#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:32:04 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/53/4125366.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_4125366
loop_
_publ_author_name
'Metrano, Anthony J.'
'Abascal, Nadia C.'
'Mercado, Brandon Q.'
'Paulson, Eric K.'
'Hurtley, Anna E.'
'Miller, Scott J.'
_publ_section_title
;
 Diversity of Secondary Structure in Catalytic Peptides with
 β-Turn-Biased Sequences.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              492
_journal_page_last               516
_journal_paper_doi               10.1021/jacs.6b11348
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29.25 H54.50 Cl N6 O6.25'
_chemical_formula_sum            'C29.25 H54.5 Cl N6 O6.25'
_chemical_formula_weight         625.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.757(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.2814(19)
_cell_length_b                   15.4659(11)
_cell_length_c                   17.7648(12)
_cell_measurement_reflns_used    665
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      2.6
_cell_volume                     7177.2(9)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_molecular_graphics
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
_computing_publication_material  'CIFTAB-2013/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            130022
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.090
_diffrn_reflns_theta_min         2.597
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
; 
 Flack x determined using 5726 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.035(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         12750
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0392
_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)+(0.0840P)²+2.3094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                12379
_reflns_number_total             12750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b11348_si_014.cif
_cod_data_source_block           007-16060
_cod_depositor_comments
'Adding full bibliography for 4125336--4125366.cif.'
_cod_original_formula_sum        'C29.25 H54.50 Cl N6 O6.25'
_cod_database_code               4125366
_shelx_shelxl_version_number     2014/7
_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   0.788
_shelx_estimated_absorpt_t_max   0.902
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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
Cl1 Cl 0.60365(3) 0.38326(6) 0.53020(5) 0.0440(2) Uani 1 1 d . . .
Cl2 Cl 0.46314(4) 0.25492(7) 0.78872(6) 0.0523(2) Uani 1 1 d . . .
O1A O 0.60645(10) 0.36398(16) 0.90417(14) 0.0439(6) Uani 1 1 d . . .
O2A O 0.70359(9) 0.57177(15) 1.06711(12) 0.0347(5) Uani 1 1 d . . .
O3A O 0.74654(9) 0.35665(14) 0.97250(12) 0.0346(5) Uani 1 1 d . . .
O4A O 0.65956(8) 0.43866(13) 0.78120(12) 0.0297(4) Uani 1 1 d . . .
O5A O 0.57386(9) 0.11132(14) 0.80730(13) 0.0332(5) Uani 1 1 d . . .
O6A O 0.58765(9) 0.13906(14) 0.68943(12) 0.0328(5) Uani 1 1 d . . .
N1A N 0.66280(10) 0.50979(17) 0.95112(15) 0.0278(5) Uani 1 1 d . . .
H1A H 0.6651(12) 0.492(2) 0.910(2) 0.015(7) Uiso 1 1 d . . .
N2A N 0.75420(9) 0.48511(16) 0.91566(14) 0.0236(5) Uani 1 1 d . . .
H2A H 0.7544(12) 0.510(2) 0.873(2) 0.020(8) Uiso 1 1 d . . .
N3A N 0.70052(9) 0.31102(15) 0.80349(14) 0.0245(5) Uani 1 1 d . . .
N4A N 0.59583(9) 0.24350(16) 0.78250(14) 0.0256(5) Uani 1 1 d . . .
H4A H 0.5916(14) 0.258(3) 0.830(2) 0.033(9) Uiso 1 1 d . . .
N5A N 0.57775(12) 0.3676(2) 1.01033(18) 0.0419(7) Uani 1 1 d . . .
N6A N 0.51373(10) 0.34716(17) 0.68183(17) 0.0336(6) Uani 1 1 d . . .
H6A H 0.505(2) 0.311(4) 0.722(3) 0.074(16) Uiso 1 1 d . . .
C1A C 0.56812(19) 0.4123(3) 1.0775(3) 0.0599(11) Uani 1 1 d . . .
H1AA H 0.5988 0.4095 1.1226 0.090 Uiso 1 1 calc R U .
H1AB H 0.5395 0.3844 1.0910 0.090 Uiso 1 1 calc R U .
H1AC H 0.5595 0.4729 1.0637 0.090 Uiso 1 1 calc R U .
C2A C 0.56653(18) 0.2748(3) 1.0009(3) 0.0554(10) Uani 1 1 d . . .
H2AA H 0.5387 0.2651 0.9526 0.083 Uiso 1 1 calc R U .
H2AB H 0.5563 0.2536 1.0461 0.083 Uiso 1 1 calc R U .
H2AC H 0.5972 0.2437 0.9977 0.083 Uiso 1 1 calc R U .
C3A C 0.59887(12) 0.4046(2) 0.95944(18) 0.0320(6) Uani 1 1 d . . .
C4A C 0.61513(12) 0.4995(2) 0.97104(18) 0.0310(6) Uani 1 1 d . . .
H4AA H 0.6212 0.5147 1.0277 0.037 Uiso 1 1 calc R U .
C5A C 0.70484(11) 0.54018(18) 1.00446(17) 0.0269(6) Uani 1 1 d . . .
C6A C 0.75501(12) 0.53872(19) 0.98314(16) 0.0269(6) Uani 1 1 d . . .
C7A C 0.77651(13) 0.6301(2) 0.97372(18) 0.0344(7) Uani 1 1 d . . .
H7AA H 0.7756 0.6442 0.9190 0.041 Uiso 1 1 calc R U .
H7AB H 0.7612 0.6771 0.9973 0.041 Uiso 1 1 calc R U .
C8A C 0.82944(13) 0.6008(3) 1.0253(2) 0.0422(8) Uani 1 1 d . . .
H8AA H 0.8533 0.5840 0.9951 0.051 Uiso 1 1 calc R U .
H8AB H 0.8458 0.6420 1.0678 0.051 Uiso 1 1 calc R U .
C9A C 0.80350(12) 0.5238(2) 1.05287(18) 0.0329(7) Uani 1 1 d . . .
H9AA H 0.7979 0.5325 1.1050 0.040 Uiso 1 1 calc R U .
H9AB H 0.8205 0.4677 1.0506 0.040 Uiso 1 1 calc R U .
C10A C 0.74973(10) 0.39844(19) 0.91623(16) 0.0259(6) Uani 1 1 d . . .
C11A C 0.74986(11) 0.35431(18) 0.83838(16) 0.0246(6) Uani 1 1 d . . .
H11A H 0.7566 0.3979 0.8009 0.029 Uiso 1 1 calc R U .
C12A C 0.78890(12) 0.28079(19) 0.85121(18) 0.0299(6) Uani 1 1 d . . .
H12A H 0.8208 0.3004 0.8407 0.036 Uiso 1 1 calc R U .
H12B H 0.7972 0.2586 0.9057 0.036 Uiso 1 1 calc R U .
C13A C 0.76229(12) 0.21160(19) 0.79240(18) 0.0294(6) Uani 1 1 d . . .
H13A H 0.7651 0.2243 0.7392 0.035 Uiso 1 1 calc R U .
H13B H 0.7769 0.1536 0.8089 0.035 Uiso 1 1 calc R U .
C14A C 0.70710(11) 0.21731(18) 0.79440(17) 0.0261(6) Uani 1 1 d . . .
H14A H 0.6832 0.1954 0.7450 0.031 Uiso 1 1 calc R U .
H14B H 0.7019 0.1846 0.8394 0.031 Uiso 1 1 calc R U .
C15A C 0.65815(11) 0.35893(18) 0.77586(16) 0.0244(6) Uani 1 1 d . . .
C16A C 0.60770(11) 0.31257(18) 0.73563(16) 0.0254(6) Uani 1 1 d . . .
H16A H 0.6104 0.2872 0.6852 0.030 Uiso 1 1 calc R U .
C17A C 0.58549(11) 0.16210(18) 0.75364(18) 0.0268(6) Uani 1 1 d . . .
C18A C 0.55176(13) 0.0246(2) 0.7848(2) 0.0387(7) Uani 1 1 d . . .
C19A C 0.59072(14) -0.0348(2) 0.7661(3) 0.0467(9) Uani 1 1 d . . .
H19A H 0.5997 -0.0128 0.7200 0.070 Uiso 1 1 calc R U .
H19B H 0.5762 -0.0930 0.7549 0.070 Uiso 1 1 calc R U .
H19C H 0.6215 -0.0371 0.8112 0.070 Uiso 1 1 calc R U .
C20A C 0.50316(14) 0.0319(2) 0.7158(3) 0.0495(9) Uani 1 1 d . . .
H20A H 0.4816 0.0784 0.7261 0.074 Uiso 1 1 calc R U .
H20B H 0.4844 -0.0229 0.7094 0.074 Uiso 1 1 calc R U .
H20C H 0.5124 0.0449 0.6676 0.074 Uiso 1 1 calc R U .
C21A C 0.53906(18) -0.0033(3) 0.8586(3) 0.0591(11) Uani 1 1 d . . .
H21A H 0.5708 -0.0127 0.9008 0.089 Uiso 1 1 calc R U .
H21B H 0.5193 -0.0572 0.8484 0.089 Uiso 1 1 calc R U .
H21C H 0.5188 0.0418 0.8743 0.089 Uiso 1 1 calc R U .
C22A C 0.57328(12) 0.5587(2) 0.9215(2) 0.0353(7) Uani 1 1 d . . .
H22A H 0.5406 0.5451 0.9327 0.042 Uiso 1 1 calc R U .
H22B H 0.5687 0.5464 0.8652 0.042 Uiso 1 1 calc R U .
C23A C 0.58456(14) 0.6552(2) 0.9363(2) 0.0433(8) Uani 1 1 d . . .
H23A H 0.6193 0.6668 0.9303 0.052 Uiso 1 1 calc R U .
C24A C 0.54594(17) 0.7089(3) 0.8750(3) 0.0596(11) Uani 1 1 d . . .
H24A H 0.5475 0.6931 0.8223 0.089 Uiso 1 1 calc R U .
H24B H 0.5541 0.7705 0.8843 0.089 Uiso 1 1 calc R U .
H24C H 0.5114 0.6978 0.8790 0.089 Uiso 1 1 calc R U .
C25A C 0.58513(17) 0.6821(3) 1.0189(3) 0.0567(10) Uani 1 1 d . . .
H25A H 0.5518 0.6692 1.0270 0.085 Uiso 1 1 calc R U .
H25B H 0.5919 0.7442 1.0256 0.085 Uiso 1 1 calc R U .
H25C H 0.6120 0.6501 1.0574 0.085 Uiso 1 1 calc R U .
C26A C 0.56656(11) 0.38181(19) 0.71618(18) 0.0309(6) Uani 1 1 d . . .
H26A H 0.5677 0.4142 0.7648 0.037 Uiso 1 1 calc R U .
H26B H 0.5742 0.4231 0.6785 0.037 Uiso 1 1 calc R U .
C27A C 0.47657(15) 0.4209(2) 0.6690(3) 0.0522(10) Uani 1 1 d . . .
H27A H 0.4800 0.4505 0.7190 0.078 Uiso 1 1 calc R U .
H27B H 0.4416 0.3988 0.6482 0.078 Uiso 1 1 calc R U .
H27C H 0.4838 0.4617 0.6313 0.078 Uiso 1 1 calc R U .
C28A C 0.50794(12) 0.2960(2) 0.60891(19) 0.0358(7) Uani 1 1 d . . .
H28A H 0.5218 0.3290 0.5725 0.054 Uiso 1 1 calc R U .
H28B H 0.4716 0.2840 0.5840 0.054 Uiso 1 1 calc R U .
H28C H 0.5266 0.2414 0.6221 0.054 Uiso 1 1 calc R U .
O1B O 0.19099(9) 0.18867(15) 0.59472(13) 0.0342(5) Uani 1 1 d . . .
O2B O 0.27170(8) 0.07217(13) 0.78460(12) 0.0298(4) Uani 1 1 d . . .
O3B O 0.31912(8) 0.05812(13) 0.59759(12) 0.0293(4) Uani 1 1 d . . .
O4B O 0.31218(8) 0.29230(13) 0.59581(12) 0.0283(4) Uani 1 1 d . . .
O5B O 0.13506(8) 0.21060(14) 0.39962(14) 0.0361(5) Uani 1 1 d . . .
O6B O 0.17826(9) 0.28938(15) 0.33044(13) 0.0349(5) Uani 1 1 d . . .
N1B N 0.28344(10) 0.19171(16) 0.72078(15) 0.0262(5) Uani 1 1 d . . .
H1B H 0.3020(13) 0.217(2) 0.694(2) 0.026(8) Uiso 1 1 d . . .
N2B N 0.37215(10) 0.12885(17) 0.69964(15) 0.0256(5) Uani 1 1 d . . .
H2B H 0.3926(14) 0.162(2) 0.715(2) 0.017(8) Uiso 1 1 d . . .
N3B N 0.33053(9) 0.20318(15) 0.50764(14) 0.0252(5) Uani 1 1 d . . .
N4B N 0.21391(10) 0.25477(16) 0.45837(16) 0.0282(5) Uani 1 1 d . . .
H4B H 0.2091(12) 0.239(2) 0.497(2) 0.018(8) Uiso 1 1 d . . .
N5B N 0.15041(11) 0.16011(18) 0.68622(18) 0.0364(6) Uani 1 1 d . . .
N6B N 0.29330(9) 0.45436(15) 0.46657(14) 0.0240(5) Uani 1 1 d . . .
H6B H 0.3254(16) 0.417(3) 0.488(2) 0.045(11) Uiso 1 1 d . . .
C1B C 0.10556(14) 0.1267(2) 0.6265(3) 0.0469(9) Uani 1 1 d . . .
H1BA H 0.1075 0.1430 0.5742 0.070 Uiso 1 1 calc R U .
H1BB H 0.0744 0.1512 0.6350 0.070 Uiso 1 1 calc R U .
H1BC H 0.1047 0.0635 0.6305 0.070 Uiso 1 1 calc R U .
C2B C 0.14927(16) 0.1516(3) 0.7676(2) 0.0488(9) Uani 1 1 d . . .
H2BA H 0.1823 0.1294 0.7999 0.073 Uiso 1 1 calc R U .
H2BB H 0.1220 0.1113 0.7700 0.073 Uiso 1 1 calc R U .
H2BC H 0.1428 0.2082 0.7875 0.073 Uiso 1 1 calc R U .
C3B C 0.19021(12) 0.18935(18) 0.66394(18) 0.0289(6) Uani 1 1 d . . .
C4B C 0.23558(12) 0.22911(18) 0.72603(17) 0.0287(6) Uani 1 1 d . . .
H4BA H 0.2318 0.2170 0.7794 0.034 Uiso 1 1 calc R U .
C5B C 0.29889(11) 0.11507(18) 0.75317(16) 0.0245(6) Uani 1 1 d . . .
C6B C 0.35256(11) 0.08453(18) 0.75640(17) 0.0260(6) Uani 1 1 d . . .
C7B C 0.38735(13) 0.0893(2) 0.84274(18) 0.0359(7) Uani 1 1 d . . .
H7BA H 0.4230 0.1071 0.8476 0.043 Uiso 1 1 calc R U .
H7BB H 0.3727 0.1242 0.8777 0.043 Uiso 1 1 calc R U .
C8B C 0.38079(14) -0.0090(2) 0.8505(2) 0.0419(8) Uani 1 1 d . . .
H8BA H 0.4135 -0.0405 0.8713 0.050 Uiso 1 1 calc R U .
H8BB H 0.3562 -0.0247 0.8798 0.050 Uiso 1 1 calc R U .
C9B C 0.35831(13) -0.01533(19) 0.76061(19) 0.0318(6) Uani 1 1 d . . .
H9BA H 0.3253 -0.0467 0.7436 0.038 Uiso 1 1 calc R U .
H9BB H 0.3827 -0.0380 0.7336 0.038 Uiso 1 1 calc R U .
C10B C 0.35274(10) 0.11231(18) 0.62305(16) 0.0238(6) Uani 1 1 d . . .
C11B C 0.37388(11) 0.16558(18) 0.56711(17) 0.0250(6) Uani 1 1 d . . .
H11B H 0.3977 0.2116 0.5961 0.030 Uiso 1 1 calc R U .
C12B C 0.39966(12) 0.1093(2) 0.51832(19) 0.0350(7) Uani 1 1 d . . .
H12C H 0.4267 0.1420 0.5036 0.042 Uiso 1 1 calc R U .
H12D H 0.4151 0.0570 0.5479 0.042 Uiso 1 1 calc R U .
C13B C 0.35652(13) 0.0852(2) 0.44597(19) 0.0347(7) Uani 1 1 d . . .
H13C H 0.3364 0.0360 0.4569 0.042 Uiso 1 1 calc R U .
H13D H 0.3699 0.0701 0.4014 0.042 Uiso 1 1 calc R U .
C14B C 0.32443(13) 0.16715(19) 0.42884(17) 0.0306(6) Uani 1 1 d . . .
H14C H 0.3375 0.2076 0.3959 0.037 Uiso 1 1 calc R U .
H14D H 0.2881 0.1538 0.4020 0.037 Uiso 1 1 calc R U .
C15B C 0.30360(11) 0.26640(17) 0.52761(16) 0.0234(6) Uani 1 1 d . . .
C16B C 0.25947(11) 0.30461(18) 0.46256(17) 0.0250(6) Uani 1 1 d . . .
H16B H 0.2676 0.3004 0.4113 0.030 Uiso 1 1 calc R U .
C17B C 0.17566(11) 0.25470(19) 0.39017(18) 0.0288(6) Uani 1 1 d . . .
C18B C 0.08916(13) 0.1981(2) 0.3324(2) 0.0425(8) Uani 1 1 d . . .
C19B C 0.05423(16) 0.1498(3) 0.3706(3) 0.0600(11) Uani 1 1 d . . .
H19D H 0.0708 0.0958 0.3937 0.090 Uiso 1 1 calc R U .
H19E H 0.0219 0.1364 0.3309 0.090 Uiso 1 1 calc R U .
H19F H 0.0475 0.1857 0.4119 0.090 Uiso 1 1 calc R U .
C20B C 0.10246(18) 0.1437(3) 0.2701(3) 0.0574(11) Uani 1 1 d . . .
H20D H 0.1246 0.1770 0.2462 0.086 Uiso 1 1 calc R U .
H20E H 0.0710 0.1277 0.2296 0.086 Uiso 1 1 calc R U .
H20F H 0.1204 0.0913 0.2943 0.086 Uiso 1 1 calc R U .
C21B C 0.06606(15) 0.2856(3) 0.3012(3) 0.0522(10) Uani 1 1 d . . .
H21D H 0.0609 0.3201 0.3446 0.078 Uiso 1 1 calc R U .
H21E H 0.0331 0.2767 0.2615 0.078 Uiso 1 1 calc R U .
H21F H 0.0894 0.3162 0.2774 0.078 Uiso 1 1 calc R U .
C22B C 0.23462(14) 0.3270(2) 0.71305(19) 0.0334(7) Uani 1 1 d . . .
H22C H 0.2350 0.3382 0.6584 0.040 Uiso 1 1 calc R U .
H22D H 0.2020 0.3500 0.7188 0.040 Uiso 1 1 calc R U .
C23B C 0.27887(16) 0.3766(2) 0.7688(2) 0.0438(8) Uani 1 1 d . . .
H23B H 0.3114 0.3568 0.7589 0.053 Uiso 1 1 calc R U .
C24B C 0.2832(2) 0.3596(3) 0.8552(2) 0.0601(12) Uani 1 1 d . . .
H24D H 0.2500 0.3702 0.8645 0.090 Uiso 1 1 calc R U .
H24E H 0.3089 0.3983 0.8883 0.090 Uiso 1 1 calc R U .
H24F H 0.2934 0.2994 0.8681 0.090 Uiso 1 1 calc R U .
C25B C 0.2728(2) 0.4726(2) 0.7504(3) 0.0573(11) Uani 1 1 d . . .
H25D H 0.2708 0.4821 0.6951 0.086 Uiso 1 1 calc R U .
H25E H 0.3023 0.5039 0.7839 0.086 Uiso 1 1 calc R U .
H25F H 0.2413 0.4936 0.7604 0.086 Uiso 1 1 calc R U .
C26B C 0.25142(11) 0.39908(18) 0.48003(17) 0.0255(6) Uani 1 1 d . . .
H26C H 0.2179 0.4190 0.4456 0.031 Uiso 1 1 calc R U .
H26D H 0.2510 0.4049 0.5353 0.031 Uiso 1 1 calc R U .
C27B C 0.30141(13) 0.5330(2) 0.51648(19) 0.0341(7) Uani 1 1 d . . .
H27D H 0.2697 0.5669 0.5040 0.051 Uiso 1 1 calc R U .
H27E H 0.3288 0.5680 0.5064 0.051 Uiso 1 1 calc R U .
H27F H 0.3111 0.5161 0.5720 0.051 Uiso 1 1 calc R U .
C28B C 0.28282(11) 0.47705(19) 0.38151(17) 0.0269(6) Uani 1 1 d . . .
H28D H 0.2750 0.4243 0.3497 0.040 Uiso 1 1 calc R U .
H28E H 0.3130 0.5051 0.3731 0.040 Uiso 1 1 calc R U .
H28F H 0.2536 0.5166 0.3660 0.040 Uiso 1 1 calc R U .
C1 C 0.5970(3) -0.1426(4) 0.5490(6) 0.133(4) Uani 1 1 d . . .
H1C H 0.6151 -0.1270 0.5106 0.199 Uiso 1 1 calc R U .
H1D H 0.5942 -0.2056 0.5512 0.199 Uiso 1 1 calc R U .
H1E H 0.6161 -0.1206 0.6010 0.199 Uiso 1 1 calc R U .
C2 C 0.5464(4) -0.1049(6) 0.5258(7) 0.137(4) Uani 1 1 d . . .
H2C H 0.5446 -0.0700 0.5716 0.164 Uiso 1 1 calc R U .
H2D H 0.5471 -0.0628 0.4842 0.164 Uiso 1 1 calc R U .
C3 C 0.5000 -0.1436(7) 0.5000 0.137(5) Uani 1 2 d S T P
H3A H 0.4977 -0.1821 0.5433 0.164 Uiso 0.5 1 calc R U P
H3B H 0.5023 -0.1821 0.4567 0.164 Uiso 0.5 1 calc R U P
O1W O 0.5000 0.5136(3) 0.5000 0.0804(15) Uani 1 2 d DS T P
H1W H 0.5335(15) 0.482(5) 0.509(5) 0.121 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'
Cl Cl 0.3639 0.7018 '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'
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
C17A O5A C18A 120.0(3) . .
C5A N1A C4A 120.6(3) . .
C5A N1A H1A 119(2) . .
C4A N1A H1A 120(2) . .
C10A N2A C6A 122.8(2) . .
C10A N2A H2A 118(2) . .
C6A N2A H2A 119(2) . .
C15A N3A C11A 119.4(2) . .
C15A N3A C14A 128.5(2) . .
C11A N3A C14A 111.6(2) . .
C17A N4A C16A 121.6(2) . .
C17A N4A H4A 121(3) . .
C16A N4A H4A 117(3) . .
C3A N5A C1A 124.3(3) . .
C3A N5A C2A 117.3(3) . .
C1A N5A C2A 118.3(3) . .
C28A N6A C26A 113.2(3) . .
C28A N6A C27A 112.0(3) . .
C26A N6A C27A 108.7(3) . .
C28A N6A H6A 109(3) . .
C26A N6A H6A 108(3) . .
C27A N6A H6A 105(3) . .
N5A C1A H1AA 109.5 . .
N5A C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
N5A C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
N5A C2A H2AA 109.5 . .
N5A C2A H2AB 109.5 . .
H2AA C2A H2AB 109.5 . .
N5A C2A H2AC 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
O1A C3A N5A 121.7(3) . .
O1A C3A C4A 119.2(3) . .
N5A C3A C4A 119.0(3) . .
N1A C4A C22A 111.5(3) . .
N1A C4A C3A 108.5(2) . .
C22A C4A C3A 111.0(3) . .
N1A C4A H4AA 108.6 . .
C22A C4A H4AA 108.6 . .
C3A C4A H4AA 108.6 . .
O2A C5A N1A 122.6(3) . .
O2A C5A C6A 119.6(3) . .
N1A C5A C6A 117.7(3) . .
N2A C6A C5A 114.4(2) . .
N2A C6A C9A 112.4(2) . .
C5A C6A C9A 115.2(2) . .
N2A C6A C7A 110.2(2) . .
C5A C6A C7A 114.0(2) . .
C9A C6A C7A 87.7(2) . .
C8A C7A C6A 89.3(3) . .
C8A C7A H7AA 113.8 . .
C6A C7A H7AA 113.8 . .
C8A C7A H7AB 113.8 . .
C6A C7A H7AB 113.8 . .
H7AA C7A H7AB 111.0 . .
C9A C8A C7A 88.8(2) . .
C9A C8A H8AA 113.9 . .
C7A C8A H8AA 113.9 . .
C9A C8A H8AB 113.9 . .
C7A C8A H8AB 113.9 . .
H8AA C8A H8AB 111.1 . .
C8A C9A C6A 89.7(2) . .
C8A C9A H9AA 113.7 . .
C6A C9A H9AA 113.7 . .
C8A C9A H9AB 113.7 . .
C6A C9A H9AB 113.7 . .
H9AA C9A H9AB 110.9 . .
O3A C10A N2A 124.3(3) . .
O3A C10A C11A 121.4(3) . .
N2A C10A C11A 114.2(2) . .
N3A C11A C12A 103.8(2) . .
N3A C11A C10A 109.9(2) . .
C12A C11A C10A 112.1(2) . .
N3A C11A H11A 110.3 . .
C12A C11A H11A 110.3 . .
C10A C11A H11A 110.3 . .
C13A C12A C11A 104.2(2) . .
C13A C12A H12A 110.9 . .
C11A C12A H12A 110.9 . .
C13A C12A H12B 110.9 . .
C11A C12A H12B 110.9 . .
H12A C12A H12B 108.9 . .
C14A C13A C12A 102.9(2) . .
C14A C13A H13A 111.2 . .
C12A C13A H13A 111.2 . .
C14A C13A H13B 111.2 . .
C12A C13A H13B 111.2 . .
H13A C13A H13B 109.1 . .
N3A C14A C13A 102.3(2) . .
N3A C14A H14A 111.3 . .
C13A C14A H14A 111.3 . .
N3A C14A H14B 111.3 . .
C13A C14A H14B 111.3 . .
H14A C14A H14B 109.2 . .
O4A C15A N3A 121.2(3) . .
O4A C15A C16A 120.4(3) . .
N3A C15A C16A 118.4(2) . .
N4A C16A C26A 112.2(2) . .
N4A C16A C15A 113.4(2) . .
C26A C16A C15A 106.4(2) . .
N4A C16A H16A 108.2 . .
C26A C16A H16A 108.2 . .
C15A C16A H16A 108.2 . .
O6A C17A O5A 125.6(3) . .
O6A C17A N4A 124.5(3) . .
O5A C17A N4A 109.9(2) . .
O5A C18A C21A 101.6(3) . .
O5A C18A C19A 110.7(3) . .
C21A C18A C19A 111.6(3) . .
O5A C18A C20A 110.0(3) . .
C21A C18A C20A 110.7(3) . .
C19A C18A C20A 111.8(3) . .
C18A C19A H19A 109.5 . .
C18A C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
C18A C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C18A C20A H20A 109.5 . .
C18A C20A H20B 109.5 . .
H20A C20A H20B 109.5 . .
C18A C20A H20C 109.5 . .
H20A C20A H20C 109.5 . .
H20B C20A H20C 109.5 . .
C18A C21A H21A 109.5 . .
C18A C21A H21B 109.5 . .
H21A C21A H21B 109.5 . .
C18A C21A H21C 109.5 . .
H21A C21A H21C 109.5 . .
H21B C21A H21C 109.5 . .
C4A C22A C23A 113.9(3) . .
C4A C22A H22A 108.8 . .
C23A C22A H22A 108.8 . .
C4A C22A H22B 108.8 . .
C23A C22A H22B 108.8 . .
H22A C22A H22B 107.7 . .
C25A C23A C24A 110.6(3) . .
C25A C23A C22A 112.2(3) . .
C24A C23A C22A 110.2(3) . .
C25A C23A H23A 107.9 . .
C24A C23A H23A 107.9 . .
C22A C23A H23A 107.9 . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C23A C25A H25A 109.5 . .
C23A C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
C23A C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
N6A C26A C16A 113.8(2) . .
N6A C26A H26A 108.8 . .
C16A C26A H26A 108.8 . .
N6A C26A H26B 108.8 . .
C16A C26A H26B 108.8 . .
H26A C26A H26B 107.7 . .
N6A C27A H27A 109.5 . .
N6A C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
N6A C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
N6A C28A H28A 109.5 . .
N6A C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
N6A C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C17B O5B C18B 120.1(3) . .
C5B N1B C4B 120.3(2) . .
C5B N1B H1B 118(2) . .
C4B N1B H1B 121(2) . .
C10B N2B C6B 120.2(3) . .
C10B N2B H2B 122(3) . .
C6B N2B H2B 118(3) . .
C15B N3B C11B 119.6(2) . .
C15B N3B C14B 127.7(2) . .
C11B N3B C14B 112.6(2) . .
C17B N4B C16B 118.4(3) . .
C17B N4B H4B 121(2) . .
C16B N4B H4B 119(2) . .
C3B N5B C2B 125.1(3) . .
C3B N5B C1B 119.1(3) . .
C2B N5B C1B 115.7(3) . .
C27B N6B C28B 111.3(2) . .
C27B N6B C26B 111.2(2) . .
C28B N6B C26B 111.2(2) . .
C27B N6B H6B 106(2) . .
C28B N6B H6B 113(2) . .
C26B N6B H6B 104(2) . .
N5B C1B H1BA 109.5 . .
N5B C1B H1BB 109.5 . .
H1BA C1B H1BB 109.5 . .
N5B C1B H1BC 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
N5B C2B H2BA 109.5 . .
N5B C2B H2BB 109.5 . .
H2BA C2B H2BB 109.5 . .
N5B C2B H2BC 109.5 . .
H2BA C2B H2BC 109.5 . .
H2BB C2B H2BC 109.5 . .
O1B C3B N5B 122.7(3) . .
O1B C3B C4B 118.6(3) . .
N5B C3B C4B 118.7(3) . .
N1B C4B C3B 110.4(2) . .
N1B C4B C22B 111.1(2) . .
C3B C4B C22B 108.3(3) . .
N1B C4B H4BA 109.0 . .
C3B C4B H4BA 109.0 . .
C22B C4B H4BA 109.0 . .
O2B C5B N1B 120.9(3) . .
O2B C5B C6B 120.6(3) . .
N1B C5B C6B 118.2(2) . .
N2B C6B C5B 111.8(2) . .
N2B C6B C9B 117.0(2) . .
C5B C6B C9B 113.1(2) . .
N2B C6B C7B 115.0(2) . .
C5B C6B C7B 109.2(2) . .
C9B C6B C7B 88.6(2) . .
C8B C7B C6B 89.3(2) . .
C8B C7B H7BA 113.8 . .
C6B C7B H7BA 113.8 . .
C8B C7B H7BB 113.8 . .
C6B C7B H7BB 113.8 . .
H7BA C7B H7BB 111.0 . .
C9B C8B C7B 89.5(2) . .
C9B C8B H8BA 113.7 . .
C7B C8B H8BA 113.7 . .
C9B C8B H8BB 113.7 . .
C7B C8B H8BB 113.7 . .
H8BA C8B H8BB 111.0 . .
C8B C9B C6B 89.5(2) . .
C8B C9B H9BA 113.7 . .
C6B C9B H9BA 113.7 . .
C8B C9B H9BB 113.7 . .
C6B C9B H9BB 113.7 . .
H9BA C9B H9BB 111.0 . .
O3B C10B N2B 122.7(3) . .
O3B C10B C11B 120.7(3) . .
N2B C10B C11B 116.6(2) . .
N3B C11B C10B 107.9(2) . .
N3B C11B C12B 103.0(2) . .
C10B C11B C12B 112.5(2) . .
N3B C11B H11B 111.1 . .
C10B C11B H11B 111.1 . .
C12B C11B H11B 111.1 . .
C13B C12B C11B 104.3(2) . .
C13B C12B H12C 110.9 . .
C11B C12B H12C 110.9 . .
C13B C12B H12D 110.9 . .
C11B C12B H12D 110.9 . .
H12C C12B H12D 108.9 . .
C12B C13B C14B 103.1(3) . .
C12B C13B H13C 111.1 . .
C14B C13B H13C 111.1 . .
C12B C13B H13D 111.1 . .
C14B C13B H13D 111.1 . .
H13C C13B H13D 109.1 . .
N3B C14B C13B 103.0(2) . .
N3B C14B H14C 111.2 . .
C13B C14B H14C 111.2 . .
N3B C14B H14D 111.2 . .
C13B C14B H14D 111.2 . .
H14C C14B H14D 109.1 . .
O4B C15B N3B 122.5(3) . .
O4B C15B C16B 120.2(2) . .
N3B C15B C16B 117.2(2) . .
N4B C16B C26B 110.5(2) . .
N4B C16B C15B 108.1(2) . .
C26B C16B C15B 110.2(2) . .
N4B C16B H16B 109.3 . .
C26B C16B H16B 109.3 . .
C15B C16B H16B 109.3 . .
O6B C17B O5B 126.2(3) . .
O6B C17B N4B 124.1(3) . .
O5B C17B N4B 109.7(3) . .
O5B C18B C20B 109.8(3) . .
O5B C18B C19B 101.5(3) . .
C20B C18B C19B 111.5(3) . .
O5B C18B C21B 110.1(3) . .
C20B C18B C21B 112.8(4) . .
C19B C18B C21B 110.7(3) . .
C18B C19B H19D 109.5 . .
C18B C19B H19E 109.5 . .
H19D C19B H19E 109.5 . .
C18B C19B H19F 109.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
C18B C20B H20D 109.5 . .
C18B C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
C18B C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
C18B C21B H21D 109.5 . .
C18B C21B H21E 109.5 . .
H21D C21B H21E 109.5 . .
C18B C21B H21F 109.5 . .
H21D C21B H21F 109.5 . .
H21E C21B H21F 109.5 . .
C23B C22B C4B 115.0(3) . .
C23B C22B H22C 108.5 . .
C4B C22B H22C 108.5 . .
C23B C22B H22D 108.5 . .
C4B C22B H22D 108.5 . .
H22C C22B H22D 107.5 . .
C25B C23B C24B 110.8(3) . .
C25B C23B C22B 109.5(3) . .
C24B C23B C22B 112.5(3) . .
C25B C23B H23B 108.0 . .
C24B C23B H23B 108.0 . .
C22B C23B H23B 108.0 . .
C23B C24B H24D 109.5 . .
C23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C23B C25B H25D 109.5 . .
C23B C25B H25E 109.5 . .
H25D C25B H25E 109.5 . .
C23B C25B H25F 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
N6B C26B C16B 110.7(2) . .
N6B C26B H26C 109.5 . .
C16B C26B H26C 109.5 . .
N6B C26B H26D 109.5 . .
C16B C26B H26D 109.5 . .
H26C C26B H26D 108.1 . .
N6B C27B H27D 109.5 . .
N6B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
N6B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
N6B C28B H28D 109.5 . .
N6B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
N6B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C2 C1 H1C 109.5 . .
C2 C1 H1D 109.5 . .
H1C C1 H1D 109.5 . .
C2 C1 H1E 109.5 . .
H1C C1 H1E 109.5 . .
H1D C1 H1E 109.5 . .
C3 C2 C1 129.9(8) . .
C3 C2 H2C 104.8 . .
C1 C2 H2C 104.8 . .
C3 C2 H2D 104.8 . .
C1 C2 H2D 104.8 . .
H2C C2 H2D 105.8 . .
C2 C3 C2 127.6(12) . 2_656
C2 C3 H3A 105.4 . .
C2 C3 H3A 105.4 2_656 .
C2 C3 H3B 105.4 . .
C2 C3 H3B 105.4 2_656 .
H3A C3 H3B 106.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C3A 1.232(4) .
O2A C5A 1.225(4) .
O3A C10A 1.214(4) .
O4A C15A 1.237(4) .
O5A C17A 1.342(4) .
O5A C18A 1.478(4) .
O6A C17A 1.213(4) .
N1A C5A 1.345(4) .
N1A C4A 1.451(4) .
N1A H1A 0.79(4) .
N2A C10A 1.346(4) .
N2A C6A 1.452(4) .
N2A H2A 0.85(4) .
N3A C15A 1.341(4) .
N3A C11A 1.471(4) .
N3A C14A 1.475(4) .
N4A C17A 1.358(4) .
N4A C16A 1.447(4) .
N4A H4A 0.92(4) .
N5A C3A 1.333(4) .
N5A C1A 1.467(5) .
N5A C2A 1.468(5) .
N6A C28A 1.487(4) .
N6A C26A 1.493(4) .
N6A C27A 1.499(4) .
N6A H6A 0.99(6) .
C1A H1AA 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
C2A H2AA 0.9800 .
C2A H2AB 0.9800 .
C2A H2AC 0.9800 .
C3A C4A 1.530(5) .
C4A C22A 1.529(5) .
C4A H4AA 1.0000 .
C5A C6A 1.522(4) .
C6A C9A 1.547(4) .
C6A C7A 1.557(4) .
C7A C8A 1.539(5) .
C7A H7AA 0.9900 .
C7A H7AB 0.9900 .
C8A C9A 1.536(5) .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C9A H9AA 0.9900 .
C9A H9AB 0.9900 .
C10A C11A 1.543(4) .
C11A C12A 1.529(4) .
C11A H11A 1.0000 .
C12A C13A 1.525(4) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A C14A 1.519(4) .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A C16A 1.534(4) .
C16A C26A 1.517(4) .
C16A H16A 1.0000 .
C18A C21A 1.512(6) .
C18A C19A 1.513(5) .
C18A C20A 1.528(5) .
C19A H19A 0.9800 .
C19A H19B 0.9800 .
C19A H19C 0.9800 .
C20A H20A 0.9800 .
C20A H20B 0.9800 .
C20A H20C 0.9800 .
C21A H21A 0.9800 .
C21A H21B 0.9800 .
C21A H21C 0.9800 .
C22A C23A 1.530(5) .
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C23A C25A 1.522(6) .
C23A C24A 1.525(6) .
C23A H23A 1.0000 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
C27A H27A 0.9800 .
C27A H27B 0.9800 .
C27A H27C 0.9800 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
O1B C3B 1.236(4) .
O2B C5B 1.241(4) .
O3B C10B 1.229(4) .
O4B C15B 1.233(3) .
O5B C17B 1.352(4) .
O5B C18B 1.473(4) .
O6B C17B 1.209(4) .
N1B C5B 1.332(4) .
N1B C4B 1.455(4) .
N1B H1B 0.88(4) .
N2B C10B 1.335(4) .
N2B C6B 1.443(4) .
N2B H2B 0.75(4) .
N3B C15B 1.331(4) .
N3B C11B 1.460(4) .
N3B C14B 1.471(4) .
N4B C17B 1.352(4) .
N4B C16B 1.446(4) .
N4B H4B 0.78(4) .
N5B C3B 1.337(4) .
N5B C2B 1.461(5) .
N5B C1B 1.463(5) .
N6B C27B 1.484(4) .
N6B C28B 1.496(4) .
N6B C26B 1.500(3) .
N6B H6B 1.02(4) .
C1B H1BA 0.9800 .
C1B H1BB 0.9800 .
C1B H1BC 0.9800 .
C2B H2BA 0.9800 .
C2B H2BB 0.9800 .
C2B H2BC 0.9800 .
C3B C4B 1.530(4) .
C4B C22B 1.530(4) .
C4B H4BA 1.0000 .
C5B C6B 1.524(4) .
C6B C9B 1.552(4) .
C6B C7B 1.556(4) .
C7B C8B 1.542(5) .
C7B H7BA 0.9900 .
C7B H7BB 0.9900 .
C8B C9B 1.539(5) .
C8B H8BA 0.9900 .
C8B H8BB 0.9900 .
C9B H9BA 0.9900 .
C9B H9BB 0.9900 .
C10B C11B 1.526(4) .
C11B C12B 1.535(4) .
C11B H11B 1.0000 .
C12B C13B 1.518(5) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C13B C14B 1.520(4) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B C16B 1.527(4) .
C16B C26B 1.523(4) .
C16B H16B 1.0000 .
C18B C20B 1.515(6) .
C18B C19B 1.517(6) .
C18B C21B 1.528(5) .
C19B H19D 0.9800 .
C19B H19E 0.9800 .
C19B H19F 0.9800 .
C20B H20D 0.9800 .
C20B H20E 0.9800 .
C20B H20F 0.9800 .
C21B H21D 0.9800 .
C21B H21E 0.9800 .
C21B H21F 0.9800 .
C22B C23B 1.528(5) .
C22B H22C 0.9900 .
C22B H22D 0.9900 .
C23B C25B 1.519(5) .
C23B C24B 1.528(5) .
C23B H23B 1.0000 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C25B H25F 0.9800 .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
C1 C2 1.445(12) .
C1 H1C 0.9800 .
C1 H1D 0.9800 .
C1 H1E 0.9800 .
C2 C3 1.355(9) .
C2 H2C 0.9900 .
C2 H2D 0.9900 .
C3 C2 1.355(9) 2_656
C3 H3A 0.9900 .
C3 H3B 0.9900 .
O1W H1W 1.004(7) .
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 O4A 0.79(4) 2.40(4) 3.190(3) 172(3) .
N2A H2A O2B 0.85(4) 2.01(4) 2.847(3) 167(3) 3
N4A H4A O1A 0.92(4) 2.06(4) 2.805(3) 137(3) .
N6A H6A Cl2 0.99(6) 2.06(6) 3.010(3) 160(5) .
N1B H1B O4B 0.88(4) 2.18(4) 2.995(3) 154(3) .
N2B H2B Cl2 0.75(4) 2.46(4) 3.194(3) 169(3) .
N4B H4B O1B 0.78(4) 2.08(4) 2.859(4) 174(3) .
N6B H6B Cl1 1.02(4) 2.12(4) 3.004(3) 144(3) 2_656
C7B H7BA Cl2 0.99 2.86 3.592(3) 131.4 .
O1W H1W Cl1 1.004(7) 2.396(17) 3.387(3) 169(6) .
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_4
C1A N5A C3A O1A 179.5(4) .
C2A N5A C3A O1A 3.5(5) .
C1A N5A C3A C4A 0.8(5) .
C2A N5A C3A C4A -175.2(3) .
C5A N1A C4A C22A 116.2(3) .
C5A N1A C4A C3A -121.3(3) .
O1A C3A C4A N1A -37.0(4) .
N5A C3A C4A N1A 141.7(3) .
O1A C3A C4A C22A 85.9(4) .
N5A C3A C4A C22A -95.4(4) .
C4A N1A C5A O2A -10.6(4) .
C4A N1A C5A C6A 172.5(3) .
C10A N2A C6A C5A -66.8(3) .
C10A N2A C6A C9A 67.0(4) .
C10A N2A C6A C7A 163.1(3) .
O2A C5A C6A N2A 168.4(3) .
N1A C5A C6A N2A -14.6(4) .
O2A C5A C6A C9A 35.9(4) .
N1A C5A C6A C9A -147.1(3) .
O2A C5A C6A C7A -63.4(4) .
N1A C5A C6A C7A 113.6(3) .
N2A C6A C7A C8A -97.1(3) .
C5A C6A C7A C8A 132.6(3) .
C9A C6A C7A C8A 16.0(2) .
C6A C7A C8A C9A -16.1(2) .
C7A C8A C9A C6A 16.2(2) .
N2A C6A C9A C8A 95.0(3) .
C5A C6A C9A C8A -131.5(3) .
C7A C6A C9A C8A -16.0(2) .
C6A N2A C10A O3A -0.9(5) .
C6A N2A C10A C11A -179.8(2) .
C15A N3A C11A C12A -172.0(2) .
C14A N3A C11A C12A -0.1(3) .
C15A N3A C11A C10A 68.0(3) .
C14A N3A C11A C10A -120.2(2) .
O3A C10A C11A N3A 64.4(3) .
N2A C10A C11A N3A -116.6(3) .
O3A C10A C11A C12A -50.5(4) .
N2A C10A C11A C12A 128.5(3) .
N3A C11A C12A C13A 23.5(3) .
C10A C11A C12A C13A 142.0(2) .
C11A C12A C13A C14A -37.8(3) .
C15A N3A C14A C13A 147.7(3) .
C11A N3A C14A C13A -23.2(3) .
C12A C13A C14A N3A 36.8(3) .
C11A N3A C15A O4A -2.1(4) .
C14A N3A C15A O4A -172.5(3) .
C11A N3A C15A C16A 176.6(2) .
C14A N3A C15A C16A 6.3(4) .
C17A N4A C16A C26A 113.2(3) .
C17A N4A C16A C15A -126.3(3) .
O4A C15A C16A N4A -129.0(3) .
N3A C15A C16A N4A 52.2(3) .
O4A C15A C16A C26A -5.2(4) .
N3A C15A C16A C26A 176.0(2) .
C18A O5A C17A O6A -13.0(4) .
C18A O5A C17A N4A 168.4(3) .
C16A N4A C17A O6A 3.8(4) .
C16A N4A C17A O5A -177.6(2) .
C17A O5A C18A C21A -173.3(3) .
C17A O5A C18A C19A 68.1(4) .
C17A O5A C18A C20A -55.9(4) .
N1A C4A C22A C23A -64.7(4) .
C3A C4A C22A C23A 174.2(3) .
C4A C22A C23A C25A -66.1(4) .
C4A C22A C23A C24A 170.1(3) .
C28A N6A C26A C16A -57.6(3) .
C27A N6A C26A C16A 177.3(3) .
N4A C16A C26A N6A -51.1(3) .
C15A C16A C26A N6A -175.6(2) .
C2B N5B C3B O1B 173.8(3) .
C1B N5B C3B O1B -0.7(4) .
C2B N5B C3B C4B -9.1(4) .
C1B N5B C3B C4B 176.4(3) .
C5B N1B C4B C3B -80.6(3) .
C5B N1B C4B C22B 159.2(3) .
O1B C3B C4B N1B -52.0(3) .
N5B C3B C4B N1B 130.8(3) .
O1B C3B C4B C22B 69.9(3) .
N5B C3B C4B C22B -107.4(3) .
C4B N1B C5B O2B 3.9(4) .
C4B N1B C5B C6B -171.4(3) .
C10B N2B C6B C5B -71.1(3) .
C10B N2B C6B C9B 61.7(4) .
C10B N2B C6B C7B 163.6(3) .
O2B C5B C6B N2B 164.1(3) .
N1B C5B C6B N2B -20.6(4) .
O2B C5B C6B C9B 29.5(4) .
N1B C5B C6B C9B -155.2(3) .
O2B C5B C6B C7B -67.4(3) .
N1B C5B C6B C7B 107.9(3) .
N2B C6B C7B C8B -132.5(3) .
C5B C6B C7B C8B 100.9(3) .
C9B C6B C7B C8B -13.2(2) .
C6B C7B C8B C9B 13.3(2) .
C7B C8B C9B C6B -13.3(2) .
N2B C6B C9B C8B 130.7(3) .
C5B C6B C9B C8B -97.1(3) .
C7B C6B C9B C8B 13.2(2) .
C6B N2B C10B O3B -2.1(4) .
C6B N2B C10B C11B 176.9(2) .
C15B N3B C11B C10B 71.0(3) .
C14B N3B C11B C10B -112.6(3) .
C15B N3B C11B C12B -169.9(2) .
C14B N3B C11B C12B 6.5(3) .
O3B C10B C11B N3B 51.1(3) .
N2B C10B C11B N3B -128.0(3) .
O3B C10B C11B C12B -61.8(4) .
N2B C10B C11B C12B 119.1(3) .
N3B C11B C12B C13B -27.3(3) .
C10B C11B C12B C13B 88.6(3) .
C11B C12B C13B C14B 37.7(3) .
C15B N3B C14B C13B -167.3(3) .
C11B N3B C14B C13B 16.6(3) .
C12B C13B C14B N3B -32.9(3) .
C11B N3B C15B O4B -3.6(4) .
C14B N3B C15B O4B -179.4(3) .
C11B N3B C15B C16B 178.6(2) .
C14B N3B C15B C16B 2.8(4) .
C17B N4B C16B C26B 82.8(3) .
C17B N4B C16B C15B -156.5(3) .
O4B C15B C16B N4B -88.9(3) .
N3B C15B C16B N4B 89.0(3) .
O4B C15B C16B C26B 31.9(3) .
N3B C15B C16B C26B -150.2(2) .
C18B O5B C17B O6B 2.7(5) .
C18B O5B C17B N4B -177.3(3) .
C16B N4B C17B O6B 4.9(4) .
C16B N4B C17B O5B -175.1(2) .
C17B O5B C18B C20B 64.0(4) .
C17B O5B C18B C19B -178.0(3) .
C17B O5B C18B C21B -60.7(4) .
N1B C4B C22B C23B -56.5(3) .
C3B C4B C22B C23B -177.9(3) .
C4B C22B C23B C25B -179.1(3) .
C4B C22B C23B C24B -55.4(4) .
C27B N6B C26B C16B -152.7(2) .
C28B N6B C26B C16B 82.6(3) .
N4B C16B C26B N6B -167.2(2) .
C15B C16B C26B N6B 73.4(3) .
C1 C2 C3 C2 -175.5(13) 2_656
