# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_cu_molan117_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H49 F6 N5 O S'
_chemical_formula_weight         809.94
_chemical_absolute_configuration ad

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.683(3)
_cell_length_b                   16.311(3)
_cell_length_c                   17.436(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.279(4)
_cell_angle_gamma                90.00
_cell_volume                     4183.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      6.017
_cell_measurement_theta_max      109.895

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_T_max  0.7516
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43545
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.69
_diffrn_reflns_theta_max         50.42
_reflns_number_total             8717
_reflns_number_gt                6605
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0797P)²+2.5483P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_number_reflns         8717
_refine_ls_number_parameters     1071
_refine_ls_number_restraints     1126
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1316
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.031
_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
S1_1 S 0.37585(12) -0.02756(11) 0.29089(11) 0.0294(5) Uani 1 1 d U . .
F1_1 F 0.0258(3) 0.2814(3) 0.0081(3) 0.0632(14) Uani 1 1 d U . .
F2_1 F 0.0107(3) 0.3766(3) 0.0877(3) 0.0522(12) Uani 1 1 d U . .
F3_1 F -0.0288(3) 0.2524(3) 0.1014(3) 0.0512(12) Uani 1 1 d U . .
F4_1 F 0.3106(3) 0.4521(3) 0.2848(3) 0.0659(13) Uani 1 1 d U . .
F5_1 F 0.4130(3) 0.3631(3) 0.3300(3) 0.0637(14) Uani 1 1 d U . .
F6_1 F 0.3862(3) 0.4120(3) 0.2115(3) 0.0612(13) Uani 1 1 d U . .
N1_1 N 0.2630(3) 0.0942(3) 0.2292(3) 0.0192(11) Uani 1 1 d U . .
H1_1 H 0.2221 0.0631 0.2389 0.023 Uiso 1 1 calc R . .
N2_1 N 0.3941(4) 0.0893(3) 0.1943(3) 0.0194(11) Uani 1 1 d U . .
H2B_1 H 0.4525 0.0788 0.2166 0.023 Uiso 1 1 calc R . .
N3_1 N 0.7433(3) 0.0763(3) 0.1401(3) 0.0209(11) Uani 1 1 d U . .
H3_1 H 0.6950 0.0477 0.1382 0.025 Uiso 1 1 calc R . .
N4_1 N 0.8274(3) -0.0337(3) 0.2059(3) 0.0184(11) Uani 1 1 d U . .
N5_1 N 1.0275(4) 0.0115(3) 0.0992(3) 0.0246(12) Uani 1 1 d U . .
C1_1 C 0.4527(5) 0.3056(4) 0.0124(4) 0.0209(12) Uani 1 1 d U . .
C2_1 C 0.3737(4) 0.3585(4) -0.0435(4) 0.0249(13) Uani 1 1 d U . .
H2A_1 H 0.3928 0.3907 -0.0836 0.030 Uiso 1 1 calc R . .
C3_1 C 0.3023(4) 0.2925(4) -0.0870(4) 0.0252(13) Uani 1 1 d U . .
H3A_1 H 0.2398 0.3147 -0.1029 0.030 Uiso 1 1 calc R . .
H3B_1 H 0.3126 0.2713 -0.1363 0.030 Uiso 1 1 calc R . .
C4_1 C 0.3181(5) 0.2262(4) -0.0226(4) 0.0204(12) Uani 1 1 d U . .
C5_1 C 0.4056(4) 0.2378(4) 0.0385(4) 0.0177(12) Uani 1 1 d U . .
C6_1 C 0.3354(5) 0.4142(4) 0.0071(4) 0.0312(17) Uani 1 1 d U . .
H6A_1 H 0.2868 0.4482 -0.0295 0.047 Uiso 1 1 calc R . .
H6B_1 H 0.3839 0.4495 0.0420 0.047 Uiso 1 1 calc R . .
H6C_1 H 0.3110 0.3806 0.0413 0.047 Uiso 1 1 calc R . .
C7_1 C 0.2606(5) 0.1641(4) -0.0149(4) 0.0217(13) Uani 1 1 d U . .
C8_1 C 0.2871(4) 0.1198(4) 0.0571(4) 0.0205(13) Uani 1 1 d U . .
H8_1 H 0.2495 0.0769 0.0639 0.025 Uiso 1 1 calc R . .
C9_1 C 0.3684(4) 0.1375(4) 0.1196(4) 0.0164(12) Uani 1 1 d U . .
C10_1 C 0.4296(4) 0.1978(4) 0.1135(4) 0.0172(12) Uani 1 1 d U . .
C11_1 C 0.1696(5) 0.1505(5) -0.0813(4) 0.0348(19) Uani 1 1 d U . .
H11A_1 H 0.1461 0.0964 -0.0743 0.052 Uiso 1 1 calc R . .
H11B_1 H 0.1768 0.1533 -0.1349 0.052 Uiso 1 1 calc R . .
H11C_1 H 0.1269 0.1929 -0.0778 0.052 Uiso 1 1 calc R . .
C12_1 C 0.5097(4) 0.2221(4) 0.1844(3) 0.0196(16) Uani 1 1 d U . .
H12A_1 H 0.4942 0.2203 0.2342 0.029 Uiso 1 1 calc R . .
H12B_1 H 0.5280 0.2779 0.1762 0.029 Uiso 1 1 calc R . .
H12C_1 H 0.5599 0.1842 0.1899 0.029 Uiso 1 1 calc R . .
C13_1 C 0.3425(4) 0.0586(4) 0.2342(4) 0.0178(12) Uani 1 1 d U . .
C14_1 C 0.2401(4) 0.1779(4) 0.2095(4) 0.0164(12) Uani 1 1 d U . .
C15_1 C 0.1529(5) 0.1982(4) 0.1603(4) 0.0215(13) Uani 1 1 d U . .
H15_1 H 0.1092 0.1563 0.1381 0.026 Uiso 1 1 calc R . .
C16_1 C 0.1294(5) 0.2795(4) 0.1435(4) 0.0253(12) Uani 1 1 d U . .
C17_1 C 0.1905(5) 0.3422(4) 0.1760(4) 0.0263(14) Uani 1 1 d U . .
H17_1 H 0.1736 0.3980 0.1645 0.032 Uiso 1 1 calc R . .
C18_1 C 0.2782(5) 0.3205(4) 0.2264(4) 0.0249(12) Uani 1 1 d U . .
C19_1 C 0.3014(4) 0.2403(4) 0.2436(4) 0.0190(13) Uani 1 1 d U . .
H19_1 H 0.3607 0.2270 0.2796 0.023 Uiso 1 1 calc R . .
C20_1 C 0.0350(5) 0.2985(5) 0.0862(5) 0.0370(14) Uani 1 1 d U . .
C21_1 C 0.3468(5) 0.3865(5) 0.2629(5) 0.0361(14) Uani 1 1 d U . .
C22_1 C 0.5410(5) 0.3218(4) 0.0292(4) 0.0203(12) Uani 1 1 d U . .
C23_1 C 0.5752(5) 0.4053(4) 0.0114(4) 0.0265(13) Uani 1 1 d U . .
H23_1 H 0.5301 0.4488 0.0109 0.032 Uiso 1 1 calc R . .
C24_1 C 0.6627(5) 0.4173(4) 0.0860(4) 0.0278(14) Uani 1 1 d U . .
H24A_1 H 0.7077 0.4509 0.0718 0.033 Uiso 1 1 calc R . .
H24B_1 H 0.6496 0.4437 0.1318 0.033 Uiso 1 1 calc R . .
C25_1 C 0.6967(4) 0.3294(4) 0.1075(4) 0.0221(12) Uani 1 1 d U . .
C26_1 C 0.6241(4) 0.2742(4) 0.0725(4) 0.0184(12) Uani 1 1 d U . .
C27_1 C 0.5937(5) 0.4073(4) -0.0684(4) 0.0327(18) Uani 1 1 d U . .
H27A_1 H 0.6130 0.4625 -0.0773 0.049 Uiso 1 1 calc R . .
H27B_1 H 0.5383 0.3925 -0.1136 0.049 Uiso 1 1 calc R . .
H27C_1 H 0.6420 0.3680 -0.0657 0.049 Uiso 1 1 calc R . .
C28_1 C 0.6408(5) 0.1889(4) 0.0780(4) 0.0184(12) Uani 1 1 d U . .
C29_1 C 0.7278(5) 0.1620(4) 0.1255(4) 0.0205(12) Uani 1 1 d U . .
C30_1 C 0.7989(5) 0.2189(4) 0.1645(4) 0.0226(13) Uani 1 1 d U . .
H30_1 H 0.8573 0.1994 0.1972 0.027 Uiso 1 1 calc R . .
C31_1 C 0.7827(5) 0.3028(4) 0.1545(4) 0.0252(13) Uani 1 1 d U . .
C32_1 C 0.5703(4) 0.1268(4) 0.0315(4) 0.0202(15) Uani 1 1 d U . .
H32A_1 H 0.5997 0.0834 0.0107 0.030 Uiso 1 1 calc R . .
H32B_1 H 0.5240 0.1539 -0.0144 0.030 Uiso 1 1 calc R . .
H32C_1 H 0.5416 0.1029 0.0681 0.030 Uiso 1 1 calc R . .
C33_1 C 0.8581(5) 0.3640(4) 0.1946(4) 0.0377(19) Uani 1 1 d U . .
H33A_1 H 0.9118 0.3348 0.2304 0.057 Uiso 1 1 calc R . .
H33B_1 H 0.8374 0.4032 0.2270 0.057 Uiso 1 1 calc R . .
H33C_1 H 0.8738 0.3935 0.1524 0.057 Uiso 1 1 calc R . .
C34_1 C 0.8218(4) 0.0316(4) 0.1567(4) 0.0192(12) Uani 1 1 d U . .
C35_1 C 0.8867(4) 0.0489(4) 0.1208(4) 0.0200(13) Uani 1 1 d U . .
H35_1 H 0.8798 0.0961 0.0873 0.024 Uiso 1 1 calc R . .
C36_1 C 0.9611(5) -0.0021(4) 0.1334(4) 0.0213(12) Uani 1 1 d U . .
C37_1 C 0.9694(4) -0.0701(4) 0.1869(4) 0.0220(13) Uani 1 1 d U . .
H37_1 H 1.0199 -0.1062 0.2000 0.026 Uiso 1 1 calc R . .
C38_1 C 0.9007(4) -0.0816(4) 0.2190(4) 0.0228(13) Uani 1 1 d U . .
H38_1 H 0.9061 -0.1278 0.2536 0.027 Uiso 1 1 calc R . .
C39_1 C 0.9997(5) 0.0533(4) 0.0200(4) 0.0313(17) Uani 1 1 d U . .
H39A_1 H 1.0536 0.0660 0.0059 0.047 Uiso 1 1 calc R . .
H39B_1 H 0.9679 0.1042 0.0231 0.047 Uiso 1 1 calc R . .
H39C_1 H 0.9590 0.0175 -0.0221 0.047 Uiso 1 1 calc R . .
C40_1 C 1.0998(4) -0.0487(4) 0.1130(4) 0.0277(17) Uani 1 1 d U . .
H40A_1 H 1.1435 -0.0294 0.0883 0.041 Uiso 1 1 calc R . .
H40B_1 H 1.0737 -0.1010 0.0882 0.041 Uiso 1 1 calc R . .
H40C_1 H 1.1308 -0.0563 0.1719 0.041 Uiso 1 1 calc R . .
S1_2 S 0.39154(11) 0.52538(10) 0.76176(10) 0.0210(5) Uani 1 1 d U . .
F1_2 F 0.2572(3) 0.3498(3) 0.4186(2) 0.0666(14) Uani 1 1 d U . .
F2_2 F 0.2426(4) 0.2206(3) 0.4041(2) 0.0680(14) Uani 1 1 d U . .
F3_2 F 0.1264(3) 0.2946(3) 0.3752(2) 0.0605(13) Uani 1 1 d U . .
F4A_2 F 0.1317(11) 0.1263(8) 0.7104(7) 0.081(3) Uani 0.561(8) 1 d PDU A 1
F5A_2 F 0.0444(8) 0.1168(8) 0.5821(8) 0.080(3) Uani 0.561(8) 1 d PDU A 1
F6A_2 F 0.1741(7) 0.0615(5) 0.6266(6) 0.089(3) Uani 0.561(8) 1 d PDU A 1
F4B_2 F 0.0525(9) 0.1686(8) 0.6684(8) 0.083(3) Uani 0.439(8) 1 d PDU A 2
F5B_2 F 0.0723(12) 0.0836(8) 0.5844(10) 0.071(3) Uani 0.439(8) 1 d PDU A 2
F6B_2 F 0.1583(14) 0.0988(10) 0.7037(10) 0.084(3) Uani 0.439(8) 1 d PDU A 2
N1_2 N 0.2880(3) 0.3944(3) 0.7097(3) 0.0167(11) Uani 1 1 d U . .
H1_2 H 0.2577 0.4110 0.7408 0.020 Uiso 1 1 calc R . .
N2_2 N 0.4324(3) 0.3915(3) 0.6990(3) 0.0167(11) Uani 1 1 d U . .
H2B_2 H 0.4719 0.4235 0.6882 0.020 Uiso 1 1 calc R . .
N3_2 N 0.7819(3) 0.4077(3) 0.6362(3) 0.0180(11) Uani 1 1 d U . .
H3_2 H 0.7651 0.4072 0.6794 0.022 Uiso 1 1 calc R . .
N4_2 N 0.8518(3) 0.5309(3) 0.6839(3) 0.0197(11) Uani 1 1 d U . .
N5_2 N 1.0449(4) 0.4925(4) 0.5694(3) 0.0272(12) Uani 1 1 d U . .
C1_2 C 0.5212(5) 0.1460(4) 0.5676(4) 0.0185(11) Uani 1 1 d U . .
C2_2 C 0.4741(5) 0.0622(4) 0.5618(4) 0.0241(13) Uani 1 1 d U . .
H2A_2 H 0.5118 0.0180 0.5496 0.029 Uiso 1 1 calc R . .
C3_2 C 0.4716(5) 0.0519(4) 0.6497(4) 0.0255(13) Uani 1 1 d U . .
H3A_2 H 0.4186 0.0188 0.6495 0.031 Uiso 1 1 calc R . .
H3B_2 H 0.5280 0.0258 0.6865 0.031 Uiso 1 1 calc R . .
C4_2 C 0.4637(5) 0.1405(4) 0.6752(4) 0.0211(11) Uani 1 1 d U . .
C5_2 C 0.4908(4) 0.1939(4) 0.6250(4) 0.0192(11) Uani 1 1 d U . .
C6_2 C 0.3780(5) 0.0614(4) 0.4985(4) 0.0310(18) Uani 1 1 d U . .
H6A_2 H 0.3508 0.0072 0.4976 0.047 Uiso 1 1 calc R . .
H6B_2 H 0.3806 0.0737 0.4443 0.047 Uiso 1 1 calc R . .
H6C_2 H 0.3409 0.1029 0.5129 0.047 Uiso 1 1 calc R . .
C7_2 C 0.4734(4) 0.2798(4) 0.6278(4) 0.0168(12) Uani 1 1 d U . .
C8_2 C 0.4441(4) 0.3050(4) 0.6906(4) 0.0175(11) Uani 1 1 d U . .
C9_2 C 0.4283(4) 0.2525(4) 0.7455(4) 0.0204(13) Uani 1 1 d U . .
H9_2 H 0.4127 0.2742 0.7895 0.024 Uiso 1 1 calc R . .
C10_2 C 0.4349(5) 0.1658(4) 0.7380(4) 0.0219(12) Uani 1 1 d U . .
C11_2 C 0.4802(4) 0.3376(4) 0.5629(4) 0.0207(16) Uani 1 1 d U . .
H11A_2 H 0.4357 0.3818 0.5551 0.031 Uiso 1 1 calc R . .
H11B_2 H 0.4678 0.3077 0.5115 0.031 Uiso 1 1 calc R . .
H11C_2 H 0.5416 0.3609 0.5800 0.031 Uiso 1 1 calc R . .
C12_2 C 0.4089(5) 0.1077(4) 0.7926(4) 0.0265(17) Uani 1 1 d U . .
H12A_2 H 0.3987 0.1384 0.8369 0.040 Uiso 1 1 calc R . .
H12B_2 H 0.4580 0.0679 0.8157 0.040 Uiso 1 1 calc R . .
H12C_2 H 0.3531 0.0787 0.7608 0.040 Uiso 1 1 calc R . .
C13_2 C 0.3690(5) 0.4296(4) 0.7213(4) 0.0164(12) Uani 1 1 d U . .
C14_2 C 0.2470(4) 0.3318(4) 0.6504(4) 0.0205(12) Uani 1 1 d U . .
C15_2 C 0.2495(4) 0.3384(4) 0.5727(4) 0.0199(13) Uani 1 1 d U . .
H15_2 H 0.2783 0.3845 0.5588 0.024 Uiso 1 1 calc R . .
C16_2 C 0.2110(5) 0.2791(4) 0.5147(4) 0.0259(12) Uani 1 1 d U . .
C17_2 C 0.1669(5) 0.2115(4) 0.5350(4) 0.0322(14) Uani 1 1 d U . .
H17_2 H 0.1398 0.1702 0.4957 0.039 Uiso 1 1 calc R . .
C18_2 C 0.1639(5) 0.2066(5) 0.6119(4) 0.0415(14) Uani 1 1 d U A .
C19_2 C 0.2046(5) 0.2660(4) 0.6703(4) 0.0286(14) Uani 1 1 d U . .
H19_2 H 0.2029 0.2610 0.7240 0.034 Uiso 1 1 calc R . .
C20_2 C 0.2106(6) 0.2861(5) 0.4295(4) 0.0360(14) Uani 1 1 d U . .
C21_2 C 0.1200(7) 0.1351(5) 0.6336(5) 0.0655(18) Uani 1 1 d DU . .
C22_2 C 0.5786(4) 0.1618(4) 0.5288(4) 0.0186(11) Uani 1 1 d U . .
C23_2 C 0.5847(5) 0.1085(4) 0.4594(4) 0.0215(12) Uani 1 1 d U . .
H23_2 H 0.5279 0.0755 0.4353 0.026 Uiso 1 1 calc R . .
C24_2 C 0.5925(5) 0.1728(4) 0.3975(4) 0.0221(13) Uani 1 1 d U . .
H24A_2 H 0.6263 0.1508 0.3635 0.027 Uiso 1 1 calc R . .
H24B_2 H 0.5317 0.1913 0.3614 0.027 Uiso 1 1 calc R . .
C25_2 C 0.6436(4) 0.2408(4) 0.4510(4) 0.0193(12) Uani 1 1 d U . .
C26_2 C 0.6377(4) 0.2350(4) 0.5298(4) 0.0164(11) Uani 1 1 d U . .
C27_2 C 0.6677(4) 0.0523(4) 0.4873(4) 0.0289(17) Uani 1 1 d U . .
H27A_2 H 0.6678 0.0171 0.4418 0.043 Uiso 1 1 calc R . .
H27B_2 H 0.6655 0.0182 0.5328 0.043 Uiso 1 1 calc R . .
H27C_2 H 0.7232 0.0856 0.5052 0.043 Uiso 1 1 calc R . .
C28_2 C 0.6880(4) 0.2855(4) 0.5938(4) 0.0144(12) Uani 1 1 d U . .
C29_2 C 0.7372(4) 0.3514(4) 0.5729(4) 0.0182(12) Uani 1 1 d U . .
C30_2 C 0.7371(4) 0.3606(4) 0.4934(4) 0.0201(13) Uani 1 1 d U . .
H30_2 H 0.7686 0.4056 0.4811 0.024 Uiso 1 1 calc R . .
C31_2 C 0.6920(4) 0.3053(4) 0.4312(4) 0.0215(13) Uani 1 1 d U . .
C32_2 C 0.6978(4) 0.2698(4) 0.6800(3) 0.0196(15) Uani 1 1 d U . .
H32A_2 H 0.7612 0.2785 0.7150 0.029 Uiso 1 1 calc R . .
H32B_2 H 0.6802 0.2131 0.6857 0.029 Uiso 1 1 calc R . .
H32C_2 H 0.6584 0.3075 0.6963 0.029 Uiso 1 1 calc R . .
C33_2 C 0.6950(5) 0.3161(5) 0.3460(4) 0.0347(18) Uani 1 1 d U . .
H33A_2 H 0.7374 0.3603 0.3462 0.052 Uiso 1 1 calc R . .
H33B_2 H 0.6342 0.3299 0.3081 0.052 Uiso 1 1 calc R . .
H33C_2 H 0.7155 0.2649 0.3284 0.052 Uiso 1 1 calc R . .
C34_2 C 0.8490(4) 0.4634(4) 0.6371(4) 0.0168(12) Uani 1 1 d U . .
C35_2 C 0.9115(4) 0.4480(4) 0.5987(4) 0.0198(12) Uani 1 1 d U . .
H35_2 H 0.9077 0.3991 0.5681 0.024 Uiso 1 1 calc R . .
C36_2 C 0.9815(4) 0.5064(4) 0.6058(4) 0.0219(12) Uani 1 1 d U . .
C37_2 C 0.9816(5) 0.5766(4) 0.6526(4) 0.0225(13) Uani 1 1 d U . .
H37_2 H 1.0253 0.6187 0.6584 0.027 Uiso 1 1 calc R . .
C38_2 C 0.9189(4) 0.5835(4) 0.6892(4) 0.0209(13) Uani 1 1 d U . .
H38_2 H 0.9230 0.6307 0.7222 0.025 Uiso 1 1 calc R . .
C39_2 C 1.1189(5) 0.5506(5) 0.5815(4) 0.0379(19) Uani 1 1 d U . .
H39A_2 H 1.1606 0.5296 0.5553 0.057 Uiso 1 1 calc R . .
H39B_2 H 1.1517 0.5578 0.6401 0.057 Uiso 1 1 calc R . .
H39C_2 H 1.0941 0.6034 0.5570 0.057 Uiso 1 1 calc R . .
C40_2 C 1.0302(5) 0.4257(5) 0.5108(4) 0.0365(18) Uani 1 1 d U . .
H40A_2 H 1.0723 0.4313 0.4807 0.055 Uiso 1 1 calc R . .
H40B_2 H 0.9675 0.4276 0.4724 0.055 Uiso 1 1 calc R . .
H40C_2 H 1.0408 0.3732 0.5400 0.055 Uiso 1 1 calc R . .
O1_3 O 0.1852(4) 0.6619(4) 0.0685(4) 0.0618(14) Uani 1 1 d U . .
C1_3 C 0.2397(5) 0.7327(5) 0.0798(5) 0.0481(17) Uani 1 1 d U . .
H1A_3 H 0.2189 0.7747 0.1103 0.058 Uiso 1 1 calc R . .
H1B_3 H 0.2356 0.7560 0.0262 0.058 Uiso 1 1 calc R . .
C2_3 C 0.3367(5) 0.7079(5) 0.1274(5) 0.0404(16) Uani 1 1 d U . .
H2A_3 H 0.3754 0.7123 0.0933 0.049 Uiso 1 1 calc R . .
H2B_3 H 0.3628 0.7424 0.1768 0.049 Uiso 1 1 calc R . .
C3_3 C 0.3278(5) 0.6207(5) 0.1500(5) 0.0475(17) Uani 1 1 d U . .
H3A_3 H 0.3792 0.5874 0.1465 0.057 Uiso 1 1 calc R . .
H3B_3 H 0.3266 0.6170 0.2062 0.057 Uiso 1 1 calc R . .
C4_3 C 0.2438(6) 0.5931(5) 0.0919(6) 0.0651(19) Uani 1 1 d U . .
H4A_3 H 0.2541 0.5694 0.0435 0.078 Uiso 1 1 calc R . .
H4B_3 H 0.2165 0.5504 0.1165 0.078 Uiso 1 1 calc R . .
O1_4 O 0.0768(6) 0.5302(5) 0.1923(5) 0.123(2) Uani 1 1 d U . .
C1_4 C 0.0938(9) 0.6173(8) 0.2189(7) 0.124(3) Uani 1 1 d U . .
H1A_4 H 0.0361 0.6479 0.2070 0.149 Uiso 1 1 calc R . .
H1B_4 H 0.1321 0.6452 0.1922 0.149 Uiso 1 1 calc R . .
C2_4 C 0.1433(9) 0.6090(8) 0.3104(7) 0.122(3) Uani 1 1 d U . .
H2A_4 H 0.2098 0.6092 0.3225 0.146 Uiso 1 1 calc R . .
H2B_4 H 0.1278 0.6556 0.3394 0.146 Uiso 1 1 calc R . .
C3_4 C 0.1153(9) 0.5301(7) 0.3386(7) 0.119(3) Uani 1 1 d U . .
H3A_4 H 0.0825 0.5400 0.3771 0.143 Uiso 1 1 calc R . .
H3B_4 H 0.1685 0.4945 0.3653 0.143 Uiso 1 1 calc R . .
C4_4 C 0.0505(9) 0.4912(8) 0.2559(7) 0.119(3) Uani 1 1 d U . .
H4A_4 H 0.0592 0.4311 0.2558 0.143 Uiso 1 1 calc R . .
H4B_4 H -0.0140 0.5027 0.2479 0.143 Uiso 1 1 calc R . .


_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
S1_1 C13_1 1.693(7) . ?
F1_1 C20_1 1.349(8) . ?
F2_1 C20_1 1.333(8) . ?
F3_1 C20_1 1.350(8) . ?
F4_1 C21_1 1.328(8) . ?
F5_1 C21_1 1.323(8) . ?
F6_1 C21_1 1.321(8) . ?
N1_1 C13_1 1.351(8) . ?
N1_1 C14_1 1.423(8) . ?
N2_1 C13_1 1.333(7) . ?
N2_1 C9_1 1.454(8) . ?
N3_1 C34_1 1.372(8) . ?
N3_1 C29_1 1.427(8) . ?
N4_1 C38_1 1.342(8) . ?
N4_1 C34_1 1.351(8) . ?
N5_1 C36_1 1.386(8) . ?
N5_1 C40_1 1.456(8) . ?
N5_1 C39_1 1.464(8) . ?
C1_1 C22_1 1.339(8) . ?
C1_1 C5_1 1.485(9) . ?
C1_1 C2_1 1.547(9) . ?
C2_1 C6_1 1.527(9) . ?
C2_1 C3_1 1.548(9) . ?
C3_1 C4_1 1.515(9) . ?
C4_1 C7_1 1.393(9) . ?
C4_1 C5_1 1.428(9) . ?
C5_1 C10_1 1.392(8) . ?
C7_1 C8_1 1.382(9) . ?
C7_1 C11_1 1.511(9) . ?
C8_1 C9_1 1.391(9) . ?
C9_1 C10_1 1.403(8) . ?
C10_1 C12_1 1.479(8) . ?
C14_1 C15_1 1.379(8) . ?
C14_1 C19_1 1.384(9) . ?
C15_1 C16_1 1.380(9) . ?
C16_1 C17_1 1.382(9) . ?
C16_1 C20_1 1.503(10) . ?
C17_1 C18_1 1.397(9) . ?
C18_1 C19_1 1.362(9) . ?
C18_1 C21_1 1.499(10) . ?
C22_1 C26_1 1.479(9) . ?
C22_1 C23_1 1.534(9) . ?
C23_1 C27_1 1.516(9) . ?
C23_1 C24_1 1.542(9) . ?
C24_1 C25_1 1.530(9) . ?
C25_1 C31_1 1.383(9) . ?
C25_1 C26_1 1.413(9) . ?
C26_1 C28_1 1.413(9) . ?
C28_1 C29_1 1.399(9) . ?
C28_1 C32_1 1.510(9) . ?
C29_1 C30_1 1.428(9) . ?
C30_1 C31_1 1.392(9) . ?
C31_1 C33_1 1.521(9) . ?
C34_1 C35_1 1.397(8) . ?
C35_1 C36_1 1.387(9) . ?
C36_1 C37_1 1.425(9) . ?
C37_1 C38_1 1.389(8) . ?
S1_2 C13_2 1.699(7) . ?
F1_2 C20_2 1.321(8) . ?
F2_2 C20_2 1.320(8) . ?
F3_2 C20_2 1.339(8) . ?
F4A_2 C21_2 1.294(13) . ?
F5A_2 C21_2 1.251(12) . ?
F6A_2 C21_2 1.499(12) . ?
F4B_2 C21_2 1.495(13) . ?
F5B_2 C21_2 1.248(14) . ?
F6B_2 C21_2 1.301(15) . ?
N1_2 C13_2 1.344(8) . ?
N1_2 C14_2 1.437(8) . ?
N2_2 C13_2 1.339(7) . ?
N2_2 C8_2 1.437(8) . ?
N3_2 C34_2 1.387(8) . ?
N3_2 C29_2 1.421(8) . ?
N4_2 C38_2 1.336(8) . ?
N4_2 C34_2 1.362(8) . ?
N5_2 C36_2 1.371(8) . ?
N5_2 C39_2 1.456(8) . ?
N5_2 C40_2 1.457(9) . ?
C1_2 C22_2 1.325(8) . ?
C1_2 C5_2 1.473(9) . ?
C1_2 C2_2 1.540(9) . ?
C2_2 C6_2 1.529(9) . ?
C2_2 C3_2 1.557(9) . ?
C3_2 C4_2 1.531(9) . ?
C4_2 C10_2 1.384(9) . ?
C4_2 C5_2 1.402(9) . ?
C5_2 C7_2 1.432(9) . ?
C7_2 C8_2 1.389(8) . ?
C7_2 C11_2 1.505(8) . ?
C8_2 C9_2 1.368(8) . ?
C9_2 C10_2 1.427(9) . ?
C10_2 C12_2 1.497(9) . ?
C14_2 C19_2 1.368(9) . ?
C14_2 C15_2 1.373(8) . ?
C15_2 C16_2 1.379(9) . ?
C16_2 C17_2 1.411(9) . ?
C16_2 C20_2 1.487(9) . ?
C17_2 C18_2 1.360(9) . ?
C18_2 C19_2 1.390(9) . ?
C18_2 C21_2 1.469(10) . ?
C22_2 C26_2 1.508(9) . ?
C22_2 C23_2 1.520(9) . ?
C23_2 C27_2 1.527(9) . ?
C23_2 C24_2 1.540(9) . ?
C24_2 C25_2 1.491(9) . ?
C25_2 C31_2 1.408(9) . ?
C25_2 C26_2 1.412(8) . ?
C26_2 C28_2 1.390(8) . ?
C28_2 C29_2 1.442(9) . ?
C28_2 C32_2 1.479(8) . ?
C29_2 C30_2 1.393(8) . ?
C30_2 C31_2 1.400(8) . ?
C31_2 C33_2 1.514(8) . ?
C34_2 C35_2 1.388(8) . ?
C35_2 C36_2 1.425(9) . ?
C36_2 C37_2 1.406(9) . ?
C37_2 C38_2 1.349(9) . ?
O1_3 C1_3 1.409(9) . ?
O1_3 C4_3 1.417(9) . ?
C1_3 C2_3 1.514(10) . ?
C2_3 C3_3 1.495(10) . ?
C3_3 C4_3 1.428(11) . ?
O1_4 C4_4 1.457(13) . ?
O1_4 C1_4 1.491(13) . ?
C1_4 C2_4 1.519(15) . ?
C2_4 C3_4 1.496(14) . ?
C3_4 C4_4 1.581(15) . ?

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
C13_1 N1_1 C14_1 125.4(6) . . ?
C13_1 N2_1 C9_1 129.9(5) . . ?
C34_1 N3_1 C29_1 130.0(6) . . ?
C38_1 N4_1 C34_1 115.5(5) . . ?
C36_1 N5_1 C40_1 118.6(5) . . ?
C36_1 N5_1 C39_1 117.3(5) . . ?
C40_1 N5_1 C39_1 115.5(5) . . ?
C22_1 C1_1 C5_1 131.8(6) . . ?
C22_1 C1_1 C2_1 124.7(6) . . ?
C5_1 C1_1 C2_1 103.5(5) . . ?
C6_1 C2_1 C1_1 110.9(5) . . ?
C6_1 C2_1 C3_1 109.6(5) . . ?
C1_1 C2_1 C3_1 101.9(5) . . ?
C4_1 C3_1 C2_1 103.2(5) . . ?
C7_1 C4_1 C5_1 120.7(6) . . ?
C7_1 C4_1 C3_1 130.1(6) . . ?
C5_1 C4_1 C3_1 109.0(5) . . ?
C10_1 C5_1 C4_1 121.1(6) . . ?
C10_1 C5_1 C1_1 129.5(6) . . ?
C4_1 C5_1 C1_1 108.7(5) . . ?
C8_1 C7_1 C4_1 117.8(6) . . ?
C8_1 C7_1 C11_1 121.7(6) . . ?
C4_1 C7_1 C11_1 120.3(6) . . ?
C7_1 C8_1 C9_1 120.6(6) . . ?
C8_1 C9_1 C10_1 123.5(6) . . ?
C8_1 C9_1 N2_1 118.9(6) . . ?
C10_1 C9_1 N2_1 117.6(5) . . ?
C5_1 C10_1 C9_1 115.5(6) . . ?
C5_1 C10_1 C12_1 122.4(6) . . ?
C9_1 C10_1 C12_1 121.9(5) . . ?
N2_1 C13_1 N1_1 121.2(6) . . ?
N2_1 C13_1 S1_1 119.7(5) . . ?
N1_1 C13_1 S1_1 119.1(5) . . ?
C15_1 C14_1 C19_1 118.8(6) . . ?
C15_1 C14_1 N1_1 119.6(6) . . ?
C19_1 C14_1 N1_1 121.5(6) . . ?
C14_1 C15_1 C16_1 119.8(6) . . ?
C15_1 C16_1 C17_1 121.8(6) . . ?
C15_1 C16_1 C20_1 117.9(7) . . ?
C17_1 C16_1 C20_1 120.3(6) . . ?
C16_1 C17_1 C18_1 117.6(6) . . ?
C19_1 C18_1 C17_1 120.7(6) . . ?
C19_1 C18_1 C21_1 119.9(7) . . ?
C17_1 C18_1 C21_1 119.4(6) . . ?
C18_1 C19_1 C14_1 121.3(6) . . ?
F2_1 C20_1 F1_1 106.6(6) . . ?
F2_1 C20_1 F3_1 107.0(6) . . ?
F1_1 C20_1 F3_1 104.9(6) . . ?
F2_1 C20_1 C16_1 114.0(7) . . ?
F1_1 C20_1 C16_1 111.4(6) . . ?
F3_1 C20_1 C16_1 112.4(6) . . ?
F6_1 C21_1 F5_1 106.5(6) . . ?
F6_1 C21_1 F4_1 106.7(6) . . ?
F5_1 C21_1 F4_1 105.1(6) . . ?
F6_1 C21_1 C18_1 112.0(6) . . ?
F5_1 C21_1 C18_1 113.3(6) . . ?
F4_1 C21_1 C18_1 112.7(6) . . ?
C1_1 C22_1 C26_1 132.0(6) . . ?
C1_1 C22_1 C23_1 122.6(6) . . ?
C26_1 C22_1 C23_1 105.2(5) . . ?
C27_1 C23_1 C22_1 113.3(6) . . ?
C27_1 C23_1 C24_1 111.9(5) . . ?
C22_1 C23_1 C24_1 102.3(5) . . ?
C25_1 C24_1 C23_1 102.7(5) . . ?
C31_1 C25_1 C26_1 122.1(6) . . ?
C31_1 C25_1 C24_1 128.6(6) . . ?
C26_1 C25_1 C24_1 109.3(6) . . ?
C25_1 C26_1 C28_1 119.7(6) . . ?
C25_1 C26_1 C22_1 108.8(6) . . ?
C28_1 C26_1 C22_1 131.4(6) . . ?
C29_1 C28_1 C26_1 117.9(6) . . ?
C29_1 C28_1 C32_1 119.3(6) . . ?
C26_1 C28_1 C32_1 122.6(6) . . ?
C28_1 C29_1 N3_1 118.9(6) . . ?
C28_1 C29_1 C30_1 121.2(6) . . ?
N3_1 C29_1 C30_1 119.7(6) . . ?
C31_1 C30_1 C29_1 120.0(6) . . ?
C25_1 C31_1 C30_1 118.7(6) . . ?
C25_1 C31_1 C33_1 120.7(6) . . ?
C30_1 C31_1 C33_1 120.6(6) . . ?
N4_1 C34_1 N3_1 114.2(6) . . ?
N4_1 C34_1 C35_1 123.1(6) . . ?
N3_1 C34_1 C35_1 122.6(6) . . ?
C36_1 C35_1 C34_1 120.8(6) . . ?
N5_1 C36_1 C35_1 123.5(6) . . ?
N5_1 C36_1 C37_1 119.7(6) . . ?
C35_1 C36_1 C37_1 116.8(6) . . ?
C38_1 C37_1 C36_1 117.5(6) . . ?
N4_1 C38_1 C37_1 126.2(6) . . ?
C13_2 N1_2 C14_2 125.2(5) . . ?
C13_2 N2_2 C8_2 128.3(5) . . ?
C34_2 N3_2 C29_2 126.9(5) . . ?
C38_2 N4_2 C34_2 114.9(5) . . ?
C36_2 N5_2 C39_2 119.7(6) . . ?
C36_2 N5_2 C40_2 118.9(6) . . ?
C39_2 N5_2 C40_2 120.9(5) . . ?
C22_2 C1_2 C5_2 132.9(6) . . ?
C22_2 C1_2 C2_2 122.3(6) . . ?
C5_2 C1_2 C2_2 104.8(5) . . ?
C6_2 C2_2 C1_2 112.7(5) . . ?
C6_2 C2_2 C3_2 110.8(5) . . ?
C1_2 C2_2 C3_2 101.9(5) . . ?
C4_2 C3_2 C2_2 102.5(5) . . ?
C10_2 C4_2 C5_2 124.2(6) . . ?
C10_2 C4_2 C3_2 126.4(6) . . ?
C5_2 C4_2 C3_2 109.4(5) . . ?
C4_2 C5_2 C7_2 118.9(6) . . ?
C4_2 C5_2 C1_2 109.6(6) . . ?
C7_2 C5_2 C1_2 130.8(6) . . ?
C8_2 C7_2 C5_2 115.9(6) . . ?
C8_2 C7_2 C11_2 122.5(6) . . ?
C5_2 C7_2 C11_2 121.5(5) . . ?
C9_2 C8_2 C7_2 123.7(6) . . ?
C9_2 C8_2 N2_2 118.9(5) . . ?
C7_2 C8_2 N2_2 117.4(5) . . ?
C8_2 C9_2 C10_2 121.3(6) . . ?
C4_2 C10_2 C9_2 115.0(6) . . ?
C4_2 C10_2 C12_2 123.3(6) . . ?
C9_2 C10_2 C12_2 121.7(6) . . ?
N2_2 C13_2 N1_2 121.0(6) . . ?
N2_2 C13_2 S1_2 118.6(5) . . ?
N1_2 C13_2 S1_2 120.3(5) . . ?
C19_2 C14_2 C15_2 119.7(6) . . ?
C19_2 C14_2 N1_2 120.7(6) . . ?
C15_2 C14_2 N1_2 119.6(6) . . ?
C14_2 C15_2 C16_2 120.9(6) . . ?
C15_2 C16_2 C17_2 119.5(6) . . ?
C15_2 C16_2 C20_2 121.9(6) . . ?
C17_2 C16_2 C20_2 118.5(6) . . ?
C18_2 C17_2 C16_2 118.7(6) . . ?
C17_2 C18_2 C19_2 121.1(7) . . ?
C17_2 C18_2 C21_2 118.7(7) . . ?
C19_2 C18_2 C21_2 120.1(7) . . ?
C14_2 C19_2 C18_2 120.0(6) . . ?
F2_2 C20_2 F1_2 107.1(6) . . ?
F2_2 C20_2 F3_2 104.0(6) . . ?
F1_2 C20_2 F3_2 106.0(6) . . ?
F2_2 C20_2 C16_2 113.8(6) . . ?
F1_2 C20_2 C16_2 113.2(6) . . ?
F3_2 C20_2 C16_2 112.1(6) . . ?
F5B_2 C21_2 F5A_2 32.0(10) . . ?
F5B_2 C21_2 F4A_2 118.2(13) . . ?
F5A_2 C21_2 F4A_2 118.3(12) . . ?
F5B_2 C21_2 F6B_2 108.1(13) . . ?
F5A_2 C21_2 F6B_2 125.4(13) . . ?
F4A_2 C21_2 F6B_2 29.0(11) . . ?
F5B_2 C21_2 C18_2 125.5(11) . . ?
F5A_2 C21_2 C18_2 114.6(9) . . ?
F4A_2 C21_2 C18_2 116.3(9) . . ?
F6B_2 C21_2 C18_2 119.8(11) . . ?
F5B_2 C21_2 F4B_2 100.6(12) . . ?
F5A_2 C21_2 F4B_2 75.5(10) . . ?
F4A_2 C21_2 F4B_2 59.1(8) . . ?
F6B_2 C21_2 F4B_2 86.9(12) . . ?
C18_2 C21_2 F4B_2 106.0(8) . . ?
F5B_2 C21_2 F6A_2 68.0(9) . . ?
F5A_2 C21_2 F6A_2 99.9(10) . . ?
F4A_2 C21_2 F6A_2 96.6(10) . . ?
F6B_2 C21_2 F6A_2 67.9(10) . . ?
C18_2 C21_2 F6A_2 106.6(8) . . ?
F4B_2 C21_2 F6A_2 145.8(9) . . ?
C1_2 C22_2 C26_2 132.2(6) . . ?
C1_2 C22_2 C23_2 122.5(6) . . ?
C26_2 C22_2 C23_2 104.7(5) . . ?
C22_2 C23_2 C27_2 111.8(5) . . ?
C22_2 C23_2 C24_2 102.1(5) . . ?
C27_2 C23_2 C24_2 111.5(5) . . ?
C25_2 C24_2 C23_2 103.0(5) . . ?
C31_2 C25_2 C26_2 120.8(6) . . ?
C31_2 C25_2 C24_2 128.4(5) . . ?
C26_2 C25_2 C24_2 110.9(5) . . ?
C28_2 C26_2 C25_2 122.0(6) . . ?
C28_2 C26_2 C22_2 130.9(6) . . ?
C25_2 C26_2 C22_2 106.8(5) . . ?
C26_2 C28_2 C29_2 116.3(5) . . ?
C26_2 C28_2 C32_2 122.9(6) . . ?
C29_2 C28_2 C32_2 120.6(5) . . ?
C30_2 C29_2 N3_2 122.3(6) . . ?
C30_2 C29_2 C28_2 121.0(6) . . ?
N3_2 C29_2 C28_2 116.6(5) . . ?
C29_2 C30_2 C31_2 121.8(6) . . ?
C30_2 C31_2 C25_2 117.5(5) . . ?
C30_2 C31_2 C33_2 120.5(6) . . ?
C25_2 C31_2 C33_2 122.0(6) . . ?
N4_2 C34_2 N3_2 113.8(5) . . ?
N4_2 C34_2 C35_2 123.6(6) . . ?
N3_2 C34_2 C35_2 122.4(6) . . ?
C34_2 C35_2 C36_2 119.2(6) . . ?
N5_2 C36_2 C37_2 123.2(6) . . ?
N5_2 C36_2 C35_2 120.7(6) . . ?
C37_2 C36_2 C35_2 116.1(6) . . ?
C38_2 C37_2 C36_2 119.2(6) . . ?
N4_2 C38_2 C37_2 126.8(6) . . ?
C1_3 O1_3 C4_3 107.9(6) . . ?
O1_3 C1_3 C2_3 107.6(6) . . ?
C3_3 C2_3 C1_3 103.4(7) . . ?
C4_3 C3_3 C2_3 105.1(7) . . ?
O1_3 C4_3 C3_3 107.5(7) . . ?
C4_4 O1_4 C1_4 104.2(9) . . ?
O1_4 C1_4 C2_4 102.3(10) . . ?
C3_4 C2_4 C1_4 108.7(10) . . ?
C2_4 C3_4 C4_4 102.4(10) . . ?
O1_4 C4_4 C3_4 104.9(9) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        50.42
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.060

_database_code_depnum_ccdc_archive 'CCDC 966782'
