 C218 H21S 109.5 . . ?
H21R C218 H21S 109.5 . . ?
C217 C218 H21T 109.5 . . ?
H21R C218 H21T 109.5 . . ?
H21S C218 H21T 109.5 . . ?
C222 C221 C226 118.0(4) . . ?
C222 C221 C227 119.8(4) . . ?
C226 C221 C227 122.2(4) . . ?
C223 C222 C221 121.2(4) . . ?
C223 C222 H222 119.4 . . ?
C221 C222 H222 119.4 . . ?
C222 C223 C224 120.6(4) . . ?
C222 C223 H223 119.7 . . ?
C224 C223 H223 119.7 . . ?
C225 C224 C223 118.5(5) . . ?
C225 C224 H224 120.7 . . ?
C223 C224 H224 120.7 . . ?
C224 C225 C226 120.6(4) . . ?
C224 C225 H225 119.7 . . ?
C226 C225 H225 119.7 . . ?
C225 C226 C221 121.2(4) . . ?
C225 C226 H226 119.4 . . ?
C221 C226 H226 119.4 . . ?
C221 C227 H22A 109.5 . . ?
C221 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
C221 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
O241 C241 H27 109.5 . . ?
O241 C241 H28 109.5 . . ?
H27 C241 H28 109.5 . . ?
O241 C241 H30 109.5 . . ?
H27 C241 H30 109.5 . . ?
H28 C241 H30 109.5 . . ?
O242 C242 H24D 109.5 . . ?
O242 C242 H24E 109.5 . . ?
H24D C242 H24E 109.5 . . ?
O242 C242 H24F 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
O243 C243 H19 109.5 . . ?
O243 C243 H21 109.5 . . ?
H19 C243 H21 109.5 . . ?
O243 C243 H22 109.5 . . ?
H19 C243 H22 109.5 . . ?
H21 C243 H22 109.5 . . ?
O244 C244 H24 109.5 . . ?
O244 C244 H26 109.5 . . ?
H24 C244 H26 109.5 . . ?
O244 C244 H9 109.5 . . ?
H24 C244 H9 109.5 . . ?
H26 C244 H9 109.5 . . ?
O245 C245 H24G 109.5 . . ?
O245 C245 H24H 109.5 . . ?
H24G C245 H24H 109.5 . . ?
O245 C245 H24I 109.5 . . ?
H24G C245 H24I 109.5 . . ?
H24H C245 H24I 109.5 . . ?
O246 C246 H24J 109.5 . . ?
O246 C246 H24K 109.5 . . ?
H24J C246 H24K 109.5 . . ?
O246 C246 H24L 109.5 . . ?
H24J C246 H24L 109.5 . . ?
H24K C246 H24L 109.5 . . ?
Cl1 C252 Cl3 109.7(7) . . ?
Cl1 C252 Cl2 108.9(6) . . ?
Cl3 C252 Cl2 109.1(6) . . ?
Cl1 C252 H252 109.7 . . ?
Cl3 C252 H252 109.7 . . ?
Cl2 C252 H252 109.7 . . ?
O251 C251 H25A 109.5 . . ?
O251 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
O251 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C247 O247 H247 115(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
C6 C1 C2 C3 -1.4(3) . . . . ?
C7 C1 C2 C3 171.8(2) . . . . ?
C1 C2 C3 C4 2.7(3) . . . . ?
C1 C2 C3 C34 -172.9(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C34 C3 C4 C5 175.4(2) . . . . ?
C2 C3 C4 C56 -177.5(2) . . . . ?
C34 C3 C4 C56 -1.9(3) . . . . ?
C3 C4 C5 C6 -3.6(3) . . . . ?
C56 C4 C5 C6 173.8(2) . . . . ?
C4 C5 C6 C1 4.9(3) . . . . ?
C4 C5 C6 C37 -171.9(2) . . . . ?
C2 C1 C6 C5 -2.4(3) . . . . ?
C7 C1 C6 C5 -175.8(2) . . . . ?
C2 C1 C6 C37 174.4(2) . . . . ?
C7 C1 C6 C37 1.0(3) . . . . ?
C2 C1 C7 C10 -99.9(2) . . . . ?
C6 C1 C7 C10 73.3(2) . . . . ?
C2 C1 C7 C8 26.8(3) . . . . ?
C6 C1 C7 C8 -160.0(2) . . . . ?
C10 C7 C8 C9 -173.9(2) . . . . ?
C1 C7 C8 C9 65.6(3) . . . . ?
C1 C7 C10 C11 101.2(2) . . . . ?
C8 C7 C10 C11 -25.9(3) . . . . ?
C1 C7 C10 C15 -73.1(3) . . . . ?
C8 C7 C10 C15 159.8(2) . . . . ?
C15 C10 C11 C12 0.3(4) . . . . ?
C7 C10 C11 C12 -173.9(2) . . . . ?
C10 C11 C12 C13 -1.3(4) . . . . ?
C10 C11 C12 C16 173.3(2) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C16 C12 C13 C14 -175.2(2) . . . . ?
C11 C12 C13 C43 178.1(2) . . . . ?
C16 C12 C13 C43 3.3(4) . . . . ?
C12 C13 C14 C15 3.2(4) . . . . ?
C43 C13 C14 C15 -175.4(2) . . . . ?
C11 C10 C15 C14 2.3(3) . . . . ?
C7 C10 C15 C14 176.7(2) . . . . ?
C11 C10 C15 C38 -175.4(2) . . . . ?
C7 C10 C15 C38 -1.0(3) . . . . ?
C13 C14 C15 C10 -4.1(4) . . . . ?
C13 C14 C15 C38 173.7(2) . . . . ?
C11 C12 C16 C19 -103.3(3) . . . . ?
C13 C12 C16 C19 71.3(3) . . . . ?
C11 C12 C16 C17 23.4(3) . . . . ?
C13 C12 C16 C17 -162.0(2) . . . . ?
C19 C16 C17 C18 -172.3(2) . . . . ?
C12 C16 C17 C18 67.2(3) . . . . ?
C12 C16 C19 C20 100.5(2) . . . . ?
C17 C16 C19 C20 -25.9(3) . . . . ?
C12 C16 C19 C24 -73.7(3) . . . . ?
C17 C16 C19 C24 159.9(2) . . . . ?
C24 C19 C20 C21 3.7(3) . . . . ?
C16 C19 C20 C21 -170.5(2) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C19 C20 C21 C25 174.5(2) . . . . ?
C20 C21 C22 C23 -3.8(3) . . . . ?
C25 C21 C22 C23 -179.7(2) . . . . ?
C20 C21 C22 C49 173.9(2) . . . . ?
C25 C21 C22 C49 -2.0(3) . . . . ?
C21 C22 C23 C24 6.6(3) . . . . ?
C49 C22 C23 C24 -171.2(2) . . . . ?
C22 C23 C24 C19 -4.2(3) . . . . ?
C22 C23 C24 C44 170.7(2) . . . . ?
C20 C19 C24 C23 -1.0(3) . . . . ?
C16 C19 C24 C23 173.4(2) . . . . ?
C20 C19 C24 C44 -175.8(2) . . . . ?
C16 C19 C24 C44 -1.4(3) . . . . ?
C20 C21 C25 C28 -101.2(2) . . . . ?
C22 C21 C25 C28 74.6(2) . . . . ?
C20 C21 C25 C26 26.0(3) . . . . ?
C22 C21 C25 C26 -158.1(2) . . . . ?
C21 C25 C26 C27 169.5(2) . . . . ?
C28 C25 C26 C27 -69.3(3) . . . . ?
C21 C25 C28 C29 100.4(2) . . . . ?
C26 C25 C28 C29 -26.7(3) . . . . ?
C21 C25 C28 C33 -73.8(3) . . . . ?
C26 C25 C28 C33 159.1(2) . . . . ?
C33 C28 C29 C30 1.4(3) . . . . ?
C25 C28 C29 C30 -172.8(2) . . . . ?
C28 C29 C30 C31 -3.3(3) . . . . ?
C28 C29 C30 C34 170.5(2) . . . . ?
C29 C30 C31 C32 1.0(3) . . . . ?
C34 C30 C31 C32 -172.9(2) . . . . ?
C29 C30 C31 C55 176.0(2) . . . . ?
C34 C30 C31 C55 2.1(3) . . . . ?
C30 C31 C32 C33 3.3(3) . . . . ?
C55 C31 C32 C33 -171.9(2) . . . . ?
C31 C32 C33 C28 -5.2(3) . . . . ?
C31 C32 C33 C50 171.4(2) . . . . ?
C29 C28 C33 C32 2.8(3) . . . . ?
C25 C28 C33 C32 177.1(2) . . . . ?
C29 C28 C33 C50 -173.7(2) . . . . ?
C25 C28 C33 C50 0.6(3) . . . . ?
C2 C3 C34 C30 104.3(2) . . . . ?
C4 C3 C34 C30 -71.2(3) . . . . ?
C2 C3 C34 C35 -22.6(3) . . . . ?
C4 C3 C34 C35 161.9(2) . . . . ?
C29 C30 C34 C3 -102.6(2) . . . . ?
C31 C30 C34 C3 71.2(3) . . . . ?
C29 C30 C34 C35 23.8(3) . . . . ?
C31 C30 C34 C35 -162.4(2) . . . . ?
C3 C34 C35 C36 -171.6(2) . . . . ?
C30 C34 C35 C36 67.6(3) . . . . ?
C5 C6 C37 C42 -45.7(3) . . . . ?
C1 C6 C37 C42 137.6(2) . . . . ?
C5 C6 C37 C38 130.0(2) . . . . ?
C1 C6 C37 C38 -46.8(3) . . . . ?
C42 C37 C38 C39 0.0(3) . . . . ?
C6 C37 C38 C39 -175.7(2) . . . . ?
C42 C37 C38 C15 177.0(2) . . . . ?
C6 C37 C38 C15 1.3(4) . . . . ?
C10 C15 C38 C39 -137.9(2) . . . . ?
C14 C15 C38 C39 44.4(3) . . . . ?
C10 C15 C38 C37 45.2(3) . . . . ?
C14 C15 C38 C37 -132.5(3) . . . . ?
C37 C38 C39 C40 -1.3(4) . . . . ?
C15 C38 C39 C40 -178.4(2) . . . . ?
C38 C39 C40 O2 -177.4(2) . . . . ?
C38 C39 C40 C41 1.4(4) . . . . ?
O2 C40 C41 O1 -0.9(3) . . . . ?
C39 C40 C41 O1 -179.8(2) . . . . ?
O2 C40 C41 C42 178.7(2) . . . . ?
C39 C40 C41 C42 -0.2(4) . . . . ?
O1 C41 C42 C37 178.4(2) . . . . ?
C40 C41 C42 C37 -1.2(4) . . . . ?
C38 C37 C42 C41 1.2(4) . . . . ?
C6 C37 C42 C41 177.0(2) . . . . ?
C14 C13 C43 C48 -42.2(3) . . . . ?
C12 C13 C43 C48 139.3(3) . . . . ?
C14 C13 C43 C44 133.9(3) . . . . ?
C12 C13 C43 C44 -44.6(4) . . . . ?
C48 C43 C44 C45 -2.3(4) . . . . ?
C13 C43 C44 C45 -178.4(2) . . . . ?
C48 C43 C44 C24 171.5(2) . . . . ?
C13 C43 C44 C24 -4.6(4) . . . . ?
C23 C24 C44 C45 48.5(3) . . . . ?
C19 C24 C44 C45 -136.8(2) . . . . ?
C23 C24 C44 C43 -125.2(3) . . . . ?
C19 C24 C44 C43 49.5(3) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C24 C44 C45 C46 -173.6(2) . . . . ?
C44 C45 C46 O4 -176.7(2) . . . . ?
C44 C45 C46 C47 2.2(4) . . . . ?
O4 C46 C47 C48 176.3(2) . . . . ?
C45 C46 C47 C48 -2.7(4) . . . . ?
O4 C46 C47 O3 -3.3(4) . . . . ?
C45 C46 C47 O3 177.8(2) . . . . ?
O3 C47 C48 C43 -179.8(2) . . . . ?
C46 C47 C48 C43 0.6(4) . . . . ?
C44 C43 C48 C47 1.9(4) . . . . ?
C13 C43 C48 C47 178.1(2) . . . . ?
C23 C22 C49 C54 -41.5(3) . . . . ?
C21 C22 C49 C54 140.8(2) . . . . ?
C23 C22 C49 C50 134.0(2) . . . . ?
C21 C22 C49 C50 -43.7(3) . . . . ?
C54 C49 C50 C51 0.3(3) . . . . ?
C22 C49 C50 C51 -175.3(2) . . . . ?
C54 C49 C50 C33 176.6(2) . . . . ?
C22 C49 C50 C33 1.1(3) . . . . ?
C32 C33 C50 C51 42.9(3) . . . . ?
C28 C33 C50 C51 -140.6(2) . . . . ?
C32 C33 C50 C49 -133.4(2) . . . . ?
C28 C33 C50 C49 43.0(3) . . . . ?
C49 C50 C51 C52 -0.5(3) . . . . ?
C33 C50 C51 C52 -177.0(2) . . . . ?
C50 C51 C52 O6 -178.5(2) . . . . ?
C50 C51 C52 C53 0.1(4) . . . . ?
O6 C52 C53 O5 0.6(3) . . . . ?
C51 C52 C53 O5 -178.1(2) . . . . ?
O6 C52 C53 C54 179.2(2) . . . . ?
C51 C52 C53 C54 0.5(3) . . . . ?
O5 C53 C54 C49 177.7(2) . . . . ?
C52 C53 C54 C49 -0.8(4) . . . . ?
C50 C49 C54 C53 0.4(3) . . . . ?
C22 C49 C54 C53 176.1(2) . . . . ?
C32 C31 C55 C60 -43.9(3) . . . . ?
C30 C31 C55 C60 141.1(2) . . . . ?
C32 C31 C55 C56 128.9(2) . . . . ?
C30 C31 C55 C56 -46.1(3) . . . . ?
C60 C55 C56 C57 -0.2(3) . . . . ?
C31 C55 C56 C57 -173.0(2) . . . . ?
C60 C55 C56 C4 172.6(2) . . . . ?
C31 C55 C56 C4 -0.2(3) . . . . ?
C5 C4 C56 C57 41.8(3) . . . . ?
C3 C4 C56 C57 -140.9(2) . . . . ?
C5 C4 C56 C55 -131.1(2) . . . . ?
C3 C4 C56 C55 46.2(3) . . . . ?
C55 C56 C57 C58 1.6(3) . . . . ?
C4 C56 C57 C58 -171.6(2) . . . . ?
C56 C57 C58 O8 179.4(2) . . . . ?
C56 C57 C58 C59 -1.4(4) . . . . ?
O8 C58 C59 O7 -1.1(3) . . . . ?
C57 C58 C59 O7 179.7(2) . . . . ?
O8 C58 C59 C60 179.1(2) . . . . ?
C57 C58 C59 C60 -0.2(3) . . . . ?
O7 C59 C60 C55 -178.3(2) . . . . ?
C58 C59 C60 C55 1.6(4) . . . . ?
C56 C55 C60 C59 -1.4(3) . . . . ?
C31 C55 C60 C59 171.7(2) . . . . ?
C106 C101 C102 C103 -1.6(4) . . . . ?
C107 C101 C102 C103 172.4(2) . . . . ?
C101 C102 C103 C104 2.4(4) . . . . ?
C101 C102 C103 C134 -170.8(2) . . . . ?
C102 C103 C104 C105 1.2(3) . . . . ?
C134 C103 C104 C105 174.6(2) . . . . ?
C102 C103 C104 C138 -173.4(2) . . . . ?
C134 C103 C104 C138 0.0(3) . . . . ?
C103 C104 C105 C106 -5.7(4) . . . . ?
C138 C104 C105 C106 169.0(2) . . . . ?
C104 C105 C106 C101 6.5(4) . . . . ?
C104 C105 C106 C143 -170.3(2) . . . . ?
C102 C101 C106 C105 -2.8(3) . . . . ?
C107 C101 C106 C105 -177.0(2) . . . . ?
C102 C101 C106 C143 174.0(2) . . . . ?
C107 C101 C106 C143 -0.2(3) . . . . ?
C102 C101 C107 C110 -100.0(3) . . . . ?
C106 C101 C107 C110 74.0(3) . . . . ?
C102 C101 C107 C108 27.4(3) . . . . ?
C106 C101 C107 C108 -158.6(2) . . . . ?
C101 C107 C108 C109 68.2(3) . . . . ?
C110 C107 C108 C109 -170.0(2) . . . . ?
C101 C107 C110 C111 103.4(2) . . . . ?
C108 C107 C110 C111 -24.1(3) . . . . ?
C101 C107 C110 C115 -72.5(3) . . . . ?
C108 C107 C110 C115 160.1(2) . . . . ?
C115 C110 C111 C112 2.0(3) . . . . ?
C107 C110 C111 C112 -173.8(2) . . . . ?
C110 C111 C112 C113 -2.1(3) . . . . ?
C110 C111 C112 C116 172.8(2) . . . . ?
C111 C112 C113 C114 -1.1(3) . . . . ?
C116 C112 C113 C114 -176.1(2) . . . . ?
C111 C112 C113 C149 176.5(2) . . . . ?
C116 C112 C113 C149 1.5(3) . . . . ?
C112 C113 C114 C115 4.3(3) . . . . ?
C149 C113 C114 C115 -173.3(2) . . . . ?
C113 C114 C115 C110 -4.3(3) . . . . ?
C113 C114 C115 C144 174.1(2) . . . . ?
C111 C110 C115 C114 1.1(3) . . . . ?
C107 C110 C115 C114 177.1(2) . . . . ?
C111 C110 C115 C144 -177.3(2) . . . . ?
C107 C110 C115 C144 -1.3(3) . . . . ?
C111 C112 C116 C119 -102.8(2) . . . . ?
C113 C112 C116 C119 72.0(3) . . . . ?
C111 C112 C116 C117 23.8(3) . . . . ?
C113 C112 C116 C117 -161.4(2) . . . . ?
C112 C116 C117 C118 172.2(2) . . . . ?
C119 C116 C117 C118 -67.2(3) . . . . ?
C112 C116 C119 C120 100.0(3) . . . . ?
C117 C116 C119 C120 -26.8(3) . . . . ?
C112 C116 C119 C124 -73.7(3) . . . . ?
C117 C116 C119 C124 159.5(2) . . . . ?
C124 C119 C120 C121 2.9(4) . . . . ?
C116 C119 C120 C121 -170.8(2) . . . . ?
C119 C120 C121 C122 -2.6(4) . . . . ?
C119 C120 C121 C125 170.9(2) . . . . ?
C120 C121 C122 C123 -1.7(4) . . . . ?
C125 C121 C122 C123 -175.5(2) . . . . ?
C120 C121 C122 C155 173.1(2) . . . . ?
C125 C121 C122 C155 -0.7(4) . . . . ?
C121 C122 C123 C124 6.0(4) . . . . ?
C155 C122 C123 C124 -169.0(2) . . . . ?
C122 C123 C124 C119 -5.8(4) . . . . ?
C122 C123 C124 C150 169.2(2) . . . . ?
C120 C119 C124 C123 1.3(4) . . . . ?
C116 C119 C124 C123 175.1(2) . . . . ?
C120 C119 C124 C150 -173.5(2) . . . . ?
C116 C119 C124 C150 0.4(4) . . . . ?
C120 C121 C125 C128 -99.7(3) . . . . ?
C122 C121 C125 C128 73.8(3) . . . . ?
C120 C121 C125 C126 27.2(3) . . . . ?
C122 C121 C125 C126 -159.2(2) . . . . ?
C128 C125 C126 C127 -169.2(2) . . . . ?
C121 C125 C126 C127 69.3(3) . . . . ?
C121 C125 C128 C129 104.1(2) . . . . ?
C126 C125 C128 C129 -23.2(3) . . . . ?
C121 C125 C128 C133 -72.3(3) . . . . ?
C126 C125 C128 C133 160.3(2) . . . . ?
C133 C128 C129 C130 1.5(3) . . . . ?
C125 C128 C129 C130 -174.9(2) . . . . ?
C128 C129 C130 C131 -1.5(3) . . . . ?
C128 C129 C130 C134 173.3(2) . . . . ?
C129 C130 C131 C132 -1.1(3) . . . . ?
C134 C130 C131 C132 -176.0(2) . . . . ?
C129 C130 C131 C137 176.6(2) . . . . ?
C134 C130 C131 C137 1.6(3) . . . . ?
C130 C131 C132 C133 3.7(3) . . . . ?
C137 C131 C132 C133 -174.0(2) . . . . ?
C131 C132 C133 C128 -3.7(3) . . . . ?
C131 C132 C133 C156 174.7(2) . . . . ?
C129 C128 C133 C132 1.0(3) . . . . ?
C125 C128 C133 C132 177.6(2) . . . . ?
C129 C128 C133 C156 -177.3(2) . . . . ?
C125 C128 C133 C156 -0.8(3) . . . . ?
C129 C130 C134 C103 -102.5(3) . . . . ?
C131 C130 C134 C103 72.3(3) . . . . ?
C129 C130 C134 C135 24.4(3) . . . . ?
C131 C130 C134 C135 -160.8(2) . . . . ?
C102 C103 C134 C130 98.7(3) . . . . ?
C104 C103 C134 C130 -74.6(3) . . . . ?
C102 C103 C134 C135 -28.8(3) . . . . ?
C104 C103 C134 C135 157.9(2) . . . . ?
C130 C134 C135 C136 171.3(2) . . . . ?
C103 C134 C135 C136 -67.8(3) . . . . ?
C132 C131 C137 C142 -41.3(3) . . . . ?
C130 C131 C137 C142 141.1(2) . . . . ?
C132 C131 C137 C138 134.5(2) . . . . ?
C130 C131 C137 C138 -43.1(3) . . . . ?
C142 C137 C138 C139 -1.9(3) . . . . ?
C131 C137 C138 C139 -177.8(2) . . . . ?
C142 C137 C138 C104 171.3(2) . . . . ?
C131 C137 C138 C104 -4.6(4) . . . . ?
C105 C104 C138 C139 46.9(3) . . . . ?
C103 C104 C138 C139 -138.6(2) . . . . ?
C105 C104 C138 C137 -126.3(3) . . . . ?
C103 C104 C138 C137 48.2(3) . . . . ?
C137 C138 C139 C140 0.5(4) . . . . ?
C104 C138 C139 C140 -172.9(2) . . . . ?
C138 C139 C140 O108 -178.6(2) . . . . ?
C138 C139 C140 C141 1.8(4) . . . . ?
O108 C140 C141 C142 177.7(2) . . . . ?
C139 C140 C141 C142 -2.7(4) . . . . ?
O108 C140 C141 O107 -0.6(4) . . . . ?
C139 C140 C141 O107 179.0(2) . . . . ?
O107 C141 C142 C137 179.6(2) . . . . ?
C140 C141 C142 C137 1.3(4) . . . . ?
C138 C137 C142 C141 1.1(4) . . . . ?
C131 C137 C142 C141 177.1(2) . . . . ?
C105 C106 C143 C148 -43.6(3) . . . . ?
C101 C106 C143 C148 139.6(2) . . . . ?
C105 C106 C143 C144 132.2(3) . . . . ?
C101 C106 C143 C144 -44.6(3) . . . . ?
C148 C143 C144 C145 -2.0(3) . . . . ?
C106 C143 C144 C145 -177.8(2) . . . . ?
C148 C143 C144 C115 175.9(2) . . . . ?
C106 C143 C144 C115 0.1(4) . . . . ?
C114 C115 C144 C145 44.8(3) . . . . ?
C110 C115 C144 C145 -136.8(2) . . . . ?
C114 C115 C144 C143 -133.0(2) . . . . ?
C110 C115 C144 C143 45.4(3) . . . . ?
C143 C144 C145 C146 0.1(3) . . . . ?
C115 C144 C145 C146 -177.9(2) . . . . ?
C144 C145 C146 O102 -178.3(2) . . . . ?
C144 C145 C146 C147 2.3(4) . . . . ?
O102 C146 C147 O101 -0.4(3) . . . . ?
C145 C146 C147 O101 179.0(2) . . . . ?
O102 C146 C147 C148 177.9(2) . . . . ?
C145 C146 C147 C148 -2.6(4) . . . . ?
O101 C147 C148 C143 179.0(2) . . . . ?
C146 C147 C148 C143 0.7(4) . . . . ?
C144 C143 C148 C147 1.6(4) . . . . ?
C106 C143 C148 C147 177.5(2) . . . . ?
C114 C113 C149 C154 -41.9(3) . . . . ?
C112 C113 C149 C154 140.6(2) . . . . ?
C114 C113 C149 C150 133.2(2) . . . . ?
C112 C113 C149 C150 -44.3(3) . . . . ?
C154 C149 C150 C151 -0.3(3) . . . . ?
C113 C149 C150 C151 -175.4(2) . . . . ?
C154 C149 C150 C124 173.1(2) . . . . ?
C113 C149 C150 C124 -1.9(4) . . . . ?
C123 C124 C150 C151 44.8(3) . . . . ?
C119 C124 C150 C151 -140.5(2) . . . . ?
C123 C124 C150 C149 -128.7(3) . . . . ?
C119 C124 C150 C149 46.0(3) . . . . ?
C149 C150 C151 C152 0.3(4) . . . . ?
C124 C150 C151 C152 -173.4(2) . . . . ?
C150 C151 C152 O104 179.2(2) . . . . ?
C150 C151 C152 C153 -0.4(4) . . . . ?
O104 C152 C153 O103 0.7(4) . . . . ?
C151 C152 C153 O103 -179.7(2) . . . . ?
O104 C152 C153 C154 -179.0(2) . . . . ?
C151 C152 C153 C154 0.5(4) . . . . ?
O103 C153 C154 C149 179.7(2) . . . . ?
C152 C153 C154 C149 -0.6(4) . . . . ?
C150 C149 C154 C153 0.5(4) . . . . ?
C113 C149 C154 C153 175.8(2) . . . . ?
C123 C122 C155 C160 -43.4(3) . . . . ?
C121 C122 C155 C160 141.8(2) . . . . ?
C123 C122 C155 C156 130.3(3) . . . . ?
C121 C122 C155 C156 -44.5(4) . . . . ?
C160 C155 C156 C157 -1.8(3) . . . . ?
C122 C155 C156 C157 -175.5(2) . . . . ?
C160 C155 C156 C133 174.5(2) . . . . ?
C122 C155 C156 C133 0.8(4) . . . . ?
C132 C133 C156 C157 42.3(3) . . . . ?
C128 C133 C156 C157 -139.4(2) . . . . ?
C132 C133 C156 C155 -134.1(2) . . . . ?
C128 C133 C156 C155 44.3(3) . . . . ?
C155 C156 C157 C158 0.9(4) . . . . ?
C133 C156 C157 C158 -175.6(2) . . . . ?
C156 C157 C158 O106 -179.4(2) . . . . ?
C156 C157 C158 C159 0.9(4) . . . . ?
O106 C158 C159 O105 -0.2(4) . . . . ?
C157 C158 C159 O105 179.5(2) . . . . ?
O106 C158 C159 C160 178.6(2) . . . . ?
C157 C158 C159 C160 -1.8(4) . . . . ?
O105 C159 C160 C155 179.5(2) . . . . ?
C158 C159 C160 C155 0.9(4) . . . . ?
C156 C155 C160 C159 1.0(4) . . . . ?
C122 C155 C160 C159 174.9(2) . . . . ?
C205 N1 C201 C202 52.2(4) . . . . ?
C207 N1 C201 C202 -67.7(4) . . . . ?
C203 N1 C201 C202 172.7(3) . . . . ?
C205 N1 C203 C204 -53.2(4) . . . . ?
C207 N1 C203 C204 67.2(4) . . . . ?
C201 N1 C203 C204 -173.5(3) . . . . ?
C207 N1 C205 C206 -179.3(5) . . . . ?
C201 N1 C205 C206 59.5(6) . . . . ?
C203 N1 C205 C206 -57.3(6) . . . . ?
C205 N1 C207 C208 179.0(6) . . . . ?
C201 N1 C207 C208 -59.4(7) . . . . ?
C203 N1 C207 C208 56.6(7) . . . . ?
C215 N2 C211 C212 -65.7(13) . . . . ?
C217 N2 C211 C212 54.5(13) . . . . ?
C213 N2 C211 C212 174.4(11) . . . . ?
C215 N2 C213 C214 70.3(14) . . . . ?
C217 N2 C213 C214 -53.6(14) . . . . ?
C211 N2 C213 C214 -171.1(12) . . . . ?
C217 N2 C215 C216 -179(2) . . . . ?
C213 N2 C215 C216 56(2) . . . . ?
C211 N2 C215 C216 -59(2) . . . . ?
C215 N2 C217 C218 178(2) . . . . ?
C213 N2 C217 C218 -57(2) . . . . ?
C211 N2 C217 C218 57(2) . . . . ?
C226 C221 C222 C223 0.7(5) . . . . ?
C227 C221 C222 C223 -177.3(4) . . . . ?
C221 C222 C223 C224 0.6(6) . . . . ?
C222 C223 C224 C225 -1.1(6) . . . . ?
C223 C224 C225 C226 0.1(6) . . . . ?
C224 C225 C226 C221 1.3(6) . . . . ?
C222 C221 C226 C225 -1.7(5) . . . . ?
C227 C221 C226 C225 176.3(4) . . . . ?


# start Validation Reply Form
_vrf_PLAT910_2a2a-NEt4Br         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         58 Note  
RESPONSE: These low angle reflections were obscured by the double beam stop 
(dual-source) using a Mo source on a crystal with moderately large unit cell.
;
# end Validation Reply Form








_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform, methanol, toluene'
