# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

 
data_s3989oa 
#------------------ SUBMISSION DETAILS --------------------------------------# 
  
# Name and address of author for correspondence 
  
_publ_contact_author_name      'Raftery, James' 
_publ_contact_author_address 
; 
Department of Chemistry 
University of Manchester 
Manchester M13 9PL 
England  UK 
; 
_publ_contact_author_email       'jrtest@spec.ch.man.ac.uk' 
_publ_contact_author_fax         '44(161)275-4734' 
_publ_contact_author_phone       '44(161)275-4698' 
  
_publ_requested_journal          'Acta Crystallographica Section C' 
_publ_requested_coeditor_name    ? 
_publ_contact_letter            # Include date of submission 
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Date of submission ? 
  
Please consider this CIF submission for publication as a 
Regular Structural Paper in Acta Crystallographica C. 
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_publ_requested_category        ? 
  
  
#------------------ TITLE AND AUTHOR LIST------------------------------------# 
  
_publ_section_title 
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_publ_section_title_footnote 
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loop_ 
_publ_author_name 
_publ_author_address 
'First Author' 
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Department of Chemistry 
University of Manchester 
Manchester M13 9PL 
England  UK 
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#------------------ TEXT ----------------------------------------------------# 
  
_publ_section_synopsis 
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_publ_section_abstract 
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_publ_section_comment 
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_publ_section_exptl_prep 
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_publ_section_exptl_refinement 
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The structure was solved by direct methods. 
The non-hydrogen atoms were refined anisotropically. H atoms were included in 
calculated positions with C-H lengths of 0.95(CH), 0.99(CH₂) & 
0.98(CH₃)Å; Uĩso(H) values were fixed at 1.2Ueq(C) except for CH₃ 
where it was 1.5Ueq(C). 
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# Insert blank lines between references 
  
_publ_section_references 
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# 
# Put all your general crystallographic references here 
# Delete as required from the document CIF 
# 
 Bruker (2000). GEMINI (Version 1.02) and RLATT (Version 3.0). 
 Bruker AXS In=c., Madison, Wisconsin, USA. 
  
 Bruker (2001) SMART (Version 5.625), SADABS (Version 2.03a) and 
 SHELXTL (Version 6.12). Bruker AXS Inc., Madison, Wisconsin, USA. 
  
 Bruker (2003). SMART (Version 5.630) and SAINT-Plus (Version 6.45A). 
 Bruker AXS Inc., Madison, Wisconsin, USA. 
  
 M. C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, 
 G. L. Cascarano, L. De Caro,C. Giacovazzo, G. Polidori 
 and R. Spagna 
 SIR2004: an improved tool for crystal structure determination 
 and refinement 
 J. Appl. Cryst. (2005). 38, 381-388 
  
 Sheldrick, G.M. (1993) SHELXL93. Program for crystal structure 
   refinement. University of Göttingen, Germany. 
  
 Sheldrick, G.M. (1997) SHELXL97. Program for crystal structure 
   refinement. University of Göttingen, Germany. 
  
 Sheldrick, G.M. (1985). SHELXS86. In Crystallographic Computing 3, 
 edited by G. M. Sheldrick, C. Kruger & R. Goddard, pp. 175-189. 
 Oxford University Press. 
  
 Sheldrick, G.M. (1997) SHELXS97. Program for Crystal Structure solution. 
   University of Göttingen, Germany. 
  
 Sheldrick, G, M. (2005). CELL_NOW. University 
   of Göttingen, Germany. 
  
 Sheldrick, G, M. (2007). TWINABS. University 
   of Göttingen, Germany. 
  
  
 Sheldrick, G. M. (2008) A short history of SHELX . Acta Cryst. A64, 112-122. 
  
  
 Wilson, A.J.C. (1992) Ed. International Tables for Crystallography, 
   Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. 
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_publ_section_figure_captions 
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 Figure 1. View of (I) (50% probability displacement ellipsoids) 
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_publ_section_acknowledgements 
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_publ_section_table_legends 
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Table 1. Fractional atomic coordinates and equivalent 
         isotropic displacement parameters (Å²) 
  
Table 2. Selected geometric parameters (Å ,° ) 
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#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------# 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C39 H55 Cl6 N5 O8' 
_chemical_formula_weight          934.58 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.3639   0.7018 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    11.3070(4) 
_cell_length_b                    13.8002(4) 
_cell_length_c                    17.3410(5) 
_cell_angle_alpha                 70.683(2) 
_cell_angle_beta                  73.734(2) 
_cell_angle_gamma                 71.237(2) 
_cell_volume                      2371.72(13) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     5997 
_cell_measurement_theta_min       2.75 
_cell_measurement_theta_max       69.89 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             white 
_exptl_crystal_size_max           0.29 
_exptl_crystal_size_mid           0.17 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_diffrn     1.309 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              980 
_exptl_absorpt_coefficient_mu     3.734 
_exptl_absorpt_correction_type multi-scan 
_exptl_absorpt_correction_T_min 0.497525 
_exptl_absorpt_correction_T_max   0.7544 
_exptl_absorpt_process_details 'SADABS' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             18687 
_diffrn_reflns_av_R_equivalents   0.0380 
_diffrn_reflns_av_sigmaI/netI     0.0488 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.75 
_diffrn_reflns_theta_max          69.95 
_reflns_number_total              8514 
_reflns_number_gt                 6942 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0587P)²+4.5113P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8514 
_refine_ls_number_parameters      554 
_refine_ls_number_restraints      10 
_refine_ls_R_factor_all           0.0815 
_refine_ls_R_factor_gt            0.0659 
_refine_ls_wR_factor_ref          0.1683 
_refine_ls_wR_factor_gt           0.1562 
_refine_ls_goodness_of_fit_ref    1.070 
_refine_ls_restrained_S_all       1.074 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
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 
Cl3 Cl 0.87193(13) 0.38518(9) 0.05153(7) 0.0584(3) Uani 1 1 d . . . 
Cl1 Cl 0.62370(15) 0.39265(15) 0.03747(12) 0.1015(6) Uani 1 1 d . . . 
Cl2 Cl 0.8470(2) 0.30225(12) -0.07173(9) 0.0893(5) Uani 1 1 d . . . 
C38 C 0.7820(4) 0.3194(3) 0.0277(3) 0.0463(10) Uani 1 1 d . . . 
H38 H 0.7869 0.2481 0.0685 0.056 Uiso 1 1 calc R . . 
C1 C -0.1877(3) -0.2413(2) 0.6880(2) 0.0279(7) Uani 1 1 d . . . 
C2 C -0.0649(3) -0.2869(3) 0.7029(2) 0.0311(7) Uani 1 1 d . . . 
H2 H 0.0050 -0.2690 0.6607 0.037 Uiso 1 1 calc R . . 
C3 C -0.0430(4) -0.3581(3) 0.7783(2) 0.0363(8) Uani 1 1 d . . . 
H3 H 0.0416 -0.3893 0.7875 0.044 Uiso 1 1 calc R . . 
C4 C -0.1436(4) -0.3839(3) 0.8400(2) 0.0409(9) Uani 1 1 d . . . 
H4 H -0.1285 -0.4321 0.8920 0.049 Uiso 1 1 calc R . . 
C5 C -0.2673(4) -0.3394(3) 0.8260(3) 0.0415(9) Uani 1 1 d . . . 
H5 H -0.3368 -0.3577 0.8684 0.050 Uiso 1 1 calc R . . 
C6 C -0.2896(3) -0.2685(3) 0.7507(2) 0.0344(8) Uani 1 1 d . . . 
H6 H -0.3743 -0.2380 0.7415 0.041 Uiso 1 1 calc R . . 
C7 C -0.2124(4) -0.1662(3) 0.6060(2) 0.0376(9) Uani 1 1 d . A . 
H7A H -0.1319 -0.1712 0.5643 0.045 Uiso 1 1 calc R . . 
H7B H -0.2732 -0.1867 0.5866 0.045 Uiso 1 1 calc R . . 
C8 C -0.1799(3) -0.0084(3) 0.6124(2) 0.0267(7) Uani 1 1 d . A . 
C9 C -0.1593(4) 0.1519(3) 0.6193(3) 0.0190(10) Uani 0.700(4) 1 d PD A 3 
H9 H -0.0976 0.1564 0.5649 0.023 Uiso 0.700(4) 1 calc PR A 3 
C10 C -0.2427(4) 0.2630(3) 0.6243(3) 0.0213(10) Uani 0.700(4) 1 d PD A 3 
H10A H -0.3155 0.2557 0.6716 0.026 Uiso 0.700(4) 1 calc PR A 3 
H10B H -0.1922 0.3017 0.6356 0.026 Uiso 0.700(4) 1 calc PR A 3 
C11 C -0.2936(3) 0.3281(2) 0.54490(17) 0.0204(10) Uani 0.700(4) 1 d PGD A 3 
C12 C -0.4155(3) 0.3331(3) 0.5387(2) 0.0222(10) Uani 0.700(4) 1 d PG A 3 
H12 H -0.4690 0.2980 0.5848 0.027 Uiso 0.700(4) 1 calc PR A 3 
C13 C -0.4591(4) 0.3896(4) 0.4649(3) 0.0313(12) Uani 0.700(4) 1 d PG A 3 
H13 H -0.5424 0.3930 0.4607 0.038 Uiso 0.700(4) 1 calc PR A 3 
C14 C -0.3808(6) 0.4410(5) 0.3974(2) 0.0405(15) Uani 0.700(4) 1 d PG A 3 
H14 H -0.4106 0.4796 0.3470 0.049 Uiso 0.700(4) 1 calc PR A 3 
C15 C -0.2590(5) 0.4360(5) 0.4036(2) 0.0437(11) Uani 0.700(4) 1 d PG A 3 
H15 H -0.2055 0.4712 0.3575 0.052 Uiso 0.700(4) 1 calc PR A 3 
C16 C -0.2154(3) 0.3796(3) 0.4774(2) 0.0323(12) Uani 0.700(4) 1 d PG A 3 
H16 H -0.1321 0.3761 0.4816 0.039 Uiso 0.700(4) 1 calc PR A 3 
C9S C -0.1953(10) 0.1650(8) 0.6523(7) 0.0190(10) Uani 0.300(4) 1 d PD A 4 
H9B H -0.2656 0.2085 0.6861 0.023 Uiso 0.300(4) 1 calc PR A 4 
C10S C -0.1320(9) 0.2323(8) 0.5728(6) 0.024(2) Uani 0.300(4) 1 d PD A 4 
H10C H -0.0695 0.1849 0.5398 0.028 Uiso 0.300(4) 1 calc PR A 4 
H10D H -0.0848 0.2707 0.5875 0.028 Uiso 0.300(4) 1 calc PR A 4 
C11S C -0.2258(8) 0.3129(7) 0.5190(5) 0.0204(10) Uani 0.300(4) 1 d PGD A 4 
C12S C -0.3551(8) 0.3177(7) 0.5371(6) 0.0222(10) Uani 0.300(4) 1 d PG A 4 
H12S H -0.3903 0.2733 0.5873 0.027 Uiso 0.300(4) 1 calc PR A 4 
C13S C -0.4326(9) 0.3874(11) 0.4818(8) 0.0313(12) Uani 0.300(4) 1 d PG A 4 
H13S H -0.5209 0.3906 0.4943 0.038 Uiso 0.300(4) 1 calc PR A 4 
C14S C -0.3810(14) 0.4523(13) 0.4084(8) 0.0405(15) Uani 0.300(4) 1 d PG A 4 
H14S H -0.4340 0.5000 0.3706 0.049 Uiso 0.300(4) 1 calc PR A 4 
C15S C -0.2518(14) 0.4476(12) 0.3902(6) 0.0437(11) Uani 0.300(4) 1 d PG A 4 
H15S H -0.2165 0.4920 0.3400 0.052 Uiso 0.300(4) 1 calc PR A 4 
C16S C -0.1742(9) 0.3779(9) 0.4455(6) 0.0323(12) Uani 0.300(4) 1 d PG A 4 
H16S H -0.0859 0.3746 0.4331 0.039 Uiso 0.300(4) 1 calc PR A 4 
C17 C -0.0854(3) 0.1061(3) 0.6941(2) 0.0306(8) Uani 1 1 d D . . 
C18 C -0.0503(3) -0.0266(3) 0.8282(2) 0.0244(7) Uani 1 1 d . . . 
C19 C -0.1124(3) -0.1166(3) 0.8844(2) 0.0306(7) Uani 1 1 d . A . 
H19A H -0.2013 -0.0864 0.9075 0.046 Uiso 1 1 calc R . . 
H19B H -0.0663 -0.1575 0.9299 0.046 Uiso 1 1 calc R . . 
H19C H -0.1092 -0.1634 0.8515 0.046 Uiso 1 1 calc R . . 
C20 C -0.0546(3) 0.0486(3) 0.8771(2) 0.0369(9) Uani 1 1 d . A . 
H20A H -0.0134 0.1046 0.8403 0.055 Uiso 1 1 calc R . . 
H20B H -0.0097 0.0090 0.9234 0.055 Uiso 1 1 calc R . . 
H20C H -0.1435 0.0806 0.8991 0.055 Uiso 1 1 calc R . . 
C21 C 0.0890(3) -0.0778(2) 0.79409(17) 0.0173(6) Uani 1 1 d . A . 
C22 C 0.2458(3) -0.1446(2) 0.68015(18) 0.0182(6) Uani 1 1 d . A . 
C23 C 0.2399(3) -0.1395(3) 0.59149(18) 0.0233(6) Uani 1 1 d . . . 
H23A H 0.1881 -0.1858 0.5941 0.035 Uiso 1 1 calc R . . 
H23B H 0.3262 -0.1630 0.5608 0.035 Uiso 1 1 calc R . . 
H23C H 0.2016 -0.0663 0.5629 0.035 Uiso 1 1 calc R . . 
C24 C 0.3004(3) -0.2580(2) 0.7274(2) 0.0256(7) Uani 1 1 d . . . 
H24A H 0.3063 -0.2591 0.7830 0.038 Uiso 1 1 calc R . . 
H24B H 0.3855 -0.2856 0.6970 0.038 Uiso 1 1 calc R . . 
H24C H 0.2447 -0.3024 0.7326 0.038 Uiso 1 1 calc R . . 
C25 C 0.3331(3) -0.0738(2) 0.67098(17) 0.0166(6) Uani 1 1 d . . . 
C26 C 0.3496(3) 0.1101(2) 0.64156(17) 0.0172(6) Uani 1 1 d . . . 
C27 C 0.2542(3) 0.2191(2) 0.6346(2) 0.0232(6) Uani 1 1 d . . . 
H27A H 0.2101 0.2350 0.5889 0.035 Uiso 1 1 calc R . . 
H27B H 0.2997 0.2734 0.6235 0.035 Uiso 1 1 calc R . . 
H27C H 0.1919 0.2184 0.6869 0.035 Uiso 1 1 calc R . . 
C28 C 0.4498(3) 0.1100(3) 0.56133(18) 0.0215(6) Uani 1 1 d . . . 
H28A H 0.5122 0.0409 0.5677 0.032 Uiso 1 1 calc R . . 
H28B H 0.4931 0.1658 0.5500 0.032 Uiso 1 1 calc R . . 
H28C H 0.4084 0.1232 0.5149 0.032 Uiso 1 1 calc R . . 
C29 C 0.4127(3) 0.0908(2) 0.71482(17) 0.0168(6) Uani 1 1 d . . . 
C30 C 0.4167(3) 0.0142(2) 0.86290(17) 0.0187(6) Uani 1 1 d . . . 
C31 C 0.3176(3) -0.0195(3) 0.94074(18) 0.0239(7) Uani 1 1 d . . . 
H31A H 0.2393 0.0378 0.9416 0.036 Uiso 1 1 calc R . . 
H31B H 0.3514 -0.0345 0.9908 0.036 Uiso 1 1 calc R . . 
H31C H 0.2989 -0.0835 0.9394 0.036 Uiso 1 1 calc R . . 
C32 C 0.5376(3) -0.0752(3) 0.8585(2) 0.0258(7) Uani 1 1 d . . . 
H32A H 0.5166 -0.1393 0.8595 0.039 Uiso 1 1 calc R . . 
H32B H 0.5765 -0.0898 0.9064 0.039 Uiso 1 1 calc R . . 
H32C H 0.5976 -0.0543 0.8068 0.039 Uiso 1 1 calc R . . 
C33 C 0.4447(3) 0.1124(2) 0.86884(17) 0.0211(6) Uani 1 1 d . . . 
C34 C 0.3455(4) 0.3001(3) 0.8641(2) 0.0327(8) Uani 1 1 d . . . 
C35 C 0.2183(5) 0.3688(3) 0.8435(3) 0.0568(12) Uani 1 1 d . . . 
H35A H 0.2127 0.3669 0.7887 0.085 Uiso 1 1 calc R . . 
H35B H 0.2100 0.4420 0.8427 0.085 Uiso 1 1 calc R . . 
H35C H 0.1497 0.3421 0.8857 0.085 Uiso 1 1 calc R . . 
C36 C 0.4541(5) 0.3384(3) 0.8001(2) 0.0453(10) Uani 1 1 d . . . 
H36A H 0.5351 0.2954 0.8169 0.068 Uiso 1 1 calc R . . 
H36B H 0.4444 0.4129 0.7963 0.068 Uiso 1 1 calc R . . 
H36C H 0.4531 0.3317 0.7458 0.068 Uiso 1 1 calc R . . 
C37 C 0.3530(5) 0.2943(3) 0.9518(2) 0.0460(11) Uani 1 1 d . . . 
H37A H 0.2867 0.2623 0.9920 0.069 Uiso 1 1 calc R . . 
H37B H 0.3403 0.3660 0.9563 0.069 Uiso 1 1 calc R . . 
H37C H 0.4368 0.2509 0.9634 0.069 Uiso 1 1 calc R . . 
N1 N -0.2405(3) 0.0856(2) 0.6276(2) 0.0316(7) Uani 1 1 d D . . 
H1 H -0.3239 0.1058 0.6416 0.038 Uiso 1 1 calc R A 3 
N2 N -0.1220(2) 0.0299(2) 0.76086(18) 0.0260(6) Uani 1 1 d . A . 
H2A H -0.1925 0.0133 0.7641 0.031 Uiso 1 1 calc R . . 
N3 N 0.1152(2) -0.10167(19) 0.72142(14) 0.0160(5) Uani 1 1 d . . . 
H3A H 0.0517 -0.0913 0.6972 0.019 Uiso 1 1 calc R A . 
N4 N 0.2784(2) 0.03090(19) 0.65817(14) 0.0160(5) Uani 1 1 d . . . 
H4A H 0.1958 0.0530 0.6598 0.019 Uiso 1 1 calc R . . 
N5 N 0.3600(2) 0.03960(19) 0.79003(14) 0.0168(5) Uani 1 1 d . . . 
H5A H 0.2900 0.0207 0.7960 0.020 Uiso 1 1 calc R . . 
O1 O -0.2642(2) -0.05755(18) 0.61204(15) 0.0309(5) Uani 1 1 d . . . 
O2 O -0.0643(2) -0.0454(2) 0.60155(14) 0.0349(6) Uani 1 1 d . . . 
O3 O 0.0102(2) 0.13582(17) 0.68518(16) 0.0297(5) Uani 1 1 d . A . 
O4 O 0.1720(2) -0.09684(17) 0.83472(12) 0.0213(4) Uani 1 1 d . . . 
O5 O 0.44744(19) -0.11230(17) 0.67112(13) 0.0235(5) Uani 1 1 d . . . 
O6 O 0.50222(19) 0.12983(17) 0.70482(12) 0.0212(4) Uani 1 1 d . . . 
O7 O 0.5421(2) 0.11103(19) 0.88606(15) 0.0318(5) Uani 1 1 d . . . 
O8 O 0.3447(2) 0.19569(17) 0.85965(13) 0.0254(5) Uani 1 1 d . . . 
Cl4 Cl 0.83738(17) 0.57696(11) 0.56731(9) 0.0683(4) Uani 0.9386(17) 1 d PD B 1 
Cl5 Cl 0.68949(14) 0.47451(14) 0.71982(13) 0.0816(5) Uani 0.9386(17) 1 d PD B 1 
Cl6 Cl 0.96289(12) 0.39790(10) 0.68427(10) 0.0649(4) Uani 0.9386(17) 1 d PD B 1 
C39 C 0.8324(5) 0.5098(3) 0.6736(3) 0.0416(9) Uani 0.9386(17) 1 d PD B 1 
H39 H 0.8401 0.5588 0.7024 0.050 Uiso 0.9386(17) 1 calc PR B 1 
Cl4S Cl 0.922(2) 0.5297(18) 0.5666(12) 0.0683(4) Uani 0.0614(17) 1 d PD B 2 
Cl6S Cl 0.8686(19) 0.3736(14) 0.7153(14) 0.0649(4) Uani 0.0614(17) 1 d PD B 2 
Cl5S Cl 0.6695(18) 0.549(2) 0.6559(19) 0.0816(5) Uani 0.0614(17) 1 d PD B 2 
C39S C 0.829(3) 0.509(2) 0.6679(19) 0.0416(9) Uani 0.0614(17) 1 d PD B 2 
H39S H 0.8438 0.5502 0.7006 0.050 Uiso 0.0614(17) 1 calc PR B 2 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Cl3 C38 1.762(5) . ? 
Cl1 C38 1.742(5) . ? 
Cl2 C38 1.737(5) . ? 
C38 H38 1.0000 . ? 
C1 C2 1.386(5) . ? 
C1 C6 1.398(5) . ? 
C1 C7 1.496(5) . ? 
C2 C3 1.383(5) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.375(6) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.390(6) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.381(6) . ? 
C5 H5 0.9500 . ? 
C6 H6 0.9500 . ? 
C7 O1 1.452(4) . ? 
C7 H7A 0.9900 . ? 
C7 H7B 0.9900 . ? 
C8 O2 1.225(4) . ? 
C8 N1 1.332(5) . ? 
C8 O1 1.338(4) . ? 
C9 N1 1.442(5) . ? 
C9 C10 1.536(6) . ? 
C9 C17 1.584(6) . ? 
C9 H9 1.0000 . ? 
C10 C11 1.525(5) . ? 
C10 H10A 0.9900 . ? 
C10 H10B 0.9900 . ? 
C11 C12 1.3900 . ? 
C11 C16 1.3900 . ? 
C12 C13 1.3900 . ? 
C12 H12 0.9500 . ? 
C13 C14 1.3900 . ? 
C13 H13 0.9500 . ? 
C14 C15 1.3900 . ? 
C14 H14 0.9500 . ? 
C15 C16 1.3900 . ? 
C15 H15 0.9500 . ? 
C16 H16 0.9500 . ? 
C9S C17 1.481(10) . ? 
C9S C10S 1.517(12) . ? 
C9S N1 1.563(11) . ? 
C9S H9B 1.0000 . ? 
C10S C11S 1.531(10) . ? 
C10S H10C 0.9900 . ? 
C10S H10D 0.9900 . ? 
C11S C12S 1.3900 . ? 
C11S C16S 1.3900 . ? 
C12S C13S 1.3900 . ? 
C12S H12S 0.9500 . ? 
C13S C14S 1.3900 . ? 
C13S H13S 0.9500 . ? 
C14S C15S 1.3900 . ? 
C14S H14S 0.9500 . ? 
C15S C16S 1.3900 . ? 
C15S H15S 0.9500 . ? 
C16S H16S 0.9500 . ? 
C17 O3 1.228(4) . ? 
C17 N2 1.351(5) . ? 
C18 N2 1.467(4) . ? 
C18 C20 1.524(5) . ? 
C18 C19 1.538(5) . ? 
C18 C21 1.539(4) . ? 
C19 H19A 0.9800 . ? 
C19 H19B 0.9800 . ? 
C19 H19C 0.9800 . ? 
C20 H20A 0.9800 . ? 
C20 H20B 0.9800 . ? 
C20 H20C 0.9800 . ? 
C21 O4 1.240(4) . ? 
C21 N3 1.337(4) . ? 
C22 N3 1.473(4) . ? 
C22 C24 1.522(4) . ? 
C22 C23 1.535(4) . ? 
C22 C25 1.544(4) . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 0.9800 . ? 
C24 H24A 0.9800 . ? 
C24 H24B 0.9800 . ? 
C24 H24C 0.9800 . ? 
C25 O5 1.230(3) . ? 
C25 N4 1.345(4) . ? 
C26 N4 1.467(4) . ? 
C26 C28 1.529(4) . ? 
C26 C27 1.532(4) . ? 
C26 C29 1.535(4) . ? 
C27 H27A 0.9800 . ? 
C27 H27B 0.9800 . ? 
C27 H27C 0.9800 . ? 
C28 H28A 0.9800 . ? 
C28 H28B 0.9800 . ? 
C28 H28C 0.9800 . ? 
C29 O6 1.239(4) . ? 
C29 N5 1.334(4) . ? 
C30 N5 1.465(3) . ? 
C30 C32 1.522(4) . ? 
C30 C33 1.527(4) . ? 
C30 C31 1.539(4) . ? 
C31 H31A 0.9800 . ? 
C31 H31B 0.9800 . ? 
C31 H31C 0.9800 . ? 
C32 H32A 0.9800 . ? 
C32 H32B 0.9800 . ? 
C32 H32C 0.9800 . ? 
C33 O7 1.212(4) . ? 
C33 O8 1.330(4) . ? 
C34 O8 1.471(4) . ? 
C34 C35 1.510(6) . ? 
C34 C36 1.512(5) . ? 
C34 C37 1.520(5) . ? 
C35 H35A 0.9800 . ? 
C35 H35B 0.9800 . ? 
C35 H35C 0.9800 . ? 
C36 H36A 0.9800 . ? 
C36 H36B 0.9800 . ? 
C36 H36C 0.9800 . ? 
C37 H37A 0.9800 . ? 
C37 H37B 0.9800 . ? 
C37 H37C 0.9800 . ? 
N1 H1 0.8800 . ? 
N2 H2A 0.8800 . ? 
N3 H3A 0.8800 . ? 
N4 H4A 0.8800 . ? 
N5 H5A 0.8800 . ? 
Cl4 C39 1.762(5) . ? 
Cl5 C39 1.736(5) . ? 
Cl6 C39 1.759(5) . ? 
C39 H39 1.0000 . ? 
Cl4S C39S 1.76(2) . ? 
Cl6S C39S 1.74(2) . ? 
Cl5S C39S 1.76(2) . ? 
C39S H39S 1.0000 . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Cl2 C38 Cl1 112.6(2) . . ? 
Cl2 C38 Cl3 109.1(3) . . ? 
Cl1 C38 Cl3 108.9(3) . . ? 
Cl2 C38 H38 108.7 . . ? 
Cl1 C38 H38 108.7 . . ? 
Cl3 C38 H38 108.7 . . ? 
C2 C1 C6 118.9(3) . . ? 
C2 C1 C7 121.3(3) . . ? 
C6 C1 C7 119.8(3) . . ? 
C3 C2 C1 120.7(3) . . ? 
C3 C2 H2 119.6 . . ? 
C1 C2 H2 119.6 . . ? 
C4 C3 C2 120.1(3) . . ? 
C4 C3 H3 119.9 . . ? 
C2 C3 H3 119.9 . . ? 
C3 C4 C5 119.9(3) . . ? 
C3 C4 H4 120.1 . . ? 
C5 C4 H4 120.1 . . ? 
C6 C5 C4 120.2(4) . . ? 
C6 C5 H5 119.9 . . ? 
C4 C5 H5 119.9 . . ? 
C5 C6 C1 120.2(3) . . ? 
C5 C6 H6 119.9 . . ? 
C1 C6 H6 119.9 . . ? 
O1 C7 C1 111.4(3) . . ? 
O1 C7 H7A 109.3 . . ? 
C1 C7 H7A 109.3 . . ? 
O1 C7 H7B 109.3 . . ? 
C1 C7 H7B 109.3 . . ? 
H7A C7 H7B 108.0 . . ? 
O2 C8 N1 125.3(3) . . ? 
O2 C8 O1 124.7(3) . . ? 
N1 C8 O1 110.0(3) . . ? 
N1 C9 C10 108.8(3) . . ? 
N1 C9 C17 110.1(3) . . ? 
C10 C9 C17 107.3(4) . . ? 
N1 C9 H9 110.2 . . ? 
C10 C9 H9 110.2 . . ? 
C17 C9 H9 110.2 . . ? 
C11 C10 C9 113.2(3) . . ? 
C11 C10 H10A 108.9 . . ? 
C9 C10 H10A 108.9 . . ? 
C11 C10 H10B 108.9 . . ? 
C9 C10 H10B 108.9 . . ? 
H10A C10 H10B 107.8 . . ? 
C12 C11 C16 120.0 . . ? 
C12 C11 C10 120.6(3) . . ? 
C16 C11 C10 119.4(3) . . ? 
C11 C12 C13 120.0 . . ? 
C11 C12 H12 120.0 . . ? 
C13 C12 H12 120.0 . . ? 
C14 C13 C12 120.0 . . ? 
C14 C13 H13 120.0 . . ? 
C12 C13 H13 120.0 . . ? 
C15 C14 C13 120.0 . . ? 
C15 C14 H14 120.0 . . ? 
C13 C14 H14 120.0 . . ? 
C14 C15 C16 120.0 . . ? 
C14 C15 H15 120.0 . . ? 
C16 C15 H15 120.0 . . ? 
C15 C16 C11 120.0 . . ? 
C15 C16 H16 120.0 . . ? 
C11 C16 H16 120.0 . . ? 
C17 C9S C10S 100.8(7) . . ? 
C17 C9S N1 109.1(7) . . ? 
C10S C9S N1 107.6(8) . . ? 
C17 C9S H9B 112.8 . . ? 
C10S C9S H9B 112.8 . . ? 
N1 C9S H9B 112.8 . . ? 
C9S C10S C11S 113.6(8) . . ? 
C9S C10S H10C 108.8 . . ? 
C11S C10S H10C 108.8 . . ? 
C9S C10S H10D 108.8 . . ? 
C11S C10S H10D 108.8 . . ? 
H10C C10S H10D 107.7 . . ? 
C12S C11S C16S 120.0 . . ? 
C12S C11S C10S 123.3(7) . . ? 
C16S C11S C10S 116.5(7) . . ? 
C13S C12S C11S 120.0 . . ? 
C13S C12S H12S 120.0 . . ? 
C11S C12S H12S 120.0 . . ? 
C14S C13S C12S 120.0 . . ? 
C14S C13S H13S 120.0 . . ? 
C12S C13S H13S 120.0 . . ? 
C13S C14S C15S 120.0 . . ? 
C13S C14S H14S 120.0 . . ? 
C15S C14S H14S 120.0 . . ? 
C16S C15S C14S 120.0 . . ? 
C16S C15S H15S 120.0 . . ? 
C14S C15S H15S 120.0 . . ? 
C15S C16S C11S 120.0 . . ? 
C15S C16S H16S 120.0 . . ? 
C11S C16S H16S 120.0 . . ? 
O3 C17 N2 122.8(3) . . ? 
O3 C17 C9S 126.6(5) . . ? 
N2 C17 C9S 108.1(5) . . ? 
O3 C17 C9 117.5(3) . . ? 
N2 C17 C9 119.4(3) . . ? 
C9S C17 C9 24.1(4) . . ? 
N2 C18 C20 110.5(3) . . ? 
N2 C18 C19 106.7(3) . . ? 
C20 C18 C19 111.0(3) . . ? 
N2 C18 C21 111.2(2) . . ? 
C20 C18 C21 109.8(3) . . ? 
C19 C18 C21 107.5(3) . . ? 
C18 C19 H19A 109.5 . . ? 
C18 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C18 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
C18 C20 H20A 109.5 . . ? 
C18 C20 H20B 109.5 . . ? 
H20A C20 H20B 109.5 . . ? 
C18 C20 H20C 109.5 . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 109.5 . . ? 
O4 C21 N3 122.4(3) . . ? 
O4 C21 C18 119.6(3) . . ? 
N3 C21 C18 118.0(2) . . ? 
N3 C22 C24 111.4(2) . . ? 
N3 C22 C23 107.2(2) . . ? 
C24 C22 C23 110.8(3) . . ? 
N3 C22 C25 110.7(2) . . ? 
C24 C22 C25 110.1(2) . . ? 
C23 C22 C25 106.5(2) . . ? 
C22 C23 H23A 109.5 . . ? 
C22 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C22 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C22 C24 H24A 109.5 . . ? 
C22 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
C22 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
O5 C25 N4 123.0(3) . . ? 
O5 C25 C22 120.6(3) . . ? 
N4 C25 C22 116.3(2) . . ? 
N4 C26 C28 110.9(2) . . ? 
N4 C26 C27 108.0(2) . . ? 
C28 C26 C27 110.4(2) . . ? 
N4 C26 C29 111.1(2) . . ? 
C28 C26 C29 110.1(2) . . ? 
C27 C26 C29 106.1(2) . . ? 
C26 C27 H27A 109.5 . . ? 
C26 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
C26 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
C26 C28 H28A 109.5 . . ? 
C26 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C26 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
O6 C29 N5 121.8(3) . . ? 
O6 C29 C26 120.4(3) . . ? 
N5 C29 C26 117.5(2) . . ? 
N5 C30 C32 110.1(2) . . ? 
N5 C30 C33 110.6(2) . . ? 
C32 C30 C33 110.7(2) . . ? 
N5 C30 C31 107.4(2) . . ? 
C32 C30 C31 110.5(3) . . ? 
C33 C30 C31 107.5(2) . . ? 
C30 C31 H31A 109.5 . . ? 
C30 C31 H31B 109.5 . . ? 
H31A C31 H31B 109.5 . . ? 
C30 C31 H31C 109.5 . . ? 
H31A C31 H31C 109.5 . . ? 
H31B C31 H31C 109.5 . . ? 
C30 C32 H32A 109.5 . . ? 
C30 C32 H32B 109.5 . . ? 
H32A C32 H32B 109.5 . . ? 
C30 C32 H32C 109.5 . . ? 
H32A C32 H32C 109.5 . . ? 
H32B C32 H32C 109.5 . . ? 
O7 C33 O8 125.2(3) . . ? 
O7 C33 C30 123.5(3) . . ? 
O8 C33 C30 111.0(2) . . ? 
O8 C34 C35 102.6(3) . . ? 
O8 C34 C36 110.1(3) . . ? 
C35 C34 C36 111.1(3) . . ? 
O8 C34 C37 110.2(3) . . ? 
C35 C34 C37 110.7(3) . . ? 
C36 C34 C37 111.7(3) . . ? 
C34 C35 H35A 109.5 . . ? 
C34 C35 H35B 109.5 . . ? 
H35A C35 H35B 109.5 . . ? 
C34 C35 H35C 109.5 . . ? 
H35A C35 H35C 109.5 . . ? 
H35B C35 H35C 109.5 . . ? 
C34 C36 H36A 109.5 . . ? 
C34 C36 H36B 109.5 . . ? 
H36A C36 H36B 109.5 . . ? 
C34 C36 H36C 109.5 . . ? 
H36A C36 H36C 109.5 . . ? 
H36B C36 H36C 109.5 . . ? 
C34 C37 H37A 109.5 . . ? 
C34 C37 H37B 109.5 . . ? 
H37A C37 H37B 109.5 . . ? 
C34 C37 H37C 109.5 . . ? 
H37A C37 H37C 109.5 . . ? 
H37B C37 H37C 109.5 . . ? 
C8 N1 C9 115.1(3) . . ? 
C8 N1 C9S 132.0(5) . . ? 
C9 N1 C9S 24.4(4) . . ? 
C8 N1 H1 122.4 . . ? 
C9 N1 H1 122.4 . . ? 
C9S N1 H1 103.0 . . ? 
C17 N2 C18 123.3(3) . . ? 
C17 N2 H2A 118.3 . . ? 
C18 N2 H2A 118.3 . . ? 
C21 N3 C22 122.8(2) . . ? 
C21 N3 H3A 118.6 . . ? 
C22 N3 H3A 118.6 . . ? 
C25 N4 C26 123.3(2) . . ? 
C25 N4 H4A 118.3 . . ? 
C26 N4 H4A 118.3 . . ? 
C29 N5 C30 121.2(2) . . ? 
C29 N5 H5A 119.4 . . ? 
C30 N5 H5A 119.4 . . ? 
C8 O1 C7 115.8(3) . . ? 
C33 O8 C34 122.2(3) . . ? 
Cl5 C39 Cl6 111.2(2) . . ? 
Cl5 C39 Cl4 111.5(3) . . ? 
Cl6 C39 Cl4 109.6(3) . . ? 
Cl5 C39 H39 108.2 . . ? 
Cl6 C39 H39 108.2 . . ? 
Cl4 C39 H39 108.2 . . ? 
Cl6S C39S Cl5S 109.3(19) . . ? 
Cl6S C39S Cl4S 107.4(19) . . ? 
Cl5S C39S Cl4S 106.3(19) . . ? 
Cl6S C39S H39S 111.2 . . ? 
Cl5S C39S H39S 111.2 . . ? 
Cl4S C39S H39S 111.2 . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C6 C1 C2 C3 0.1(5) . . . . ? 
C7 C1 C2 C3 -178.5(3) . . . . ? 
C1 C2 C3 C4 -0.6(6) . . . . ? 
C2 C3 C4 C5 0.9(6) . . . . ? 
C3 C4 C5 C6 -0.7(6) . . . . ? 
C4 C5 C6 C1 0.2(6) . . . . ? 
C2 C1 C6 C5 0.1(5) . . . . ? 
C7 C1 C6 C5 178.7(3) . . . . ? 
C2 C1 C7 O1 -106.5(4) . . . . ? 
C6 C1 C7 O1 75.0(4) . . . . ? 
N1 C9 C10 C11 -75.5(4) . . . . ? 
C17 C9 C10 C11 165.5(3) . . . . ? 
C9 C10 C11 C12 97.2(4) . . . . ? 
C9 C10 C11 C16 -80.5(4) . . . . ? 
C16 C11 C12 C13 0.0 . . . . ? 
C10 C11 C12 C13 -177.7(4) . . . . ? 
C11 C12 C13 C14 0.0 . . . . ? 
C12 C13 C14 C15 0.0 . . . . ? 
C13 C14 C15 C16 0.0 . . . . ? 
C14 C15 C16 C11 0.0 . . . . ? 
C12 C11 C16 C15 0.0 . . . . ? 
C10 C11 C16 C15 177.7(4) . . . . ? 
C17 C9S C10S C11S -173.7(8) . . . . ? 
N1 C9S C10S C11S 72.0(10) . . . . ? 
C9S C10S C11S C12S -5.6(12) . . . . ? 
C9S C10S C11S C16S 179.4(8) . . . . ? 
C16S C11S C12S C13S 0.0 . . . . ? 
C10S C11S C12S C13S -174.9(11) . . . . ? 
C11S C12S C13S C14S 0.0 . . . . ? 
C12S C13S C14S C15S 0.0 . . . . ? 
C13S C14S C15S C16S 0.0 . . . . ? 
C14S C15S C16S C11S 0.0 . . . . ? 
C12S C11S C16S C15S 0.0 . . . . ? 
C10S C11S C16S C15S 175.2(10) . . . . ? 
C10S C9S C17 O3 27.1(10) . . . . ? 
N1 C9S C17 O3 140.1(5) . . . . ? 
C10S C9S C17 N2 -170.6(6) . . . . ? 
N1 C9S C17 N2 -57.6(8) . . . . ? 
C10S C9S C17 C9 -48.5(10) . . . . ? 
N1 C9S C17 C9 64.6(10) . . . . ? 
N1 C9 C17 O3 161.3(3) . . . . ? 
C10 C9 C17 O3 -80.5(4) . . . . ? 
N1 C9 C17 N2 -12.7(5) . . . . ? 
C10 C9 C17 N2 105.6(4) . . . . ? 
N1 C9 C17 C9S -80.0(11) . . . . ? 
C10 C9 C17 C9S 38.2(10) . . . . ? 
N2 C18 C21 O4 155.8(3) . . . . ? 
C20 C18 C21 O4 33.1(4) . . . . ? 
C19 C18 C21 O4 -87.7(3) . . . . ? 
N2 C18 C21 N3 -25.2(4) . . . . ? 
C20 C18 C21 N3 -147.9(3) . . . . ? 
C19 C18 C21 N3 91.3(3) . . . . ? 
N3 C22 C25 O5 150.1(3) . . . . ? 
C24 C22 C25 O5 26.5(4) . . . . ? 
C23 C22 C25 O5 -93.7(3) . . . . ? 
N3 C22 C25 N4 -33.7(3) . . . . ? 
C24 C22 C25 N4 -157.2(2) . . . . ? 
C23 C22 C25 N4 82.5(3) . . . . ? 
N4 C26 C29 O6 160.8(3) . . . . ? 
C28 C26 C29 O6 37.5(4) . . . . ? 
C27 C26 C29 O6 -82.0(3) . . . . ? 
N4 C26 C29 N5 -25.3(4) . . . . ? 
C28 C26 C29 N5 -148.6(3) . . . . ? 
C27 C26 C29 N5 91.9(3) . . . . ? 
N5 C30 C33 O7 -137.3(3) . . . . ? 
C32 C30 C33 O7 -15.0(4) . . . . ? 
C31 C30 C33 O7 105.8(3) . . . . ? 
N5 C30 C33 O8 48.0(3) . . . . ? 
C32 C30 C33 O8 170.3(2) . . . . ? 
C31 C30 C33 O8 -69.0(3) . . . . ? 
O2 C8 N1 C9 8.3(5) . . . . ? 
O1 C8 N1 C9 -172.6(3) . . . . ? 
O2 C8 N1 C9S -13.1(8) . . . . ? 
O1 C8 N1 C9S 166.0(6) . . . . ? 
C10 C9 N1 C8 170.8(3) . . . . ? 
C17 C9 N1 C8 -71.9(4) . . . . ? 
C10 C9 N1 C9S -50.3(10) . . . . ? 
C17 C9 N1 C9S 67.0(11) . . . . ? 
C17 C9S N1 C8 -24.8(10) . . . . ? 
C10S C9S N1 C8 83.7(8) . . . . ? 
C17 C9S N1 C9 -78.0(11) . . . . ? 
C10S C9S N1 C9 30.6(8) . . . . ? 
O3 C17 N2 C18 -1.4(5) . . . . ? 
C9S C17 N2 C18 -164.5(5) . . . . ? 
C9 C17 N2 C18 172.2(3) . . . . ? 
C20 C18 N2 C17 67.4(4) . . . . ? 
C19 C18 N2 C17 -171.9(3) . . . . ? 
C21 C18 N2 C17 -54.9(4) . . . . ? 
O4 C21 N3 C22 -5.0(4) . . . . ? 
C18 C21 N3 C22 176.0(3) . . . . ? 
C24 C22 N3 C21 70.3(3) . . . . ? 
C23 C22 N3 C21 -168.3(3) . . . . ? 
C25 C22 N3 C21 -52.5(3) . . . . ? 
O5 C25 N4 C26 1.2(4) . . . . ? 
C22 C25 N4 C26 -175.0(2) . . . . ? 
C28 C26 N4 C25 61.5(3) . . . . ? 
C27 C26 N4 C25 -177.3(2) . . . . ? 
C29 C26 N4 C25 -61.4(3) . . . . ? 
O6 C29 N5 C30 -8.5(4) . . . . ? 
C26 C29 N5 C30 177.6(2) . . . . ? 
C32 C30 N5 C29 -72.9(3) . . . . ? 
C33 C30 N5 C29 49.7(4) . . . . ? 
C31 C30 N5 C29 166.7(3) . . . . ? 
O2 C8 O1 C7 6.0(5) . . . . ? 
N1 C8 O1 C7 -173.1(3) . . . . ? 
C1 C7 O1 C8 78.6(4) . . . . ? 
O7 C33 O8 C34 4.3(5) . . . . ? 
C30 C33 O8 C34 178.9(2) . . . . ? 
C35 C34 O8 C33 175.7(3) . . . . ? 
C36 C34 O8 C33 57.3(4) . . . . ? 
C37 C34 O8 C33 -66.4(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 
N5 H5A O4  0.88 2.24 3.058(3) 153.9 . 
N1 H1 O6  0.88 1.95 2.801(4) 163.4 1_455 
N3 H3A O2  0.88 2.21 3.054(3) 161.7 . 
N4 H4A O3  0.88 2.04 2.889(3) 160.6 . 
  
_diffrn_measured_fraction_theta_max    0.949 
_diffrn_reflns_theta_full              67.00 
_diffrn_measured_fraction_theta_full   0.957 
_refine_diff_density_max    1.111 
_refine_diff_density_min   -0.835 
_refine_diff_density_rms    0.071 
