#------------------------------------------------------------------------------
#$Date: 2019-11-24 14:09:40 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/47/1554752.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1554752
loop_
_publ_author_name
'Bauer, Daniel'
'Andrae, Beatrice'
'Gaß, Patrick'
'Trenz, Danjano'
'Becker, Sabine'
'Kubik, Stefan'
_publ_section_title
;
 Functionalisable acyclic cucurbiturils
;
_journal_issue                   10
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1555
_journal_paper_doi               10.1039/C9QO00156E
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C64 H72 Cl2 N18 Na2 O19 S2'
_chemical_formula_weight         1578.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-01-14 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.1042(9)
_cell_length_b                   43.808(2)
_cell_length_c                   23.0275(11)
_cell_measurement_reflns_used    9716
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.73
_cell_measurement_theta_min      2.52
_cell_volume                     19272.1(16)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            389997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.067
_diffrn_reflns_theta_min         2.523
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6576
_exptl_crystal_recrystallization_method 'Ether diffusion'
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   2.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1871
_refine_ls_number_reflns         18294
_refine_ls_number_restraints     6516
_refine_ls_restrained_S_all      1.998
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.1112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3068
_refine_ls_wR_factor_ref         0.3181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12707
_reflns_number_total             18294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qo00156e2.cif
_cod_data_source_block           D18188_sq
_cod_original_cell_volume        19272.3(16)
_cod_database_code               1554752
_shelx_shelxl_version_number     2017/1
_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. 
;
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   0.915
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
Na1 Na 0.21095(8) 0.67734(5) 0.79555(8) 0.0646(5) Uani 1 1 d D . . . .
Na2 Na 0.28732(12) 0.60436(6) 0.80319(11) 0.0853(7) Uani 1 1 d . U . . .
Cl1 Cl -0.10887(7) 0.75696(4) 0.38832(6) 0.0639(5) Uani 0.822(3) 1 d D U P A 1
S1 S 0.29753(11) 0.74802(6) 0.83771(9) 0.0648(6) Uani 0.822(3) 1 d D U P A 1
O1 O 0.1495(2) 0.77761(16) 0.6857(2) 0.0561(13) Uani 0.822(3) 1 d D U P A 1
O2 O -0.0074(4) 0.7564(2) 0.4877(3) 0.0480(12) Uani 0.822(3) 1 d D U P A 1
O3 O 0.2707(3) 0.71734(16) 0.8488(3) 0.1017(19) Uani 0.822(3) 1 d D U P A 1
O4 O 0.2823(3) 0.77174(15) 0.8789(2) 0.1006(18) Uani 0.822(3) 1 d D U P A 1
O5 O 0.3713(2) 0.74916(12) 0.8242(2) 0.0763(13) Uani 0.822(3) 1 d D U P A 1
O6 O 0.0357(3) 0.67692(16) 0.4950(5) 0.0458(16) Uani 0.822(3) 1 d D U P A 1
O7 O -0.0515(3) 0.62299(19) 0.5941(4) 0.0510(19) Uani 0.822(3) 1 d D U P A 1
O8 O 0.1810(4) 0.62804(12) 0.7756(3) 0.0579(13) Uani 0.822(3) 1 d D U P A 1
O9 O 0.2220(3) 0.69266(11) 0.69276(17) 0.0416(11) Uani 0.822(3) 1 d D U P A 1
N1 N 0.2105(3) 0.70576(11) 0.5957(2) 0.0376(11) Uani 0.822(3) 1 d D U P A 1
N2 N 0.1456(3) 0.69753(11) 0.5076(3) 0.0382(11) Uani 0.822(3) 1 d D U P A 1
N3 N 0.1246(3) 0.65134(13) 0.5428(3) 0.0449(12) Uani 0.822(3) 1 d D U P A 1
N4 N 0.0674(3) 0.61480(13) 0.6061(3) 0.0466(14) Uani 0.822(3) 1 d D U P A 1
N5 N -0.0055(3) 0.59761(14) 0.6734(3) 0.0470(15) Uani 0.822(3) 1 d D U P A 1
N6 N 0.0873(3) 0.59863(13) 0.7458(2) 0.0502(15) Uani 0.822(3) 1 d D U P A 1
N7 N 0.1588(3) 0.61792(12) 0.6796(2) 0.0457(13) Uani 0.822(3) 1 d D U P A 1
N8 N 0.2111(3) 0.65687(12) 0.6200(2) 0.0414(11) Uani 0.822(3) 1 d D U P A 1
C1 C 0.2093(3) 0.73884(13) 0.6009(3) 0.0424(13) Uani 0.822(3) 1 d D U P A 1
H1A H 0.239991 0.747709 0.570673 0.051 Uiso 0.822(3) 1 calc R U P A 1
H1AB H 0.228615 0.744657 0.639229 0.051 Uiso 0.822(3) 1 calc R U P A 1
C2 C 0.1365(4) 0.75238(16) 0.5948(3) 0.0405(15) Uani 0.822(3) 1 d D U P A 1
C3 C 0.1096(4) 0.77041(19) 0.6371(3) 0.0430(14) Uani 0.822(3) 1 d D U P A 1
C4 C 0.0429(3) 0.78448(18) 0.6330(3) 0.0478(13) Uani 0.822(3) 1 d D U P A 1
C5 C 0.0178(3) 0.80599(17) 0.6747(3) 0.0522(15) Uani 0.822(3) 1 d D U P A 1
H5 H 0.045029 0.810670 0.708056 0.063 Uiso 0.822(3) 1 calc R U P A 1
C6 C -0.0460(3) 0.81992(18) 0.6662(3) 0.0602(17) Uani 0.822(3) 1 d D U P A 1
H6 H -0.062201 0.834397 0.693823 0.072 Uiso 0.822(3) 1 calc R U P A 1
C7 C -0.0868(3) 0.81330(18) 0.6186(3) 0.0559(16) Uani 0.822(3) 1 d D U P A 1
H7 H -0.130977 0.822953 0.614169 0.067 Uiso 0.822(3) 1 calc R U P A 1
C8 C -0.0643(3) 0.79303(19) 0.5778(3) 0.0505(14) Uani 0.822(3) 1 d D U P A 1
H8 H -0.093279 0.788746 0.545233 0.061 Uiso 0.822(3) 1 calc R U P A 1
C9 C 0.0014(3) 0.77818(17) 0.5829(3) 0.0442(14) Uani 0.822(3) 1 d D U P A 1
C10 C 0.0299(3) 0.75956(17) 0.5392(2) 0.0418(17) Uani 0.822(3) 1 d D U P A 1
C11 C 0.0961(3) 0.74677(14) 0.5436(2) 0.0361(15) Uani 0.822(3) 1 d D U P A 1
C12 C 0.1269(4) 0.72892(14) 0.4930(3) 0.0406(14) Uani 0.822(3) 1 d D U P A 1
H12A H 0.092497 0.728634 0.460865 0.049 Uiso 0.822(3) 1 calc R U P A 1
H12B H 0.169248 0.739644 0.478938 0.049 Uiso 0.822(3) 1 calc R U P A 1
C13 C 0.0961(3) 0.67536(15) 0.5134(4) 0.0411(13) Uani 0.822(3) 1 d D U P A 1
C14 C 0.0884(4) 0.62244(15) 0.5477(3) 0.0492(15) Uani 0.822(3) 1 d D U P A 1
H14A H 0.046265 0.623018 0.522764 0.059 Uiso 0.822(3) 1 calc R U P A 1
H14B H 0.119358 0.606089 0.532847 0.059 Uiso 0.822(3) 1 calc R U P A 1
C15 C -0.0019(3) 0.61259(16) 0.6221(3) 0.0457(17) Uani 0.822(3) 1 d D U P A 1
C16 C 0.0620(3) 0.58513(14) 0.6924(3) 0.0495(14) Uani 0.822(3) 1 d D U P A 1
H16 H 0.062385 0.562315 0.693390 0.059 Uiso 0.822(3) 1 calc R U P A 1
C17 C 0.1129(3) 0.59856(14) 0.6458(3) 0.0484(14) Uani 0.822(3) 1 d D U P A 1
H17 H 0.139628 0.582072 0.625481 0.058 Uiso 0.822(3) 1 calc R U P A 1
C18 C 0.0704(5) 0.58621(18) 0.8032(3) 0.057(2) Uani 0.822(3) 1 d D U P A 1
H18A H 0.067609 0.563696 0.800434 0.068 Uiso 0.822(3) 1 calc R U P A 1
H18B H 0.108800 0.591287 0.830407 0.068 Uiso 0.822(3) 1 calc R U P A 1
C19 C 0.1458(3) 0.61589(14) 0.7373(3) 0.0490(15) Uani 0.822(3) 1 d D U P A 1
C20 C 0.2231(3) 0.63124(14) 0.6565(3) 0.0465(15) Uani 0.822(3) 1 d D U P A 1
H20A H 0.253258 0.637548 0.689312 0.056 Uiso 0.822(3) 1 calc R U P A 1
H20B H 0.248565 0.615450 0.634173 0.056 Uiso 0.822(3) 1 calc R U P A 1
C21 C 0.2151(4) 0.68586(13) 0.6415(2) 0.0386(12) Uani 0.822(3) 1 d D U P A 1
C22 C 0.1989(3) 0.65644(13) 0.5573(2) 0.0424(13) Uani 0.822(3) 1 d D U P A 1
C23 C 0.2089(3) 0.69011(13) 0.5397(2) 0.0399(12) Uani 0.822(3) 1 d D U P A 1
C24 C 0.2460(5) 0.63297(18) 0.5270(4) 0.053(2) Uani 0.822(3) 1 d D U P A 1
H24A H 0.238881 0.634182 0.484905 0.080 Uiso 0.822(3) 1 calc R U P A 1
H24B H 0.233966 0.612422 0.540577 0.080 Uiso 0.822(3) 1 calc R U P A 1
H24C H 0.295065 0.637302 0.536109 0.080 Uiso 0.822(3) 1 calc R U P A 1
C25 C 0.2745(4) 0.6975(2) 0.5045(3) 0.046(2) Uani 0.822(3) 1 d D U P A 1
H25A H 0.272713 0.686555 0.467324 0.069 Uiso 0.822(3) 1 calc R U P A 1
H25B H 0.316037 0.691036 0.526190 0.069 Uiso 0.822(3) 1 calc R U P A 1
H25C H 0.276705 0.719477 0.497255 0.069 Uiso 0.822(3) 1 calc R U P A 1
C26 C 0.1339(4) 0.75814(17) 0.7356(2) 0.0664(16) Uani 0.822(3) 1 d D U P A 1
H26A H 0.140660 0.736388 0.725388 0.080 Uiso 0.822(3) 1 calc R U P A 1
H26B H 0.084844 0.761080 0.748281 0.080 Uiso 0.822(3) 1 calc R U P A 1
C27 C 0.1824(4) 0.7671(3) 0.7822(3) 0.094(3) Uani 0.822(3) 1 d D U P A 1
H27A H 0.177571 0.789307 0.788687 0.112 Uiso 0.822(3) 1 calc R U P A 1
H27B H 0.167805 0.756673 0.818367 0.112 Uiso 0.822(3) 1 calc R U P A 1
C28 C 0.2531(3) 0.76062(19) 0.7725(3) 0.0754(18) Uani 0.822(3) 1 d D U P A 1
H28A H 0.276599 0.779168 0.757544 0.091 Uiso 0.822(3) 1 calc R U P A 1
H28B H 0.257017 0.744545 0.742492 0.091 Uiso 0.822(3) 1 calc R U P A 1
C29 C -0.0614(4) 0.7329(2) 0.4898(3) 0.0531(18) Uani 0.822(3) 1 d D U P A 1
H29A H -0.103501 0.740642 0.510162 0.064 Uiso 0.822(3) 1 calc R U P A 1
H29B H -0.044022 0.714652 0.510608 0.064 Uiso 0.822(3) 1 calc R U P A 1
C30 C -0.0783(3) 0.72526(14) 0.4281(3) 0.0552(14) Uani 0.822(3) 1 d D U P A 1
H30A H -0.114476 0.709072 0.427407 0.066 Uiso 0.822(3) 1 calc R U P A 1
H30B H -0.035858 0.717088 0.408972 0.066 Uiso 0.822(3) 1 calc R U P A 1
Cl1A Cl -0.0454(8) 0.7296(3) 0.3750(6) 0.130(4) Uani 0.178(3) 1 d D U P A 2
S1A S 0.2792(6) 0.7373(3) 0.8570(4) 0.069(2) Uani 0.178(3) 1 d D U P A 2
O1A O 0.1715(12) 0.7758(7) 0.6826(9) 0.056(4) Uani 0.178(3) 1 d D U P A 2
O2A O -0.0062(19) 0.7562(11) 0.4970(13) 0.049(4) Uani 0.178(3) 1 d D U P A 2
O3A O 0.2778(8) 0.7155(4) 0.8093(7) 0.057(3) Uani 0.178(3) 1 d D U P A 2
O4A O 0.2740(11) 0.7310(5) 0.9144(6) 0.076(5) Uani 0.178(3) 1 d D U P A 2
O5A O 0.3463(9) 0.7566(5) 0.8511(10) 0.0763(13) Uani 0.178(3) 1 d D U P A 2
O6A O 0.0293(15) 0.6671(7) 0.498(2) 0.041(6) Uani 0.178(3) 1 d D U P A 2
O7A O -0.0561(16) 0.6130(9) 0.600(2) 0.051(7) Uani 0.178(3) 1 d D U P A 2
O8A O 0.182(2) 0.6186(6) 0.7736(13) 0.066(4) Uani 0.178(3) 1 d D U P A 2
O9A O 0.2168(17) 0.6810(5) 0.6896(8) 0.045(4) Uani 0.178(3) 1 d D U P A 2
N1A N 0.2049(17) 0.6962(4) 0.5946(9) 0.042(3) Uani 0.178(3) 1 d D U P A 2
N2A N 0.1380(13) 0.6890(5) 0.5084(13) 0.039(3) Uani 0.178(3) 1 d D U P A 2
N3A N 0.1185(12) 0.6424(5) 0.5449(14) 0.040(3) Uani 0.178(3) 1 d D U P A 2
N4A N 0.0633(13) 0.6051(7) 0.6076(12) 0.046(4) Uani 0.178(3) 1 d D U P A 2
N5A N -0.0053(13) 0.5879(8) 0.6776(14) 0.048(4) Uani 0.178(3) 1 d D U P A 2
N6A N 0.0895(15) 0.5887(7) 0.7450(11) 0.053(4) Uani 0.178(3) 1 d D U P A 2
N7A N 0.1588(13) 0.6072(6) 0.6774(10) 0.049(4) Uani 0.178(3) 1 d D U P A 2
N8A N 0.2108(16) 0.6465(4) 0.6168(9) 0.039(3) Uani 0.178(3) 1 d D U P A 2
C1A C 0.2110(13) 0.7287(5) 0.6006(14) 0.037(4) Uani 0.178(3) 1 d D U P A 2
H1AA H 0.241674 0.736600 0.569389 0.044 Uiso 0.178(3) 1 calc R U P A 2
H1AC H 0.233596 0.733381 0.638240 0.044 Uiso 0.178(3) 1 calc R U P A 2
C2A C 0.1411(17) 0.7452(9) 0.5977(14) 0.040(4) Uani 0.178(3) 1 d D U P A 2
C3A C 0.1225(15) 0.7653(10) 0.6412(13) 0.045(4) Uani 0.178(3) 1 d D U P A 2
C4A C 0.0582(12) 0.7811(8) 0.6382(11) 0.047(4) Uani 0.178(3) 1 d DG U P A 2
C5A C 0.0427(11) 0.8037(7) 0.6785(10) 0.051(4) Uani 0.178(3) 1 d DG U P A 2
H5A H 0.075030 0.808348 0.708592 0.062 Uiso 0.178(3) 1 calc R U P A 2
C6A C -0.0202(12) 0.8196(6) 0.6748(11) 0.051(4) Uani 0.178(3) 1 d DG U P A 2
H6A H -0.030810 0.835034 0.702388 0.061 Uiso 0.178(3) 1 calc R U P A 2
C7A C -0.0675(11) 0.8128(7) 0.6309(13) 0.054(4) Uani 0.178(3) 1 d DG U P A 2
H7A H -0.110512 0.823620 0.628346 0.064 Uiso 0.178(3) 1 calc R U P A 2
C8A C -0.0520(12) 0.7902(8) 0.5906(11) 0.049(4) Uani 0.178(3) 1 d DG U P A 2
H8A H -0.084379 0.785519 0.560510 0.059 Uiso 0.178(3) 1 calc R U P A 2
C9A C 0.0109(14) 0.7743(8) 0.5943(11) 0.045(4) Uani 0.178(3) 1 d DG U P A 2
C10A C 0.0297(15) 0.7541(9) 0.5483(13) 0.043(4) Uani 0.178(3) 1 d D U P A 2
C11A C 0.0953(15) 0.7388(7) 0.5506(12) 0.039(4) Uani 0.178(3) 1 d D U P A 2
C12A C 0.1209(17) 0.7209(5) 0.4978(11) 0.036(4) Uani 0.178(3) 1 d D U P A 2
H12C H 0.084239 0.721806 0.467439 0.043 Uiso 0.178(3) 1 calc R U P A 2
H12D H 0.162990 0.731210 0.482160 0.043 Uiso 0.178(3) 1 calc R U P A 2
C13A C 0.0894(14) 0.6668(6) 0.517(2) 0.039(4) Uani 0.178(3) 1 d D U P A 2
C14A C 0.0830(18) 0.6134(6) 0.5498(12) 0.048(4) Uani 0.178(3) 1 d D U P A 2
H14C H 0.040314 0.614053 0.525466 0.058 Uiso 0.178(3) 1 calc R U P A 2
H14D H 0.113853 0.597301 0.534012 0.058 Uiso 0.178(3) 1 calc R U P A 2
C15A C -0.0047(13) 0.6036(10) 0.6271(16) 0.046(4) Uani 0.178(3) 1 d D U P A 2
C16A C 0.0626(13) 0.5743(6) 0.6926(11) 0.057(4) Uani 0.178(3) 1 d D U P A 2
H16A H 0.062653 0.551497 0.693660 0.068 Uiso 0.178(3) 1 calc R U P A 2
C17A C 0.1107(12) 0.5884(6) 0.6450(10) 0.051(4) Uani 0.178(3) 1 d D U P A 2
H17A H 0.136022 0.572103 0.622883 0.061 Uiso 0.178(3) 1 calc R U P A 2
C18A C 0.073(2) 0.5760(10) 0.8022(13) 0.053(6) Uani 0.178(3) 1 d D U P A 2
H18C H 0.110448 0.581610 0.830188 0.063 Uiso 0.178(3) 1 calc R U P A 2
H18D H 0.071271 0.553409 0.799895 0.063 Uiso 0.178(3) 1 calc R U P A 2
C19A C 0.1487(18) 0.6053(9) 0.7353(10) 0.062(4) Uani 0.178(3) 1 d D U P A 2
C20A C 0.2213(13) 0.6206(6) 0.6513(12) 0.041(4) Uani 0.178(3) 1 d D U P A 2
H20C H 0.254212 0.625996 0.682881 0.049 Uiso 0.178(3) 1 calc R U P A 2
H20D H 0.244313 0.604736 0.627229 0.049 Uiso 0.178(3) 1 calc R U P A 2
C21A C 0.214(2) 0.6753(5) 0.6382(8) 0.037(3) Uani 0.178(3) 1 d D U P A 2
C22A C 0.1945(12) 0.6467(5) 0.5546(9) 0.039(3) Uani 0.178(3) 1 d D U P A 2
C23A C 0.2029(12) 0.6807(5) 0.5387(9) 0.041(3) Uani 0.178(3) 1 d D U P A 2
C24A C 0.2378(19) 0.6234(8) 0.5216(17) 0.049(7) Uani 0.178(3) 1 d D U P A 2
H24D H 0.227701 0.625053 0.480027 0.074 Uiso 0.178(3) 1 calc R U P A 2
H24E H 0.225963 0.602864 0.535215 0.074 Uiso 0.178(3) 1 calc R U P A 2
H24F H 0.287641 0.627321 0.528383 0.074 Uiso 0.178(3) 1 calc R U P A 2
C25A C 0.2650(18) 0.6887(9) 0.4998(17) 0.048(8) Uani 0.178(3) 1 d D U P A 2
H25D H 0.266274 0.674629 0.466690 0.073 Uiso 0.178(3) 1 calc R U P A 2
H25E H 0.308476 0.686826 0.522057 0.073 Uiso 0.178(3) 1 calc R U P A 2
H25F H 0.259972 0.709661 0.485680 0.073 Uiso 0.178(3) 1 calc R U P A 2
C26A C 0.1795(16) 0.7588(8) 0.7342(8) 0.066(4) Uani 0.178(3) 1 d D U P A 2
H26C H 0.155583 0.739415 0.724211 0.080 Uiso 0.178(3) 1 calc R U P A 2
H26D H 0.229989 0.753724 0.733364 0.080 Uiso 0.178(3) 1 calc R U P A 2
C27A C 0.1668(14) 0.7608(12) 0.7934(9) 0.069(4) Uani 0.178(3) 1 d D U P A 2
H27C H 0.142920 0.741577 0.804030 0.083 Uiso 0.178(3) 1 calc R U P A 2
H27D H 0.131365 0.777178 0.797787 0.083 Uiso 0.178(3) 1 calc R U P A 2
C28A C 0.2162(12) 0.7661(6) 0.8380(9) 0.070(4) Uani 0.178(3) 1 d D U P A 2
H28C H 0.189558 0.770954 0.873710 0.085 Uiso 0.178(3) 1 calc R U P A 2
H28D H 0.242686 0.784657 0.827407 0.085 Uiso 0.178(3) 1 calc R U P A 2
C29A C -0.070(2) 0.7376(13) 0.4865(11) 0.062(5) Uani 0.178(3) 1 d D U P A 2
H29C H -0.105405 0.742312 0.516325 0.074 Uiso 0.178(3) 1 calc R U P A 2
H29D H -0.057912 0.715627 0.489496 0.074 Uiso 0.178(3) 1 calc R U P A 2
C30A C -0.0987(12) 0.7443(9) 0.4269(10) 0.077(5) Uani 0.178(3) 1 d D U P A 2
H30C H -0.102789 0.766666 0.421570 0.092 Uiso 0.178(3) 1 calc R U P A 2
H30D H -0.146015 0.735311 0.423223 0.092 Uiso 0.178(3) 1 calc R U P A 2
Cl3 Cl 0.7717(6) 0.5543(2) 1.0453(6) 0.294(5) Uani 0.681(5) 1 d D U P A 1
S31 S 0.2197(3) 0.53795(12) 0.7446(3) 0.127(2) Uani 0.681(5) 1 d D U P A 1
O31 O 0.4006(5) 0.5235(2) 0.8561(4) 0.118(2) Uani 0.681(5) 1 d D U P A 1
O32 O 0.6339(5) 0.5314(2) 0.9994(5) 0.128(3) Uani 0.681(5) 1 d D U P A 1
O33 O 0.2186(5) 0.56428(19) 0.7805(5) 0.117(3) Uani 0.681(5) 1 d D U P A 1
O34 O 0.2252(7) 0.5415(3) 0.6847(4) 0.174(4) Uani 0.681(5) 1 d D U P A 1
O35 O 0.1543(5) 0.5193(3) 0.7597(7) 0.169(4) Uani 0.681(5) 1 d D U P A 1
O36 O 0.5937(6) 0.6118(4) 0.9973(8) 0.104(5) Uani 0.681(5) 1 d D U P A 1
O37 O 0.6289(7) 0.6632(5) 0.8726(8) 0.050(4) Uani 0.681(5) 1 d D U P A 1
O38 O 0.3213(6) 0.6570(2) 0.7954(6) 0.051(2) Uani 0.681(5) 1 d D U P A 1
O39 O 0.3239(5) 0.5989(2) 0.8904(4) 0.072(2) Uani 0.681(5) 1 d D U P A 1
N31 N 0.3856(5) 0.58605(18) 0.9720(4) 0.0676(19) Uani 0.681(5) 1 d D U P A 1
N32 N 0.4884(4) 0.5942(2) 1.0308(5) 0.072(2) Uani 0.681(5) 1 d D U P A 1
N33 N 0.4915(5) 0.6381(2) 0.9818(5) 0.0507(19) Uani 0.681(5) 1 d D U P A 1
N34 N 0.5155(6) 0.6728(3) 0.9021(5) 0.0402(19) Uani 0.681(5) 1 d D U P A 1
N35 N 0.5459(6) 0.6853(4) 0.8123(5) 0.039(2) Uani 0.681(5) 1 d D U P A 1
N36 N 0.4231(6) 0.6846(3) 0.7830(4) 0.0377(18) Uani 0.681(5) 1 d D U P A 1
N37 N 0.3948(5) 0.6698(3) 0.8714(4) 0.0404(18) Uani 0.681(5) 1 d D U P A 1
N38 N 0.3691(5) 0.63550(18) 0.9517(4) 0.0488(17) Uani 0.681(5) 1 d D U P A 1
C31 C 0.3827(6) 0.5533(2) 0.9662(4) 0.079(2) Uani 0.681(5) 1 d D U P A 1
H31A H 0.346800 0.547868 0.936943 0.095 Uiso 0.681(5) 1 calc R U P A 1
H31B H 0.368362 0.544222 1.003766 0.095 Uiso 0.681(5) 1 calc R U P A 1
C32 C 0.4523(6) 0.5400(3) 0.9481(5) 0.089(3) Uani 0.681(5) 1 d D U P A 1
C33 C 0.4561(6) 0.5227(3) 0.8970(5) 0.105(3) Uani 0.681(5) 1 d D U P A 1
C34 C 0.5194(6) 0.5088(3) 0.8816(5) 0.108(3) Uani 0.681(5) 1 d D U P A 1
C35 C 0.5257(8) 0.4904(3) 0.8290(5) 0.129(3) Uani 0.681(5) 1 d D U P A 1
H35 H 0.486967 0.489844 0.803135 0.155 Uiso 0.681(5) 1 calc R U P A 1
C36 C 0.5828(8) 0.4744(3) 0.8152(7) 0.131(4) Uani 0.681(5) 1 d D U P A 1
H36 H 0.583023 0.461814 0.781567 0.157 Uiso 0.681(5) 1 calc R U P A 1
C37 C 0.6416(8) 0.4762(4) 0.8500(7) 0.136(4) Uani 0.681(5) 1 d D U P A 1
H37 H 0.683277 0.465723 0.839376 0.163 Uiso 0.681(5) 1 calc R U P A 1
C38 C 0.6393(7) 0.4937(4) 0.9014(6) 0.123(4) Uani 0.681(5) 1 d D U P A 1
H38 H 0.678874 0.494111 0.926370 0.148 Uiso 0.681(5) 1 calc R U P A 1
C39 C 0.5792(6) 0.5107(4) 0.9161(6) 0.109(3) Uani 0.681(5) 1 d D U P A 1
C40 C 0.5748(6) 0.5283(3) 0.9670(5) 0.101(3) Uani 0.681(5) 1 d D U P A 1
C41 C 0.5113(5) 0.5439(3) 0.9834(5) 0.089(2) Uani 0.681(5) 1 d D U P A 1
C42 C 0.5099(6) 0.5624(2) 1.0389(5) 0.086(3) Uani 0.681(5) 1 d D U P A 1
H42A H 0.477448 0.552504 1.066586 0.103 Uiso 0.681(5) 1 calc R U P A 1
H42B H 0.557240 0.562069 1.056401 0.103 Uiso 0.681(5) 1 calc R U P A 1
C43 C 0.5303(6) 0.6146(3) 1.0022(10) 0.069(3) Uani 0.681(5) 1 d D U P A 1
C44 C 0.5252(7) 0.6660(3) 0.9623(5) 0.048(2) Uani 0.681(5) 1 d D U P A 1
H44A H 0.506804 0.683303 0.985474 0.057 Uiso 0.681(5) 1 calc R U P A 1
H44B H 0.576024 0.664490 0.970190 0.057 Uiso 0.681(5) 1 calc R U P A 1
C45 C 0.5692(6) 0.6724(5) 0.8627(6) 0.040(2) Uani 0.681(5) 1 d D U P A 1
C46 C 0.4767(6) 0.6983(3) 0.8186(5) 0.0402(19) Uani 0.681(5) 1 d D U P A 1
H46 H 0.477610 0.720989 0.813949 0.048 Uiso 0.681(5) 1 calc R U P A 1
C47 C 0.4550(5) 0.6890(3) 0.8810(4) 0.0383(19) Uani 0.681(5) 1 d D U P A 1
H47 H 0.443540 0.707094 0.905634 0.046 Uiso 0.681(5) 1 calc R U P A 1
C48 C 0.4061(9) 0.6961(4) 0.7253(5) 0.0423(17) Uani 0.681(5) 1 d D U P A 1
H48A H 0.358775 0.689132 0.713775 0.051 Uiso 0.681(5) 1 calc R U P A 1
H48B H 0.406623 0.718654 0.725281 0.051 Uiso 0.681(5) 1 calc R U P A 1
C49 C 0.3746(6) 0.6692(3) 0.8148(4) 0.0405(19) Uani 0.681(5) 1 d D U P A 1
C50 C 0.3473(5) 0.6612(2) 0.9190(4) 0.0455(19) Uani 0.681(5) 1 d D U P A 1
H50A H 0.342518 0.678831 0.945634 0.055 Uiso 0.681(5) 1 calc R U P A 1
H50B H 0.300489 0.656921 0.902521 0.055 Uiso 0.681(5) 1 calc R U P A 1
C51 C 0.3570(7) 0.6061(2) 0.9331(4) 0.060(2) Uani 0.681(5) 1 d D U P A 1
C52 C 0.4179(5) 0.63619(19) 1.0007(4) 0.0499(18) Uani 0.681(5) 1 d D U P A 1
C53 C 0.4146(5) 0.6021(2) 1.0215(4) 0.062(2) Uani 0.681(5) 1 d D U P A 1
C54 C 0.3992(9) 0.6602(3) 1.0451(5) 0.061(3) Uani 0.681(5) 1 d D U P A 1
H54A H 0.407212 0.680523 1.028532 0.091 Uiso 0.681(5) 1 calc R U P A 1
H54B H 0.428564 0.657577 1.079625 0.091 Uiso 0.681(5) 1 calc R U P A 1
H54C H 0.349852 0.658110 1.055865 0.091 Uiso 0.681(5) 1 calc R U P A 1
C55 C 0.3719(6) 0.5974(3) 1.0769(5) 0.077(3) Uani 0.681(5) 1 d D U P A 1
H55A H 0.323185 0.603445 1.069922 0.115 Uiso 0.681(5) 1 calc R U P A 1
H55B H 0.391519 0.609971 1.108155 0.115 Uiso 0.681(5) 1 calc R U P A 1
H55C H 0.373527 0.575871 1.088190 0.115 Uiso 0.681(5) 1 calc R U P A 1
C56 C 0.3477(7) 0.5006(3) 0.8660(6) 0.126(3) Uani 0.681(5) 1 d D U P A 1
H56A H 0.339791 0.498165 0.908181 0.152 Uiso 0.681(5) 1 calc R U P A 1
H56B H 0.363547 0.480793 0.850113 0.152 Uiso 0.681(5) 1 calc R U P A 1
C57 C 0.2821(7) 0.5099(4) 0.8375(6) 0.135(4) Uani 0.681(5) 1 d D U P A 1
H57A H 0.246590 0.493750 0.843700 0.162 Uiso 0.681(5) 1 calc R U P A 1
H57B H 0.264724 0.528777 0.856103 0.162 Uiso 0.681(5) 1 calc R U P A 1
C58 C 0.2895(7) 0.5153(3) 0.7750(6) 0.125(3) Uani 0.681(5) 1 d D U P A 1
H58A H 0.290957 0.495334 0.754760 0.150 Uiso 0.681(5) 1 calc R U P A 1
H58B H 0.334605 0.525713 0.767786 0.150 Uiso 0.681(5) 1 calc R U P A 1
C59 C 0.6865(7) 0.5466(4) 0.9565(8) 0.155(4) Uani 0.681(5) 1 d D U P A 1
H59A H 0.681456 0.537746 0.917192 0.186 Uiso 0.681(5) 1 calc R U P A 1
H59B H 0.677665 0.568863 0.954080 0.186 Uiso 0.681(5) 1 calc R U P A 1
C60 C 0.7564(8) 0.5408(4) 0.9791(8) 0.197(5) Uani 0.681(5) 1 d D U P A 1
H60A H 0.790954 0.549927 0.952153 0.236 Uiso 0.681(5) 1 calc R U P A 1
H60B H 0.764389 0.518507 0.979511 0.236 Uiso 0.681(5) 1 calc R U P A 1
Cl3A Cl 0.7236(10) 0.5700(4) 1.0995(8) 0.243(7) Uani 0.319(5) 1 d D U P A 2
S31A S 0.2040(8) 0.5308(4) 0.7638(8) 0.156(4) Uani 0.319(5) 1 d D U P A 2
O31A O 0.3883(10) 0.5036(5) 0.8779(7) 0.123(4) Uani 0.319(5) 1 d D U P A 2
O32A O 0.6459(11) 0.5222(5) 0.9761(11) 0.136(4) Uani 0.319(5) 1 d D U P A 2
O33A O 0.2273(13) 0.5550(4) 0.8008(11) 0.129(5) Uani 0.319(5) 1 d D U P A 2
O34A O 0.1692(16) 0.5399(7) 0.7128(12) 0.198(8) Uani 0.319(5) 1 d D U P A 2
O35A O 0.1622(15) 0.5090(7) 0.8008(15) 0.212(10) Uani 0.319(5) 1 d D U P A 2
O36A O 0.6029(9) 0.6068(6) 0.9944(13) 0.064(5) Uani 0.319(5) 1 d D U P A 2
O37A O 0.6296(15) 0.6569(11) 0.8789(15) 0.043(5) Uani 0.319(5) 1 d D U P A 2
O38A O 0.3247(13) 0.6507(5) 0.8049(11) 0.048(3) Uani 0.319(5) 1 d D U P A 2
O39A O 0.3397(13) 0.5894(4) 0.8972(9) 0.075(4) Uani 0.319(5) 1 d D U P A 2
N31A N 0.3974(12) 0.5774(4) 0.9790(9) 0.072(3) Uani 0.319(5) 1 d D U P A 2
N32A N 0.5021(9) 0.5861(4) 1.0307(11) 0.074(3) Uani 0.319(5) 1 d D U P A 2
N33A N 0.4978(10) 0.6322(5) 0.9892(12) 0.051(3) Uani 0.319(5) 1 d D U P A 2
N34A N 0.5177(11) 0.6677(7) 0.9114(10) 0.037(3) Uani 0.319(5) 1 d D U P A 2
N35A N 0.5461(13) 0.6809(9) 0.8223(11) 0.035(3) Uani 0.319(5) 1 d D U P A 2
N36A N 0.4243(13) 0.6795(7) 0.7927(9) 0.038(3) Uani 0.319(5) 1 d D U P A 2
N37A N 0.3971(11) 0.6633(6) 0.8812(8) 0.039(3) Uani 0.319(5) 1 d D U P A 2
N38A N 0.3767(11) 0.6269(4) 0.9592(8) 0.051(3) Uani 0.319(5) 1 d D U P A 2
C31A C 0.3938(12) 0.5444(4) 0.9775(10) 0.085(4) Uani 0.319(5) 1 d D U P A 2
H31C H 0.351697 0.537998 0.955618 0.102 Uiso 0.319(5) 1 calc R U P A 2
H31D H 0.389682 0.536455 1.017581 0.102 Uiso 0.319(5) 1 calc R U P A 2
C32A C 0.4584(10) 0.5310(6) 0.9490(11) 0.091(4) Uani 0.319(5) 1 d D U P A 2
C33A C 0.4526(10) 0.5136(6) 0.8990(10) 0.105(4) Uani 0.319(5) 1 d D U P A 2
C34A C 0.5114(10) 0.4982(6) 0.8771(10) 0.116(4) Uani 0.319(5) 1 d D U P A 2
C35A C 0.5035(13) 0.4762(5) 0.8309(10) 0.129(5) Uani 0.319(5) 1 d D U P A 2
H35A H 0.458086 0.472251 0.815810 0.155 Uiso 0.319(5) 1 calc R U P A 2
C36A C 0.5590(15) 0.4609(6) 0.8086(12) 0.134(5) Uani 0.319(5) 1 d D U P A 2
H36A H 0.552653 0.445937 0.779234 0.160 Uiso 0.319(5) 1 calc R U P A 2
C37A C 0.6244(15) 0.4676(8) 0.8293(15) 0.137(5) Uani 0.319(5) 1 d D U P A 2
H37A H 0.664046 0.458282 0.811803 0.164 Uiso 0.319(5) 1 calc R U P A 2
C38A C 0.6344(13) 0.4879(8) 0.8759(14) 0.128(5) Uani 0.319(5) 1 d D U P A 2
H38A H 0.680025 0.490753 0.891421 0.154 Uiso 0.319(5) 1 calc R U P A 2
C39A C 0.5775(11) 0.5040(7) 0.8998(12) 0.113(4) Uani 0.319(5) 1 d D U P A 2
C40A C 0.5844(10) 0.5243(7) 0.9475(12) 0.109(4) Uani 0.319(5) 1 d D U P A 2
C41A C 0.5239(11) 0.5371(8) 0.9745(12) 0.096(4) Uani 0.319(5) 1 d D U P A 2
C42A C 0.5293(13) 0.5549(5) 1.0309(10) 0.086(4) Uani 0.319(5) 1 d D U P A 2
H42C H 0.504156 0.543246 1.061301 0.104 Uiso 0.319(5) 1 calc R U P A 2
H42D H 0.579199 0.555643 1.042266 0.104 Uiso 0.319(5) 1 calc R U P A 2
C43A C 0.5401(10) 0.6085(6) 1.004(2) 0.062(4) Uani 0.319(5) 1 d D U P A 2
C44A C 0.5282(15) 0.6610(6) 0.9713(11) 0.043(3) Uani 0.319(5) 1 d D U P A 2
H44C H 0.507591 0.677562 0.994963 0.052 Uiso 0.319(5) 1 calc R U P A 2
H44D H 0.579109 0.660481 0.979338 0.052 Uiso 0.319(5) 1 calc R U P A 2
C45A C 0.5714(14) 0.6685(11) 0.8721(12) 0.036(4) Uani 0.319(5) 1 d D U P A 2
C46A C 0.4765(12) 0.6942(6) 0.8291(10) 0.033(3) Uani 0.319(5) 1 d D U P A 2
H46A H 0.476467 0.716926 0.825054 0.040 Uiso 0.319(5) 1 calc R U P A 2
C47A C 0.4557(11) 0.6834(6) 0.8912(9) 0.037(3) Uani 0.319(5) 1 d D U P A 2
H47A H 0.442987 0.700951 0.916933 0.044 Uiso 0.319(5) 1 calc R U P A 2
C48A C 0.406(2) 0.6914(10) 0.7355(11) 0.0423(17) Uani 0.319(5) 1 d D U P A 2
H48C H 0.408343 0.713983 0.737848 0.051 Uiso 0.319(5) 1 calc R U P A 2
H48D H 0.357202 0.685834 0.727520 0.051 Uiso 0.319(5) 1 calc R U P A 2
C49A C 0.3763(13) 0.6638(7) 0.8256(9) 0.042(3) Uani 0.319(5) 1 d D U P A 2
C50A C 0.3518(11) 0.6518(5) 0.9283(9) 0.049(3) Uani 0.319(5) 1 d D U P A 2
H50C H 0.343567 0.668655 0.956090 0.059 Uiso 0.319(5) 1 calc R U P A 2
H50D H 0.305968 0.646214 0.911343 0.059 Uiso 0.319(5) 1 calc R U P A 2
C51A C 0.3660(15) 0.5974(4) 0.9416(10) 0.061(3) Uani 0.319(5) 1 d D U P A 2
C52A C 0.4250(10) 0.6277(4) 1.0084(8) 0.054(3) Uani 0.319(5) 1 d D U P A 2
C53A C 0.4276(9) 0.5938(4) 1.0272(8) 0.064(3) Uani 0.319(5) 1 d D U P A 2
C54A C 0.403(2) 0.6511(6) 1.0532(11) 0.062(6) Uani 0.319(5) 1 d D U P A 2
H54D H 0.400670 0.671332 1.035103 0.094 Uiso 0.319(5) 1 calc R U P A 2
H54E H 0.436901 0.651422 1.085017 0.094 Uiso 0.319(5) 1 calc R U P A 2
H54F H 0.356592 0.645708 1.068510 0.094 Uiso 0.319(5) 1 calc R U P A 2
C55A C 0.3886(15) 0.5865(7) 1.0831(10) 0.082(7) Uani 0.319(5) 1 d D U P A 2
H55D H 0.339179 0.582686 1.074376 0.123 Uiso 0.319(5) 1 calc R U P A 2
H55E H 0.392436 0.603791 1.109952 0.123 Uiso 0.319(5) 1 calc R U P A 2
H55F H 0.409103 0.568294 1.101112 0.123 Uiso 0.319(5) 1 calc R U P A 2
C56A C 0.3640(16) 0.5180(6) 0.8244(11) 0.129(4) Uani 0.319(5) 1 d D U P A 2
H56C H 0.404275 0.522589 0.798900 0.155 Uiso 0.319(5) 1 calc R U P A 2
H56D H 0.339637 0.537346 0.833491 0.155 Uiso 0.319(5) 1 calc R U P A 2
C57A C 0.3158(15) 0.4969(6) 0.7950(12) 0.139(5) Uani 0.319(5) 1 d D U P A 2
H57C H 0.342457 0.478616 0.782928 0.167 Uiso 0.319(5) 1 calc R U P A 2
H57D H 0.279939 0.490225 0.823266 0.167 Uiso 0.319(5) 1 calc R U P A 2
C58A C 0.2807(12) 0.5090(7) 0.7449(11) 0.146(5) Uani 0.319(5) 1 d D U P A 2
H58C H 0.266886 0.492006 0.719088 0.175 Uiso 0.319(5) 1 calc R U P A 2
H58D H 0.313480 0.522290 0.723136 0.175 Uiso 0.319(5) 1 calc R U P A 2
C59A C 0.6821(19) 0.5508(6) 0.9964(13) 0.153(5) Uani 0.319(5) 1 d D U P A 2
H59C H 0.649426 0.568216 0.999420 0.184 Uiso 0.319(5) 1 calc R U P A 2
H59D H 0.721918 0.556312 0.970950 0.184 Uiso 0.319(5) 1 calc R U P A 2
C60A C 0.706(2) 0.5398(6) 1.0552(13) 0.182(6) Uani 0.319(5) 1 d D U P A 2
H60C H 0.748990 0.527260 1.050730 0.219 Uiso 0.319(5) 1 calc R U P A 2
H60D H 0.669480 0.526911 1.072941 0.219 Uiso 0.319(5) 1 calc R U P A 2
N61 N 0.0870(2) 0.69199(15) 0.7928(2) 0.0922(17) Uani 1 1 d D U . . .
C61 C 0.0358(2) 0.69088(13) 0.8174(2) 0.0610(13) Uani 1 1 d D U . . .
C62 C -0.0276(3) 0.68977(14) 0.8496(2) 0.0685(14) Uani 1 1 d D U . . .
H62A H -0.056338 0.672746 0.835700 0.103 Uiso 1 1 calc R U . . .
H62B H -0.053220 0.708959 0.844460 0.103 Uiso 1 1 calc R U . . .
H62C H -0.016936 0.686839 0.890858 0.103 Uiso 1 1 calc R U . . .
N71 N 0.3809(5) 0.5936(2) 0.7360(4) 0.132(3) Uani 0.875(7) 1 d D U P A 1
C71 C 0.4225(6) 0.5938(2) 0.6994(4) 0.120(3) Uani 0.875(7) 1 d D U P A 1
C72 C 0.4706(6) 0.5943(2) 0.6561(4) 0.141(5) Uani 0.875(7) 1 d D U P A 1
H72A H 0.484708 0.615379 0.648411 0.212 Uiso 0.875(7) 1 calc R U P A 1
H72B H 0.450161 0.585432 0.620799 0.212 Uiso 0.875(7) 1 calc R U P A 1
H72C H 0.511615 0.582296 0.667648 0.212 Uiso 0.875(7) 1 calc R U P A 1
N71A N 0.330(2) 0.5749(7) 0.765(2) 0.117(5) Uani 0.125(7) 1 d D U P A 2
C71A C 0.388(2) 0.5695(13) 0.753(3) 0.127(6) Uani 0.125(7) 1 d D U P A 2
C72A C 0.460(2) 0.5657(17) 0.755(3) 0.128(7) Uani 0.125(7) 1 d D U P A 2
H72D H 0.480057 0.567631 0.716399 0.193 Uiso 0.125(7) 1 calc R U P A 2
H72E H 0.471023 0.545441 0.771093 0.193 Uiso 0.125(7) 1 calc R U P A 2
H72F H 0.480537 0.581375 0.780788 0.193 Uiso 0.125(7) 1 calc R U P A 2
O81 O 0.1797(5) 0.6549(3) 0.8785(2) 0.190(4) Uani 1 1 d D . . . .
H81A H 0.138(4) 0.646(4) 0.880(4) 0.286 Uiso 1 1 d D U . . .
H81B H 0.178(7) 0.662(3) 0.914(2) 0.286 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3A Na1 O81 112.3(5) . .
O81 Na1 O8 71.8(3) . .
O81 Na1 O38 94.4(4) . .
O8 Na1 O38 82.1(3) . .
O81 Na1 O3 90.6(3) . .
O8 Na1 O3 154.7(2) . .
O38 Na1 O3 81.2(3) . .
O3A Na1 O9A 94.0(7) . .
O81 Na1 O9A 153.5(6) . .
O3A Na1 N61 112.2(4) . .
O81 Na1 N61 83.1(3) . .
O8 Na1 N61 90.0(3) . .
O38 Na1 N61 172.1(3) . .
O3 Na1 N61 106.2(2) . .
O9A Na1 N61 90.0(8) . .
O81 Na1 O9 164.6(3) . .
O8 Na1 O9 94.9(2) . .
O38 Na1 O9 91.4(3) . .
O3 Na1 O9 104.4(2) . .
N61 Na1 O9 89.22(19) . .
O3A Na1 O38A 80.3(6) . .
O81 Na1 O38A 87.3(6) . .
O9A Na1 O38A 94.5(10) . .
N61 Na1 O38A 166.5(5) . .
O3A Na1 O8A 154.8(10) . .
O81 Na1 O8A 71.5(7) . .
O9A Na1 O8A 83.4(7) . .
N61 Na1 O8A 92.9(9) . .
O38A Na1 O8A 75.0(10) . .
O3A Na1 S1A 20.1(5) . .
O81 Na1 S1A 95.2(3) . .
O9A Na1 S1A 111.2(5) . .
N61 Na1 S1A 100.8(3) . .
O38A Na1 S1A 89.5(5) . .
O8A Na1 S1A 159.8(7) . .
O3A Na1 Na2 117.2(4) . .
O81 Na1 Na2 70.6(3) . .
O8 Na1 Na2 41.72(18) . .
O38 Na1 Na2 42.7(2) . .
O3 Na1 Na2 115.86(16) . .
O9A Na1 Na2 95.2(7) . .
N61 Na1 Na2 129.72(18) . .
O9 Na1 Na2 105.03(15) . .
O38A Na1 Na2 37.2(4) . .
O8A Na1 Na2 38.8(8) . .
S1A Na1 Na2 123.0(2) . .
N71A Na2 O38A 122.9(19) . .
N71A Na2 O8A 118.5(18) . .
O38A Na2 O8A 92.3(8) . .
O39 Na2 O33 108.7(4) . .
O39 Na2 O8 125.5(4) . .
O33 Na2 O8 77.2(3) . .
O39 Na2 O38 95.1(3) . .
O33 Na2 O38 152.6(3) . .
O8 Na2 O38 77.9(3) . .
O39 Na2 N71 109.8(4) . .
O33 Na2 N71 97.5(4) . .
O8 Na2 N71 123.3(3) . .
O38 Na2 N71 86.5(5) . .
N71A Na2 O33A 64.0(18) . .
O38A Na2 O33A 171.5(9) . .
O8A Na2 O33A 79.5(7) . .
N71A Na2 O39A 93.0(17) . .
O38A Na2 O39A 95.8(7) . .
O8A Na2 O39A 135.4(11) . .
O33A Na2 O39A 88.5(7) . .
N71A Na2 C71A 17.5(13) . .
O38A Na2 C71A 107.6(16) . .
O8A Na2 C71A 132.2(15) . .
O33A Na2 C71A 80.0(15) . .
O39A Na2 C71A 86.4(14) . .
N71A Na2 C19A 99.1(18) . .
O38A Na2 C19A 106.4(9) . .
O8A Na2 C19A 19.5(9) . .
O33A Na2 C19A 66.3(8) . .
O39A Na2 C19A 142.8(8) . .
C71A Na2 C19A 113.7(14) . .
O4 S1 O5 108.3(3) . .
O4 S1 O3 118.6(5) . .
O5 S1 O3 114.3(4) . .
O4 S1 C28 103.4(3) . .
O5 S1 C28 105.6(3) . .
O3 S1 C28 105.2(4) . .
C3 O1 C26 112.9(6) . .
C10 O2 C29 113.8(6) . .
S1 O3 Na1 137.8(4) . .
C19 O8 Na1 133.7(5) . .
C19 O8 Na2 118.1(5) . .
Na1 O8 Na2 98.4(2) . .
C21 O9 Na1 148.1(4) . .
C21 N1 C1 124.9(4) . .
C21 N1 C23 112.4(4) . .
C1 N1 C23 122.7(4) . .
C13 N2 C23 111.6(4) . .
C13 N2 C12 121.6(4) . .
C23 N2 C12 122.1(4) . .
C13 N3 C14 121.5(5) . .
C13 N3 C22 112.3(4) . .
C14 N3 C22 125.1(5) . .
C15 N4 C14 122.2(5) . .
C15 N4 C17 112.0(4) . .
C14 N4 C17 122.3(5) . .
C15 N5 C18 122.6(6) . 3_556
C15 N5 C16 113.4(4) . .
C18 N5 C16 121.0(6) 3_556 .
C19 N6 C16 112.2(4) . .
C19 N6 C18 121.2(5) . .
C16 N6 C18 122.7(5) . .
C19 N7 C17 112.2(4) . .
C19 N7 C20 122.5(5) . .
C17 N7 C20 123.2(5) . .
C21 N8 C20 120.8(4) . .
C21 N8 C22 112.2(4) . .
C20 N8 C22 126.8(5) . .
N1 C1 C2 113.3(5) . .
N1 C1 H1A 108.9 . .
C2 C1 H1A 108.9 . .
N1 C1 H1AB 108.9 . .
C2 C1 H1AB 108.9 . .
H1A C1 H1AB 107.7 . .
C3 C2 C11 119.3(5) . .
C3 C2 C1 120.5(5) . .
C11 C2 C1 120.2(5) . .
C2 C3 O1 120.2(5) . .
C2 C3 C4 123.0(5) . .
O1 C3 C4 116.6(5) . .
C3 C4 C9 118.1(5) . .
C3 C4 C5 122.8(5) . .
C9 C4 C5 119.0(5) . .
C6 C5 C4 119.6(5) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C7 C6 C5 121.4(6) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C8 C7 C6 120.6(6) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 121.3(5) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C10 C9 C8 123.3(5) . .
C10 C9 C4 118.4(5) . .
C8 C9 C4 118.1(5) . .
C11 C10 O2 119.3(5) . .
C11 C10 C9 122.4(5) . .
O2 C10 C9 118.0(5) . .
C10 C11 C2 118.8(5) . .
C10 C11 C12 120.3(5) . .
C2 C11 C12 120.8(5) . .
N2 C12 C11 113.7(5) . .
N2 C12 H12A 108.8 . .
C11 C12 H12A 108.8 . .
N2 C12 H12B 108.8 . .
C11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O6 C13 N2 125.3(5) . .
O6 C13 N3 125.9(6) . .
N2 C13 N3 108.8(4) . .
N4 C14 N3 114.2(5) . .
N4 C14 H14A 108.7 . .
N3 C14 H14A 108.7 . .
N4 C14 H14B 108.7 . .
N3 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
O7 C15 N5 126.6(6) . .
O7 C15 N4 125.0(6) . .
N5 C15 N4 108.4(5) . .
N6 C16 N5 113.3(5) . .
N6 C16 C17 102.8(4) . .
N5 C16 C17 101.6(4) . .
N6 C16 H16 112.7 . .
N5 C16 H16 112.7 . .
C17 C16 H16 112.7 . .
N7 C17 N4 114.5(5) . .
N7 C17 C16 103.2(4) . .
N4 C17 C16 104.1(4) . .
N7 C17 H17 111.5 . .
N4 C17 H17 111.5 . .
C16 C17 H17 111.5 . .
N5 C18 N6 113.5(6) 3_556 .
N5 C18 H18A 108.9 3_556 .
N6 C18 H18A 108.9 . .
N5 C18 H18B 108.9 3_556 .
N6 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
O8 C19 N7 125.1(6) . .
O8 C19 N6 125.7(5) . .
N7 C19 N6 109.2(5) . .
N8 C20 N7 113.3(5) . .
N8 C20 H20A 108.9 . .
N7 C20 H20A 108.9 . .
N8 C20 H20B 108.9 . .
N7 C20 H20B 108.9 . .
H20A C20 H20B 107.7 . .
O9 C21 N8 125.5(5) . .
O9 C21 N1 126.4(5) . .
N8 C21 N1 108.1(4) . .
N8 C22 N3 112.3(5) . .
N8 C22 C24 111.4(5) . .
N3 C22 C24 111.0(5) . .
N8 C22 C23 103.2(4) . .
N3 C22 C23 101.8(4) . .
C24 C22 C23 116.7(5) . .
N2 C23 N1 111.2(4) . .
N2 C23 C25 111.4(4) . .
N1 C23 C25 110.7(5) . .
N2 C23 C22 104.2(4) . .
N1 C23 C22 102.6(4) . .
C25 C23 C22 116.3(5) . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O1 C26 C27 106.8(7) . .
O1 C26 H26A 110.4 . .
C27 C26 H26A 110.4 . .
O1 C26 H26B 110.4 . .
C27 C26 H26B 110.4 . .
H26A C26 H26B 108.6 . .
C28 C27 C26 116.1(7) . .
C28 C27 H27A 108.3 . .
C26 C27 H27A 108.3 . .
C28 C27 H27B 108.3 . .
C26 C27 H27B 108.3 . .
H27A C27 H27B 107.4 . .
C27 C28 S1 112.5(5) . .
C27 C28 H28A 109.1 . .
S1 C28 H28A 109.1 . .
C27 C28 H28B 109.1 . .
S1 C28 H28B 109.1 . .
H28A C28 H28B 107.8 . .
O2 C29 C30 106.2(5) . .
O2 C29 H29A 110.5 . .
C30 C29 H29A 110.5 . .
O2 C29 H29B 110.5 . .
C30 C29 H29B 110.5 . .
H29A C29 H29B 108.7 . .
C29 C30 Cl1 112.8(6) . .
C29 C30 H30A 109.0 . .
Cl1 C30 H30A 109.0 . .
C29 C30 H30B 109.0 . .
Cl1 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
O4A S1A O3A 126.9(14) . .
O4A S1A O5A 105.0(12) . .
O3A S1A O5A 108.0(12) . .
O4A S1A C28A 109.4(13) . .
O3A S1A C28A 105.4(10) . .
O5A S1A C28A 98.6(13) . .
O4A S1A Na1 103.3(10) . .
O3A S1A Na1 30.2(8) . .
O5A S1A Na1 137.6(10) . .
C28A S1A Na1 101.1(9) . .
C26A O1A C3A 118(2) . .
C10A O2A C29A 121(3) . .
S1A O3A Na1 129.7(12) . .
C19A O8A Na2 124(3) . .
C19A O8A Na1 134(3) . .
Na2 O8A Na1 91.6(8) . .
C21A O9A Na1 163.4(17) . .
C21A N1A C1A 125.6(17) . .
C21A N1A C23A 109.9(13) . .
C1A N1A C23A 123.2(17) . .
C13A N2A C12A 123.9(19) . .
C13A N2A C23A 109.4(14) . .
C12A N2A C23A 120.5(17) . .
C13A N3A C14A 122.1(17) . .
C13A N3A C22A 111.8(13) . .
C14A N3A C22A 124.1(18) . .
C15A N4A C14A 124.4(18) . .
C15A N4A C17A 111.8(13) . .
C14A N4A C17A 121.1(18) . .
C15A N5A C16A 113.7(15) . .
C19A N6A C16A 112.8(14) . .
C19A N6A C18A 122(2) . .
C16A N6A C18A 121(2) . .
C19A N7A C17A 112.8(13) . .
C19A N7A C20A 123.2(17) . .
C17A N7A C20A 122.4(17) . .
C21A N8A C20A 122.7(16) . .
C21A N8A C22A 111.0(13) . .
C20A N8A C22A 126.3(16) . .
N1A C1A C2A 113(2) . .
N1A C1A H1AA 108.9 . .
C2A C1A H1AA 108.9 . .
N1A C1A H1AC 108.9 . .
C2A C1A H1AC 108.9 . .
H1AA C1A H1AC 107.7 . .
C3A C2A C11A 121.5(15) . .
C3A C2A C1A 119.8(16) . .
C11A C2A C1A 118.7(15) . .
C2A C3A C4A 120.1(14) . .
C2A C3A O1A 121.8(18) . .
C4A C3A O1A 116.7(16) . .
C5A C4A C9A 120.0 . .
C5A C4A C3A 120.2(12) . .
C9A C4A C3A 119.8(12) . .
C6A C5A C4A 120.0 . .
C6A C5A H5A 120.0 . .
C4A C5A H5A 120.0 . .
C5A C6A C7A 120.0 . .
C5A C6A H6A 120.0 . .
C7A C6A H6A 120.0 . .
C6A C7A C8A 120.0 . .
C6A C7A H7A 120.0 . .
C8A C7A H7A 120.0 . .
C9A C8A C7A 120.0 . .
C9A C8A H8A 120.0 . .
C7A C8A H8A 120.0 . .
C8A C9A C4A 120.0 . .
C8A C9A C10A 118.9(12) . .
C4A C9A C10A 120.6(12) . .
O2A C10A C11A 120(2) . .
O2A C10A C9A 118(2) . .
C11A C10A C9A 119.2(14) . .
C10A C11A C2A 118.5(15) . .
C10A C11A C12A 119.6(16) . .
C2A C11A C12A 120.8(17) . .
N2A C12A C11A 115.6(19) . .
N2A C12A H12C 108.4 . .
C11A C12A H12C 108.4 . .
N2A C12A H12D 108.4 . .
C11A C12A H12D 108.4 . .
H12C C12A H12D 107.5 . .
O6A C13A N2A 125.6(19) . .
O6A C13A N3A 123.8(18) . .
N2A C13A N3A 110.4(13) . .
N4A C14A N3A 115(2) . .
N4A C14A H14C 108.6 . .
N3A C14A H14C 108.6 . .
N4A C14A H14D 108.6 . .
N3A C14A H14D 108.6 . .
H14C C14A H14D 107.5 . .
O7A C15A N5A 127(2) . .
O7A C15A N4A 125(2) . .
N5A C15A N4A 108.3(14) . .
N6A C16A N5A 109(2) . .
N6A C16A C17A 101.9(13) . .
N5A C16A C17A 101.2(13) . .
N6A C16A H16A 114.3 . .
N5A C16A H16A 114.3 . .
C17A C16A H16A 114.3 . .
N7A C17A N4A 115(2) . .
N7A C17A C16A 103.6(13) . .
N4A C17A C16A 104.5(13) . .
N7A C17A H17A 111.2 . .
N4A C17A H17A 111.2 . .
C16A C17A H17A 111.2 . .
N6A C18A H18C 109.8 . .
N5A C18A H18C 109.8 3_556 .
N6A C18A H18D 109.8 . .
N5A C18A H18D 109.8 3_556 .
H18C C18A H18D 108.2 . .
O8A C19A N7A 127(2) . .
O8A C19A N6A 124.4(19) . .
N7A C19A N6A 108.2(14) . .
O8A C19A Na2 36(2) . .
N7A C19A Na2 112.3(18) . .
N6A C19A Na2 128(2) . .
N8A C20A N7A 116(2) . .
N8A C20A H20C 108.2 . .
N7A C20A H20C 108.2 . .
N8A C20A H20D 108.2 . .
N7A C20A H20D 108.2 . .
H20C C20A H20D 107.4 . .
O9A C21A N8A 123.5(18) . .
O9A C21A N1A 125.5(19) . .
N8A C21A N1A 110.4(13) . .
N8A C22A N3A 110.8(17) . .
N8A C22A C24A 111.6(18) . .
N3A C22A C24A 111.9(17) . .
N8A C22A C23A 102.6(12) . .
N3A C22A C23A 100.9(12) . .
C24A C22A C23A 118.3(18) . .
N1A C23A N2A 109.0(17) . .
N1A C23A C25A 113.2(18) . .
N2A C23A C25A 108.7(18) . .
N1A C23A C22A 103.9(12) . .
N2A C23A C22A 105.3(12) . .
C25A C23A C22A 116.2(18) . .
C22A C24A H24D 109.5 . .
C22A C24A H24E 109.5 . .
H24D C24A H24E 109.5 . .
C22A C24A H24F 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C23A C25A H25D 109.5 . .
C23A C25A H25E 109.5 . .
H25D C25A H25E 109.5 . .
C23A C25A H25F 109.5 . .
H25D C25A H25F 109.5 . .
H25E C25A H25F 109.5 . .
C27A C26A O1A 141(3) . .
C27A C26A H26C 101.8 . .
O1A C26A H26C 101.8 . .
C27A C26A H26D 101.8 . .
O1A C26A H26D 101.8 . .
H26C C26A H26D 104.7 . .
C26A C27A C28A 127(2) . .
C26A C27A H27C 105.4 . .
C28A C27A H27C 105.4 . .
C26A C27A H27D 105.4 . .
C28A C27A H27D 105.4 . .
H27C C27A H27D 106.0 . .
C27A C28A S1A 121(2) . .
C27A C28A H28C 107.2 . .
S1A C28A H28C 107.2 . .
C27A C28A H28D 107.2 . .
S1A C28A H28D 107.2 . .
H28C C28A H28D 106.8 . .
O2A C29A C30A 110(2) . .
O2A C29A H29C 109.7 . .
C30A C29A H29C 109.7 . .
O2A C29A H29D 109.7 . .
C30A C29A H29D 109.7 . .
H29C C29A H29D 108.2 . .
C29A C30A Cl1A 110(2) . .
C29A C30A H30C 109.6 . .
Cl1A C30A H30C 109.6 . .
C29A C30A H30D 109.6 . .
Cl1A C30A H30D 109.6 . .
H30C C30A H30D 108.1 . .
O34 S31 O33 119.2(8) . .
O34 S31 O35 110.3(8) . .
O33 S31 O35 106.8(7) . .
O34 S31 C58 113.0(7) . .
O33 S31 C58 103.4(6) . .
O35 S31 C58 102.7(8) . .
C33 O31 C56 113.6(10) . .
C40 O32 C59 103.2(10) . .
S31 O33 Na2 139.4(7) . .
C49 O38 Na1 126.3(10) . .
C49 O38 Na2 127.6(7) . .
Na1 O38 Na2 97.1(4) . .
C51 O39 Na2 154.6(8) . .
C51 N31 C31 124.3(7) . .
C51 N31 C53 110.7(6) . .
C31 N31 C53 124.8(7) . .
C43 N32 C42 121.1(8) . .
C43 N32 C53 109.7(7) . .
C42 N32 C53 120.9(7) . .
C43 N33 C44 120.4(7) . .
C43 N33 C52 112.2(6) . .
C44 N33 C52 124.1(8) . .
C45 N34 C44 122.9(7) . .
C45 N34 C47 112.6(6) . .
C44 N34 C47 122.2(8) . .
C48 N35 C45 118.0(12) 3_656 .
C48 N35 C46 123.3(12) 3_656 .
C45 N35 C46 112.1(6) . .
C49 N36 C46 112.5(6) . .
C49 N36 C48 120.7(7) . .
C46 N36 C48 122.2(8) . .
C49 N37 C47 112.7(6) . .
C49 N37 C50 122.3(7) . .
C47 N37 C50 121.7(7) . .
C51 N38 C50 122.0(7) . .
C51 N38 C52 111.5(6) . .
C50 N38 C52 125.4(6) . .
N31 C31 C32 112.0(8) . .
N31 C31 H31A 109.2 . .
C32 C31 H31A 109.2 . .
N31 C31 H31B 109.2 . .
C32 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
C41 C32 C33 120.8(9) . .
C41 C32 C31 120.1(9) . .
C33 C32 C31 119.0(9) . .
C34 C33 C32 119.6(10) . .
C34 C33 O31 119.2(10) . .
C32 C33 O31 120.4(10) . .
C39 C34 C33 122.5(10) . .
C39 C34 C35 116.0(10) . .
C33 C34 C35 121.5(11) . .
C36 C35 C34 123.7(13) . .
C36 C35 H35 118.1 . .
C34 C35 H35 118.1 . .
C35 C36 C37 119.7(14) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C36 C37 C38 119.4(13) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C39 C38 C37 121.0(12) . .
C39 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
C34 C39 C40 117.3(10) . .
C34 C39 C38 119.9(11) . .
C40 C39 C38 122.6(11) . .
O32 C40 C39 117.4(10) . .
O32 C40 C41 120.6(10) . .
C39 C40 C41 121.9(9) . .
C32 C41 C40 117.8(9) . .
C32 C41 C42 122.8(9) . .
C40 C41 C42 119.3(9) . .
N32 C42 C41 114.1(9) . .
N32 C42 H42A 108.7 . .
C41 C42 H42A 108.7 . .
N32 C42 H42B 108.7 . .
C41 C42 H42B 108.7 . .
H42A C42 H42B 107.6 . .
O36 C43 N33 126.0(9) . .
O36 C43 N32 123.9(10) . .
N33 C43 N32 110.1(7) . .
N34 C44 N33 114.6(8) . .
N34 C44 H44A 108.6 . .
N33 C44 H44A 108.6 . .
N34 C44 H44B 108.6 . .
N33 C44 H44B 108.6 . .
H44A C44 H44B 107.6 . .
O37 C45 N35 126.5(9) . .
O37 C45 N34 125.1(9) . .
N35 C45 N34 108.3(6) . .
N36 C46 N35 115.4(9) . .
N36 C46 C47 103.1(6) . .
N35 C46 C47 103.5(6) . .
N36 C46 H46 111.4 . .
N35 C46 H46 111.4 . .
C47 C46 H46 111.4 . .
N34 C47 N37 113.9(8) . .
N34 C47 C46 103.2(6) . .
N37 C47 C46 103.0(6) . .
N34 C47 H47 112.0 . .
N37 C47 H47 112.0 . .
C46 C47 H47 112.0 . .
N35 C48 N36 108.4(13) 3_656 .
N35 C48 H48A 110.0 3_656 .
N36 C48 H48A 110.0 . .
N35 C48 H48B 110.0 3_656 .
N36 C48 H48B 110.0 . .
H48A C48 H48B 108.4 . .
O38 C49 N37 126.2(8) . .
O38 C49 N36 125.5(8) . .
N37 C49 N36 108.3(6) . .
N38 C50 N37 114.7(7) . .
N38 C50 H50A 108.6 . .
N37 C50 H50A 108.6 . .
N38 C50 H50B 108.6 . .
N37 C50 H50B 108.6 . .
H50A C50 H50B 107.6 . .
O39 C51 N31 124.8(8) . .
O39 C51 N38 125.8(8) . .
N31 C51 N38 109.3(6) . .
N38 C52 N33 112.5(7) . .
N38 C52 C54 112.7(8) . .
N33 C52 C54 112.6(8) . .
N38 C52 C53 101.0(5) . .
N33 C52 C53 100.5(6) . .
C54 C52 C53 116.5(7) . .
N31 C53 N32 111.6(8) . .
N31 C53 C55 112.8(7) . .
N32 C53 C55 111.0(7) . .
N31 C53 C52 103.7(6) . .
N32 C53 C52 103.4(5) . .
C55 C53 C52 113.8(7) . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O31 C56 C57 109.6(11) . .
O31 C56 H56A 109.8 . .
C57 C56 H56A 109.8 . .
O31 C56 H56B 109.8 . .
C57 C56 H56B 109.8 . .
H56A C56 H56B 108.2 . .
C58 C57 C56 113.6(12) . .
C58 C57 H57A 108.8 . .
C56 C57 H57A 108.8 . .
C58 C57 H57B 108.8 . .
C56 C57 H57B 108.8 . .
H57A C57 H57B 107.7 . .
C57 C58 S31 113.5(10) . .
C57 C58 H58A 108.9 . .
S31 C58 H58A 108.9 . .
C57 C58 H58B 108.9 . .
S31 C58 H58B 108.9 . .
H58A C58 H58B 107.7 . .
C60 C59 O32 106.8(12) . .
C60 C59 H59A 110.4 . .
O32 C59 H59A 110.4 . .
C60 C59 H59B 110.4 . .
O32 C59 H59B 110.4 . .
H59A C59 H59B 108.6 . .
C59 C60 Cl3 115.3(14) . .
C59 C60 H60A 108.4 . .
Cl3 C60 H60A 108.4 . .
C59 C60 H60B 108.4 . .
Cl3 C60 H60B 108.4 . .
H60A C60 H60B 107.5 . .
O34A S31A O33A 115.7(17) . .
O34A S31A O35A 113.6(18) . .
O33A S31A O35A 107.4(16) . .
O34A S31A C58A 109.3(16) . .
O33A S31A C58A 106.4(14) . .
O35A S31A C58A 103.4(15) . .
C33A O31A C56A 116.2(19) . .
C40A O32A C59A 120(2) . .
S31A O33A Na2 144.5(17) . .
C49A O38A Na2 135.2(18) . .
C49A O38A Na1 121(2) . .
Na2 O38A Na1 98.7(8) . .
C51A O39A Na2 147.5(15) . .
C51A N31A C53A 109.9(12) . .
C51A N31A C31A 127.2(14) . .
C53A N31A C31A 122.3(14) . .
C43A N32A C42A 119.1(16) . .
C43A N32A C53A 109.0(12) . .
C42A N32A C53A 124.2(14) . .
C43A N33A C44A 119.9(14) . .
C43A N33A C52A 112.4(11) . .
C44A N33A C52A 125.6(16) . .
C45A N34A C44A 122.6(15) . .
C45A N34A C47A 113.0(11) . .
C44A N34A C47A 121.7(15) . .
C45A N35A C46A 113.3(12) . .
C49A N36A C46A 111.2(12) . .
C49A N36A C48A 121.6(16) . .
C46A N36A C48A 121.5(17) . .
C49A N37A C47A 111.9(11) . .
C49A N37A C50A 122.3(13) . .
C47A N37A C50A 123.1(14) . .
C51A N38A C50A 122.8(14) . .
C51A N38A C52A 110.2(11) . .
C50A N38A C52A 126.4(14) . .
N31A C31A C32A 111.0(16) . .
N31A C31A H31C 109.4 . .
C32A C31A H31C 109.4 . .
N31A C31A H31D 109.4 . .
C32A C31A H31D 109.4 . .
H31C C31A H31D 108.0 . .
C33A C32A C41A 121.5(14) . .
C33A C32A C31A 120.5(15) . .
C41A C32A C31A 118.0(14) . .
C32A C33A O31A 122.2(16) . .
C32A C33A C34A 119.9(14) . .
O31A C33A C34A 115.6(16) . .
C39A C34A C33A 120.4(15) . .
C39A C34A C35A 119.6(14) . .
C33A C34A C35A 120.1(15) . .
C36A C35A C34A 121.8(18) . .
C36A C35A H35A 119.1 . .
C34A C35A H35A 119.1 . .
C35A C36A C37A 118.5(19) . .
C35A C36A H36A 120.8 . .
C37A C36A H36A 120.8 . .
C36A C37A C38A 121.7(19) . .
C36A C37A H37A 119.2 . .
C38A C37A H37A 119.2 . .
C37A C38A C39A 120.7(18) . .
C37A C38A H38A 119.7 . .
C39A C38A H38A 119.7 . .
C34A C39A C38A 117.6(15) . .
C34A C39A C40A 119.3(15) . .
C38A C39A C40A 123.0(16) . .
O32A C40A C39A 114.4(16) . .
O32A C40A C41A 121.3(18) . .
C39A C40A C41A 120.6(15) . .
C32A C41A C40A 117.5(14) . .
C32A C41A C42A 121.0(15) . .
C40A C41A C42A 121.3(15) . .
N32A C42A C41A 116.9(17) . .
N32A C42A H42C 108.1 . .
C41A C42A H42C 108.1 . .
N32A C42A H42D 108.1 . .
C41A C42A H42D 108.1 . .
H42C C42A H42D 107.3 . .
O36A C43A N33A 125.5(17) . .
O36A C43A N32A 124.1(17) . .
N33A C43A N32A 110.3(12) . .
N34A C44A N33A 113.6(17) . .
N34A C44A H44C 108.8 . .
N33A C44A H44C 108.8 . .
N34A C44A H44D 108.8 . .
N33A C44A H44D 108.8 . .
H44C C44A H44D 107.7 . .
O37A C45A N35A 126.5(17) . .
O37A C45A N34A 125.7(18) . .
N35A C45A N34A 107.4(12) . .
N36A C46A N35A 112.7(18) . .
N36A C46A C47A 102.7(11) . .
N35A C46A C47A 102.1(11) . .
N36A C46A H46A 112.8 . .
N35A C46A H46A 112.8 . .
C47A C46A H46A 112.8 . .
N37A C47A N34A 113.4(17) . .
N37A C47A C46A 103.6(11) . .
N34A C47A C46A 103.3(10) . .
N37A C47A H47A 111.9 . .
N34A C47A H47A 111.9 . .
C46A C47A H47A 111.9 . .
N36A C48A H48C 107.4 . .
N35A C48A H48C 107.4 3_656 .
N36A C48A H48D 107.4 . .
N35A C48A H48D 107.4 3_656 .
H48C C48A H48D 107.0 . .
O38A C49A N37A 126.8(15) . .
O38A C49A N36A 123.4(15) . .
N37A C49A N36A 109.7(11) . .
N38A C50A N37A 116.5(16) . .
N38A C50A H50C 108.2 . .
N37A C50A H50C 108.2 . .
N38A C50A H50D 108.2 . .
N37A C50A H50D 108.2 . .
H50C C50A H50D 107.3 . .
O39A C51A N31A 122.5(15) . .
O39A C51A N38A 126.3(16) . .
N31A C51A N38A 110.8(12) . .
N38A C52A N33A 111.5(14) . .
N38A C52A C54A 111.6(15) . .
N33A C52A C54A 112.1(16) . .
N38A C52A C53A 102.4(10) . .
N33A C52A C53A 100.5(10) . .
C54A C52A C53A 117.8(14) . .
N31A C53A N32A 108.3(14) . .
N31A C53A C55A 110.5(15) . .
N32A C53A C55A 112.3(14) . .
N31A C53A C52A 104.4(10) . .
N32A C53A C52A 105.6(10) . .
C55A C53A C52A 115.1(14) . .
C52A C54A H54D 109.5 . .
C52A C54A H54E 109.5 . .
H54D C54A H54E 109.5 . .
C52A C54A H54F 109.5 . .
H54D C54A H54F 109.5 . .
H54E C54A H54F 109.5 . .
C53A C55A H55D 109.5 . .
C53A C55A H55E 109.5 . .
H55D C55A H55E 109.5 . .
C53A C55A H55F 109.5 . .
H55D C55A H55F 109.5 . .
H55E C55A H55F 109.5 . .
O31A C56A C57A 108.6(17) . .
O31A C56A H56C 110.0 . .
C57A C56A H56C 110.0 . .
O31A C56A H56D 110.0 . .
C57A C56A H56D 110.0 . .
H56C C56A H56D 108.3 . .
C58A C57A C56A 116(2) . .
C58A C57A H57C 108.4 . .
C56A C57A H57C 108.4 . .
C58A C57A H57D 108.4 . .
C56A C57A H57D 108.4 . .
H57C C57A H57D 107.4 . .
C57A C58A S31A 112.4(18) . .
C57A C58A H58C 109.1 . .
S31A C58A H58C 109.1 . .
C57A C58A H58D 109.1 . .
S31A C58A H58D 109.1 . .
H58C C58A H58D 107.9 . .
O32A C59A C60A 98.9(17) . .
O32A C59A H59C 112.0 . .
C60A C59A H59C 112.0 . .
O32A C59A H59D 112.0 . .
C60A C59A H59D 112.0 . .
H59C C59A H59D 109.7 . .
C59A C60A Cl3A 110.5(18) . .
C59A C60A H60C 109.5 . .
Cl3A C60A H60C 109.5 . .
C59A C60A H60D 109.5 . .
Cl3A C60A H60D 109.5 . .
H60C C60A H60D 108.1 . .
C61 N61 Na1 144.0(4) . .
N61 C61 C62 178.6(7) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C71 N71 Na2 167.0(8) . .
N71 C71 C72 179.2(13) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71A N71A Na2 135(4) . .
N71A C71A C72A 163(6) . .
N71A C71A Na2 27(2) . .
C72A C71A Na2 139(4) . .
C71A C72A C72A 166(7) . 3_656
C71A C72A H72D 109.5 . .
C72A C72A H72D 57.9 3_656 .
C71A C72A H72E 109.5 . .
C72A C72A H72E 81.6 3_656 .
H72D C72A H72E 109.5 . .
C71A C72A H72F 109.5 . .
C72A C72A H72F 73.0 3_656 .
H72D C72A H72F 109.5 . .
H72E C72A H72F 109.5 . .
Na1 O81 H81A 118(6) . .
Na1 O81 H81B 131(7) . .
H81A O81 H81B 95(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O3A 2.129(16) .
Na1 O81 2.230(7) .
Na1 O8 2.281(6) .
Na1 O38 2.289(13) .
Na1 O3 2.425(8) .
Na1 O9A 2.449(19) .
Na1 N61 2.454(5) .
Na1 O9 2.470(4) .
Na1 O38A 2.48(3) .
Na1 O8A 2.68(2) .
Na1 S1A 3.255(12) .
Na1 Na2 3.519(3) .
Na2 N71A 1.76(3) .
Na2 O39 2.140(7) .
Na2 O38A 2.15(2) .
Na2 O8A 2.21(4) .
Na2 O33 2.254(9) .
Na2 O8 2.367(7) .
Na2 O38 2.405(9) .
Na2 N71 2.412(8) .
Na2 O33A 2.45(2) .
Na2 O39A 2.474(16) .
Na2 C71A 2.72(3) .
Na2 C19A 3.08(3) .
Cl1 C30 1.762(6) .
S1 O4 1.436(5) .
S1 O5 1.444(5) .
S1 O3 1.461(6) .
S1 C28 1.810(6) .
O1 C3 1.390(6) .
O1 C26 1.462(7) .
O2 C10 1.391(6) .
O2 C29 1.459(7) .
O6 C13 1.231(6) .
O7 C15 1.233(6) .
O8 C19 1.231(7) .
O9 C21 1.225(6) .
N1 C21 1.370(6) .
N1 C1 1.454(7) .
N1 C23 1.461(6) .
N2 C13 1.361(6) .
N2 C23 1.454(6) .
N2 C12 1.460(7) .
N3 C13 1.365(7) .
N3 C14 1.447(7) .
N3 C22 1.476(6) .
N4 C15 1.377(6) .
N4 C14 1.443(7) .
N4 C17 1.448(7) .
N5 C15 1.353(7) .
N5 C18 1.441(11) 3_556
N5 C16 1.467(6) .
N6 C19 1.364(7) .
N6 C16 1.448(7) .
N6 C18 1.465(7) .
N7 C19 1.354(6) .
N7 C17 1.446(7) .
N7 C20 1.460(6) .
N8 C21 1.365(7) .
N8 C20 1.421(7) .
N8 C22 1.462(6) .
C1 C2 1.518(7) .
C1 H1A 0.9900 .
C1 H1AB 0.9900 .
C2 C3 1.356(7) .
C2 C11 1.430(6) .
C3 C4 1.419(7) .
C4 C9 1.426(7) .
C4 C5 1.428(7) .
C5 C6 1.377(8) .
C5 H5 0.9500 .
C6 C7 1.376(8) .
C6 H6 0.9500 .
C7 C8 1.362(8) .
C7 H7 0.9500 .
C8 C9 1.419(7) .
C8 H8 0.9500 .
C9 C10 1.406(7) .
C10 C11 1.387(6) .
C11 C12 1.521(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C16 C17 1.565(7) .
C16 H16 1.0000 .
C17 H17 1.0000 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C22 C24 1.534(7) .
C22 C23 1.542(7) .
C23 C25 1.527(6) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.470(10) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.398(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.497(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
Cl1A C30A 1.698(18) .
S1A O4A 1.356(14) .
S1A O3A 1.454(12) .
S1A O5A 1.542(15) .
S1A C28A 1.796(15) .
O1A C26A 1.411(16) .
O1A C3A 1.413(16) .
O2A C10A 1.370(16) .
O2A C29A 1.480(17) .
O6A C13A 1.227(15) .
O7A C15A 1.234(15) .
O8A C19A 1.238(15) .
O9A C21A 1.211(14) .
N1A C21A 1.371(15) .
N1A C1A 1.438(15) .
N1A C23A 1.455(15) .
N2A C13A 1.360(15) .
N2A C12A 1.455(15) .
N2A C23A 1.469(14) .
N3A C13A 1.367(15) .
N3A C14A 1.446(15) .
N3A C22A 1.480(14) .
N4A C15A 1.376(14) .
N4A C14A 1.429(15) .
N4A C17A 1.449(15) .
N5A C15A 1.350(15) .
N5A C16A 1.469(16) .
N5A C18A 1.48(5) 3_556
N6A C19A 1.365(15) .
N6A C16A 1.454(15) .
N6A C18A 1.465(15) .
N7A C19A 1.348(14) .
N7A C17A 1.444(15) .
N7A C20A 1.460(15) .
N8A C21A 1.356(15) .
N8A C20A 1.401(15) .
N8A C22A 1.464(14) .
C1A C2A 1.519(15) .
C1A H1AA 0.9900 .
C1A H1AC 0.9900 .
C2A C3A 1.379(15) .
C2A C11A 1.422(15) .
C3A C4A 1.412(14) .
C4A C5A 1.3900 .
C4A C9A 1.3900 .
C5A C6A 1.3900 .
C5A H5A 0.9500 .
C6A C7A 1.3900 .
C6A H6A 0.9500 .
C7A C8A 1.3900 .
C7A H7A 0.9500 .
C8A C9A 1.3900 .
C8A H8A 0.9500 .
C9A C10A 1.427(14) .
C10A C11A 1.421(15) .
C11A C12A 1.526(15) .
C12A H12C 0.9900 .
C12A H12D 0.9900 .
C14A H14C 0.9900 .
C14A H14D 0.9900 .
C16A C17A 1.557(15) .
C16A H16A 1.0000 .
C17A H17A 1.0000 .
C18A H18C 0.9900 .
C18A H18D 0.9900 .
C20A H20C 0.9900 .
C20A H20D 0.9900 .
C22A C24A 1.518(15) .
C22A C23A 1.542(15) .
C23A C25A 1.525(15) .
C24A H24D 0.9800 .
C24A H24E 0.9800 .
C24A H24F 0.9800 .
C25A H25D 0.9800 .
C25A H25E 0.9800 .
C25A H25F 0.9800 .
C26A C27A 1.387(17) .
C26A H26C 0.9900 .
C26A H26D 0.9900 .
C27A C28A 1.413(18) .
C27A H27C 0.9900 .
C27A H27D 0.9900 .
C28A H28C 0.9900 .
C28A H28D 0.9900 .
C29A C30A 1.509(19) .
C29A H29C 0.9900 .
C29A H29D 0.9900 .
C30A H30C 0.9900 .
C30A H30D 0.9900 .
Cl3 C60 1.660(16) .
S31 O34 1.391(11) .
S31 O33 1.420(8) .
S31 O35 1.532(11) .
S31 C58 1.805(10) .
O31 C33 1.420(11) .
O31 C56 1.443(12) .
O32 C40 1.361(11) .
O32 C59 1.560(13) .
O36 C43 1.222(9) .
O37 C45 1.231(8) .
O38 C49 1.232(8) .
O39 C51 1.212(8) .
N31 C51 1.370(9) .
N31 C31 1.442(10) .
N31 C53 1.449(9) .
N32 C43 1.370(9) .
N32 C42 1.465(10) .
N32 C53 1.468(9) .
N33 C43 1.352(9) .
N33 C44 1.455(8) .
N33 C52 1.475(8) .
N34 C45 1.369(8) .
N34 C44 1.429(8) .
N34 C47 1.441(8) .
N35 C48 1.35(2) 3_656
N35 C45 1.365(8) .
N35 C46 1.446(8) .
N36 C49 1.362(8) .
N36 C46 1.443(8) .
N36 C48 1.456(7) .
N37 C49 1.359(7) .
N37 C47 1.442(8) .
N37 C50 1.473(8) .
N38 C51 1.375(9) .
N38 C50 1.417(8) .
N38 C52 1.463(8) .
C31 C32 1.512(11) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C41 1.399(11) .
C32 C33 1.402(12) .
C33 C34 1.399(12) .
C34 C39 1.395(12) .
C34 C35 1.458(12) .
C35 C36 1.337(13) .
C35 H35 0.9500 .
C36 C37 1.382(14) .
C36 H36 0.9500 .
C37 C38 1.412(13) .
C37 H37 0.9500 .
C38 C39 1.410(12) .
C38 H38 0.9500 .
C39 C40 1.406(12) .
C40 C41 1.442(11) .
C41 C42 1.513(11) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C46 C47 1.551(8) .
C46 H46 1.0000 .
C47 H47 1.0000 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C52 C54 1.510(10) .
C52 C53 1.569(9) .
C53 C55 1.529(9) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.471(14) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.465(14) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.456(15) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
Cl3A C60A 1.704(18) .
S31A O34A 1.408(15) .
S31A O33A 1.430(14) .
S31A O35A 1.507(16) .
S31A C58A 1.802(15) .
O31A C33A 1.391(15) .
O31A C56A 1.458(16) .
O32A C40A 1.349(15) .
O32A C59A 1.506(16) .
O36A C43A 1.224(14) .
O37A C45A 1.230(13) .
O38A C49A 1.237(13) .
O39A C51A 1.193(13) .
N31A C51A 1.365(14) .
N31A C53A 1.445(13) .
N31A C31A 1.447(14) .
N32A C43A 1.365(13) .
N32A C42A 1.463(14) .
N32A C53A 1.465(13) .
N33A C43A 1.363(13) .
N33A C44A 1.445(14) .
N33A C52A 1.473(13) .
N34A C45A 1.368(13) .
N34A C44A 1.427(13) .
N34A C47A 1.445(13) .
N35A C45A 1.358(13) .
N35A C46A 1.460(13) .
N35A C48A 1.68(5) 3_656
N36A C49A 1.374(13) .
N36A C46A 1.454(13) .
N36A C48A 1.459(13) .
N37A C49A 1.339(13) .
N37A C47A 1.443(13) .
N37A C50A 1.477(13) .
N38A C51A 1.370(14) .
N38A C50A 1.385(14) .
N38A C52A 1.462(13) .
C31A C32A 1.515(15) .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C32A C33A 1.388(14) .
C32A C41A 1.408(14) .
C33A C34A 1.402(15) .
C34A C39A 1.391(14) .
C34A C35A 1.445(15) .
C35A C36A 1.355(15) .
C35A H35A 0.9500 .
C36A C37A 1.370(16) .
C36A H36A 0.9500 .
C37A C38A 1.406(16) .
C37A H37A 0.9500 .
C38A C39A 1.408(15) .
C38A H38A 0.9500 .
C39A C40A 1.420(15) .
C40A C41A 1.428(15) .
C41A C42A 1.515(15) .
C42A H42C 0.9900 .
C42A H42D 0.9900 .
C44A H44C 0.9900 .
C44A H44D 0.9900 .
C46A C47A 1.557(13) .
C46A H46A 1.0000 .
C47A H47A 1.0000 .
C48A H48C 0.9900 .
C48A H48D 0.9900 .
C50A H50C 0.9900 .
C50A H50D 0.9900 .
C52A C54A 1.515(14) .
C52A C53A 1.548(14) .
C53A C55A 1.522(14) .
C54A H54D 0.9800 .
C54A H54E 0.9800 .
C54A H54F 0.9800 .
C55A H55D 0.9800 .
C55A H55E 0.9800 .
C55A H55F 0.9800 .
C56A C57A 1.469(17) .
C56A H56C 0.9900 .
C56A H56D 0.9900 .
C57A C58A 1.435(18) .
C57A H57C 0.9900 .
C57A H57D 0.9900 .
C58A H58C 0.9900 .
C58A H58D 0.9900 .
C59A C60A 1.509(18) .
C59A H59C 0.9900 .
C59A H59D 0.9900 .
C60A H60C 0.9900 .
C60A H60D 0.9900 .
N61 C61 1.133(6) .
C61 C62 1.420(6) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
N71 C71 1.157(8) .
C71 C72 1.357(9) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
N71A C71A 1.161(13) .
C71A C72A 1.390(13) .
C72A C72A 1.54(8) 3_656
C72A H72D 0.9800 .
C72A H72E 0.9800 .
C72A H72F 0.9800 .
O81 H81A 0.89(2) .
O81 H81B 0.89(2) .
