#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/10/4111029.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_4111029
loop_
_publ_author_name
'Pritam Mukhopadhyay'
'Peter Y. Zavalij'
'Lyle Isaacs'
_publ_section_title
;
 High Fidelity Kinetic Self-Sorting in Multi-Component Systems Based on
 Guests with Multiple Binding Epitopes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14093
_journal_page_last               14102
_journal_paper_doi               10.1021/ja063390j
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
'(C36 H36 N24 O12), (C6H16N2), Cl2, 18.05(H2O)'
_chemical_formula_sum            'C42 H88.1 Cl2 N26 O30.05'
_chemical_formula_weight         1507.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.8890(10)
_cell_angle_beta                 85.7770(10)
_cell_angle_gamma                89.9560(10)
_cell_formula_units_Z            3
_cell_length_a                   15.3431(9)
_cell_length_b                   16.0318(9)
_cell_length_c                   21.0821(12)
_cell_measurement_temperature    173(2)
_cell_volume                     4854.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73307
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.209
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             2390
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1791
_refine_ls_number_reflns         22163
_refine_ls_number_restraints     274
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0157P)²+5.2100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                17060
_reflns_number_total             22163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063390jsi20060515_071702.cif
_cod_data_source_block           1200b
_cod_original_cell_volume        4854.7(5)
_cod_original_formula_sum        'C42 H88.10 N26 O30.05 Cl2'
_cod_database_code               4111029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1A N 0.48295(12) 0.62932(13) 0.36712(8) 0.0414(4) Uani 1 1 d .
H1A H 0.5148 0.6734 0.3732 0.072(10) Uiso 1 1 calc R
H2A H 0.4284 0.6487 0.3564 0.070(9) Uiso 1 1 calc R
H3A H 0.5096 0.6139 0.3329 0.066(8) Uiso 1 1 calc R
C1A C 0.47651(14) 0.54993(14) 0.43121(9) 0.0365(5) Uani 1 1 d .
H4A H 0.4351 0.5054 0.4255 0.040(6) Uiso 1 1 calc R
C2A C 0.44121(15) 0.57434(15) 0.49155(10) 0.0400(5) Uani 1 1 d .
H5A H 0.3825 0.5996 0.4833 0.045(6) Uiso 1 1 calc R
H6A H 0.4801 0.6201 0.4972 0.053(7) Uiso 1 1 calc R
C3A C 0.56469(14) 0.50763(15) 0.44380(10) 0.0392(5) Uani 1 1 d .
H7A H 0.6073 0.5513 0.4481 0.053(7) Uiso 1 1 calc R
H8A H 0.5858 0.4902 0.4048 0.052(7) Uiso 1 1 calc R
N1B N 0.05285(10) 0.68038(10) 0.97718(8) 0.0301(3) Uani 1 1 d .
H1B H 0.0871 0.6671 1.0126 0.045(7) Uiso 1 1 calc R
H2B H 0.0101 0.7174 0.9824 0.052(7) Uiso 1 1 calc R
H3B H 0.0861 0.7076 0.9378 0.043(6) Uiso 1 1 calc R
C1B C 0.01221(12) 0.59654(12) 0.97504(9) 0.0274(4) Uani 1 1 d .
H4B H -0.0265 0.6122 0.9367 0.028(5) Uiso 1 1 calc R
C2B C -0.04286(12) 0.54832(12) 1.04067(9) 0.0287(4) Uani 1 1 d .
H5B H -0.0898 0.5874 1.0477 0.033(5) Uiso 1 1 calc R
H6B H -0.0058 0.5339 1.0793 0.021(5) Uiso 1 1 calc R
C3B C 0.08324(12) 0.53719(12) 0.96238(10) 0.0288(4) Uani 1 1 d .
H7B H 0.1233 0.5225 0.9992 0.034(5) Uiso 1 1 calc R
H8B H 0.1176 0.5689 0.9191 0.039(6) Uiso 1 1 calc R
N1C N 0.38831(11) 0.14822(11) 0.98460(9) 0.0346(4) Uani 1 1 d .
H1C H 0.4137 0.1681 1.0146 0.059(8) Uiso 1 1 calc R
H2C H 0.3304 0.1369 0.9975 0.067(9) Uiso 1 1 calc R
H3C H 0.3949 0.1904 0.9425 0.044(6) Uiso 1 1 calc R
C1C C 0.43102(12) 0.06460(12) 0.98327(10) 0.0299(4) Uani 1 1 d .
H4C H 0.3961 0.0384 0.9562 0.034(6) Uiso 1 1 calc R
C2C C 0.43257(12) -0.00265(12) 1.05398(9) 0.0308(4) Uani 1 1 d .
H5C H 0.3720 -0.0178 1.0746 0.034(5) Uiso 1 1 calc R
H6C H 0.4643 0.0231 1.0824 0.027(5) Uiso 1 1 calc R
C3C C 0.52242(12) 0.08658(12) 0.94846(10) 0.0309(4) Uani 1 1 d .
H7C H 0.5573 0.1153 0.9733 0.032(5) Uiso 1 1 calc R
H8C H 0.5191 0.1289 0.9018 0.038(6) Uiso 1 1 calc R
N10A N 0.29937(15) 0.74696(16) 0.47049(10) 0.0625(7) Uani 1 1 d .
C11A C 0.2904(2) 0.75002(19) 0.53868(12) 0.0675(9) Uani 1 1 d .
H11A H 0.2447 0.7926 0.5432 0.071(8) Uiso 1 1 calc R
N12A N 0.27823(16) 0.66482(15) 0.59275(10) 0.0602(6) Uani 1 1 d .
C13A C 0.37901(19) 0.77991(16) 0.43764(12) 0.0560(7) Uani 1 1 d .
O13A O 0.40149(13) 0.79106(11) 0.37810(8) 0.0582(5) Uani 1 1 d .
C14A C 0.34807(19) 0.64395(17) 0.63141(11) 0.0540(7) Uani 1 1 d .
O14A O 0.35118(12) 0.57965(11) 0.68338(8) 0.0561(5) Uani 1 1 d .
N15A N 0.42955(18) 0.79748(14) 0.48225(10) 0.0607(6) Uani 1 1 d .
C16A C 0.3823(2) 0.78144(17) 0.54790(12) 0.0660(9) Uani 1 1 d .
H16A H 0.3797 0.8365 0.5600 0.071(9) Uiso 1 1 calc R
N17A N 0.41308(16) 0.70644(14) 0.60252(10) 0.0572(6) Uani 1 1 d .
C18A C 0.5163(2) 0.83551(18) 0.46294(13) 0.0687(8) Uani 1 1 d .
H17A H 0.5232 0.8829 0.4825 0.073(9) Uiso 1 1 calc R
H18A H 0.5232 0.8637 0.4130 0.068(8) Uiso 1 1 calc R
C19A C 0.4905(2) 0.71006(18) 0.63662(12) 0.0628(8) Uani 1 1 d .
H19A H 0.4821 0.6688 0.6840 0.065(8) Uiso 1 1 calc R
H20A H 0.4982 0.7708 0.6377 0.075(9) Uiso 1 1 calc R
N20A N 0.58555(17) 0.77258(15) 0.48416(10) 0.0605(6) Uani 1 1 d .
C21A C 0.6215(2) 0.75103(19) 0.54945(13) 0.0636(8) Uani 1 1 d .
H21A H 0.6353 0.8056 0.5599 0.074(9) Uiso 1 1 calc R
N22A N 0.56914(16) 0.68697(14) 0.60454(10) 0.0568(6) Uani 1 1 d .
C23A C 0.63453(19) 0.74072(17) 0.44126(12) 0.0548(6) Uani 1 1 d .
O23A O 0.61943(12) 0.75030(12) 0.38269(8) 0.0576(5) Uani 1 1 d .
C24A C 0.61212(17) 0.61015(18) 0.63265(11) 0.0511(6) Uani 1 1 d .
O24A O 0.58468(12) 0.54689(12) 0.68178(8) 0.0552(4) Uani 1 1 d .
N25A N 0.70249(15) 0.69502(16) 0.47446(10) 0.0573(6) Uani 1 1 d .
C26A C 0.7045(2) 0.7002(2) 0.54204(12) 0.0647(8) Uani 1 1 d .
H26A H 0.7586 0.7318 0.5466 0.074(9) Uiso 1 1 calc R
N27A N 0.69039(15) 0.61534(16) 0.59619(10) 0.0593(6) Uani 1 1 d .
C28A C 0.77878(18) 0.6729(2) 0.43906(13) 0.0652(8) Uani 1 1 d .
H27A H 0.7758 0.7037 0.3898 0.066(8) Uiso 1 1 calc R
H28A H 0.8318 0.6956 0.4525 0.074(9) Uiso 1 1 calc R
C29A C 0.75694(18) 0.5491(2) 0.61509(12) 0.0642(8) Uani 1 1 d .
H29A H 0.8138 0.5796 0.6130 0.066(8) Uiso 1 1 calc R
H30A H 0.7428 0.5100 0.6626 0.056(7) Uiso 1 1 calc R
N30A N 0.78750(13) 0.57896(17) 0.45194(9) 0.0581(6) Uani 1 1 d .
C31A C 0.82447(16) 0.5185(2) 0.51155(12) 0.0647(8) Uani 1 1 d .
H31A H 0.8827 0.5407 0.5183 0.064(8) Uiso 1 1 calc R
N32A N 0.76604(13) 0.49495(17) 0.57308(10) 0.0588(6) Uani 1 1 d .
C33A C 0.77660(14) 0.5401(2) 0.40448(11) 0.0540(7) Uani 1 1 d .
O33A O 0.75404(11) 0.57746(13) 0.34733(7) 0.0553(5) Uani 1 1 d .
C34A C 0.74511(15) 0.4058(2) 0.59786(11) 0.0579(7) Uani 1 1 d .
O34A O 0.70093(11) 0.36675(13) 0.65095(8) 0.0600(5) Uani 1 1 d .
N35A N 0.79476(13) 0.45177(17) 0.43203(9) 0.0578(6) Uani 1 1 d .
C36A C 0.83199(16) 0.4310(2) 0.49687(12) 0.0666(9) Uani 1 1 d .
H36A H 0.8942 0.4129 0.4944 0.067(8) Uiso 1 1 calc R
N37A N 0.78060(14) 0.36752(17) 0.55333(10) 0.0640(7) Uani 1 1 d .
C38A C 0.79777(18) 0.3931(2) 0.39352(12) 0.0682(9) Uani 1 1 d .
H37A H 0.8504 0.3565 0.4037 0.071(9) Uiso 1 1 calc R
H38A H 0.8035 0.4292 0.3447 0.055(7) Uiso 1 1 calc R
C39A C 0.77054(19) 0.2740(2) 0.56387(13) 0.0712(10) Uani 1 1 d .
H39A H 0.8260 0.2531 0.5482 0.077(9) Uiso 1 1 calc R
H40A H 0.7598 0.2410 0.6131 0.061(8) Uiso 1 1 calc R
N10B N -0.14520(10) 0.66321(10) 0.13386(7) 0.0268(3) Uani 1 1 d .
C11B C -0.17829(12) 0.58937(11) 0.19286(9) 0.0261(4) Uani 1 1 d .
H11B H -0.2208 0.6093 0.2227 0.031(5) Uiso 1 1 calc R
N12B N -0.21283(10) 0.51455(10) 0.17829(8) 0.0280(3) Uani 1 1 d .
C13B C -0.05652(12) 0.67585(11) 0.13121(9) 0.0263(4) Uani 1 1 d .
O13B O -0.01257(9) 0.73535(8) 0.08842(7) 0.0321(3) Uani 1 1 d .
C14B C -0.16557(12) 0.43972(12) 0.20347(9) 0.0273(4) Uani 1 1 d .
O14B O -0.18407(9) 0.36603(8) 0.20241(7) 0.0344(3) Uani 1 1 d .
N15B N -0.02514(10) 0.60973(10) 0.18434(8) 0.0273(3) Uani 1 1 d .
C16B C -0.09412(11) 0.55259(11) 0.22898(9) 0.0263(4) Uani 1 1 d .
H16B H -0.0963 0.5562 0.2755 0.026(5) Uiso 1 1 calc R
N17B N -0.09453(10) 0.46111(10) 0.23104(8) 0.0284(3) Uani 1 1 d .
C18B C 0.06574(12) 0.60707(12) 0.19867(9) 0.0278(4) Uani 1 1 d .
H17B H 0.0690 0.5932 0.2480 0.024(5) Uiso 1 1 calc R
H18B H 0.0932 0.6667 0.1751 0.030(5) Uiso 1 1 calc R
C19B C -0.03320(12) 0.39503(12) 0.26522(9) 0.0301(4) Uani 1 1 d .
H19B H -0.0619 0.3355 0.2795 0.037(6) Uiso 1 1 calc R
H20B H -0.0179 0.4058 0.3066 0.030(5) Uiso 1 1 calc R
N20B N 0.11513(10) 0.54224(10) 0.17804(8) 0.0277(3) Uani 1 1 d .
C21B C 0.12196(11) 0.45052(11) 0.22111(9) 0.0255(4) Uani 1 1 d .
H21B H 0.1379 0.4452 0.2675 0.023(5) Uiso 1 1 calc R
N22B N 0.04638(10) 0.39557(10) 0.22346(8) 0.0293(3) Uani 1 1 d .
C23B C 0.17144(11) 0.56425(12) 0.12126(9) 0.0257(4) Uani 1 1 d .
O23B O 0.17998(8) 0.63829(8) 0.07726(7) 0.0304(3) Uani 1 1 d .
C24B C 0.06594(12) 0.32895(12) 0.19833(9) 0.0277(4) Uani 1 1 d .
O24B O 0.01610(9) 0.26928(9) 0.19884(7) 0.0364(3) Uani 1 1 d .
N25B N 0.21547(10) 0.49023(9) 0.12051(7) 0.0255(3) Uani 1 1 d .
C26B C 0.19439(11) 0.41506(11) 0.18229(9) 0.0250(3) Uani 1 1 d .
H26B H 0.2465 0.3956 0.2091 0.025(5) Uiso 1 1 calc R
N27B N 0.15098(10) 0.34169(10) 0.17162(8) 0.0271(3) Uani 1 1 d .
C28B C 0.29782(11) 0.49675(12) 0.07983(9) 0.0270(4) Uani 1 1 d .
H27B H 0.3163 0.5601 0.0592 0.027(5) Uiso 1 1 calc R
H28B H 0.3431 0.4656 0.1099 0.031(5) Uiso 1 1 calc R
C29B C 0.19625(12) 0.28119(11) 0.14405(9) 0.0276(4) Uani 1 1 d .
H29B H 0.1608 0.2255 0.1564 0.026(5) Uiso 1 1 calc R
H30B H 0.2525 0.2662 0.1649 0.029(5) Uiso 1 1 calc R
N30B N 0.29302(10) 0.45963(10) 0.02687(7) 0.0262(3) Uani 1 1 d .
C31B C 0.29458(11) 0.36540(11) 0.03797(9) 0.0257(4) Uani 1 1 d .
H31B H 0.3466 0.3370 0.0620 0.027(5) Uiso 1 1 calc R
N32B N 0.21347(10) 0.31713(9) 0.07042(7) 0.0253(3) Uani 1 1 d .
C33B C 0.29369(11) 0.51049(12) -0.04019(9) 0.0257(4) Uani 1 1 d .
O33B O 0.29778(9) 0.59167(8) -0.06339(7) 0.0320(3) Uani 1 1 d .
C34B C 0.17664(11) 0.27810(11) 0.03007(9) 0.0259(4) Uani 1 1 d .
O34B O 0.11108(8) 0.22957(8) 0.04636(7) 0.0305(3) Uani 1 1 d .
N35B N 0.28827(10) 0.45460(10) -0.07657(7) 0.0276(3) Uani 1 1 d .
C36B C 0.29738(11) 0.36210(11) -0.03493(9) 0.0263(4) Uani 1 1 d .
H36B H 0.3538 0.3381 -0.0473 0.029(5) Uiso 1 1 calc R
N37B N 0.22401(10) 0.30337(10) -0.03162(7) 0.0274(3) Uani 1 1 d .
C38B C 0.29575(12) 0.48589(12) -0.15006(9) 0.0286(4) Uani 1 1 d .
H37B H 0.3210 0.5471 -0.1673 0.033(5) Uiso 1 1 calc R
H38B H 0.3365 0.4477 -0.1656 0.027(5) Uiso 1 1 calc R
C39B C 0.19993(12) 0.27574(12) -0.08707(9) 0.0285(4) Uani 1 1 d .
H39B H 0.2541 0.2677 -0.1127 0.032(5) Uiso 1 1 calc R
H40B H 0.1689 0.2173 -0.0677 0.029(5) Uiso 1 1 calc R
N10C N 0.26126(11) -0.00738(10) 0.17511(8) 0.0333(4) Uani 1 1 d .
C11C C 0.29326(13) -0.07708(12) 0.23227(10) 0.0330(4) Uani 1 1 d .
H11C H 0.2488 -0.0955 0.2720 0.035(6) Uiso 1 1 calc R
N12C N 0.32809(11) -0.15331(10) 0.21769(8) 0.0338(4) Uani 1 1 d .
C13C C 0.30989(13) 0.06981(12) 0.15708(10) 0.0310(4) Uani 1 1 d .
O13C O 0.29694(9) 0.13892(8) 0.11092(7) 0.0352(3) Uani 1 1 d .
C14C C 0.41558(14) -0.16247(12) 0.22663(9) 0.0333(4) Uani 1 1 d .
O14C O 0.45909(10) -0.22638(9) 0.22646(7) 0.0395(3) Uani 1 1 d .
N15C N 0.37579(11) 0.05700(10) 0.19927(8) 0.0322(3) Uani 1 1 d .
C16C C 0.37556(13) -0.03282(12) 0.24749(9) 0.0321(4) Uani 1 1 d .
H16C H 0.3717 -0.0337 0.2953 0.033(5) Uiso 1 1 calc R
N17C N 0.44653(11) -0.08674(10) 0.23477(8) 0.0336(4) Uani 1 1 d .
C18C C 0.43840(13) 0.12658(12) 0.19401(10) 0.0330(4) Uani 1 1 d .
H17C H 0.4505 0.1236 0.2402 0.036(6) Uiso 1 1 calc R
H18C H 0.4122 0.1848 0.1715 0.034(5) Uiso 1 1 calc R
C19C C 0.53360(14) -0.08118(13) 0.25511(10) 0.0372(4) Uani 1 1 d .
H19C H 0.5591 -0.1409 0.2683 0.039(6) Uiso 1 1 calc R
H20C H 0.5297 -0.0628 0.2955 0.037(6) Uiso 1 1 calc R
N20C N 0.52065(11) 0.12192(10) 0.15663(8) 0.0307(3) Uani 1 1 d .
C21C C 0.59446(13) 0.07523(12) 0.19033(10) 0.0330(4) Uani 1 1 d .
H21C H 0.6037 0.0883 0.2325 0.035(6) Uiso 1 1 calc R
N22C N 0.59161(12) -0.01918(11) 0.20250(8) 0.0368(4) Uani 1 1 d .
C23C C 0.54532(13) 0.18216(12) 0.09397(9) 0.0294(4) Uani 1 1 d .
O23C O 0.49655(9) 0.23365(8) 0.05603(7) 0.0339(3) Uani 1 1 d .
C24C C 0.65419(13) -0.04405(12) 0.16370(10) 0.0325(4) Uani 1 1 d .
O24C O 0.66676(10) -0.11977(9) 0.16398(8) 0.0402(3) Uani 1 1 d .
N25C N 0.63238(11) 0.17365(10) 0.07975(8) 0.0311(3) Uani 1 1 d .
C26C C 0.67213(13) 0.10968(12) 0.13617(9) 0.0318(4) Uani 1 1 d .
H26C H 0.7198 0.1374 0.1527 0.030(5) Uiso 1 1 calc R
N27C N 0.70051(10) 0.03051(10) 0.12266(8) 0.0321(3) Uani 1 1 d .
C28C C 0.68324(13) 0.23609(12) 0.02257(9) 0.0311(4) Uani 1 1 d .
H27C H 0.7351 0.2565 0.0390 0.037(6) Uiso 1 1 calc R
H28C H 0.6476 0.2886 0.0019 0.030(5) Uiso 1 1 calc R
C29C C 0.78510(13) 0.02663(13) 0.08845(10) 0.0336(4) Uani 1 1 d .
H29C H 0.8281 0.0623 0.1018 0.031(5) Uiso 1 1 calc R
H30C H 0.8042 -0.0357 0.1040 0.039(6) Uiso 1 1 calc R
N30C N 0.71205(10) 0.19889(10) -0.02906(8) 0.0282(3) Uani 1 1 d .
C31C C 0.79302(12) 0.15164(12) -0.02731(10) 0.0302(4) Uani 1 1 d .
H31C H 0.8426 0.1831 -0.0161 0.030(5) Uiso 1 1 calc R
N32C N 0.78591(11) 0.05869(10) 0.01532(8) 0.0324(3) Uani 1 1 d .
C33C C 0.68692(12) 0.23503(12) -0.09370(9) 0.0295(4) Uani 1 1 d .
O33C O 0.62762(9) 0.28736(9) -0.11086(7) 0.0346(3) Uani 1 1 d .
C34C C 0.78957(12) 0.00350(12) -0.02176(10) 0.0320(4) Uani 1 1 d .
O34C O 0.78562(9) -0.07782(9) 0.00161(7) 0.0382(3) Uani 1 1 d .
N35C N 0.73889(11) 0.20316(10) -0.13537(8) 0.0331(4) Uani 1 1 d .
C36C C 0.80726(13) 0.14806(12) -0.10013(10) 0.0319(4) Uani 1 1 d .
H36C H 0.8666 0.1719 -0.1216 0.034(6) Uiso 1 1 calc R
N37C N 0.79762(11) 0.05394(10) -0.08898(8) 0.0332(4) Uani 1 1 d .
C38C C 0.72475(15) 0.22110(12) -0.20634(10) 0.0362(4) Uani 1 1 d .
H37C H 0.6958 0.2789 -0.2241 0.044(6) Uiso 1 1 calc R
H38C H 0.7822 0.2264 -0.2323 0.046(6) Uiso 1 1 calc R
C39C C 0.81502(13) 0.01507(13) -0.14137(11) 0.0354(4) Uani 1 1 d .
H39C H 0.8601 0.0521 -0.1754 0.038(6) Uiso 1 1 calc R
H40C H 0.8390 -0.0447 -0.1208 0.040(6) Uiso 1 1 calc R
Cl1 Cl -0.01196(9) 0.4840(3) 0.61829(6) 0.0783(8) Uani 0.722(6) 1 d P
Cl2 Cl -0.0097(4) 0.4342(8) 0.6216(3) 0.0783(8) Uani 0.206(5) 1 d P
Cl3 Cl 0.14046(8) 0.24568(8) 0.35324(5) 0.0745(4) Uani 0.726(3) 1 d P
Cl4 Cl 0.56540(13) 0.94238(8) 0.61919(6) 0.0750(6) Uani 0.726(5) 1 d P
Cl5 Cl 0.0456(10) 0.9879(11) 0.2822(7) 0.200(8) Uani 0.148(5) 1 d P
Cl6 Cl 0.55909(18) 0.71275(13) 0.13159(11) 0.0752(9) Uani 0.472(4) 1 d P
O1W O 1.01101(13) 0.90023(13) 0.94935(13) 0.0707(6) Uani 1 1 d D
H11 H 0.9577(16) 0.871(2) 0.9582(19) 0.107(13) Uiso 1 1 d D
H12 H 1.004(3) 0.9599(13) 0.938(2) 0.133(16) Uiso 1 1 d D
O2W O 0.42305(16) 0.41829(15) 0.73356(9) 0.0728(7) Uani 1 1 d D
H21 H 0.3845(11) 0.3762(11) 0.7300(9) 0.012(5) Uiso 1 1 d D
H22 H 0.393(3) 0.4716(18) 0.714(2) 0.18(2) Uiso 1 1 d D
O3W O 0.38484(15) 0.71869(14) 0.81635(10) 0.0691(6) Uani 1 1 d D
H31 H 0.356(2) 0.6793(19) 0.8520(12) 0.095(12) Uiso 1 1 d D
H32 H 0.357(2) 0.735(3) 0.7784(13) 0.115 Uiso 1 1 d D
O4W O 0.68844(16) 0.44702(14) 0.78501(10) 0.0723(6) Uani 1 1 d D
H41 H 0.645(2) 0.473(3) 0.7559(19) 0.149(18) Uiso 1 1 d D
H42 H 0.660(3) 0.396(2) 0.8168(18) 0.156(19) Uiso 1 1 d D
O5W O 0.49340(14) 0.42573(14) 0.97744(14) 0.0793(7) Uani 1 1 d D
H51 H 0.500(3) 0.445(2) 1.0144(14) 0.100(15) Uiso 1 1 d D
H52 H 0.508(3) 0.3673(14) 0.9958(18) 0.121 Uiso 1 1 d D
O6W O 0.55877(17) 0.65770(15) 0.81225(11) 0.0745(6) Uani 1 1 d D
H61 H 0.5411(19) 0.6044(13) 0.8140(16) 0.079(11) Uiso 1 1 d D
H62 H 0.5079(15) 0.687(2) 0.8051(18) 0.019(10) Uiso 0.50 1 d PD
H63 H 0.597(2) 0.688(2) 0.7767(17) 0.034(12) Uiso 0.50 1 d PD
O7W O 0.00972(17) 0.08045(15) 0.90857(17) 0.0835(7) Uani 1 1 d D
H71 H 0.025(4) 0.116(3) 0.8643(13) 0.18(3) Uiso 1 1 d D
H72 H 0.013(4) 0.112(3) 0.938(2) 0.20(3) Uiso 1 1 d D
O8W O 0.32744(18) 0.23356(18) 0.29475(12) 0.0815(7) Uani 1 1 d D
H81 H 0.2801(10) 0.2427(12) 0.3086(9) 0.012(5) Uiso 1 1 d D
H82 H 0.353(2) 0.1864(17) 0.3196(16) 0.091(12) Uiso 1 1 d D
O9W O 0.69884(18) 0.20942(18) 0.30286(14) 0.0919(8) Uani 1 1 d D
H91 H 0.7584(13) 0.211(3) 0.305(2) 0.110 Uiso 1 1 d D
H92 H 0.673(2) 0.1559(17) 0.308(2) 0.110 Uiso 1 1 d D
O10W O 0.50968(17) 0.4813(2) 0.83892(16) 0.1026(9) Uani 1 1 d D
H101 H 0.4990(16) 0.4390(14) 0.8869(9) 0.043(7) Uiso 1 1 d D
H102 H 0.4854(17) 0.4649(17) 0.8093(11) 0.052 Uiso 1 1 d D
O11W O 0.84264(11) 0.23659(11) 0.14037(8) 0.0445(4) Uani 1 1 d D
H111 H 0.834(2) 0.2783(17) 0.1594(16) 0.092(11) Uiso 1 1 d D
H112 H 0.875(2) 0.1925(18) 0.1640(17) 0.106(13) Uiso 1 1 d D
O12W O 0.0275(3) 0.3143(3) 0.4573(2) 0.1550(15) Uani 1 1 d DU
H121 H -0.0178(14) 0.2744(15) 0.4449(12) 0.047(7) Uiso 1 1 d D
H122 H 0.072(2) 0.293(3) 0.432(3) 0.09(3) Uiso 0.50 1 d PD
H123 H 0.021(3) 0.3729(15) 0.428(2) 0.048(15) Uiso 0.50 1 d PD
O13W O 0.0883(6) 0.1854(5) 0.7834(3) 0.224(4) Uani 0.831(8) 1 d PDU
H131 H 0.0854(17) 0.1229(14) 0.7788(14) 0.037(7) Uiso 0.831(8) 1 d PD
H132 H 0.0340(12) 0.2015(16) 0.7858(14) 0.013(6) Uiso 0.831(8) 1 d PD
O14W O 0.3689(6) 0.9621(3) 0.6358(3) 0.0929(18) Uani 0.690(14) 1 d PDU
H141 H 0.354(2) 0.962(2) 0.5965(12) 0.039(10) Uiso 0.690(14) 1 d PD
H142 H 0.333(3) 0.997(3) 0.650(2) 0.10(2) Uiso 0.690(14) 1 d PD
O15W O 0.3050(6) -0.0043(6) 0.5102(6) 0.187(6) Uani 0.558(11) 1 d PDU
H151 H 0.287(2) 0.0483(19) 0.5190(18) 0.022(9) Uiso 0.558(11) 1 d PD
H152 H 0.351(2) 0.009(3) 0.4775(18) 0.035(12) Uiso 0.558(11) 1 d PD
O16W O 0.0358(3) 0.9034(3) 0.8143(2) 0.1043(18) Uani 0.746(8) 1 d PDU
H161 H -0.0279(12) 0.9081(15) 0.8007(11) 0.009(5) Uiso 0.746(8) 1 d PD
H162 H 0.024(3) 0.902(4) 0.8591(14) 0.13(2) Uiso 0.746(8) 1 d PD
O17W O 0.8866(3) 0.1662(3) 0.3095(2) 0.1077(19) Uani 0.741(8) 1 d PDU
H171 H 0.862(2) 0.174(2) 0.3504(14) 0.057(12) Uiso 0.741(8) 1 d PD
H172 H 0.846(3) 0.132(3) 0.299(2) 0.088(18) Uiso 0.741(8) 1 d PD
O18W O 0.1105(8) 1.0910(4) 0.2659(4) 0.145(4) Uani 0.599(18) 1 d PU
O19W O 0.1625(5) 0.0915(5) 0.4929(4) 0.215(6) Uani 0.620(12) 1 d PU
O20W O 0.0785(6) 0.8175(9) 0.2842(5) 0.172(7) Uani 0.54(2) 1 d PU
O21W O 0.2297(6) 0.2452(3) 0.7499(2) 0.099(3) Uani 0.608(13) 1 d PU
O22W O -0.0027(9) 0.3182(11) 0.6071(12) 0.256(9) Uani 0.55(3) 1 d PU
O23W O 0.2553(10) 0.0899(6) 0.5842(7) 0.277(9) Uani 0.585(17) 1 d PU
O24W O 0.1110(8) 0.9096(7) 0.4748(6) 0.255(8) Uani 0.542(14) 1 d PU
O25W O 0.0620(6) 0.7449(11) 0.2933(8) 0.221(6) Uani 0.64(2) 1 d PU
O26W O 0.0076(8) 0.2912(11) 0.5615(12) 0.160(10) Uani 0.39(3) 1 d PU
O27W O 0.0782(6) 0.8127(7) 0.5769(6) 0.289(8) Uani 0.662(14) 1 d PU
O28W O 0.2589(9) 0.9514(6) 0.4411(9) 0.209(10) Uani 0.472(17) 1 d PU
O29W O 0.3024(6) 0.2752(4) 0.7486(2) 0.089(3) Uani 0.499(12) 1 d PU
O30W O 0.1973(11) 1.0164(14) 0.7421(7) 0.242(10) Uani 0.50(2) 1 d PU
O31W O -0.0082(8) 0.1931(11) 0.5890(7) 0.174(8) Uani 0.394(14) 1 d PU
O32W O 0.2318(8) 0.9623(8) 0.3750(8) 0.135(6) Uani 0.381(15) 1 d PU
O33W O 0.2646(9) 1.0731(6) 0.6947(6) 0.151(6) Uani 0.360(12) 1 d PU
O34W O 0.4347(15) 0.9478(5) 0.6286(4) 0.085(5) Uani 0.310(14) 1 d PU
O35W O 0.0604(12) 0.0290(16) 0.6045(9) 0.251(13) Uani 0.338(16) 1 d PU
O36W O 0.0897(9) 0.8888(10) 0.3352(7) 0.139(8) Uani 0.328(14) 1 d PU
O37W O 0.076(3) 0.126(2) 0.6024(14) 0.26(2) Uani 0.24(2) 1 d PU
O38W O 0.616(2) 0.9489(15) 0.6057(12) 0.208(11) Uani 0.274(5) 1 d PU
O39W O 0.1499(13) 0.9314(8) 0.3600(7) 0.114(9) Uani 0.257(15) 1 d PU
O40W O 0.1275(19) 1.0581(10) 0.7332(12) 0.226(13) Uani 0.328(18) 1 d PU
O41W O 0.6041(13) 0.7283(9) 0.1552(8) 0.060(6) Uani 0.143(9) 1 d PU
O42W O 0.1224(11) 0.2677(13) 0.7315(10) 0.104(8) Uani 0.169(8) 1 d PU
O43W O 0.170(3) 0.1271(16) 0.5746(16) 0.173(18) Uani 0.186(18) 1 d PU
O44W O 0.1306(16) 0.9306(13) 0.7673(10) 0.168(12) Uani 0.220(12) 1 d PU
O45W O 0.1829(16) 1.0829(10) 0.2887(8) 0.162(9) Uani 0.366(18) 1 d PU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1A N1A H1A 109.5 . .
C1A N1A H2A 109.5 . .
H1A N1A H2A 109.5 . .
C1A N1A H3A 109.5 . .
H1A N1A H3A 109.5 . .
H2A N1A H3A 109.5 . .
N1A C1A C3A 110.32(17) . .
N1A C1A C2A 111.54(17) . .
C3A C1A C2A 110.50(17) . .
N1A C1A H4A 108.1 . .
C3A C1A H4A 108.1 . .
C2A C1A H4A 108.1 . .
C1A C2A C3A 110.53(17) . 2_666
C1A C2A H5A 109.5 . .
C3A C2A H5A 109.5 2_666 .
C1A C2A H6A 109.5 . .
C3A C2A H6A 109.5 2_666 .
H5A C2A H6A 108.1 . .
C1A C3A C2A 110.88(17) . 2_666
C1A C3A H7A 109.5 . .
C2A C3A H7A 109.5 2_666 .
C1A C3A H8A 109.5 . .
C2A C3A H8A 109.5 2_666 .
H7A C3A H8A 108.1 . .
C1B N1B H1B 109.5 . .
C1B N1B H2B 109.5 . .
H1B N1B H2B 109.5 . .
C1B N1B H3B 109.5 . .
H1B N1B H3B 109.5 . .
H2B N1B H3B 109.5 . .
N1B C1B C3B 109.50(15) . .
N1B C1B C2B 110.97(14) . .
C3B C1B C2B 110.52(15) . .
N1B C1B H4B 108.6 . .
C3B C1B H4B 108.6 . .
C2B C1B H4B 108.6 . .
C1B C2B C3B 110.14(15) . 2_567
C1B C2B H5B 109.6 . .
C3B C2B H5B 109.6 2_567 .
C1B C2B H6B 109.6 . .
C3B C2B H6B 109.6 2_567 .
H5B C2B H6B 108.1 . .
C1B C3B C2B 110.21(15) . 2_567
C1B C3B H7B 109.6 . .
C2B C3B H7B 109.6 2_567 .
C1B C3B H8B 109.6 . .
C2B C3B H8B 109.6 2_567 .
H7B C3B H8B 108.1 . .
C1C N1C H1C 109.5 . .
C1C N1C H2C 109.5 . .
H1C N1C H2C 109.5 . .
C1C N1C H3C 109.5 . .
H1C N1C H3C 109.5 . .
H2C N1C H3C 109.5 . .
N1C C1C C2C 111.03(15) . .
N1C C1C C3C 109.59(15) . .
C2C C1C C3C 111.39(15) . .
N1C C1C H4C 108.2 . .
C2C C1C H4C 108.2 . .
C3C C1C H4C 108.2 . .
C1C C2C C3C 110.15(15) . 2_657
C1C C2C H5C 109.6 . .
C3C C2C H5C 109.6 2_657 .
C1C C2C H6C 109.6 . .
C3C C2C H6C 109.6 2_657 .
H5C C2C H6C 108.1 . .
C1C C3C C2C 110.78(15) . 2_657
C1C C3C H7C 109.5 . .
C2C C3C H7C 109.5 2_657 .
C1C C3C H8C 109.5 . .
C2C C3C H8C 109.5 2_657 .
H7C C3C H8C 108.1 . .
C13A N10A C39A 122.2(2) . 2_666
C13A N10A C11A 112.2(3) . .
C39A N10A C11A 124.9(2) 2_666 .
N12A C11A N10A 115.7(2) . .
N12A C11A C16A 103.2(2) . .
N10A C11A C16A 103.1(2) . .
N12A C11A H11A 111.4 . .
N10A C11A H11A 111.4 . .
C16A C11A H11A 111.4 . .
C14A N12A C38A 122.1(2) . 2_666
C14A N12A C11A 112.3(3) . .
C38A N12A C11A 125.7(2) 2_666 .
O13A C13A N15A 125.6(3) . .
O13A C13A N10A 125.8(3) . .
N15A C13A N10A 108.6(2) . .
O14A C14A N17A 126.0(3) . .
O14A C14A N12A 125.2(3) . .
N17A C14A N12A 108.8(2) . .
C13A N15A C18A 122.4(2) . .
C13A N15A C16A 112.1(3) . .
C18A N15A C16A 125.2(3) . .
N15A C16A N17A 114.3(2) . .
N15A C16A C11A 103.6(2) . .
N17A C16A C11A 103.6(2) . .
N15A C16A H16A 111.6 . .
N17A C16A H16A 111.6 . .
C11A C16A H16A 111.6 . .
C14A N17A C19A 121.9(2) . .
C14A N17A C16A 111.3(2) . .
C19A N17A C16A 123.8(3) . .
N15A C18A N20A 114.5(2) . .
N15A C18A H17A 108.6 . .
N20A C18A H17A 108.6 . .
N15A C18A H18A 108.6 . .
N20A C18A H18A 108.6 . .
H17A C18A H18A 107.6 . .
N17A C19A N22A 113.2(2) . .
N17A C19A H19A 108.9 . .
N22A C19A H19A 108.9 . .
N17A C19A H20A 108.9 . .
N22A C19A H20A 108.9 . .
H19A C19A H20A 107.7 . .
C23A N20A C21A 112.2(2) . .
C23A N20A C18A 123.7(2) . .
C21A N20A C18A 123.0(2) . .
N22A C21A N20A 113.9(2) . .
N22A C21A C26A 103.5(2) . .
N20A C21A C26A 103.6(2) . .
N22A C21A H21A 111.7 . .
N20A C21A H21A 111.7 . .
C26A C21A H21A 111.7 . .
C24A N22A C21A 112.1(2) . .
C24A N22A C19A 123.2(2) . .
C21A N22A C19A 123.0(2) . .
O23A C23A N20A 125.8(3) . .
O23A C23A N25A 125.5(3) . .
N20A C23A N25A 108.7(2) . .
O24A C24A N22A 125.7(3) . .
O24A C24A N27A 125.8(3) . .
N22A C24A N27A 108.5(2) . .
C23A N25A C28A 122.4(2) . .
C23A N25A C26A 111.8(2) . .
C28A N25A C26A 122.3(2) . .
N27A C26A N25A 113.8(2) . .
N27A C26A C21A 103.4(2) . .
N25A C26A C21A 103.4(2) . .
N27A C26A H26A 111.9 . .
N25A C26A H26A 111.9 . .
C21A C26A H26A 111.9 . .
C24A N27A C29A 123.9(2) . .
C24A N27A C26A 112.2(2) . .
C29A N27A C26A 123.4(2) . .
N30A C28A N25A 114.2(2) . .
N30A C28A H27A 108.7 . .
N25A C28A H27A 108.7 . .
N30A C28A H28A 108.7 . .
N25A C28A H28A 108.7 . .
H27A C28A H28A 107.6 . .
N32A C29A N27A 114.2(2) . .
N32A C29A H29A 108.7 . .
N27A C29A H29A 108.7 . .
N32A C29A H30A 108.7 . .
N27A C29A H30A 108.7 . .
H29A C29A H30A 107.6 . .
C33A N30A C28A 123.5(2) . .
C33A N30A C31A 111.9(3) . .
C28A N30A C31A 123.6(2) . .
N30A C31A N32A 114.1(2) . .
N30A C31A C36A 103.7(2) . .
N32A C31A C36A 103.7(2) . .
N30A C31A H31A 111.6 . .
N32A C31A H31A 111.6 . .
C36A C31A H31A 111.6 . .
C34A N32A C29A 121.8(2) . .
C34A N32A C31A 111.6(2) . .
C29A N32A C31A 123.2(3) . .
O33A C33A N30A 126.0(3) . .
O33A C33A N35A 125.7(3) . .
N30A C33A N35A 108.3(2) . .
O34A C34A N37A 125.5(3) . .
O34A C34A N32A 125.7(3) . .
N37A C34A N32A 108.8(2) . .
C33A N35A C38A 122.7(2) . .
C33A N35A C36A 112.0(3) . .
C38A N35A C36A 123.5(2) . .
N37A C36A N35A 114.4(2) . .
N37A C36A C31A 103.8(2) . .
N35A C36A C31A 103.4(2) . .
N37A C36A H36A 111.6 . .
N35A C36A H36A 111.6 . .
C31A C36A H36A 111.6 . .
C34A N37A C39A 123.2(2) . .
C34A N37A C36A 112.0(3) . .
C39A N37A C36A 124.8(2) . .
N35A C38A N12A 113.4(2) . 2_666
N35A C38A H37A 108.9 . .
N12A C38A H37A 108.9 2_666 .
N35A C38A H38A 108.9 . .
N12A C38A H38A 108.9 2_666 .
H37A C38A H38A 107.7 . .
N10A C39A N37A 114.1(2) 2_666 .
N10A C39A H39A 108.7 2_666 .
N37A C39A H39A 108.7 . .
N10A C39A H40A 108.7 2_666 .
N37A C39A H40A 108.7 . .
H39A C39A H40A 107.6 . .
C13B N10B C39B 122.72(15) . 2_565
C13B N10B C11B 112.67(14) . .
C39B N10B C11B 124.19(15) 2_565 .
N12B C11B N10B 114.90(14) . .
N12B C11B C16B 103.40(14) . .
N10B C11B C16B 103.21(14) . .
N12B C11B H11B 111.6 . .
N10B C11B H11B 111.6 . .
C16B C11B H11B 111.6 . .
C14B N12B C38B 122.72(16) . 2_565
C14B N12B C11B 112.70(15) . .
C38B N12B C11B 123.87(15) 2_565 .
O13B C13B N15B 125.70(17) . .
O13B C13B N10B 126.10(17) . .
N15B C13B N10B 108.20(15) . .
O14B C14B N12B 125.94(18) . .
O14B C14B N17B 125.88(17) . .
N12B C14B N17B 108.18(15) . .
C13B N15B C18B 122.16(15) . .
C13B N15B C16B 112.70(14) . .
C18B N15B C16B 124.52(15) . .
N15B C16B N17B 115.28(14) . .
N15B C16B C11B 103.05(14) . .
N17B C16B C11B 102.74(14) . .
N15B C16B H16B 111.7 . .
N17B C16B H16B 111.7 . .
C11B C16B H16B 111.7 . .
C14B N17B C19B 122.01(15) . .
C14B N17B C16B 112.80(14) . .
C19B N17B C16B 124.82(16) . .
N15B C18B N20B 113.59(15) . .
N15B C18B H17B 108.8 . .
N20B C18B H17B 108.8 . .
N15B C18B H18B 108.8 . .
N20B C18B H18B 108.8 . .
H17B C18B H18B 107.7 . .
N17B C19B N22B 113.30(15) . .
N17B C19B H19B 108.9 . .
N22B C19B H19B 108.9 . .
N17B C19B H20B 108.9 . .
N22B C19B H20B 108.9 . .
H19B C19B H20B 107.7 . .
C23B N20B C21B 112.40(14) . .
C23B N20B C18B 123.37(15) . .
C21B N20B C18B 123.37(14) . .
N22B C21B N20B 113.79(14) . .
N22B C21B C26B 103.31(14) . .
N20B C21B C26B 103.18(13) . .
N22B C21B H21B 112.0 . .
N20B C21B H21B 112.0 . .
C26B C21B H21B 112.0 . .
C24B N22B C21B 112.46(14) . .
C24B N22B C19B 122.84(16) . .
C21B N22B C19B 122.38(15) . .
O23B C23B N20B 125.40(16) . .
O23B C23B N25B 125.56(16) . .
N20B C23B N25B 109.03(15) . .
O24B C24B N27B 125.93(17) . .
O24B C24B N22B 126.14(17) . .
N27B C24B N22B 107.92(15) . .
C23B N25B C26B 111.54(14) . .
C23B N25B C28B 121.67(14) . .
C26B N25B C28B 121.59(14) . .
N27B C26B N25B 113.87(14) . .
N27B C26B C21B 103.12(14) . .
N25B C26B C21B 103.59(13) . .
N27B C26B H26B 111.9 . .
N25B C26B H26B 111.9 . .
C21B C26B H26B 111.9 . .
C24B N27B C26B 112.80(14) . .
C24B N27B C29B 123.67(15) . .
C26B N27B C29B 123.01(15) . .
N30B C28B N25B 113.53(14) . .
N30B C28B H27B 108.9 . .
N25B C28B H27B 108.9 . .
N30B C28B H28B 108.9 . .
N25B C28B H28B 108.9 . .
H27B C28B H28B 107.7 . .
N27B C29B N32B 113.40(14) . .
N27B C29B H29B 108.9 . .
N32B C29B H29B 108.9 . .
N27B C29B H30B 108.9 . .
N32B C29B H30B 108.9 . .
H29B C29B H30B 107.7 . .
C33B N30B C28B 123.10(15) . .
C33B N30B C31B 112.73(14) . .
C28B N30B C31B 123.97(14) . .
N30B C31B N32B 114.12(14) . .
N30B C31B C36B 103.20(14) . .
N32B C31B C36B 103.39(14) . .
N30B C31B H31B 111.8 . .
N32B C31B H31B 111.8 . .
C36B C31B H31B 111.8 . .
C34B N32B C31B 111.61(14) . .
C34B N32B C29B 120.79(15) . .
C31B N32B C29B 122.12(15) . .
O33B C33B N30B 125.76(17) . .
O33B C33B N35B 126.17(17) . .
N30B C33B N35B 108.07(15) . .
O34B C34B N32B 125.20(16) . .
O34B C34B N37B 125.79(17) . .
N32B C34B N37B 109.01(15) . .
C33B N35B C38B 122.79(15) . .
C33B N35B C36B 112.15(14) . .
C38B N35B C36B 123.21(14) . .
N37B C36B N35B 115.57(14) . .
N37B C36B C31B 103.30(14) . .
N35B C36B C31B 103.06(14) . .
N37B C36B H36B 111.4 . .
N35B C36B H36B 111.4 . .
C31B C36B H36B 111.4 . .
C34B N37B C36B 112.11(15) . .
C34B N37B C39B 122.73(15) . .
C36B N37B C39B 125.13(15) . .
N12B C38B N35B 112.84(14) 2_565 .
N12B C38B H37B 109.0 2_565 .
N35B C38B H37B 109.0 . .
N12B C38B H38B 109.0 2_565 .
N35B C38B H38B 109.0 . .
H37B C38B H38B 107.8 . .
N10B C39B N37B 114.87(14) 2_565 .
N10B C39B H39B 108.5 2_565 .
N37B C39B H39B 108.5 . .
N10B C39B H40B 108.5 2_565 .
N37B C39B H40B 108.5 . .
H39B C39B H40B 107.5 . .
C13C N10C C39C 122.21(16) . 2_655
C13C N10C C11C 112.66(16) . .
C39C N10C C11C 125.09(16) 2_655 .
N10C C11C N12C 115.47(16) . .
N10C C11C C16C 103.00(15) . .
N12C C11C C16C 103.26(16) . .
N10C C11C H11C 111.5 . .
N12C C11C H11C 111.5 . .
C16C C11C H11C 111.5 . .
C14C N12C C38C 122.51(16) . 2_655
C14C N12C C11C 112.18(16) . .
C38C N12C C11C 124.52(17) 2_655 .
O13C C13C N15C 125.51(18) . .
O13C C13C N10C 126.09(19) . .
N15C C13C N10C 108.40(16) . .
O14C C14C N12C 126.10(19) . .
O14C C14C N17C 125.7(2) . .
N12C C14C N17C 108.17(16) . .
C13C N15C C18C 122.17(16) . .
C13C N15C C16C 112.55(16) . .
C18C N15C C16C 125.27(17) . .
N15C C16C N17C 114.63(15) . .
N15C C16C C11C 103.29(15) . .
N17C C16C C11C 103.16(15) . .
N15C C16C H16C 111.7 . .
N17C C16C H16C 111.7 . .
C11C C16C H16C 111.7 . .
C14C N17C C19C 121.41(16) . .
C14C N17C C16C 111.60(16) . .
C19C N17C C16C 122.63(17) . .
N15C C18C N20C 113.97(15) . .
N15C C18C H17C 108.8 . .
N20C C18C H17C 108.8 . .
N15C C18C H18C 108.8 . .
N20C C18C H18C 108.8 . .
H17C C18C H18C 107.7 . .
N17C C19C N22C 113.44(16) . .
N17C C19C H19C 108.9 . .
N22C C19C H19C 108.9 . .
N17C C19C H20C 108.9 . .
N22C C19C H20C 108.9 . .
H19C C19C H20C 107.7 . .
C23C N20C C21C 112.13(16) . .
C23C N20C C18C 122.73(16) . .
C21C N20C C18C 121.79(15) . .
N22C C21C N20C 113.88(16) . .
N22C C21C C26C 103.26(15) . .
N20C C21C C26C 103.43(15) . .
N22C C21C H21C 111.9 . .
N20C C21C H21C 111.9 . .
C26C C21C H21C 111.9 . .
C24C N22C C21C 112.74(16) . .
C24C N22C C19C 124.00(17) . .
C21C N22C C19C 123.01(17) . .
O23C C23C N25C 125.76(17) . .
O23C C23C N20C 125.62(18) . .
N25C C23C N20C 108.59(16) . .
O24C C24C N22C 126.41(18) . .
O24C C24C N27C 125.09(19) . .
N22C C24C N27C 108.48(16) . .
C23C N25C C28C 123.33(15) . .
C23C N25C C26C 112.27(15) . .
C28C N25C C26C 122.73(16) . .
N25C C26C N27C 113.31(16) . .
N25C C26C C21C 103.31(15) . .
N27C C26C C21C 103.49(15) . .
N25C C26C H26C 112.0 . .
N27C C26C H26C 112.0 . .
C21C C26C H26C 112.0 . .
C24C N27C C29C 122.72(16) . .
C24C N27C C26C 111.90(16) . .
C29C N27C C26C 122.08(16) . .
N25C C28C N30C 113.26(15) . .
N25C C28C H27C 108.9 . .
N30C C28C H27C 108.9 . .
N25C C28C H28C 108.9 . .
N30C C28C H28C 108.9 . .
H27C C28C H28C 107.7 . .
N32C C29C N27C 114.03(15) . .
N32C C29C H29C 108.7 . .
N27C C29C H29C 108.7 . .
N32C C29C H30C 108.7 . .
N27C C29C H30C 108.7 . .
H29C C29C H30C 107.6 . .
C33C N30C C31C 111.57(15) . .
C33C N30C C28C 120.73(15) . .
C31C N30C C28C 122.67(15) . .
N30C C31C N32C 113.93(15) . .
N30C C31C C36C 103.26(15) . .
N32C C31C C36C 103.40(15) . .
N30C C31C H31C 111.9 . .
N32C C31C H31C 111.9 . .
C36C C31C H31C 111.9 . .
C34C N32C C29C 122.94(16) . .
C34C N32C C31C 112.14(16) . .
C29C N32C C31C 124.57(16) . .
O33C C33C N35C 126.08(18) . .
O33C C33C N30C 125.13(17) . .
N35C C33C N30C 108.78(16) . .
O34C C34C N37C 125.76(19) . .
O34C C34C N32C 125.48(19) . .
N37C C34C N32C 108.76(16) . .
C33C N35C C36C 112.13(16) . .
C33C N35C C38C 123.39(16) . .
C36C N35C C38C 124.46(16) . .
N35C C36C N37C 115.51(16) . .
N35C C36C C31C 103.25(15) . .
N37C C36C C31C 102.94(15) . .
N35C C36C H36C 111.5 . .
N37C C36C H36C 111.5 . .
C31C C36C H36C 111.5 . .
C34C N37C C36C 112.37(16) . .
C34C N37C C39C 122.08(16) . .
C36C N37C C39C 124.06(16) . .
N12C C38C N35C 113.73(15) 2_655 .
N12C C38C H37C 108.8 2_655 .
N35C C38C H37C 108.8 . .
N12C C38C H38C 108.8 2_655 .
N35C C38C H38C 108.8 . .
H37C C38C H38C 107.7 . .
N10C C39C N37C 113.41(16) 2_655 .
N10C C39C H39C 108.9 2_655 .
N37C C39C H39C 108.9 . .
N10C C39C H40C 108.9 2_655 .
N37C C39C H40C 108.9 . .
H39C C39C H40C 107.7 . .
Cl1 Cl2 O22W 166.8(8) . .
O38W Cl4 O34W 165.1(17) . .
O36W Cl5 O18W 116.4(11) . .
H11 O1W H12 111(3) . .
H21 O2W H22 102(3) . .
H31 O3W H32 114(3) . .
H41 O4W H42 103(3) . .
H51 O5W H52 100(3) . .
H61 O6W H62 100(3) . .
H61 O6W H63 116(3) . .
H62 O6W H63 106(3) . .
H71 O7W H72 111(4) . .
H81 O8W H82 116(3) . .
H91 O9W H92 118(3) . .
H101 O10W H102 114(2) . .
H111 O11W H112 113(3) . .
H121 O12W H122 88(3) . .
H121 O12W H123 107(3) . .
H122 O12W H123 102(4) . .
O42W O13W H131 126.6(18) . .
O42W O13W H132 97(2) . .
H131 O13W H132 106(3) . .
O34W O14W H141 96(3) . .
O34W O14W H142 144(4) . .
H141 O14W H142 108(4) . .
H151 O15W H152 110(3) . .
O44W O16W H161 131.2(14) . .
O44W O16W H162 127(3) . .
H161 O16W H162 98(3) . .
H171 O17W H172 105(3) . .
O45W O18W Cl5 116.8(9) . .
O29W O21W O42W 146.8(8) . .
O26W O22W Cl2 138.7(14) . .
O22W O26W O31W 108.0(18) . .
O40W O30W O33W 107.1(16) . .
O40W O30W O44W 82.6(13) . .
O33W O30W O44W 151.9(19) . .
O26W O31W O37W 119.6(16) . .
O28W O32W O39W 126.5(13) . .
O14W O34W Cl4 168.5(7) . .
O14W O34W H141 37.3(13) . .
Cl4 O34W H141 148.2(13) . .
O39W O36W Cl5 94.7(12) . .
O43W O37W O35W 92(2) . .
O43W O37W O31W 138(2) . .
O35W O37W O31W 118(3) . .
O36W O39W O32W 161.8(11) . .
O13W O42W O21W 93.5(13) . .
O23W O43W O37W 148(3) . .
O30W O44W O16W 135.6(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1A C1A 1.501(2) .
N1A H1A 0.9100 .
N1A H2A 0.9100 .
N1A H3A 0.9100 .
C1A C3A 1.513(3) .
C1A C2A 1.518(3) .
C1A H4A 1.0000 .
C2A C3A 1.531(3) 2_666
C2A H5A 0.9900 .
C2A H6A 0.9900 .
C3A C2A 1.531(3) 2_666
C3A H7A 0.9900 .
C3A H8A 0.9900 .
N1B C1B 1.498(2) .
N1B H1B 0.9100 .
N1B H2B 0.9100 .
N1B H3B 0.9100 .
C1B C3B 1.515(2) .
C1B C2B 1.523(2) .
C1B H4B 1.0000 .
C2B C3B 1.528(3) 2_567
C2B H5B 0.9900 .
C2B H6B 0.9900 .
C3B C2B 1.528(3) 2_567
C3B H7B 0.9900 .
C3B H8B 0.9900 .
N1C C1C 1.500(2) .
N1C H1C 0.9100 .
N1C H2C 0.9100 .
N1C H3C 0.9100 .
C1C C2C 1.512(3) .
C1C C3C 1.517(3) .
C1C H4C 1.0000 .
C2C C3C 1.527(2) 2_657
C2C H5C 0.9900 .
C2C H6C 0.9900 .
C3C C2C 1.527(2) 2_657
C3C H7C 0.9900 .
C3C H8C 0.9900 .
N10A C13A 1.370(4) .
N10A C39A 1.439(4) 2_666
N10A C11A 1.452(3) .
C11A N12A 1.449(3) .
C11A C16A 1.545(5) .
C11A H11A 1.0000 .
N12A C14A 1.366(3) .
N12A C38A 1.440(4) 2_666
C13A O13A 1.228(3) .
C13A N15A 1.362(4) .
C14A O14A 1.223(3) .
C14A N17A 1.364(4) .
N15A C18A 1.435(4) .
N15A C16A 1.455(3) .
C16A N17A 1.457(3) .
C16A H16A 1.0000 .
N17A C19A 1.444(4) .
C18A N20A 1.451(4) .
C18A H17A 0.9900 .
C18A H18A 0.9900 .
C19A N22A 1.450(4) .
C19A H19A 0.9900 .
C19A H20A 0.9900 .
N20A C23A 1.364(3) .
N20A C21A 1.450(3) .
C21A N22A 1.447(3) .
C21A C26A 1.538(4) .
C21A H21A 1.0000 .
N22A C24A 1.363(3) .
C23A O23A 1.230(3) .
C23A N25A 1.367(3) .
C24A O24A 1.222(3) .
C24A N27A 1.364(3) .
N25A C28A 1.451(4) .
N25A C26A 1.458(3) .
C26A N27A 1.448(3) .
C26A H26A 1.0000 .
N27A C29A 1.447(4) .
C28A N30A 1.443(4) .
C28A H27A 0.9900 .
C28A H28A 0.9900 .
C29A N32A 1.439(4) .
C29A H29A 0.9900 .
C29A H30A 0.9900 .
N30A C33A 1.368(4) .
N30A C31A 1.452(3) .
C31A N32A 1.456(3) .
C31A C36A 1.538(5) .
C31A H31A 1.0000 .
N32A C34A 1.372(4) .
C33A O33A 1.223(3) .
C33A N35A 1.371(4) .
C34A O34A 1.229(3) .
C34A N37A 1.369(3) .
N35A C38A 1.437(4) .
N35A C36A 1.452(3) .
C36A N37A 1.451(3) .
C36A H36A 1.0000 .
N37A C39A 1.445(4) .
C38A N12A 1.440(4) 2_666
C38A H37A 0.9900 .
C38A H38A 0.9900 .
C39A N10A 1.439(4) 2_666
C39A H39A 0.9900 .
C39A H40A 0.9900 .
N10B C13B 1.370(2) .
N10B C39B 1.447(2) 2_565
N10B C11B 1.450(2) .
C11B N12B 1.446(2) .
C11B C16B 1.559(2) .
C11B H11B 1.0000 .
N12B C14B 1.365(2) .
N12B C38B 1.445(2) 2_565
C13B O13B 1.224(2) .
C13B N15B 1.368(2) .
C14B O14B 1.223(2) .
C14B N17B 1.369(2) .
N15B C18B 1.446(2) .
N15B C16B 1.452(2) .
C16B N17B 1.452(2) .
C16B H16B 1.0000 .
N17B C19B 1.449(2) .
C18B N20B 1.451(2) .
C18B H17B 0.9900 .
C18B H18B 0.9900 .
C19B N22B 1.450(2) .
C19B H19B 0.9900 .
C19B H20B 0.9900 .
N20B C23B 1.364(2) .
N20B C21B 1.447(2) .
C21B N22B 1.444(2) .
C21B C26B 1.553(2) .
C21B H21B 1.0000 .
N22B C24B 1.370(2) .
C23B O23B 1.230(2) .
C23B N25B 1.369(2) .
C24B O24B 1.222(2) .
C24B N27B 1.369(2) .
N25B C26B 1.453(2) .
N25B C28B 1.457(2) .
C26B N27B 1.443(2) .
C26B H26B 1.0000 .
N27B C29B 1.445(2) .
C28B N30B 1.440(2) .
C28B H27B 0.9900 .
C28B H28B 0.9900 .
C29B N32B 1.461(2) .
C29B H29B 0.9900 .
C29B H30B 0.9900 .
N30B C33B 1.367(2) .
N30B C31B 1.448(2) .
C31B N32B 1.459(2) .
C31B C36B 1.553(2) .
C31B H31B 1.0000 .
N32B C34B 1.368(2) .
C33B O33B 1.223(2) .
C33B N35B 1.371(2) .
C34B O34B 1.225(2) .
C34B N37B 1.372(2) .
N35B C38B 1.451(2) .
N35B C36B 1.453(2) .
C36B N37B 1.450(2) .
C36B H36B 1.0000 .
N37B C39B 1.456(2) .
C38B N12B 1.445(2) 2_565
C38B H37B 0.9900 .
C38B H38B 0.9900 .
C39B N10B 1.447(2) 2_565
C39B H39B 0.9900 .
C39B H40B 0.9900 .
N10C C13C 1.367(2) .
N10C C39C 1.440(3) 2_655
N10C C11C 1.450(2) .
C11C N12C 1.451(2) .
C11C C16C 1.555(3) .
C11C H11C 1.0000 .
N12C C14C 1.370(3) .
N12C C38C 1.451(3) 2_655
C13C O13C 1.225(2) .
C13C N15C 1.365(3) .
C14C O14C 1.223(2) .
C14C N17C 1.373(3) .
N15C C18C 1.442(2) .
N15C C16C 1.449(2) .
C16C N17C 1.456(2) .
C16C H16C 1.0000 .
N17C C19C 1.445(3) .
C18C N20C 1.454(2) .
C18C H17C 0.9900 .
C18C H18C 0.9900 .
C19C N22C 1.452(2) .
C19C H19C 0.9900 .
C19C H20C 0.9900 .
N20C C23C 1.368(2) .
N20C C21C 1.449(2) .
C21C N22C 1.446(2) .
C21C C26C 1.548(3) .
C21C H21C 1.0000 .
N22C C24C 1.363(3) .
C23C O23C 1.230(2) .
C23C N25C 1.365(2) .
C24C O24C 1.227(2) .
C24C N27C 1.372(2) .
N25C C28C 1.448(2) .
N25C C26C 1.451(2) .
C26C N27C 1.453(2) .
C26C H26C 1.0000 .
N27C C29C 1.450(2) .
C28C N30C 1.453(2) .
C28C H27C 0.9900 .
C28C H28C 0.9900 .
C29C N32C 1.447(2) .
C29C H29C 0.9900 .
C29C H30C 0.9900 .
N30C C33C 1.370(2) .
N30C C31C 1.451(2) .
C31C N32C 1.451(2) .
C31C C36C 1.555(3) .
C31C H31C 1.0000 .
N32C C34C 1.366(3) .
C33C O33C 1.225(2) .
C33C N35C 1.369(2) .
C34C O34C 1.225(2) .
C34C N37C 1.365(3) .
N35C C36C 1.447(2) .
N35C C38C 1.456(2) .
C36C N37C 1.451(2) .
C36C H36C 1.0000 .
N37C C39C 1.452(2) .
C38C N12C 1.451(3) 2_655
C38C H37C 0.9900 .
C38C H38C 0.9900 .
C39C N10C 1.440(3) 2_655
C39C H39C 0.9900 .
C39C H40C 0.9900 .
Cl1 Cl2 0.778(9) .
Cl2 O22W 1.99(3) .
Cl4 O38W 0.80(3) .
Cl4 O34W 2.01(2) .
Cl5 O36W 1.766(18) .
Cl5 O18W 1.844(19) .
Cl6 O41W 0.960(18) .
O1W H11 0.920(19) .
O1W H12 0.910(19) .
O2W H21 0.923(14) .
O2W H22 0.95(2) .
O3W H31 0.889(19) .
O3W H32 0.894(19) .
O4W H41 0.94(2) .
O4W H42 0.95(2) .
O5W H51 0.940(19) .
O5W H52 0.917(19) .
O6W H61 0.885(18) .
O6W H62 0.904(19) .
O6W H63 0.910(19) .
O7W H71 0.93(2) .
O7W H72 0.93(2) .
O8W H81 0.795(14) .
O8W H82 0.867(18) .
O9W H91 0.918(19) .
O9W H92 0.917(19) .
O10W H101 1.007(16) .
O10W H102 0.863(17) .
O11W H111 0.896(18) .
O11W H112 0.888(19) .
O12W H121 1.050(17) .
O12W H122 0.96(2) .
O12W H123 0.94(2) .
O13W O42W 1.461(18) .
O13W H131 1.040(17) .
O13W H132 0.875(16) .
O14W O34W 1.048(16) .
O14W H141 0.873(19) .
O14W H142 0.89(2) .
O15W H151 0.959(19) .
O15W H152 0.923(19) .
O16W O44W 1.67(3) .
O16W H161 1.035(16) .
O16W H162 0.94(2) .
O17W H171 0.961(19) .
O17W H172 0.92(2) .
O18W O45W 1.231(19) .
O20W O25W 1.139(10) .
O21W O29W 1.209(7) .
O21W O42W 1.73(2) .
O22W O26W 1.182(17) .
O23W O43W 1.43(3) .
O26W O31W 1.489(18) .
O28W O32W 1.436(17) .
O30W O40W 1.25(2) .
O30W O33W 1.455(17) .
O30W O44W 1.63(3) .
O31W O37W 1.66(3) .
O32W O39W 1.45(2) .
O34W H141 1.43(4) .
O35W O37W 1.56(3) .
O36W O39W 1.38(2) .
O37W O43W 1.52(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O23A 0.91 2.09 2.966(3) 162.3 .
N1A H2A O34A 0.91 2.02 2.872(3) 154.7 2_666
N1A H2A O13A 0.91 2.50 2.950(2) 110.6 .
N1A H3A O2W 0.91 1.89 2.798(3) 173.4 2_666
N1B H1B O23B 0.91 1.99 2.887(2) 169.2 1_556
N1B H2B O34B 0.91 2.09 2.888(2) 146.3 2_566
N1B H2B O13B 0.91 2.35 2.891(2) 117.8 1_556
N1B H3B O11W 0.91 1.85 2.763(2) 177.8 2_666
N1C H1C O23C 0.91 2.07 2.948(2) 162.1 1_556
N1C H2C O34C 0.91 2.01 2.854(2) 153.1 2_656
N1C H2C O13C 0.91 2.42 2.873(2) 110.9 1_556
N1C H3C Cl6 0.91 1.88 2.753(2) 160.8 2_666
N1C H3C O41W 0.91 2.02 2.925(14) 170.7 2_666
O10W H101 O5W 1.007(16) 1.843(19) 2.736(4) 146(2) .
O10W H102 O2W 0.863(17) 2.252(18) 3.115(4) 178(3) .
O11W H111 O14B 0.896(18) 1.927(19) 2.823(2) 179(3) 1_655
O11W H112 O44W 0.888(19) 2.00(3) 2.768(16) 144(3) 2_666
O11W H112 O16W 0.888(19) 2.01(2) 2.865(4) 161(3) 2_666
O12W H121 O27W 1.050(17) 1.88(2) 2.913(12) 168(2) 2_566
O12W H122 Cl3 0.96(2) 2.25(3) 3.182(5) 162(5) .
O12W H123 Cl1 0.94(2) 2.17(2) 3.092(6) 167(4) 2_566
O12W H123 Cl2 0.94(2) 2.91(2) 3.814(12) 161(4) 2_566
O13W H131 O40W 1.040(17) 1.74(2) 2.652(14) 144(2) 1_545
O13W H131 O30W 1.040(17) 2.68(3) 3.51(3) 136(2) 1_545
O13W H132 O20W 0.875(16) 2.44(3) 3.028(16) 125(2) 2_566
O13W H132 O25W 0.875(16) 2.25(3) 2.912(14) 132(3) 2_566
O14W H141 O15W 0.873(19) 1.92(2) 2.769(13) 162(3) 1_565
O14W H142 O33W 0.89(2) 2.03(2) 2.913(15) 170(5) .
O14W H142 O23W 0.89(2) 2.09(5) 2.676(17) 123(4) 1_565
O15W H151 O23W 0.959(19) 1.76(3) 2.597(19) 143(3) .
O15W H151 O19W 0.959(19) 2.09(4) 2.646(11) 116(3) .
O15W H151 O43W 0.959(19) 2.63(5) 3.48(4) 148(3) .
O15W H152 O38W 0.923(19) 1.68(4) 2.51(3) 147(4) 2_666
O15W H152 Cl4 0.923(19) 2.22(3) 3.118(10) 164(4) 2_666
O16W H161 O18W 1.035(16) 1.96(2) 2.892(15) 148.9(18) 2_576
O16W H161 Cl5 1.035(16) 1.99(3) 2.582(16) 113.2(16) 2_576
O16W H162 O1W 0.94(2) 1.89(2) 2.828(5) 175(4) 1_455
O17W H171 O27W 0.961(19) 1.92(3) 2.624(13) 128(3) 2_666
O17W H172 O44W 0.92(2) 1.99(4) 2.63(2) 124(4) 2_666
O1W H11 O34B 0.920(19) 1.96(2) 2.775(2) 147(3) 2_666
O1W H12 O7W 0.910(19) 1.82(2) 2.717(3) 170(4) 1_665
O2W H21 O29W 0.923(14) 1.965(18) 2.866(11) 164.9(17) .
O2W H22 O14A 0.95(2) 1.76(2) 2.704(3) 169(4) .
O3W H31 O33B 0.889(19) 1.997(19) 2.883(2) 175(3) 1_556
O3W H32 O9W 0.894(19) 1.91(2) 2.788(4) 169(4) 2_666
O4W H41 O24A 0.94(2) 1.91(2) 2.819(3) 163(4) .
O4W H42 O33C 0.95(2) 1.91(2) 2.842(2) 167(4) 1_556
O5W H51 O5W 0.940(19) 2.15(3) 2.864(6) 132(3) 2_667
O5W H52 O23C 0.917(19) 2.08(2) 2.955(2) 159(4) 1_556
O6W H61 O10W 0.885(18) 1.911(19) 2.779(4) 167(3) .
O6W H62 O3W 0.904(19) 1.97(2) 2.847(4) 162(3) .
O6W H63 O8W 0.910(19) 1.91(2) 2.810(4) 171(4) 2_666
O7W H71 O13W 0.93(2) 1.88(3) 2.780(9) 164(5) .
O7W H72 O1W 0.93(2) 2.32(3) 3.109(4) 143(5) 2_667
O7W H72 O13B 0.93(2) 2.31(5) 2.976(2) 128(4) 2_566
O8W H81 Cl3 0.795(14) 2.283(15) 3.071(3) 171.1(18) .
O8W H82 O38W 0.867(18) 2.28(3) 3.12(2) 166(3) 2_666
O8W H82 Cl4 0.867(18) 2.432(19) 3.296(3) 175(3) 2_666
O9W H91 O17W 0.918(19) 2.09(2) 2.964(5) 158(3) .
O9W H92 O14W 0.917(19) 1.94(3) 2.771(5) 150(4) 2_666
O9W H92 O34W 0.917(19) 2.33(3) 3.115(13) 143(3) 2_666
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_4
N1A C1A C2A C3A -179.98(18) . 2_666
C3A C1A C2A C3A -56.9(3) . 2_666
N1A C1A C3A C2A -179.10(18) . 2_666
C2A C1A C3A C2A 57.1(3) . 2_666
N1B C1B C2B C3B -179.66(14) . 2_567
C3B C1B C2B C3B -58.0(2) . 2_567
N1B C1B C3B C2B -179.45(15) . 2_567
C2B C1B C3B C2B 58.0(2) . 2_567
N1C C1C C2C C3C -179.10(16) . 2_657
C3C C1C C2C C3C -56.7(2) . 2_657
N1C C1C C3C C2C -179.71(16) . 2_657
C2C C1C C3C C2C 57.0(2) . 2_657
C13A N10A C11A N12A -117.8(3) . .
C39A N10A C11A N12A 71.9(3) 2_666 .
C13A N10A C11A C16A -6.0(3) . .
C39A N10A C11A C16A -176.3(2) 2_666 .
N10A C11A N12A C14A 112.6(3) . .
C16A C11A N12A C14A 0.8(3) . .
N10A C11A N12A C38A -67.8(3) . 2_666
C16A C11A N12A C38A -179.6(2) . 2_666
C39A N10A C13A O13A -3.8(4) 2_666 .
C11A N10A C13A O13A -174.4(2) . .
C39A N10A C13A N15A 176.8(2) 2_666 .
C11A N10A C13A N15A 6.1(3) . .
C38A N12A C14A O14A -6.1(4) 2_666 .
C11A N12A C14A O14A 173.5(2) . .
C38A N12A C14A N17A 174.0(2) 2_666 .
C11A N12A C14A N17A -6.4(3) . .
O13A C13A N15A C18A 2.6(4) . .
N10A C13A N15A C18A -178.0(2) . .
O13A C13A N15A C16A 177.0(2) . .
N10A C13A N15A C16A -3.6(3) . .
C13A N15A C16A N17A 111.9(3) . .
C18A N15A C16A N17A -73.9(3) . .
C13A N15A C16A C11A -0.1(3) . .
C18A N15A C16A C11A 174.1(2) . .
N12A C11A C16A N15A 124.22(19) . .
N10A C11A C16A N15A 3.5(2) . .
N12A C11A C16A N17A 4.6(2) . .
N10A C11A C16A N17A -116.1(2) . .
O14A C14A N17A C19A -9.1(4) . .
N12A C14A N17A C19A 170.8(2) . .
O14A C14A N17A C16A -170.2(2) . .
N12A C14A N17A C16A 9.7(3) . .
N15A C16A N17A C14A -120.8(3) . .
C11A C16A N17A C14A -8.8(2) . .
N15A C16A N17A C19A 78.5(3) . .
C11A C16A N17A C19A -169.5(2) . .
C13A N15A C18A N20A -102.8(3) . .
C16A N15A C18A N20A 83.5(3) . .
C14A N17A C19A N22A 111.8(3) . .
C16A N17A C19A N22A -89.5(3) . .
N15A C18A N20A C23A 104.7(3) . .
N15A C18A N20A C21A -88.2(3) . .
C23A N20A C21A N22A -110.8(3) . .
C18A N20A C21A N22A 80.7(3) . .
C23A N20A C21A C26A 0.9(3) . .
C18A N20A C21A C26A -167.5(2) . .
N20A C21A N22A C24A 116.2(3) . .
C26A C21A N22A C24A 4.4(3) . .
N20A C21A N22A C19A -78.3(3) . .
C26A C21A N22A C19A 169.9(2) . .
N17A C19A N22A C24A -109.5(3) . .
N17A C19A N22A C21A 86.6(3) . .
C21A N20A C23A O23A -179.2(2) . .
C18A N20A C23A O23A -10.9(4) . .
C21A N20A C23A N25A 1.8(3) . .
C18A N20A C23A N25A 170.1(2) . .
C21A N22A C24A O24A 176.4(2) . .
C19A N22A C24A O24A 11.0(4) . .
C21A N22A C24A N27A -4.3(3) . .
C19A N22A C24A N27A -169.8(2) . .
O23A C23A N25A C28A 17.6(4) . .
N20A C23A N25A C28A -163.4(2) . .
O23A C23A N25A C26A 177.0(2) . .
N20A C23A N25A C26A -4.0(3) . .
C23A N25A C26A N27A 115.9(3) . .
C28A N25A C26A N27A -84.7(3) . .
C23A N25A C26A C21A 4.4(3) . .
C28A N25A C26A C21A 163.8(2) . .
N22A C21A C26A N27A -2.8(3) . .
N20A C21A C26A N27A -122.0(2) . .
N22A C21A C26A N25A 116.1(2) . .
N20A C21A C26A N25A -3.1(3) . .
O24A C24A N27A C29A -6.7(4) . .
N22A C24A N27A C29A 174.1(2) . .
O24A C24A N27A C26A -178.5(2) . .
N22A C24A N27A C26A 2.3(3) . .
N25A C26A N27A C24A -111.0(3) . .
C21A C26A N27A C24A 0.5(3) . .
N25A C26A N27A C29A 77.2(3) . .
C21A C26A N27A C29A -171.3(2) . .
C23A N25A C28A N30A -113.1(3) . .
C26A N25A C28A N30A 89.6(3) . .
C24A N27A C29A N32A 107.5(3) . .
C26A N27A C29A N32A -81.7(3) . .
N25A C28A N30A C33A 110.5(3) . .
N25A C28A N30A C31A -81.6(3) . .
C33A N30A C31A N32A -114.8(3) . .
C28A N30A C31A N32A 76.0(3) . .
C33A N30A C31A C36A -2.7(3) . .
C28A N30A C31A C36A -171.9(2) . .
N27A C29A N32A C34A -113.4(3) . .
N27A C29A N32A C31A 89.3(3) . .
N30A C31A N32A C34A 116.8(3) . .
C36A C31A N32A C34A 4.6(3) . .
N30A C31A N32A C29A -83.8(3) . .
C36A C31A N32A C29A 164.0(2) . .
C28A N30A C33A O33A -4.1(4) . .
C31A N30A C33A O33A -173.3(2) . .
C28A N30A C33A N35A 176.3(2) . .
C31A N30A C33A N35A 7.1(3) . .
C29A N32A C34A O34A 16.2(4) . .
C31A N32A C34A O34A 175.9(2) . .
C29A N32A C34A N37A -164.6(2) . .
C31A N32A C34A N37A -4.9(3) . .
O33A C33A N35A C38A 6.5(4) . .
N30A C33A N35A C38A -173.9(2) . .
O33A C33A N35A C36A 171.5(2) . .
N30A C33A N35A C36A -8.9(3) . .
C33A N35A C36A N37A 119.0(3) . .
C38A N35A C36A N37A -76.1(3) . .
C33A N35A C36A C31A 6.9(3) . .
C38A N35A C36A C31A 171.8(2) . .
N30A C31A C36A N37A -122.1(2) . .
N32A C31A C36A N37A -2.7(2) . .
N30A C31A C36A N35A -2.4(2) . .
N32A C31A C36A N35A 117.1(2) . .
O34A C34A N37A C39A -0.4(4) . .
N32A C34A N37A C39A -179.6(2) . .
O34A C34A N37A C36A -177.8(2) . .
N32A C34A N37A C36A 3.0(3) . .
N35A C36A N37A C34A -111.9(3) . .
C31A C36A N37A C34A 0.0(3) . .
N35A C36A N37A C39A 70.7(3) . .
C31A C36A N37A C39A -177.4(2) . .
C33A N35A C38A N12A -103.9(3) . 2_666
C36A N35A C38A N12A 92.8(3) . 2_666
C34A N37A C39A N10A 96.4(3) . 2_666
C36A N37A C39A N10A -86.5(3) . 2_666
C13B N10B C11B N12B -113.21(17) . .
C39B N10B C11B N12B 74.1(2) 2_565 .
C13B N10B C11B C16B -1.40(18) . .
C39B N10B C11B C16B -174.10(15) 2_565 .
N10B C11B N12B C14B 115.30(16) . .
C16B C11B N12B C14B 3.61(19) . .
N10B C11B N12B C38B -74.1(2) . 2_565
C16B C11B N12B C38B 174.19(15) . 2_565
C39B N10B C13B O13B -4.2(3) 2_565 .
C11B N10B C13B O13B -176.98(17) . .
C39B N10B C13B N15B 176.52(15) 2_565 .
C11B N10B C13B N15B 3.7(2) . .
C38B N12B C14B O14B 3.9(3) 2_565 .
C11B N12B C14B O14B 174.58(17) . .
C38B N12B C14B N17B -175.24(15) 2_565 .
C11B N12B C14B N17B -4.5(2) . .
O13B C13B N15B C18B 4.7(3) . .
N10B C13B N15B C18B -175.94(15) . .
O13B C13B N15B C16B 176.04(17) . .
N10B C13B N15B C16B -4.6(2) . .
C13B N15B C16B N17B 114.69(17) . .
C18B N15B C16B N17B -74.2(2) . .
C13B N15B C16B C11B 3.60(19) . .
C18B N15B C16B C11B 174.68(15) . .
N12B C11B C16B N15B 118.79(14) . .
N10B C11B C16B N15B -1.25(17) . .
N12B C11B C16B N17B -1.33(17) . .
N10B C11B C16B N17B -121.37(14) . .
O14B C14B N17B C19B -2.2(3) . .
N12B C14B N17B C19B 176.87(15) . .
O14B C14B N17B C16B -175.56(17) . .
N12B C14B N17B C16B 3.5(2) . .
N15B C16B N17B C14B -112.53(17) . .
C11B C16B N17B C14B -1.26(18) . .
N15B C16B N17B C19B 74.4(2) . .
C11B C16B N17B C19B -174.36(15) . .
C13B N15B C18B N20B -103.55(19) . .
C16B N15B C18B N20B 86.2(2) . .
C14B N17B C19B N22B 100.7(2) . .
C16B N17B C19B N22B -86.9(2) . .
N15B C18B N20B C23B 103.2(2) . .
N15B C18B N20B C21B -88.2(2) . .
C23B N20B C21B N22B -110.94(17) . .
C18B N20B C21B N22B 79.4(2) . .
C23B N20B C21B C26B 0.25(19) . .
C18B N20B C21B C26B -169.44(15) . .
N20B C21B N22B C24B 117.17(17) . .
C26B C21B N22B C24B 6.06(19) . .
N20B C21B N22B C19B -79.7(2) . .
C26B C21B N22B C19B 169.20(15) . .
N17B C19B N22B C24B -109.56(19) . .
N17B C19B N22B C21B 89.0(2) . .
C21B N20B C23B O23B -178.37(17) . .
C18B N20B C23B O23B -8.7(3) . .
C21B N20B C23B N25B 2.9(2) . .
C18B N20B C23B N25B 172.59(16) . .
C21B N22B C24B O24B 174.28(17) . .
C19B N22B C24B O24B 11.2(3) . .
C21B N22B C24B N27B -6.6(2) . .
C19B N22B C24B N27B -169.61(16) . .
O23B C23B N25B C26B 176.18(17) . .
N20B C23B N25B C26B -5.1(2) . .
O23B C23B N25B C28B 21.3(3) . .
N20B C23B N25B C28B -159.96(15) . .
C23B N25B C26B N27B 116.26(16) . .
C28B N25B C26B N27B -88.85(19) . .
C23B N25B C26B C21B 5.02(19) . .
C28B N25B C26B C21B 159.91(15) . .
N22B C21B C26B N27B -3.21(17) . .
N20B C21B C26B N27B -121.97(14) . .
N22B C21B C26B N25B 115.71(14) . .
N20B C21B C26B N25B -3.04(17) . .
O24B C24B N27B C26B -176.64(17) . .
N22B C24B N27B C26B 4.2(2) . .
O24B C24B N27B C29B -4.7(3) . .
N22B C24B N27B C29B 176.15(15) . .
N25B C26B N27B C24B -111.97(16) . .
C21B C26B N27B C24B -0.44(18) . .
N25B C26B N27B C29B 76.0(2) . .
C21B C26B N27B C29B -172.46(15) . .
C23B N25B C28B N30B -115.55(18) . .
C26B N25B C28B N30B 92.09(19) . .
C24B N27B C29B N32B 109.74(19) . .
C26B N27B C29B N32B -79.1(2) . .
N25B C28B N30B C33B 107.26(18) . .
N25B C28B N30B C31B -78.3(2) . .
C33B N30B C31B N32B -110.90(17) . .
C28B N30B C31B N32B 74.1(2) . .
C33B N30B C31B C36B 0.54(19) . .
C28B N30B C31B C36B -174.44(15) . .
N30B C31B N32B C34B 119.04(16) . .
C36B C31B N32B C34B 7.71(17) . .
N30B C31B N32B C29B -86.97(19) . .
C36B C31B N32B C29B 161.70(14) . .
N27B C29B N32B C34B -116.54(17) . .
N27B C29B N32B C31B 91.79(19) . .
C28B N30B C33B O33B -0.5(3) . .
C31B N30B C33B O33B -175.50(17) . .
C28B N30B C33B N35B -179.98(15) . .
C31B N30B C33B N35B 5.0(2) . .
C31B N32B C34B O34B 175.70(16) . .
C29B N32B C34B O34B 21.3(3) . .
C31B N32B C34B N37B -5.35(19) . .
C29B N32B C34B N37B -159.74(14) . .
O33B C33B N35B C38B 6.6(3) . .
N30B C33B N35B C38B -173.94(15) . .
O33B C33B N35B C36B 171.53(17) . .
N30B C33B N35B C36B -9.0(2) . .
C33B N35B C36B N37B 120.81(16) . .
C38B N35B C36B N37B -74.3(2) . .
C33B N35B C36B C31B 8.93(19) . .
C38B N35B C36B C31B 173.83(15) . .
N30B C31B C36B N37B -126.09(14) . .
N32B C31B C36B N37B -6.92(16) . .
N30B C31B C36B N35B -5.42(17) . .
N32B C31B C36B N35B 113.74(14) . .
O34B C34B N37B C36B 179.26(16) . .
N32B C34B N37B C36B 0.32(19) . .
O34B C34B N37B C39B 1.2(3) . .
N32B C34B N37B C39B -177.71(14) . .
N35B C36B N37B C34B -107.41(17) . .
C31B C36B N37B C34B 4.33(18) . .
N35B C36B N37B C39B 70.6(2) . .
C31B C36B N37B C39B -177.70(15) . .
C33B N35B C38B N12B -105.65(19) . 2_565
C36B N35B C38B N12B 91.0(2) . 2_565
C34B N37B C39B N10B 92.7(2) . 2_565
C36B N37B C39B N10B -85.1(2) . 2_565
C13C N10C C11C N12C -113.96(19) . .
C39C N10C C11C N12C 68.3(2) 2_655 .
C13C N10C C11C C16C -2.20(19) . .
C39C N10C C11C C16C -179.99(16) 2_655 .
N10C C11C N12C C14C 115.67(19) . .
C16C C11C N12C C14C 4.1(2) . .
N10C C11C N12C C38C -74.3(2) . 2_655
C16C C11C N12C C38C 174.08(16) . 2_655
C39C N10C C13C O13C -1.8(3) 2_655 .
C11C N10C C13C O13C -179.64(17) . .
C39C N10C C13C N15C 178.30(16) 2_655 .
C11C N10C C13C N15C 0.4(2) . .
C38C N12C C14C O14C -0.2(3) 2_655 .
C11C N12C C14C O14C 170.04(18) . .
C38C N12C C14C N17C 178.83(16) 2_655 .
C11C N12C C14C N17C -10.9(2) . .
O13C C13C N15C C18C 0.8(3) . .
N10C C13C N15C C18C -179.23(16) . .
O13C C13C N15C C16C -178.17(17) . .
N10C C13C N15C C16C 1.8(2) . .
C13C N15C C16C N17C 108.45(19) . .
C18C N15C C16C N17C -70.5(2) . .
C13C N15C C16C C11C -3.00(19) . .
C18C N15C C16C C11C 178.02(16) . .
N10C C11C C16C N15C 2.97(18) . .
N12C C11C C16C N15C 123.49(15) . .
N10C C11C C16C N17C -116.70(15) . .
N12C C11C C16C N17C 3.82(18) . .
O14C C14C N17C C19C -10.2(3) . .
N12C C14C N17C C19C 170.79(16) . .
O14C C14C N17C C16C -167.28(18) . .
N12C C14C N17C C16C 13.7(2) . .
N15C C16C N17C C14C -122.20(18) . .
C11C C16C N17C C14C -10.67(19) . .
N15C C16C N17C C19C 81.0(2) . .
C11C C16C N17C C19C -167.47(16) . .
C13C N15C C18C N20C -98.2(2) . .
C16C N15C C18C N20C 80.7(2) . .
C14C N17C C19C N22C 112.4(2) . .
C16C N17C C19C N22C -93.0(2) . .
N15C C18C N20C C23C 109.9(2) . .
N15C C18C N20C C21C -92.4(2) . .
C23C N20C C21C N22C -115.93(18) . .
C18C N20C C21C N22C 84.2(2) . .
C23C N20C C21C C26C -4.6(2) . .
C18C N20C C21C C26C -164.44(16) . .
N20C C21C N22C C24C 110.75(19) . .
C26C C21C N22C C24C -0.7(2) . .
N20C C21C N22C C19C -74.8(2) . .
C26C C21C N22C C19C 173.77(17) . .
N17C C19C N22C C24C -102.5(2) . .
N17C C19C N22C C21C 83.7(2) . .
C21C N20C C23C O23C -176.23(18) . .
C18C N20C C23C O23C -16.6(3) . .
C21C N20C C23C N25C 5.6(2) . .
C18C N20C C23C N25C 165.27(16) . .
C21C N22C C24C O24C 179.67(19) . .
C19C N22C C24C O24C 5.3(3) . .
C21C N22C C24C N27C -1.6(2) . .
C19C N22C C24C N27C -175.93(18) . .
O23C C23C N25C C28C 12.0(3) . .
N20C C23C N25C C28C -169.88(16) . .
O23C C23C N25C C26C 177.60(18) . .
N20C C23C N25C C26C -4.3(2) . .
C23C N25C C26C N27C 112.63(18) . .
C28C N25C C26C N27C -81.7(2) . .
C23C N25C C26C C21C 1.3(2) . .
C28C N25C C26C C21C 167.05(16) . .
N22C C21C C26C N25C 120.81(16) . .
N20C C21C C26C N25C 1.87(19) . .
N22C C21C C26C N27C 2.46(19) . .
N20C C21C C26C N27C -116.48(16) . .
O24C C24C N27C C29C -18.0(3) . .
N22C C24C N27C C29C 163.17(17) . .
O24C C24C N27C C26C -177.86(19) . .
N22C C24C N27C C26C 3.3(2) . .
N25C C26C N27C C24C -114.77(18) . .
C21C C26C N27C C24C -3.6(2) . .
N25C C26C N27C C29C 85.2(2) . .
C21C C26C N27C C29C -163.58(16) . .
C23C N25C C28C N30C -111.7(2) . .
C26C N25C C28C N30C 84.2(2) . .
C24C N27C C29C N32C 115.3(2) . .
C26C N27C C29C N32C -86.8(2) . .
N25C C28C N30C C33C 119.40(18) . .
N25C C28C N30C C31C -87.8(2) . .
C33C N30C C31C N32C -121.67(17) . .
C28C N30C C31C N32C 83.3(2) . .
C33C N30C C31C C36C -10.26(19) . .
C28C N30C C31C C36C -165.26(15) . .
N27C C29C N32C C34C -105.7(2) . .
N27C C29C N32C C31C 81.7(2) . .
N30C C31C N32C C34C 108.37(18) . .
C36C C31C N32C C34C -3.0(2) . .
N30C C31C N32C C29C -78.3(2) . .
C36C C31C N32C C29C 170.36(16) . .
C31C N30C C33C O33C -170.29(18) . .
C28C N30C C33C O33C -14.7(3) . .
C31C N30C C33C N35C 9.6(2) . .
C28C N30C C33C N35C 165.17(16) . .
C29C N32C C34C O34C 6.1(3) . .
C31C N32C C34C O34C 179.55(18) . .
C29C N32C C34C N37C -174.39(16) . .
C31C N32C C34C N37C -0.9(2) . .
O33C C33C N35C C36C 175.34(18) . .
N30C C33C N35C C36C -4.6(2) . .
O33C C33C N35C C38C -6.3(3) . .
N30C C33C N35C C38C 173.81(16) . .
C33C N35C C36C N37C 109.76(18) . .
C38C N35C C36C N37C -68.6(2) . .
C33C N35C C36C C31C -1.8(2) . .
C38C N35C C36C C31C 179.85(17) . .
N30C C31C C36C N35C 6.95(18) . .
N32C C31C C36C N35C 125.93(15) . .
N30C C31C C36C N37C -113.59(15) . .
N32C C31C C36C N37C 5.39(18) . .
O34C C34C N37C C36C -175.57(18) . .
N32C C34C N37C C36C 4.9(2) . .
O34C C34C N37C C39C -9.0(3) . .
N32C C34C N37C C39C 171.50(17) . .
N35C C36C N37C C34C -118.19(18) . .
C31C C36C N37C C34C -6.5(2) . .
N35C C36C N37C C39C 75.5(2) . .
C31C C36C N37C C39C -172.73(17) . .
C33C N35C C38C N12C -93.3(2) . 2_655
C36C N35C C38C N12C 84.9(2) . 2_655
C34C N37C C39C N10C 102.3(2) . 2_655
C36C N37C C39C N10C -92.7(2) . 2_655
O36W Cl5 O18W O45W 5.5(14) . .
Cl1 Cl2 O22W O26W 6(5) . .
Cl2 O22W O26W O31W -171.6(14) . .
O22W O26W O31W O37W -101(2) . .
O38W Cl4 O34W O14W -84(7) . .
O18W Cl5 O36W O39W 15.2(12) . .
O26W O31W O37W O43W -28(5) . .
O26W O31W O37W O35W -157.6(19) . .
Cl5 O36W O39W O32W -116(4) . .
O28W O32W O39W O36W -124(4) . .
O29W O21W O42W O13W -154.7(10) . .
O35W O37W O43W O23W -62(5) . .
O31W O37W O43W O23W 161(3) . .
O40W O30W O44W O16W -41(2) . .
O33W O30W O44W O16W -154(2) . .
