#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/87/4108700.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_4108700
loop_
_publ_author_name
'Tillmann Köpke'
'Maren Pink'
'Jeffrey M. Zaleski'
_publ_section_title
;
 Expansion by Contraction: Diversifying the Photochemical Reactivity Scope
 of Diazo-oxochlorins toward Development of in Situ Alkylating Agents
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15864
_journal_page_last               15871
_journal_paper_doi               10.1021/ja800094e
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C88 H52 N8 O2, 1.95 C4 H10 O, 0.1 C H2 Cl2'
_chemical_formula_sum            'C95.9 H71.71 Cl0.19 N8 O3.95'
_chemical_formula_weight         1406.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.0884(5)
_cell_length_b                   17.8198(5)
_cell_length_c                   39.0041(10)
_cell_measurement_reflns_used    8533
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.2
_cell_volume                     14644.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003), XTEL (loc. libr.)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
'0.30 degree frames measured for 30 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       ω-scans
_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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            110879
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1212
_diffrn_standards_number         156
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       plate
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         16861
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0787P)²+28.5893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                11217
_reflns_number_total             16861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja800094e_si_007.cif
_cod_data_source_block           07005
_cod_original_formula_sum        'C95.90 H71.71 Cl0.19 N8 O3.95'
_cod_database_code               4108700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.24997(8) -0.04681(9) 0.58621(4) 0.0261(3) Uani 1 1 d . . .
N1A N 0.38777(9) 0.03375(10) 0.55256(5) 0.0222(4) Uani 1 1 d . . .
N2A N 0.46061(9) 0.07824(10) 0.49079(5) 0.0214(4) Uani 1 1 d . . .
H2A H 0.4630 0.0861 0.5131 0.026 Uiso 1 1 calc R . .
N3A N 0.54182(9) 0.15535(10) 0.53955(5) 0.0230(4) Uani 1 1 d . . .
N4A N 0.47423(9) 0.09448(11) 0.59954(5) 0.0226(4) Uani 1 1 d . . .
H4A H 0.4671 0.0950 0.5771 0.027 Uiso 1 1 calc R . .
C1A C 0.35318(10) 0.01629(12) 0.58106(6) 0.0225(4) Uani 1 1 d . . .
C2A C 0.28818(10) -0.01332(12) 0.56977(6) 0.0221(4) Uani 1 1 d . . .
C3A C 0.28159(10) 0.01067(12) 0.53176(6) 0.0209(4) Uani 1 1 d . . .
C4A C 0.35049(10) 0.02253(12) 0.52508(6) 0.0200(4) Uani 1 1 d . . .
C5A C 0.36263(10) 0.00821(12) 0.49050(6) 0.0211(4) Uani 1 1 d . . .
C6A C 0.41562(10) 0.03441(12) 0.47418(6) 0.0217(4) Uani 1 1 d . . .
C7A C 0.43141(11) 0.03305(13) 0.43862(6) 0.0250(5) Uani 1 1 d . . .
H7A H 0.4097 0.0057 0.4208 0.030 Uiso 1 1 calc R . .
C8A C 0.48279(11) 0.07786(13) 0.43507(6) 0.0245(5) Uani 1 1 d . . .
H8A H 0.5030 0.0875 0.4142 0.029 Uiso 1 1 calc R . .
C9A C 0.50139(10) 0.10810(12) 0.46796(6) 0.0227(4) Uani 1 1 d . . .
C10A C 0.54964(10) 0.15900(12) 0.47638(6) 0.0226(4) Uani 1 1 d . . .
C11A C 0.56808(11) 0.18047(12) 0.51018(6) 0.0231(5) Uani 1 1 d . . .
C12A C 0.62141(11) 0.23024(13) 0.51830(6) 0.0262(5) Uani 1 1 d . . .
H12A H 0.6462 0.2564 0.5024 0.031 Uiso 1 1 calc R . .
C13A C 0.62862(11) 0.23177(13) 0.55272(6) 0.0270(5) Uani 1 1 d . . .
H13A H 0.6603 0.2584 0.5658 0.032 Uiso 1 1 calc R . .
C14A C 0.57886(10) 0.18507(12) 0.56609(6) 0.0226(4) Uani 1 1 d . . .
C15A C 0.57324(11) 0.16967(12) 0.60104(6) 0.0236(5) Uani 1 1 d . . .
C16A C 0.52555(11) 0.12703(13) 0.61632(6) 0.0238(5) Uani 1 1 d . . .
C17A C 0.51885(11) 0.11306(14) 0.65180(6) 0.0272(5) Uani 1 1 d . . .
H17A H 0.5475 0.1287 0.6699 0.033 Uiso 1 1 calc R . .
C18A C 0.46412(11) 0.07320(14) 0.65555(6) 0.0272(5) Uani 1 1 d . . .
H18A H 0.4481 0.0566 0.6766 0.033 Uiso 1 1 calc R . .
C19A C 0.43553(11) 0.06093(13) 0.62248(6) 0.0238(5) Uani 1 1 d . . .
C20A C 0.37738(11) 0.02364(13) 0.61435(6) 0.0234(5) Uani 1 1 d . . .
C21A C 0.26024(10) -0.03785(12) 0.50182(6) 0.0214(4) Uani 1 1 d . . .
C22A C 0.30716(10) -0.03360(12) 0.47677(6) 0.0210(4) Uani 1 1 d . . .
C23A C 0.20487(11) -0.07827(12) 0.49581(6) 0.0243(5) Uani 1 1 d . . .
H23A H 0.1736 -0.0805 0.5126 0.029 Uiso 1 1 calc R . .
C24A C 0.19576(11) -0.11566(13) 0.46455(6) 0.0262(5) Uani 1 1 d . . .
H24A H 0.1583 -0.1444 0.4602 0.031 Uiso 1 1 calc R . .
C25A C 0.24109(11) -0.11113(13) 0.43975(6) 0.0264(5) Uani 1 1 d . . .
H25A H 0.2339 -0.1363 0.4185 0.032 Uiso 1 1 calc R . .
C26A C 0.29651(11) -0.07064(13) 0.44552(6) 0.0242(5) Uani 1 1 d . . .
H26A H 0.3271 -0.0681 0.4283 0.029 Uiso 1 1 calc R . .
C27A C 0.58222(11) 0.19256(12) 0.44666(6) 0.0240(5) Uani 1 1 d . . .
C28A C 0.54720(12) 0.23637(14) 0.42319(6) 0.0304(5) Uani 1 1 d . . .
H28A H 0.5035 0.2452 0.4265 0.036 Uiso 1 1 calc R . .
C29A C 0.57533(13) 0.26741(15) 0.39495(7) 0.0353(6) Uani 1 1 d . . .
H29A H 0.5511 0.2981 0.3794 0.042 Uiso 1 1 calc R . .
C30A C 0.63844(13) 0.25364(14) 0.38943(6) 0.0328(6) Uani 1 1 d . . .
H30A H 0.6575 0.2740 0.3698 0.039 Uiso 1 1 calc R . .
C31A C 0.67412(12) 0.21003(14) 0.41248(6) 0.0304(5) Uani 1 1 d . . .
H31A H 0.7176 0.2004 0.4087 0.036 Uiso 1 1 calc R . .
C32A C 0.64620(11) 0.18026(13) 0.44125(6) 0.0262(5) Uani 1 1 d . . .
H32A H 0.6710 0.1514 0.4573 0.031 Uiso 1 1 calc R . .
C33A C 0.62544(11) 0.19704(14) 0.62509(6) 0.0263(5) Uani 1 1 d . . .
C34A C 0.63654(12) 0.27337(15) 0.63038(7) 0.0333(6) Uani 1 1 d . . .
H34A H 0.6090 0.3093 0.6196 0.040 Uiso 1 1 calc R . .
C35A C 0.68772(14) 0.29732(18) 0.65128(7) 0.0419(7) Uani 1 1 d . . .
H35A H 0.6956 0.3494 0.6544 0.050 Uiso 1 1 calc R . .
C36A C 0.72695(13) 0.2450(2) 0.66748(7) 0.0445(7) Uani 1 1 d . . .
H36A H 0.7616 0.2614 0.6819 0.053 Uiso 1 1 calc R . .
C37C C 0.71630(13) 0.16875(19) 0.66294(7) 0.0415(7) Uani 1 1 d . . .
C38C C 0.66548(12) 0.14466(16) 0.64162(6) 0.0329(6) Uani 1 1 d . . .
C39A C 0.34322(11) -0.00743(13) 0.64403(6) 0.0241(5) Uani 1 1 d . . .
C40A C 0.36217(13) -0.07527(15) 0.65856(7) 0.0360(6) Uani 1 1 d . . .
H40A H 0.3955 -0.1029 0.6489 0.043 Uiso 1 1 calc R . .
C41A C 0.33288(14) -0.10323(16) 0.68714(8) 0.0420(7) Uani 1 1 d . . .
H41A H 0.3469 -0.1493 0.6971 0.050 Uiso 1 1 calc R . .
C42A C 0.28382(15) -0.06484(16) 0.70106(7) 0.0407(7) Uani 1 1 d . . .
H42A H 0.2639 -0.0841 0.7206 0.049 Uiso 1 1 calc R . .
C43A C 0.26371(18) 0.00185(18) 0.68646(8) 0.0553(9) Uani 1 1 d . . .
H43A H 0.2293 0.0284 0.6957 0.066 Uiso 1 1 calc R . .
C44A C 0.29361(16) 0.03044(16) 0.65818(8) 0.0464(8) Uani 1 1 d . . .
H44A H 0.2797 0.0768 0.6485 0.056 Uiso 1 1 calc R . .
O1B O 0.13572(8) 0.06492(10) 0.51493(4) 0.0277(4) Uani 1 1 d . . .
N1B N 0.22490(9) 0.13862(10) 0.58548(5) 0.0218(4) Uani 1 1 d . . .
N2B N 0.33521(9) 0.23276(10) 0.61159(5) 0.0232(4) Uani 1 1 d . . .
H2B H 0.3018 0.2108 0.6199 0.028 Uiso 1 1 calc R . .
N3B N 0.27132(9) 0.23187(11) 0.67510(5) 0.0240(4) Uani 1 1 d . . .
N4B N 0.15974(9) 0.14403(11) 0.64599(5) 0.0257(4) Uani 1 1 d . . .
H4B H 0.1938 0.1643 0.6375 0.031 Uiso 1 1 calc R . .
C1B C 0.17223(10) 0.09846(12) 0.57360(6) 0.0220(4) Uani 1 1 d . . .
C2B C 0.17744(10) 0.08134(12) 0.53583(6) 0.0213(4) Uani 1 1 d . . .
C3B C 0.24719(10) 0.09276(12) 0.52963(5) 0.0203(4) Uani 1 1 d . . .
C4B C 0.26555(10) 0.14004(12) 0.56039(6) 0.0205(4) Uani 1 1 d . . .
C5B C 0.31644(10) 0.18822(12) 0.55316(6) 0.0216(4) Uani 1 1 d . . .
C6B C 0.35104(11) 0.23006(12) 0.57778(6) 0.0224(4) Uani 1 1 d . . .
C7B C 0.40775(11) 0.27285(13) 0.57517(6) 0.0271(5) Uani 1 1 d . . .
H7B H 0.4298 0.2814 0.5548 0.032 Uiso 1 1 calc R . .
C8B C 0.42488(11) 0.29937(14) 0.60705(6) 0.0284(5) Uani 1 1 d . . .
H8B H 0.4611 0.3292 0.6127 0.034 Uiso 1 1 calc R . .
C9B C 0.37890(11) 0.27457(12) 0.63053(6) 0.0240(5) Uani 1 1 d . . .
C10B C 0.37526(11) 0.29158(12) 0.66522(6) 0.0236(5) Uani 1 1 d . . .
C11B C 0.32463(11) 0.27018(12) 0.68593(6) 0.0245(5) Uani 1 1 d . . .
C12B C 0.32357(12) 0.28651(14) 0.72234(6) 0.0289(5) Uani 1 1 d . . .
H12B H 0.3552 0.3124 0.7358 0.035 Uiso 1 1 calc R . .
C13B C 0.26909(12) 0.25781(14) 0.73342(6) 0.0293(5) Uani 1 1 d . . .
H13B H 0.2548 0.2597 0.7562 0.035 Uiso 1 1 calc R . .
C14B C 0.23632(11) 0.22329(13) 0.70394(6) 0.0252(5) Uani 1 1 d . . .
C15B C 0.17783(11) 0.18651(13) 0.70605(6) 0.0259(5) Uani 1 1 d . . .
C16B C 0.14279(11) 0.15061(13) 0.67937(6) 0.0272(5) Uani 1 1 d . . .
C17B C 0.08447(12) 0.11118(14) 0.68183(6) 0.0310(5) Uani 1 1 d . . .
H17B H 0.0608 0.1064 0.7019 0.037 Uiso 1 1 calc R . .
C18B C 0.06826(12) 0.08133(14) 0.65044(6) 0.0301(5) Uani 1 1 d . . .
H18B H 0.0315 0.0523 0.6449 0.036 Uiso 1 1 calc R . .
C19B C 0.11610(11) 0.10138(13) 0.62760(6) 0.0263(5) Uani 1 1 d . . .
C20B C 0.12086(11) 0.08022(13) 0.59284(6) 0.0237(5) Uani 1 1 d . . .
C21B C 0.31996(10) 0.18778(12) 0.51541(6) 0.0219(4) Uani 1 1 d . . .
C22B C 0.27364(10) 0.13831(12) 0.50108(6) 0.0221(4) Uani 1 1 d . . .
C23B C 0.26189(11) 0.13280(13) 0.46595(6) 0.0249(5) Uani 1 1 d . . .
H23B H 0.2296 0.1006 0.4567 0.030 Uiso 1 1 calc R . .
C24B C 0.29880(11) 0.17579(13) 0.44450(6) 0.0279(5) Uani 1 1 d . . .
H24B H 0.2915 0.1731 0.4203 0.033 Uiso 1 1 calc R . .
C25B C 0.34614(12) 0.22247(13) 0.45819(6) 0.0289(5) Uani 1 1 d . . .
H25B H 0.3719 0.2498 0.4432 0.035 Uiso 1 1 calc R . .
C26B C 0.35654(11) 0.22994(13) 0.49358(6) 0.0264(5) Uani 1 1 d . . .
H26B H 0.3881 0.2633 0.5027 0.032 Uiso 1 1 calc R . .
C27B C 0.42920(11) 0.33609(13) 0.68095(6) 0.0252(5) Uani 1 1 d . . .
C28B C 0.49037(12) 0.30687(14) 0.68220(6) 0.0304(5) Uani 1 1 d . . .
H28B H 0.4974 0.2577 0.6738 0.036 Uiso 1 1 calc R . .
C29B C 0.54138(12) 0.34840(16) 0.69554(7) 0.0341(6) Uani 1 1 d . . .
H29B H 0.5828 0.3274 0.6965 0.041 Uiso 1 1 calc R . .
C30B C 0.53160(12) 0.42050(15) 0.70740(7) 0.0344(6) Uani 1 1 d . . .
H30B H 0.5664 0.4494 0.7163 0.041 Uiso 1 1 calc R . .
C31B C 0.47099(13) 0.45031(15) 0.70621(7) 0.0344(6) Uani 1 1 d . . .
H31B H 0.4643 0.4998 0.7143 0.041 Uiso 1 1 calc R . .
C32B C 0.41997(12) 0.40879(14) 0.69329(6) 0.0291(5) Uani 1 1 d . . .
H32B H 0.3785 0.4297 0.6928 0.035 Uiso 1 1 calc R . .
C33B C 0.14944(11) 0.18006(14) 0.74062(6) 0.0272(5) Uani 1 1 d . . .
C34B C 0.10203(13) 0.22868(17) 0.75040(7) 0.0387(6) Uani 1 1 d . . .
H34B H 0.0892 0.2690 0.7358 0.046 Uiso 1 1 calc R . .
C35B C 0.07335(14) 0.21861(19) 0.78146(7) 0.0451(7) Uani 1 1 d . . .
H35B H 0.0413 0.2524 0.7881 0.054 Uiso 1 1 calc R . .
C36B C 0.09120(13) 0.15947(17) 0.80284(7) 0.0405(7) Uani 1 1 d . . .
H36B H 0.0707 0.1520 0.8238 0.049 Uiso 1 1 calc R . .
C37B C 0.13889(13) 0.11140(16) 0.79351(7) 0.0378(6) Uani 1 1 d . . .
H37B H 0.1520 0.0714 0.8083 0.045 Uiso 1 1 calc R . .
C38B C 0.16769(12) 0.12183(15) 0.76241(7) 0.0332(6) Uani 1 1 d . . .
H38B H 0.2003 0.0885 0.7560 0.040 Uiso 1 1 calc R . .
C39B C 0.06992(11) 0.03155(13) 0.57669(6) 0.0242(5) Uani 1 1 d . . .
C40B C 0.01369(11) 0.06133(14) 0.56292(7) 0.0312(5) Uani 1 1 d . . .
H40B H 0.0049 0.1132 0.5656 0.037 Uiso 1 1 calc R . .
C41B C -0.02969(12) 0.01572(15) 0.54523(7) 0.0337(6) Uani 1 1 d . . .
H41B H -0.0677 0.0368 0.5355 0.040 Uiso 1 1 calc R . .
C42B C -0.01808(12) -0.05977(14) 0.54172(6) 0.0300(5) Uani 1 1 d . . .
H42B H -0.0479 -0.0908 0.5295 0.036 Uiso 1 1 calc R . .
C43B C 0.03702(12) -0.09038(14) 0.55602(7) 0.0331(6) Uani 1 1 d . . .
H43B H 0.0447 -0.1427 0.5541 0.040 Uiso 1 1 calc R . .
C44B C 0.08129(11) -0.04477(13) 0.57329(6) 0.0288(5) Uani 1 1 d . . .
H44B H 0.1195 -0.0659 0.5828 0.035 Uiso 1 1 calc R . .
C1S C 0.2084(2) 0.4508(3) 0.69903(11) 0.0923(16) Uani 1 1 d DU . .
H1S1 H 0.2438 0.4356 0.7146 0.138 Uiso 1 1 calc R . .
H1S2 H 0.1701 0.4230 0.7047 0.138 Uiso 1 1 calc R . .
H1S3 H 0.2008 0.5047 0.7015 0.138 Uiso 1 1 calc R . .
C2S C 0.22536(16) 0.43315(19) 0.66093(10) 0.0607(9) Uani 1 1 d DU . .
H2S1 H 0.2341 0.3790 0.6581 0.073 Uiso 1 1 calc R . .
H2S2 H 0.1898 0.4474 0.6449 0.073 Uiso 1 1 calc R . .
O1S O 0.28013(10) 0.47612(13) 0.65446(5) 0.0510(5) Uani 1 1 d DU . .
C3S C 0.29865(18) 0.4586(2) 0.62082(7) 0.0650(11) Uani 1 1 d DU . .
H3S1 H 0.2647 0.4714 0.6035 0.078 Uiso 1 1 calc R . .
H3S2 H 0.3093 0.4047 0.6187 0.078 Uiso 1 1 calc R . .
C4S C 0.36135(18) 0.5112(3) 0.61633(10) 0.114(2) Uani 1 1 d DU . .
H4S1 H 0.3507 0.5637 0.6210 0.171 Uiso 1 1 calc R . .
H4S2 H 0.3755 0.5068 0.5928 0.171 Uiso 1 1 calc R . .
H4S3 H 0.3954 0.4947 0.6325 0.171 Uiso 1 1 calc R . .
C5S C 0.0844(3) 0.3154(4) 0.64476(19) 0.0440(12) Uani 0.4520(8) 1 d PDU A -1
H5S1 H 0.1267 0.3102 0.6559 0.066 Uiso 0.4520(8) 1 calc PR A -1
H5S2 H 0.0885 0.3256 0.6203 0.066 Uiso 0.4520(8) 1 calc PR A -1
H5S3 H 0.0605 0.2687 0.6476 0.066 Uiso 0.4520(8) 1 calc PR A -1
C6S C 0.0503(4) 0.3781(5) 0.6607(2) 0.0518(18) Uani 0.4520(8) 1 d PDU A -1
H6S1 H 0.0730 0.4257 0.6567 0.062 Uiso 0.4520(8) 1 calc PR A -1
H6S2 H 0.0071 0.3824 0.6500 0.062 Uiso 0.4520(8) 1 calc PR A -1
O2S O 0.04638(19) 0.3660(2) 0.69606(10) 0.0336(9) Uani 0.4520(8) 1 d PDU A -1
C7S C 0.0172(3) 0.4268(3) 0.71300(15) 0.0358(13) Uani 0.4520(8) 1 d PDU A -1
H7S1 H -0.0274 0.4321 0.7044 0.043 Uiso 0.4520(8) 1 calc PR A -1
H7S2 H 0.0398 0.4741 0.7081 0.043 Uiso 0.4520(8) 1 calc PR A -1
C8S C 0.0191(3) 0.4131(4) 0.7509(2) 0.0452(18) Uani 0.4520(8) 1 d PDU A -1
H8S1 H -0.0036 0.3665 0.7557 0.068 Uiso 0.4520(8) 1 calc PR A -1
H8S2 H -0.0012 0.4550 0.7624 0.068 Uiso 0.4520(8) 1 calc PR A -1
H8S3 H 0.0633 0.4087 0.7594 0.068 Uiso 0.4520(8) 1 calc PR A -1
Cl1S Cl 0.1058(4) 0.3039(4) 0.62159(19) 0.0440(12) Uani 0.0959(16) 1 d PDU A 2
Cl2S Cl 0.0453(5) 0.4158(6) 0.6624(2) 0.0518(18) Uani 0.0959(16) 1 d PDU A 2
C11S C 0.0568(15) 0.3196(6) 0.6558(6) 0.071(11) Uani 0.0959(16) 1 d PDU A 2
H11A H 0.0763 0.2969 0.6769 0.085 Uiso 0.0959(16) 1 calc PR A 2
H11B H 0.0153 0.2950 0.6511 0.085 Uiso 0.0959(16) 1 calc PR A 2
O3S O 0.5000 0.10441(16) 0.7500 0.0491(7) Uani 1 2 d SU . .
C9S C 0.44409(15) 0.14787(16) 0.74836(8) 0.0453(7) Uani 1 1 d U . .
H9A H 0.4410 0.1758 0.7264 0.054 Uiso 1 1 calc R . .
H9B H 0.4450 0.1847 0.7674 0.054 Uiso 1 1 calc R . .
C10S C 0.38841(17) 0.0971(2) 0.75100(10) 0.0618(9) Uani 1 1 d U . .
H10A H 0.3885 0.0600 0.7325 0.093 Uiso 1 1 calc R . .
H10B H 0.3492 0.1267 0.7490 0.093 Uiso 1 1 calc R . .
H10C H 0.3908 0.0714 0.7732 0.093 Uiso 1 1 calc R . .
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
C4A N1A C1A 107.55(18) .
C9A N2A C6A 110.77(19) .
C9A N2A H2A 124.6 .
C6A N2A H2A 124.6 .
C11A N3A C14A 105.49(18) .
C16A N4A C19A 110.62(19) .
C16A N4A H4A 124.7 .
C19A N4A H4A 124.7 .
C20A C1A N1A 123.0(2) .
C20A C1A C2A 126.9(2) .
N1A C1A C2A 110.09(18) .
O1A C2A C1A 129.2(2) .
O1A C2A C3A 127.7(2) .
C1A C2A C3A 103.10(18) .
C4A C3A C21A 101.91(17) .
C4A C3A C2A 99.01(17) .
C21A C3A C2A 126.70(18) .
C4A C3A C3B 107.22(17) .
C21A C3A C3B 110.90(17) .
C2A C3A C3B 108.59(17) .
N1A C4A C5A 132.9(2) .
N1A C4A C3A 115.40(19) .
C5A C4A C3A 110.90(19) .
C6A C5A C4A 124.1(2) .
C6A C5A C22A 130.3(2) .
C4A C5A C22A 105.52(19) .
N2A C6A C5A 121.9(2) .
N2A C6A C7A 106.36(19) .
C5A C6A C7A 131.2(2) .
C8A C7A C6A 107.8(2) .
C8A C7A H7A 126.1 .
C6A C7A H7A 126.1 .
C7A C8A C9A 108.7(2) .
C7A C8A H8A 125.7 .
C9A C8A H8A 125.7 .
N2A C9A C10A 124.9(2) .
N2A C9A C8A 106.28(19) .
C10A C9A C8A 128.8(2) .
C9A C10A C11A 124.5(2) .
C9A C10A C27A 115.6(2) .
C11A C10A C27A 119.8(2) .
N3A C11A C10A 126.0(2) .
N3A C11A C12A 110.7(2) .
C10A C11A C12A 123.2(2) .
C13A C12A C11A 106.5(2) .
C13A C12A H12A 126.8 .
C11A C12A H12A 126.8 .
C12A C13A C14A 107.1(2) .
C12A C13A H13A 126.5 .
C14A C13A H13A 126.5 .
N3A C14A C15A 126.1(2) .
N3A C14A C13A 110.2(2) .
C15A C14A C13A 123.6(2) .
C14A C15A C16A 127.3(2) .
C14A C15A C33A 117.1(2) .
C16A C15A C33A 115.4(2) .
N4A C16A C15A 126.1(2) .
N4A C16A C17A 106.4(2) .
C15A C16A C17A 127.4(2) .
C18A C17A C16A 108.3(2) .
C18A C17A H17A 125.9 .
C16A C17A H17A 125.9 .
C17A C18A C19A 108.2(2) .
C17A C18A H18A 125.9 .
C19A C18A H18A 125.9 .
N4A C19A C18A 106.5(2) .
N4A C19A C20A 126.2(2) .
C18A C19A C20A 127.3(2) .
C1A C20A C19A 122.4(2) .
C1A C20A C39A 121.5(2) .
C19A C20A C39A 116.1(2) .
C23A C21A C22A 121.2(2) .
C23A C21A C3A 130.8(2) .
C22A C21A C3A 107.95(18) .
C26A C22A C21A 118.9(2) .
C26A C22A C5A 130.9(2) .
C21A C22A C5A 110.06(19) .
C21A C23A C24A 118.7(2) .
C21A C23A H23A 120.6 .
C24A C23A H23A 120.6 .
C25A C24A C23A 120.4(2) .
C25A C24A H24A 119.8 .
C23A C24A H24A 119.8 .
C26A C25A C24A 121.2(2) .
C26A C25A H25A 119.4 .
C24A C25A H25A 119.4 .
C25A C26A C22A 119.5(2) .
C25A C26A H26A 120.3 .
C22A C26A H26A 120.3 .
C28A C27A C32A 118.7(2) .
C28A C27A C10A 119.1(2) .
C32A C27A C10A 122.3(2) .
C29A C28A C27A 120.9(2) .
C29A C28A H28A 119.6 .
C27A C28A H28A 119.6 .
C30A C29A C28A 120.0(2) .
C30A C29A H29A 120.0 .
C28A C29A H29A 120.0 .
C29A C30A C31A 120.0(2) .
C29A C30A H30A 120.0 .
C31A C30A H30A 120.0 .
C30A C31A C32A 120.0(2) .
C30A C31A H31A 120.0 .
C32A C31A H31A 120.0 .
C27A C32A C31A 120.5(2) .
C27A C32A H32A 119.8 .
C31A C32A H32A 119.8 .
C34A C33A C38C 119.2(2) .
C34A C33A C15A 121.7(2) .
C38C C33A C15A 119.0(2) .
C35A C34A C33A 120.5(3) .
C35A C34A H34A 119.8 .
C33A C34A H34A 119.8 .
C36A C35A C34A 119.7(3) .
C36A C35A H35A 120.2 .
C34A C35A H35A 120.2 .
C35A C36A C37C 120.8(3) .
C35A C36A H36A 119.6 .
C37C C36A H36A 119.6 .
C36A C37C C38C 119.6(3) .
C37C C38C C33A 120.2(3) .
C44A C39A C40A 118.3(2) .
C44A C39A C20A 121.8(2) .
C40A C39A C20A 120.0(2) .
C39A C40A C41A 120.7(3) .
C39A C40A H40A 119.7 .
C41A C40A H40A 119.7 .
C42A C41A C40A 120.4(3) .
C42A C41A H41A 119.8 .
C40A C41A H41A 119.8 .
C41A C42A C43A 119.4(3) .
C41A C42A H42A 120.3 .
C43A C42A H42A 120.3 .
C42A C43A C44A 120.2(3) .
C42A C43A H43A 119.9 .
C44A C43A H43A 119.9 .
C39A C44A C43A 121.0(3) .
C39A C44A H44A 119.5 .
C43A C44A H44A 119.5 .
C4B N1B C1B 107.24(18) .
C6B N2B C9B 110.50(19) .
C6B N2B H2B 124.7 .
C9B N2B H2B 124.7 .
C11B N3B C14B 105.33(19) .
C16B N4B C19B 110.40(19) .
C16B N4B H4B 124.8 .
C19B N4B H4B 124.8 .
C20B C1B N1B 125.1(2) .
C20B C1B C2B 124.9(2) .
N1B C1B C2B 109.91(18) .
O1B C2B C1B 128.6(2) .
O1B C2B C3B 127.5(2) .
C1B C2B C3B 103.81(18) .
C4B C3B C22B 101.39(17) .
C4B C3B C2B 99.65(17) .
C22B C3B C2B 125.69(18) .
C4B C3B C3A 111.24(17) .
C22B C3B C3A 110.07(17) .
C2B C3B C3A 107.69(17) .
N1B C4B C5B 132.7(2) .
N1B C4B C3B 115.13(19) .
C5B C4B C3B 110.74(19) .
C6B C5B C4B 124.5(2) .
C6B C5B C21B 129.9(2) .
C4B C5B C21B 105.42(19) .
N2B C6B C5B 122.5(2) .
N2B C6B C7B 106.71(19) .
C5B C6B C7B 130.7(2) .
C8B C7B C6B 108.1(2) .
C8B C7B H7B 125.9 .
C6B C7B H7B 125.9 .
C7B C8B C9B 108.4(2) .
C7B C8B H8B 125.8 .
C9B C8B H8B 125.8 .
N2B C9B C10B 125.3(2) .
N2B C9B C8B 106.3(2) .
C10B C9B C8B 128.4(2) .
C9B C10B C11B 124.7(2) .
C9B C10B C27B 116.2(2) .
C11B C10B C27B 119.1(2) .
N3B C11B C10B 126.0(2) .
N3B C11B C12B 110.9(2) .
C10B C11B C12B 123.1(2) .
C13B C12B C11B 106.6(2) .
C13B C12B H12B 126.7 .
C11B C12B H12B 126.7 .
C12B C13B C14B 106.9(2) .
C12B C13B H13B 126.5 .
C14B C13B H13B 126.5 .
N3B C14B C15B 127.0(2) .
N3B C14B C13B 110.2(2) .
C15B C14B C13B 122.8(2) .
C14B C15B C16B 127.3(2) .
C14B C15B C33B 118.2(2) .
C16B C15B C33B 114.4(2) .
N4B C16B C15B 126.4(2) .
N4B C16B C17B 106.4(2) .
C15B C16B C17B 127.2(2) .
C18B C17B C16B 108.5(2) .
C18B C17B H17B 125.8 .
C16B C17B H17B 125.8 .
C17B C18B C19B 107.9(2) .
C17B C18B H18B 126.1 .
C19B C18B H18B 126.1 .
N4B C19B C20B 125.1(2) .
N4B C19B C18B 106.9(2) .
C20B C19B C18B 128.0(2) .
C1B C20B C19B 123.1(2) .
C1B C20B C39B 118.2(2) .
C19B C20B C39B 118.6(2) .
C26B C21B C22B 119.1(2) .
C26B C21B C5B 131.2(2) .
C22B C21B C5B 109.57(19) .
C23B C22B C21B 121.8(2) .
C23B C22B C3B 129.6(2) .
C21B C22B C3B 108.37(19) .
C22B C23B C24B 118.2(2) .
C22B C23B H23B 120.9 .
C24B C23B H23B 120.9 .
C25B C24B C23B 120.6(2) .
C25B C24B H24B 119.7 .
C23B C24B H24B 119.7 .
C24B C25B C26B 121.2(2) .
C24B C25B H25B 119.4 .
C26B C25B H25B 119.4 .
C21B C26B C25B 119.0(2) .
C21B C26B H26B 120.5 .
C25B C26B H26B 120.5 .
C28B C27B C32B 118.5(2) .
C28B C27B C10B 120.3(2) .
C32B C27B C10B 121.2(2) .
C29B C28B C27B 121.1(2) .
C29B C28B H28B 119.4 .
C27B C28B H28B 119.4 .
C30B C29B C28B 119.7(2) .
C30B C29B H29B 120.1 .
C28B C29B H29B 120.1 .
C31B C30B C29B 119.7(2) .
C31B C30B H30B 120.1 .
C29B C30B H30B 120.1 .
C30B C31B C32B 120.7(2) .
C30B C31B H31B 119.7 .
C32B C31B H31B 119.7 .
C31B C32B C27B 120.2(2) .
C31B C32B H32B 119.9 .
C27B C32B H32B 119.9 .
C38B C33B C34B 118.9(2) .
C38B C33B C15B 119.8(2) .
C34B C33B C15B 121.2(2) .
C35B C34B C33B 120.3(3) .
C35B C34B H34B 119.9 .
C33B C34B H34B 119.9 .
C36B C35B C34B 120.4(3) .
C36B C35B H35B 119.8 .
C34B C35B H35B 119.8 .
C37B C36B C35B 119.7(2) .
C37B C36B H36B 120.2 .
C35B C36B H36B 120.2 .
C36B C37B C38B 119.7(3) .
C36B C37B H37B 120.1 .
C38B C37B H37B 120.1 .
C33B C38B C37B 121.0(3) .
C33B C38B H38B 119.5 .
C37B C38B H38B 119.5 .
C40B C39B C44B 119.1(2) .
C40B C39B C20B 121.8(2) .
C44B C39B C20B 118.9(2) .
C41B C40B C39B 120.3(2) .
C41B C40B H40B 119.9 .
C39B C40B H40B 119.9 .
C42B C41B C40B 120.4(2) .
C42B C41B H41B 119.8 .
C40B C41B H41B 119.8 .
C41B C42B C43B 119.8(2) .
C41B C42B H42B 120.1 .
C43B C42B H42B 120.1 .
C42B C43B C44B 120.1(2) .
C42B C43B H43B 119.9 .
C44B C43B H43B 119.9 .
C39B C44B C43B 120.3(2) .
C39B C44B H44B 119.9 .
C43B C44B H44B 119.9 .
C2S C1S H1S1 109.5 .
C2S C1S H1S2 109.5 .
H1S1 C1S H1S2 109.5 .
C2S C1S H1S3 109.5 .
H1S1 C1S H1S3 109.5 .
H1S2 C1S H1S3 109.5 .
O1S C2S C1S 106.2(3) .
O1S C2S H2S1 110.5 .
C1S C2S H2S1 110.5 .
O1S C2S H2S2 110.5 .
C1S C2S H2S2 110.5 .
H2S1 C2S H2S2 108.7 .
C2S O1S C3S 107.7(3) .
O1S C3S C4S 103.2(3) .
O1S C3S H3S1 111.1 .
C4S C3S H3S1 111.1 .
O1S C3S H3S2 111.1 .
C4S C3S H3S2 111.1 .
H3S1 C3S H3S2 109.1 .
C3S C4S H4S1 109.5 .
C3S C4S H4S2 109.5 .
H4S1 C4S H4S2 109.5 .
C3S C4S H4S3 109.5 .
H4S1 C4S H4S3 109.5 .
H4S2 C4S H4S3 109.5 .
O2S C6S C5S 110.3(6) .
O2S C6S H6S1 109.6 .
C5S C6S H6S1 109.6 .
O2S C6S H6S2 109.6 .
C5S C6S H6S2 109.6 .
H6S1 C6S H6S2 108.1 .
C6S O2S C7S 112.6(5) .
O2S C7S C8S 109.9(5) .
O2S C7S H7S1 109.7 .
C8S C7S H7S1 109.7 .
O2S C7S H7S2 109.7 .
C8S C7S H7S2 109.7 .
H7S1 C7S H7S2 108.2 .
Cl1S C11S Cl2S 111.1(6) .
Cl1S C11S H11A 109.4 .
Cl2S C11S H11A 109.4 .
Cl1S C11S H11B 109.4 .
Cl2S C11S H11B 109.4 .
H11A C11S H11B 108.0 .
C9S O3S C9S 113.4(3) 2_656
O3S C9S C10S 108.9(3) .
O3S C9S H9A 109.9 .
C10S C9S H9A 109.9 .
O3S C9S H9B 109.9 .
C10S C9S H9B 109.9 .
H9A C9S H9B 108.3 .
C9S C10S H10A 109.5 .
C9S C10S H10B 109.5 .
H10A C10S H10B 109.5 .
C9S C10S H10C 109.5 .
H10A C10S H10C 109.5 .
H10B C10S H10C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C2A 1.208(3) .
N1A C4A 1.318(3) .
N1A C1A 1.390(3) .
N2A C9A 1.371(3) .
N2A C6A 1.371(3) .
N2A H2A 0.8800 .
N3A C11A 1.368(3) .
N3A C14A 1.377(3) .
N4A C16A 1.370(3) .
N4A C19A 1.373(3) .
N4A H4A 0.8800 .
C1A C20A 1.382(3) .
C1A C2A 1.517(3) .
C2A C3A 1.544(3) .
C3A C4A 1.502(3) .
C3A C21A 1.507(3) .
C3A C3B 1.634(3) .
C4A C5A 1.406(3) .
C5A C6A 1.390(3) .
C5A C22A 1.469(3) .
C6A C7A 1.440(3) .
C7A C8A 1.358(3) .
C7A H7A 0.9500 .
C8A C9A 1.431(3) .
C8A H8A 0.9500 .
C9A C10A 1.392(3) .
C10A C11A 1.412(3) .
C10A C27A 1.496(3) .
C11A C12A 1.457(3) .
C12A C13A 1.345(3) .
C12A H12A 0.9500 .
C13A C14A 1.453(3) .
C13A H13A 0.9500 .
C14A C15A 1.400(3) .
C15A C16A 1.412(3) .
C15A C33A 1.498(3) .
C16A C17A 1.419(3) .
C17A C18A 1.368(3) .
C17A H17A 0.9500 .
C18A C19A 1.418(3) .
C18A H18A 0.9500 .
C19A C20A 1.419(3) .
C20A C39A 1.495(3) .
C21A C23A 1.384(3) .
C21A C22A 1.421(3) .
C22A C26A 1.396(3) .
C23A C24A 1.396(3) .
C23A H23A 0.9500 .
C24A C25A 1.390(3) .
C24A H24A 0.9500 .
C25A C26A 1.384(3) .
C25A H25A 0.9500 .
C26A H26A 0.9500 .
C27A C28A 1.392(3) .
C27A C32A 1.392(3) .
C28A C29A 1.388(3) .
C28A H28A 0.9500 .
C29A C30A 1.379(4) .
C29A H29A 0.9500 .
C30A C31A 1.386(4) .
C30A H30A 0.9500 .
C31A C32A 1.394(3) .
C31A H31A 0.9500 .
C32A H32A 0.9500 .
C33A C34A 1.394(4) .
C33A C38C 1.398(3) .
C34A C35A 1.392(4) .
C34A H34A 0.9500 .
C35A C36A 1.382(5) .
C35A H35A 0.9500 .
C36A C37C 1.387(5) .
C36A H36A 0.9500 .
C37C C38C 1.396(4) .
C39A C44A 1.379(4) .
C39A C40A 1.387(3) .
C40A C41A 1.389(4) .
C40A H40A 0.9500 .
C41A C42A 1.371(4) .
C41A H41A 0.9500 .
C42A C43A 1.377(4) .
C42A H42A 0.9500 .
C43A C44A 1.390(4) .
C43A H43A 0.9500 .
C44A H44A 0.9500 .
O1B C2B 1.210(3) .
N1B C4B 1.328(3) .
N1B C1B 1.385(3) .
N2B C6B 1.375(3) .
N2B C9B 1.376(3) .
N2B H2B 0.8800 .
N3B C11B 1.367(3) .
N3B C14B 1.379(3) .
N4B C16B 1.369(3) .
N4B C19B 1.373(3) .
N4B H4B 0.8800 .
C1B C20B 1.382(3) .
C1B C2B 1.513(3) .
C2B C3B 1.514(3) .
C3B C4B 1.503(3) .
C3B C22B 1.504(3) .
C4B C5B 1.412(3) .
C5B C6B 1.397(3) .
C5B C21B 1.478(3) .
C6B C7B 1.426(3) .
C7B C8B 1.365(3) .
C7B H7B 0.9500 .
C8B C9B 1.431(3) .
C8B H8B 0.9500 .
C9B C10B 1.392(3) .
C10B C11B 1.418(3) .
C10B C27B 1.497(3) .
C11B C12B 1.451(3) .
C12B C13B 1.345(3) .
C12B H12B 0.9500 .
C13B C14B 1.453(3) .
C13B H13B 0.9500 .
C14B C15B 1.402(3) .
C15B C16B 1.405(3) .
C15B C33B 1.502(3) .
C16B C17B 1.423(3) .
C17B C18B 1.365(3) .
C17B H17B 0.9500 .
C18B C19B 1.419(3) .
C18B H18B 0.9500 .
C19B C20B 1.415(3) .
C20B C39B 1.499(3) .
C21B C26B 1.392(3) .
C21B C22B 1.414(3) .
C22B C23B 1.386(3) .
C23B C24B 1.395(3) .
C23B H23B 0.9500 .
C24B C25B 1.389(4) .
C24B H24B 0.9500 .
C25B C26B 1.395(3) .
C25B H25B 0.9500 .
C26B H26B 0.9500 .
C27B C28B 1.390(3) .
C27B C32B 1.398(3) .
C28B C29B 1.389(4) .
C28B H28B 0.9500 .
C29B C30B 1.384(4) .
C29B H29B 0.9500 .
C30B C31B 1.383(4) .
C30B H30B 0.9500 .
C31B C32B 1.384(3) .
C31B H31B 0.9500 .
C32B H32B 0.9500 .
C33B C38B 1.386(4) .
C33B C34B 1.388(4) .
C34B C35B 1.388(4) .
C34B H34B 0.9500 .
C35B C36B 1.386(4) .
C35B H35B 0.9500 .
C36B C37B 1.381(4) .
C36B H36B 0.9500 .
C37B C38B 1.391(4) .
C37B H37B 0.9500 .
C38B H38B 0.9500 .
C39B C40B 1.387(3) .
C39B C44B 1.388(3) .
C40B C41B 1.386(4) .
C40B H40B 0.9500 .
C41B C42B 1.375(4) .
C41B H41B 0.9500 .
C42B C43B 1.380(4) .
C42B H42B 0.9500 .
C43B C44B 1.391(3) .
C43B H43B 0.9500 .
C44B H44B 0.9500 .
C1S C2S 1.575(5) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S O1S 1.417(3) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
O1S C3S 1.419(3) .
C3S C4S 1.636(5) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
C5S C6S 1.480(9) .
C5S H5S1 0.9800 .
C5S H5S2 0.9800 .
C5S H5S3 0.9800 .
C6S O2S 1.401(8) .
C6S H6S1 0.9900 .
C6S H6S2 0.9900 .
O2S C7S 1.422(7) .
C7S C8S 1.497(10) .
C7S H7S1 0.9900 .
C7S H7S2 0.9900 .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
Cl1S C11S 1.745(5) .
Cl2S C11S 1.752(5) .
C11S H11A 0.9900 .
C11S H11B 0.9900 .
O3S C9S 1.410(3) 2_656
O3S C9S 1.410(3) .
C9S C10S 1.489(5) .
C9S H9A 0.9900 .
C9S H9B 0.9900 .
C10S H10A 0.9800 .
C10S H10B 0.9800 .
C10S H10C 0.9800 .
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
C4A N1A C1A C20A -178.3(2) .
C4A N1A C1A C2A 3.6(2) .
C20A C1A C2A O1A -13.4(4) .
N1A C1A C2A O1A 164.6(2) .
C20A C1A C2A C3A 165.8(2) .
N1A C1A C2A C3A -16.1(2) .
O1A C2A C3A C4A -160.6(2) .
C1A C2A C3A C4A 20.1(2) .
O1A C2A C3A C21A -48.4(3) .
C1A C2A C3A C21A 132.4(2) .
O1A C2A C3A C3B 87.7(3) .
C1A C2A C3A C3B -91.55(19) .
C1A N1A C4A C5A -157.2(2) .
C1A N1A C4A C3A 11.8(3) .
C21A C3A C4A N1A -151.64(19) .
C2A C3A C4A N1A -21.0(2) .
C3B C3A C4A N1A 91.8(2) .
C21A C3A C4A C5A 19.7(2) .
C2A C3A C4A C5A 150.38(18) .
C3B C3A C4A C5A -96.8(2) .
N1A C4A C5A C6A -30.3(4) .
C3A C4A C5A C6A 160.4(2) .
N1A C4A C5A C22A 153.3(2) .
C3A C4A C5A C22A -16.0(2) .
C9A N2A C6A C5A -168.8(2) .
C9A N2A C6A C7A 3.5(2) .
C4A C5A C6A N2A -1.1(3) .
C22A C5A C6A N2A 174.4(2) .
C4A C5A C6A C7A -171.3(2) .
C22A C5A C6A C7A 4.2(4) .
N2A C6A C7A C8A -2.5(3) .
C5A C6A C7A C8A 168.9(2) .
C6A C7A C8A C9A 0.6(3) .
C6A N2A C9A C10A 175.5(2) .
C6A N2A C9A C8A -3.2(2) .
C7A C8A C9A N2A 1.5(3) .
C7A C8A C9A C10A -177.0(2) .
N2A C9A C10A C11A 7.6(4) .
C8A C9A C10A C11A -174.1(2) .
N2A C9A C10A C27A -171.5(2) .
C8A C9A C10A C27A 6.8(3) .
C14A N3A C11A C10A 173.9(2) .
C14A N3A C11A C12A -2.7(2) .
C9A C10A C11A N3A -0.2(4) .
C27A C10A C11A N3A 178.9(2) .
C9A C10A C11A C12A 176.0(2) .
C27A C10A C11A C12A -4.9(3) .
N3A C11A C12A C13A 2.8(3) .
C10A C11A C12A C13A -173.9(2) .
C11A C12A C13A C14A -1.7(3) .
C11A N3A C14A C15A -174.4(2) .
C11A N3A C14A C13A 1.6(2) .
C12A C13A C14A N3A 0.1(3) .
C12A C13A C14A C15A 176.3(2) .
N3A C14A C15A C16A -6.5(4) .
C13A C14A C15A C16A 177.9(2) .
N3A C14A C15A C33A 169.3(2) .
C13A C14A C15A C33A -6.3(3) .
C19A N4A C16A C15A -176.5(2) .
C19A N4A C16A C17A 0.1(3) .
C14A C15A C16A N4A -2.2(4) .
C33A C15A C16A N4A -178.2(2) .
C14A C15A C16A C17A -178.2(2) .
C33A C15A C16A C17A 5.9(3) .
N4A C16A C17A C18A -0.3(3) .
C15A C16A C17A C18A 176.3(2) .
C16A C17A C18A C19A 0.3(3) .
C16A N4A C19A C18A 0.1(3) .
C16A N4A C19A C20A 178.2(2) .
C17A C18A C19A N4A -0.3(3) .
C17A C18A C19A C20A -178.4(2) .
N1A C1A C20A C19A 10.5(3) .
C2A C1A C20A C19A -171.6(2) .
N1A C1A C20A C39A -169.6(2) .
C2A C1A C20A C39A 8.2(4) .
N4A C19A C20A C1A 0.8(4) .
C18A C19A C20A C1A 178.5(2) .
N4A C19A C20A C39A -179.1(2) .
C18A C19A C20A C39A -1.3(3) .
C4A C3A C21A C23A 168.0(2) .
C2A C3A C21A C23A 57.1(3) .
C3B C3A C21A C23A -78.2(3) .
C4A C3A C21A C22A -15.6(2) .
C2A C3A C21A C22A -126.5(2) .
C3B C3A C21A C22A 98.3(2) .
C23A C21A C22A C26A 0.5(3) .
C3A C21A C22A C26A -176.36(19) .
C23A C21A C22A C5A -176.2(2) .
C3A C21A C22A C5A 7.0(2) .
C6A C5A C22A C26A 13.2(4) .
C4A C5A C22A C26A -170.7(2) .
C6A C5A C22A C21A -170.7(2) .
C4A C5A C22A C21A 5.4(2) .
C22A C21A C23A C24A 0.4(3) .
C3A C21A C23A C24A 176.4(2) .
C21A C23A C24A C25A -1.1(3) .
C23A C24A C25A C26A 0.9(4) .
C24A C25A C26A C22A 0.0(3) .
C21A C22A C26A C25A -0.7(3) .
C5A C22A C26A C25A 175.2(2) .
C9A C10A C27A C28A 62.6(3) .
C11A C10A C27A C28A -116.5(3) .
C9A C10A C27A C32A -116.0(2) .
C11A C10A C27A C32A 64.8(3) .
C32A C27A C28A C29A -0.1(4) .
C10A C27A C28A C29A -178.8(2) .
C27A C28A C29A C30A 1.4(4) .
C28A C29A C30A C31A -1.3(4) .
C29A C30A C31A C32A -0.1(4) .
C28A C27A C32A C31A -1.3(3) .
C10A C27A C32A C31A 177.3(2) .
C30A C31A C32A C27A 1.5(4) .
C14A C15A C33A C34A 66.1(3) .
C16A C15A C33A C34A -117.6(3) .
C14A C15A C33A C38C -111.4(3) .
C16A C15A C33A C38C 64.9(3) .
C38C C33A C34A C35A 1.4(4) .
C15A C33A C34A C35A -176.1(2) .
C33A C34A C35A C36A -1.4(4) .
C34A C35A C36A C37C 0.6(4) .
C35A C36A C37C C38C 0.3(4) .
C36A C37C C38C C33A -0.3(4) .
C34A C33A C38C C37C -0.5(4) .
C15A C33A C38C C37C 177.0(2) .
C1A C20A C39A C44A -81.4(3) .
C19A C20A C39A C44A 98.5(3) .
C1A C20A C39A C40A 100.1(3) .
C19A C20A C39A C40A -80.0(3) .
C44A C39A C40A C41A -1.6(4) .
C20A C39A C40A C41A 177.0(2) .
C39A C40A C41A C42A 1.3(4) .
C40A C41A C42A C43A 0.0(4) .
C41A C42A C43A C44A -1.0(5) .
C40A C39A C44A C43A 0.6(5) .
C20A C39A C44A C43A -177.9(3) .
C42A C43A C44A C39A 0.7(5) .
C4B N1B C1B C20B 175.7(2) .
C4B N1B C1B C2B -7.6(2) .
C20B C1B C2B O1B 17.1(4) .
N1B C1B C2B O1B -159.6(2) .
C20B C1B C2B C3B -165.2(2) .
N1B C1B C2B C3B 18.0(2) .
O1B C2B C3B C4B 158.3(2) .
C1B C2B C3B C4B -19.3(2) .
O1B C2B C3B C22B 46.7(3) .
C1B C2B C3B C22B -131.0(2) .
O1B C2B C3B C3A -85.6(3) .
C1B C2B C3B C3A 96.75(19) .
C4A C3A C3B C4B -72.6(2) .
C21A C3A C3B C4B 176.96(18) .
C2A C3A C3B C4B 33.5(2) .
C4A C3A C3B C22B 39.0(2) .
C21A C3A C3B C22B -71.5(2) .
C2A C3A C3B C22B 145.08(18) .
C4A C3A C3B C2B 179.20(17) .
C21A C3A C3B C2B 68.7(2) .
C2A C3A C3B C2B -74.7(2) .
C1B N1B C4B C5B 158.3(2) .
C1B N1B C4B C3B -6.6(3) .
C22B C3B C4B N1B 146.84(19) .
C2B C3B C4B N1B 17.2(2) .
C3A C3B C4B N1B -96.2(2) .
C22B C3B C4B C5B -21.3(2) .
C2B C3B C4B C5B -150.91(18) .
C3A C3B C4B C5B 95.7(2) .
N1B C4B C5B C6B 25.6(4) .
C3B C4B C5B C6B -169.1(2) .
N1B C4B C5B C21B -150.2(2) .
C3B C4B C5B C21B 15.1(2) .
C9B N2B C6B C5B 176.8(2) .
C9B N2B C6B C7B -0.3(3) .
C4B C5B C6B N2B -5.4(3) .
C21B C5B C6B N2B 169.4(2) .
C4B C5B C6B C7B 170.9(2) .
C21B C5B C6B C7B -14.3(4) .
N2B C6B C7B C8B 0.6(3) .
C5B C6B C7B C8B -176.2(2) .
C6B C7B C8B C9B -0.6(3) .
C6B N2B C9B C10B 176.6(2) .
C6B N2B C9B C8B -0.1(3) .
C7B C8B C9B N2B 0.4(3) .
C7B C8B C9B C10B -176.1(2) .
N2B C9B C10B C11B -2.1(4) .
C8B C9B C10B C11B 173.8(2) .
N2B C9B C10B C27B 178.3(2) .
C8B C9B C10B C27B -5.8(4) .
C14B N3B C11B C10B 179.5(2) .
C14B N3B C11B C12B -0.1(3) .
C9B C10B C11B N3B -1.9(4) .
C27B C10B C11B N3B 177.7(2) .
C9B C10B C11B C12B 177.6(2) .
C27B C10B C11B C12B -2.8(3) .
N3B C11B C12B C13B -0.1(3) .
C10B C11B C12B C13B -179.7(2) .
C11B C12B C13B C14B 0.2(3) .
C11B N3B C14B C15B -179.1(2) .
C11B N3B C14B C13B 0.3(3) .
C12B C13B C14B N3B -0.3(3) .
C12B C13B C14B C15B 179.0(2) .
N3B C14B C15B C16B 0.2(4) .
C13B C14B C15B C16B -179.1(2) .
N3B C14B C15B C33B 176.7(2) .
C13B C14B C15B C33B -2.5(4) .
C19B N4B C16B C15B 176.2(2) .
C19B N4B C16B C17B -1.3(3) .
C14B C15B C16B N4B 0.8(4) .
C33B C15B C16B N4B -175.9(2) .
C14B C15B C16B C17B 177.7(3) .
C33B C15B C16B C17B 1.1(4) .
N4B C16B C17B C18B 0.8(3) .
C15B C16B C17B C18B -176.7(2) .
C16B C17B C18B C19B 0.0(3) .
C16B N4B C19B C20B -176.5(2) .
C16B N4B C19B C18B 1.3(3) .
C17B C18B C19B N4B -0.8(3) .
C17B C18B C19B C20B 176.9(2) .
N1B C1B C20B C19B 0.3(4) .
C2B C1B C20B C19B -175.9(2) .
N1B C1B C20B C39B -175.6(2) .
C2B C1B C20B C39B 8.1(3) .
N4B C19B C20B C1B 2.4(4) .
C18B C19B C20B C1B -175.0(2) .
N4B C19B C20B C39B 178.3(2) .
C18B C19B C20B C39B 1.0(4) .
C6B C5B C21B C26B -2.5(4) .
C4B C5B C21B C26B 173.0(2) .
C6B C5B C21B C22B -177.6(2) .
C4B C5B C21B C22B -2.1(2) .
C26B C21B C22B C23B -2.6(3) .
C5B C21B C22B C23B 173.2(2) .
C26B C21B C22B C3B 172.71(19) .
C5B C21B C22B C3B -11.5(2) .
C4B C3B C22B C23B -165.8(2) .
C2B C3B C22B C23B -55.0(3) .
C3A C3B C22B C23B 76.3(3) .
C4B C3B C22B C21B 19.3(2) .
C2B C3B C22B C21B 130.1(2) .
C3A C3B C22B C21B -98.5(2) .
C21B C22B C23B C24B 2.3(3) .
C3B C22B C23B C24B -172.0(2) .
C22B C23B C24B C25B 0.3(3) .
C23B C24B C25B C26B -2.5(4) .
C22B C21B C26B C25B 0.4(3) .
C5B C21B C26B C25B -174.3(2) .
C24B C25B C26B C21B 2.1(3) .
C9B C10B C27B C28B -62.4(3) .
C11B C10B C27B C28B 118.0(3) .
C9B C10B C27B C32B 114.8(3) .
C11B C10B C27B C32B -64.9(3) .
C32B C27B C28B C29B 0.4(4) .
C10B C27B C28B C29B 177.6(2) .
C27B C28B C29B C30B -0.9(4) .
C28B C29B C30B C31B 0.7(4) .
C29B C30B C31B C32B 0.0(4) .
C30B C31B C32B C27B -0.6(4) .
C28B C27B C32B C31B 0.4(4) .
C10B C27B C32B C31B -176.9(2) .
C14B C15B C33B C38B -84.6(3) .
C16B C15B C33B C38B 92.3(3) .
C14B C15B C33B C34B 99.5(3) .
C16B C15B C33B C34B -83.5(3) .
C38B C33B C34B C35B -0.3(4) .
C15B C33B C34B C35B 175.5(2) .
C33B C34B C35B C36B -0.7(4) .
C34B C35B C36B C37B 1.5(4) .
C35B C36B C37B C38B -1.3(4) .
C34B C33B C38B C37B 0.5(4) .
C15B C33B C38B C37B -175.4(2) .
C36B C37B C38B C33B 0.3(4) .
C1B C20B C39B C40B -99.8(3) .
C19B C20B C39B C40B 84.1(3) .
C1B C20B C39B C44B 75.6(3) .
C19B C20B C39B C44B -100.6(3) .
C44B C39B C40B C41B -1.7(4) .
C20B C39B C40B C41B 173.7(2) .
C39B C40B C41B C42B 1.3(4) .
C40B C41B C42B C43B 0.2(4) .
C41B C42B C43B C44B -1.4(4) .
C40B C39B C44B C43B 0.6(4) .
C20B C39B C44B C43B -174.9(2) .
C42B C43B C44B C39B 1.0(4) .
C1S C2S O1S C3S 177.1(3) .
C2S O1S C3S C4S 179.8(2) .
C5S C6S O2S C7S 176.6(6) .
C6S O2S C7S C8S -175.6(6) .
C9S O3S C9S C10S -173.2(3) 2_656
