# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_journal_page_first              ?

_publ_contact_author_name        'Harry W. Gibson'
_publ_contact_author_address     
;
Department of Chemistry
Virginia Polytechnic Institute and State University
Blacksburg, VA, USA, 24061
;
_publ_contact_author_email       hwgibson@vt.edu
_publ_contact_author_fax         540-231-8517
_publ_contact_author_phone       540-231-5902

_publ_section_title              
;
Bis(m-phenylene)-32-crown-10-based cryptand/diquat inclusion [2]complexes
;

loop_
_publ_author_name
_publ_author_address
'Feihe Huang'
;
Department of Chemistry
Virginia Polytechnic Institute and State University
Blacksburg, VA, USA, 24061
;
'Carla Slebodnick'
;
Department of Chemistry
Virginia Polytechnic Institute and State University
Blacksburg, VA, USA, 24061
;
'Karen A. Switek'
;
Department of Chemistry
Virginia Polytechnic Institute and State University
Blacksburg, VA, USA, 24061
;
'Harry W. Gibson'
;
Department of Chemistry
Virginia Polytechnic Institute and State University
Blacksburg, VA, USA, 24061
;

data_cs713
_database_code_depnum_ccdc_archive 'CCDC 294375'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H54 O15, C12 H12 N2, 2(C3 H6 O), 2(P F6), H2 O'
_chemical_formula_sum            'C54 H80 F12 N2 O18 P2'
_chemical_formula_weight         1335.14

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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'

_cell_length_a                   24.869(2)
_cell_length_b                   22.922(2)
_cell_length_c                   10.8407(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6179.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3449
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      20.97

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_detector                 CCD
_diffrn_detector_type            'Oxford Diffraction Sapphire 3 CCD'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <2%
_diffrn_reflns_number            38121
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.92
_diffrn_reflns_theta_max         27.57
_reflns_number_total             11848
_reflns_number_gt                9400
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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   -0.05(9)
_refine_ls_number_reflns         11848
_refine_ls_number_parameters     805
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_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
P1 P 0.51104(3) 0.55652(4) 0.84699(8) 0.02201(18) Uani 1 1 d . . .
F1 F 0.44778(7) 0.55470(8) 0.87038(17) 0.0302(5) Uani 1 1 d . . .
F2 F 0.50576(8) 0.50428(9) 0.74971(18) 0.0371(5) Uani 1 1 d . . .
F3 F 0.50228(8) 0.60284(9) 0.73777(18) 0.0369(5) Uani 1 1 d . . .
F4 F 0.51669(7) 0.60889(8) 0.94410(17) 0.0302(5) Uani 1 1 d . . .
F5 F 0.57463(7) 0.55862(9) 0.82404(18) 0.0346(5) Uani 1 1 d . . .
F6 F 0.51963(7) 0.51014(8) 0.95558(17) 0.0310(5) Uani 1 1 d . . .
P2 P 0.60705(4) 0.06649(4) 0.53210(9) 0.0330(2) Uani 1 1 d . . .
F7 F 0.61648(11) 0.00648(10) 0.4622(2) 0.0651(7) Uani 1 1 d . . .
F8 F 0.60354(11) 0.03298(11) 0.6602(2) 0.0647(7) Uani 1 1 d . . .
F9 F 0.54384(9) 0.06097(11) 0.5150(3) 0.0672(8) Uani 1 1 d . . .
F10 F 0.59836(8) 0.12698(9) 0.6036(2) 0.0504(6) Uani 1 1 d . . .
F11 F 0.61161(9) 0.10114(10) 0.4059(2) 0.0531(6) Uani 1 1 d . . .
F12 F 0.67055(8) 0.07368(10) 0.5511(2) 0.0526(6) Uani 1 1 d . . .
O1 O 0.91582(8) 0.27192(9) 0.6918(2) 0.0234(5) Uani 1 1 d . . .
O2 O 0.98972(8) 0.32752(9) 0.8556(2) 0.0255(5) Uani 1 1 d . . .
O3 O 1.01255(8) 0.35993(9) 1.1024(2) 0.0258(5) Uani 1 1 d . . .
O4 O 0.95613(8) 0.29341(9) 1.2761(2) 0.0241(5) Uani 1 1 d . . .
O5 O 0.85722(8) 0.23759(8) 1.2899(2) 0.0232(5) Uani 1 1 d . . .
O6 O 0.74112(8) 0.25122(8) 0.5441(2) 0.0228(5) Uani 1 1 d . . .
O7 O 0.63521(8) 0.28762(9) 0.57368(19) 0.0214(5) Uani 1 1 d . . .
O8 O 0.57168(8) 0.33401(9) 0.76187(19) 0.0227(5) Uani 1 1 d . . .
O9 O 0.59966(8) 0.29321(9) 1.00370(19) 0.0239(5) Uani 1 1 d . . .
O10 O 0.68082(8) 0.24187(8) 1.14989(19) 0.0218(5) Uani 1 1 d . . .
O11 O 0.84243(8) 0.07935(9) 0.6141(2) 0.0241(5) Uani 1 1 d . . .
O12 O 0.84190(8) -0.03238(8) 0.7128(2) 0.0251(5) Uani 1 1 d . . .
O13 O 0.79759(9) -0.10023(9) 0.91221(19) 0.0258(5) Uani 1 1 d . . .
O14 O 0.78054(9) -0.05261(9) 1.1461(2) 0.0277(5) Uani 1 1 d . . .
O15 O 0.75832(8) 0.05666(9) 1.2323(2) 0.0233(5) Uani 1 1 d . . .
C1 C 0.87650(12) 0.23362(13) 0.6578(3) 0.0196(7) Uani 1 1 d . . .
C2 C 0.82863(12) 0.25825(13) 0.6207(3) 0.0206(7) Uani 1 1 d . . .
H2A H 0.8243 0.2994 0.6223 0.025 Uiso 1 1 calc R . .
C3 C 0.78667(11) 0.22284(13) 0.5809(3) 0.0181(6) Uani 1 1 d . . .
C4 C 0.79215(12) 0.16290(13) 0.5789(3) 0.0182(6) Uani 1 1 d . . .
H4A H 0.7635 0.1387 0.5517 0.022 Uiso 1 1 calc R . .
C5 C 0.84076(12) 0.13884(13) 0.6178(3) 0.0205(7) Uani 1 1 d . . .
C6 C 0.88323(12) 0.17327(13) 0.6574(3) 0.0191(7) Uani 1 1 d . . .
H6A H 0.9161 0.1561 0.6836 0.023 Uiso 1 1 calc R . .
C7 C 0.81377(12) 0.20465(13) 1.2568(3) 0.0183(6) Uani 1 1 d . . .
C8 C 0.76999(12) 0.23578(13) 1.2154(3) 0.0199(7) Uani 1 1 d . . .
H8A H 0.7720 0.2770 1.2080 0.024 Uiso 1 1 calc R . .
C9 C 0.72310(12) 0.20679(13) 1.1847(3) 0.0193(7) Uani 1 1 d . . .
C10 C 0.72020(12) 0.14614(13) 1.1890(3) 0.0196(7) Uani 1 1 d . . .
H10A H 0.6886 0.1261 1.1639 0.024 Uiso 1 1 calc R . .
C11 C 0.76521(12) 0.11578(13) 1.2313(3) 0.0196(7) Uani 1 1 d . . .
C12 C 0.81225(12) 0.14326(12) 1.2659(3) 0.0187(6) Uani 1 1 d . . .
H12A H 0.8424 0.1217 1.2947 0.022 Uiso 1 1 calc R . .
C13 C 0.96752(12) 0.24880(14) 0.7214(3) 0.0233(7) Uani 1 1 d . . .
H13A H 0.9810 0.2247 0.6522 0.028 Uiso 1 1 calc R . .
H13B H 0.9650 0.2238 0.7957 0.028 Uiso 1 1 calc R . .
C14 C 1.00543(13) 0.29876(14) 0.7449(3) 0.0263(7) Uani 1 1 d . . .
H14A H 1.0427 0.2840 0.7530 0.032 Uiso 1 1 calc R . .
H14B H 1.0043 0.3265 0.6750 0.032 Uiso 1 1 calc R . .
C15 C 1.02442(14) 0.37459(14) 0.8882(3) 0.0293(8) Uani 1 1 d . . .
H15A H 1.0240 0.4044 0.8222 0.035 Uiso 1 1 calc R . .
H15B H 1.0617 0.3601 0.8973 0.035 Uiso 1 1 calc R . .
C16 C 1.00618(13) 0.40077(13) 1.0054(3) 0.0276(8) Uani 1 1 d . . .
H16A H 1.0275 0.4363 1.0233 0.033 Uiso 1 1 calc R . .
H16B H 0.9679 0.4122 0.9985 0.033 Uiso 1 1 calc R . .
C17 C 0.99886(14) 0.38263(14) 1.2204(3) 0.0274(8) Uani 1 1 d . . .
H17A H 0.9634 0.4022 1.2162 0.033 Uiso 1 1 calc R . .
H17B H 1.0260 0.4118 1.2461 0.033 Uiso 1 1 calc R . .
C18 C 0.99684(12) 0.33407(14) 1.3127(3) 0.0252(7) Uani 1 1 d . . .
H18A H 1.0322 0.3143 1.3167 0.030 Uiso 1 1 calc R . .
H18B H 0.9885 0.3499 1.3955 0.030 Uiso 1 1 calc R . .
C19 C 0.94430(13) 0.25292(14) 1.3718(3) 0.0256(7) Uani 1 1 d . . .
H19A H 0.9286 0.2737 1.4433 0.031 Uiso 1 1 calc R . .
H19B H 0.9778 0.2335 1.3992 0.031 Uiso 1 1 calc R . .
C20 C 0.90531(11) 0.20816(13) 1.3255(3) 0.0219(7) Uani 1 1 d . . .
H20A H 0.9208 0.1872 1.2540 0.026 Uiso 1 1 calc R . .
H20B H 0.8974 0.1794 1.3911 0.026 Uiso 1 1 calc R . .
C21 C 0.69704(12) 0.21585(13) 0.5027(3) 0.0233(7) Uani 1 1 d . . .
H21A H 0.6854 0.1891 0.5693 0.028 Uiso 1 1 calc R . .
H21B H 0.7081 0.1922 0.4307 0.028 Uiso 1 1 calc R . .
C22 C 0.65178(12) 0.25585(14) 0.4677(3) 0.0237(7) Uani 1 1 d . . .
H22A H 0.6638 0.2832 0.4026 0.028 Uiso 1 1 calc R . .
H22B H 0.6213 0.2328 0.4350 0.028 Uiso 1 1 calc R . .
C23 C 0.59139(12) 0.32550(14) 0.5467(3) 0.0248(7) Uani 1 1 d . . .
H23A H 0.5583 0.3024 0.5333 0.030 Uiso 1 1 calc R . .
H23B H 0.5990 0.3478 0.4705 0.030 Uiso 1 1 calc R . .
C24 C 0.58355(13) 0.36649(14) 0.6526(3) 0.0249(7) Uani 1 1 d . . .
H24A H 0.6166 0.3898 0.6653 0.030 Uiso 1 1 calc R . .
H24B H 0.5536 0.3936 0.6343 0.030 Uiso 1 1 calc R . .
C25 C 0.57163(13) 0.36982(13) 0.8690(3) 0.0258(7) Uani 1 1 d . . .
H25A H 0.5449 0.4015 0.8593 0.031 Uiso 1 1 calc R . .
H25B H 0.6075 0.3878 0.8799 0.031 Uiso 1 1 calc R . .
C26 C 0.55813(12) 0.33421(13) 0.9795(3) 0.0236(7) Uani 1 1 d . . .
H26A H 0.5535 0.3601 1.0518 0.028 Uiso 1 1 calc R . .
H26B H 0.5238 0.3133 0.9654 0.028 Uiso 1 1 calc R . .
C27 C 0.58901(12) 0.26105(14) 1.1136(3) 0.0236(7) Uani 1 1 d . . .
H27A H 0.5528 0.2433 1.1087 0.028 Uiso 1 1 calc R . .
H27B H 0.5898 0.2876 1.1856 0.028 Uiso 1 1 calc R . .
C28 C 0.63036(11) 0.21427(13) 1.1293(3) 0.0220(7) Uani 1 1 d . . .
H28A H 0.6210 0.1891 1.2004 0.026 Uiso 1 1 calc R . .
H28B H 0.6320 0.1896 1.0544 0.026 Uiso 1 1 calc R . .
C29 C 0.89148(12) 0.05074(12) 0.6499(3) 0.0221(7) Uani 1 1 d . . .
H29A H 0.8997 0.0588 0.7376 0.027 Uiso 1 1 calc R . .
H29B H 0.9219 0.0646 0.5987 0.027 Uiso 1 1 calc R . .
C30 C 0.88241(13) -0.01319(13) 0.6302(3) 0.0259(7) Uani 1 1 d . . .
H30A H 0.8711 -0.0204 0.5440 0.031 Uiso 1 1 calc R . .
H30B H 0.9162 -0.0349 0.6454 0.031 Uiso 1 1 calc R . .
C31 C 0.83704(13) -0.09394(13) 0.7110(3) 0.0280(8) Uani 1 1 d . . .
H31A H 0.8698 -0.1119 0.7467 0.034 Uiso 1 1 calc R . .
H31B H 0.8333 -0.1077 0.6249 0.034 Uiso 1 1 calc R . .
C32 C 0.78929(14) -0.11150(15) 0.7837(3) 0.0301(8) Uani 1 1 d . . .
H32A H 0.7574 -0.0896 0.7546 0.036 Uiso 1 1 calc R . .
H32B H 0.7823 -0.1536 0.7712 0.036 Uiso 1 1 calc R . .
C33 C 0.75047(13) -0.11347(14) 0.9812(3) 0.0270(8) Uani 1 1 d . . .
H33A H 0.7377 -0.1531 0.9599 0.032 Uiso 1 1 calc R . .
H33B H 0.7217 -0.0853 0.9605 0.032 Uiso 1 1 calc R . .
C34 C 0.76299(13) -0.11028(13) 1.1171(3) 0.0270(7) Uani 1 1 d . . .
H34A H 0.7305 -0.1200 1.1657 0.032 Uiso 1 1 calc R . .
H34B H 0.7915 -0.1387 1.1381 0.032 Uiso 1 1 calc R . .
C35 C 0.78022(14) -0.04079(13) 1.2748(3) 0.0275(8) Uani 1 1 d . . .
H35A H 0.8050 -0.0676 1.3184 0.033 Uiso 1 1 calc R . .
H35B H 0.7436 -0.0461 1.3088 0.033 Uiso 1 1 calc R . .
C36 C 0.79822(13) 0.02140(13) 1.2910(3) 0.0257(7) Uani 1 1 d . . .
H36A H 0.8009 0.0313 1.3796 0.031 Uiso 1 1 calc R . .
H36B H 0.8338 0.0275 1.2520 0.031 Uiso 1 1 calc R . .
N1 N 0.81665(9) 0.06436(11) 0.9457(2) 0.0210(6) Uani 1 1 d . . .
N2 N 0.73259(10) 0.12978(10) 0.8422(2) 0.0202(6) Uani 1 1 d . . .
C37 C 0.68781(13) 0.15807(15) 0.8088(3) 0.0267(8) Uani 1 1 d . . .
H37A H 0.6590 0.1371 0.7722 0.032 Uiso 1 1 calc R . .
C38 C 0.68307(14) 0.21720(14) 0.8268(3) 0.0280(8) Uani 1 1 d . . .
H38A H 0.6513 0.2372 0.8030 0.034 Uiso 1 1 calc R . .
C39 C 0.72518(14) 0.24678(15) 0.8798(3) 0.0290(8) Uani 1 1 d . . .
H39A H 0.7227 0.2877 0.8928 0.035 Uiso 1 1 calc R . .
C40 C 0.77123(14) 0.21692(14) 0.9144(3) 0.0251(7) Uani 1 1 d . . .
H40A H 0.8005 0.2373 0.9505 0.030 Uiso 1 1 calc R . .
C41 C 0.77439(12) 0.15747(13) 0.8964(3) 0.0196(7) Uani 1 1 d . . .
C42 C 0.82160(11) 0.12312(12) 0.9368(3) 0.0173(6) Uani 1 1 d . . .
C43 C 0.86982(12) 0.14820(14) 0.9692(3) 0.0220(7) Uani 1 1 d . . .
H43A H 0.8745 0.1892 0.9621 0.026 Uiso 1 1 calc R . .
C44 C 0.91132(12) 0.11397(14) 1.0118(3) 0.0246(7) Uani 1 1 d . . .
H44A H 0.9442 0.1316 1.0363 0.030 Uiso 1 1 calc R . .
C45 C 0.90562(12) 0.05452(14) 1.0193(3) 0.0249(7) Uani 1 1 d . . .
H45A H 0.9344 0.0307 1.0473 0.030 Uiso 1 1 calc R . .
C46 C 0.85727(12) 0.03037(14) 0.9853(3) 0.0258(7) Uani 1 1 d . . .
H46A H 0.8525 -0.0107 0.9897 0.031 Uiso 1 1 calc R . .
C47 C 0.76421(12) 0.03663(13) 0.9203(3) 0.0235(7) Uani 1 1 d . . .
H47A H 0.7408 0.0397 0.9938 0.028 Uiso 1 1 calc R . .
H47B H 0.7694 -0.0052 0.9012 0.028 Uiso 1 1 calc R . .
C48 C 0.73830(12) 0.06670(13) 0.8129(3) 0.0232(7) Uani 1 1 d . . .
H48A H 0.7607 0.0617 0.7382 0.028 Uiso 1 1 calc R . .
H48B H 0.7025 0.0494 0.7967 0.028 Uiso 1 1 calc R . .
O16 O 0.77122(10) 0.35978(12) 1.0216(3) 0.0470(7) Uani 1 1 d . . .
C49 C 0.81970(14) 0.36867(14) 1.0177(3) 0.0310(8) Uani 1 1 d . . .
C50 C 0.85008(16) 0.36644(18) 0.9008(4) 0.0438(10) Uani 1 1 d . . .
H50A H 0.8266 0.3520 0.8348 0.066 Uiso 1 1 calc R . .
H50B H 0.8809 0.3402 0.9101 0.066 Uiso 1 1 calc R . .
H50C H 0.8629 0.4056 0.8799 0.066 Uiso 1 1 calc R . .
C51 C 0.85112(15) 0.38176(16) 1.1322(3) 0.0375(9) Uani 1 1 d . . .
H51A H 0.8271 0.3806 1.2038 0.056 Uiso 1 1 calc R . .
H51B H 0.8672 0.4207 1.1254 0.056 Uiso 1 1 calc R . .
H51C H 0.8796 0.3526 1.1422 0.056 Uiso 1 1 calc R . .
O17 O 0.64176(10) 0.04861(12) 0.9857(2) 0.0455(7) Uani 1 1 d . . .
C52 C 0.62241(13) 0.00368(17) 1.0262(4) 0.0356(9) Uani 1 1 d . . .
C53 C 0.59484(16) -0.03872(18) 0.9421(4) 0.0503(11) Uani 1 1 d . . .
H53A H 0.5989 -0.0258 0.8565 0.075 Uiso 1 1 calc R . .
H53B H 0.5565 -0.0407 0.9631 0.075 Uiso 1 1 calc R . .
H53C H 0.6110 -0.0774 0.9519 0.075 Uiso 1 1 calc R . .
C54 C 0.62494(19) -0.0112(2) 1.1583(4) 0.0618(13) Uani 1 1 d . . .
H54A H 0.6412 0.0212 1.2040 0.093 Uiso 1 1 calc R . .
H54B H 0.6468 -0.0464 1.1694 0.093 Uiso 1 1 calc R . .
H54C H 0.5885 -0.0183 1.1895 0.093 Uiso 1 1 calc R . .
O18 O 0.93402(11) 0.25731(11) 1.0293(3) 0.0368(6) Uani 1 1 d D . .
H18C H 0.9513(19) 0.2819(19) 0.984(4) 0.10(2) Uiso 1 1 d D . .
H18D H 0.939(2) 0.266(2) 1.107(2) 0.090(19) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0181(4) 0.0264(4) 0.0215(4) 0.0015(4) 0.0008(3) 0.0005(3)
F1 0.0177(9) 0.0366(11) 0.0363(12) 0.0005(9) 0.0027(8) -0.0013(8)
F2 0.0358(11) 0.0441(12) 0.0316(12) -0.0153(10) -0.0040(9) 0.0044(9)
F3 0.0340(11) 0.0448(12) 0.0318(12) 0.0152(10) 0.0001(9) -0.0021(9)
F4 0.0305(11) 0.0268(10) 0.0332(12) -0.0052(9) 0.0005(9) 0.0013(8)
F5 0.0188(9) 0.0460(12) 0.0391(12) 0.0007(10) 0.0054(9) -0.0005(9)
F6 0.0333(11) 0.0285(10) 0.0312(11) 0.0045(9) -0.0058(9) -0.0008(8)
P2 0.0399(5) 0.0293(5) 0.0298(5) -0.0004(4) -0.0079(4) -0.0013(4)
F7 0.109(2) 0.0332(13) 0.0532(16) -0.0120(12) -0.0061(15) -0.0058(13)
F8 0.0882(19) 0.0664(16) 0.0394(14) 0.0167(13) 0.0068(13) 0.0118(14)
F9 0.0425(14) 0.0718(17) 0.087(2) 0.0124(15) -0.0181(14) -0.0262(12)
F10 0.0388(12) 0.0443(13) 0.0680(17) -0.0186(12) 0.0027(12) 0.0042(10)
F11 0.0658(16) 0.0489(14) 0.0445(15) 0.0164(11) -0.0077(12) -0.0034(12)
F12 0.0376(12) 0.0569(14) 0.0632(17) -0.0121(12) -0.0061(11) 0.0136(11)
O1 0.0193(11) 0.0211(11) 0.0297(13) -0.0051(10) -0.0011(9) 0.0001(9)
O2 0.0261(11) 0.0255(11) 0.0249(12) 0.0000(10) 0.0013(10) -0.0086(10)
O3 0.0306(12) 0.0227(11) 0.0240(13) 0.0008(10) 0.0007(10) -0.0007(10)
O4 0.0236(12) 0.0246(11) 0.0241(12) 0.0000(10) -0.0041(9) -0.0070(9)
O5 0.0172(11) 0.0188(11) 0.0335(13) 0.0001(10) -0.0036(9) -0.0043(9)
O6 0.0170(10) 0.0213(11) 0.0302(13) 0.0001(10) -0.0029(10) 0.0028(9)
O7 0.0194(10) 0.0248(11) 0.0200(12) -0.0007(9) -0.0011(9) 0.0057(9)
O8 0.0288(12) 0.0225(11) 0.0167(12) -0.0012(9) -0.0004(9) 0.0026(9)
O9 0.0186(11) 0.0308(12) 0.0222(13) 0.0017(10) 0.0020(9) 0.0066(9)
O10 0.0141(10) 0.0225(11) 0.0287(13) 0.0016(9) -0.0025(9) -0.0001(9)
O11 0.0216(11) 0.0172(11) 0.0334(13) 0.0005(10) -0.0040(10) 0.0042(9)
O12 0.0262(12) 0.0152(10) 0.0340(14) -0.0010(10) 0.0037(10) 0.0013(9)
O13 0.0308(12) 0.0216(12) 0.0251(13) -0.0023(9) -0.0032(10) -0.0032(10)
O14 0.0319(13) 0.0198(11) 0.0314(14) -0.0024(10) 0.0036(10) -0.0053(10)
O15 0.0207(11) 0.0153(10) 0.0341(14) 0.0019(10) -0.0056(10) -0.0007(9)
C1 0.0201(16) 0.0234(16) 0.0152(16) -0.0053(13) 0.0055(12) -0.0033(13)
C2 0.0251(16) 0.0151(15) 0.0215(17) -0.0036(13) 0.0032(13) 0.0031(13)
C3 0.0183(15) 0.0231(16) 0.0127(16) 0.0006(13) 0.0020(12) 0.0044(13)
C4 0.0206(15) 0.0199(16) 0.0142(16) 0.0012(13) -0.0023(12) 0.0003(13)
C5 0.0225(16) 0.0202(16) 0.0187(17) 0.0020(13) 0.0045(13) 0.0014(13)
C6 0.0174(15) 0.0265(17) 0.0135(16) 0.0016(13) 0.0015(12) 0.0051(13)
C7 0.0169(15) 0.0211(16) 0.0169(17) -0.0005(13) 0.0014(12) -0.0024(12)
C8 0.0219(16) 0.0160(15) 0.0219(17) -0.0004(13) 0.0011(13) 0.0005(13)
C9 0.0204(16) 0.0233(16) 0.0143(17) 0.0001(13) 0.0032(13) 0.0034(13)
C10 0.0198(16) 0.0214(15) 0.0176(17) -0.0044(13) 0.0002(13) -0.0036(13)
C11 0.0224(16) 0.0230(16) 0.0134(16) -0.0030(13) 0.0038(13) 0.0024(13)
C12 0.0172(15) 0.0216(16) 0.0172(16) -0.0002(13) -0.0034(13) 0.0013(12)
C13 0.0220(16) 0.0286(17) 0.0193(18) -0.0026(14) -0.0012(14) -0.0010(13)
C14 0.0242(17) 0.0325(18) 0.0220(19) 0.0007(15) 0.0011(14) -0.0005(14)
C15 0.0313(19) 0.0264(17) 0.030(2) 0.0034(15) -0.0017(15) -0.0096(15)
C16 0.0340(19) 0.0188(16) 0.030(2) 0.0043(14) -0.0031(15) -0.0097(14)
C17 0.0307(18) 0.0246(17) 0.027(2) -0.0043(15) 0.0015(15) -0.0042(14)
C18 0.0230(17) 0.0262(17) 0.0264(19) -0.0047(14) -0.0027(14) -0.0051(14)
C19 0.0239(17) 0.0328(18) 0.0202(19) 0.0060(14) -0.0037(14) -0.0040(14)
C20 0.0211(16) 0.0240(16) 0.0205(18) 0.0031(13) -0.0006(13) 0.0009(13)
C21 0.0229(16) 0.0275(17) 0.0196(18) -0.0024(14) -0.0030(13) -0.0006(14)
C22 0.0216(17) 0.0271(18) 0.0225(18) -0.0007(14) -0.0011(14) -0.0012(13)
C23 0.0209(16) 0.0315(18) 0.0220(18) 0.0047(15) -0.0029(14) 0.0079(14)
C24 0.0234(17) 0.0244(17) 0.0269(19) 0.0062(14) 0.0020(14) 0.0084(14)
C25 0.0293(18) 0.0237(17) 0.0244(19) -0.0051(14) -0.0002(14) 0.0038(14)
C26 0.0217(16) 0.0263(17) 0.0228(18) -0.0019(14) -0.0028(13) 0.0072(13)
C27 0.0216(16) 0.0257(17) 0.0234(18) 0.0000(14) 0.0004(14) -0.0017(13)
C28 0.0162(15) 0.0250(16) 0.0249(19) 0.0005(14) -0.0030(13) -0.0032(13)
C29 0.0211(16) 0.0212(16) 0.0240(18) 0.0008(14) -0.0009(14) 0.0077(13)
C30 0.0281(18) 0.0244(17) 0.025(2) 0.0009(14) -0.0030(14) 0.0052(14)
C31 0.0374(19) 0.0170(16) 0.030(2) 0.0000(14) -0.0026(16) -0.0011(14)
C32 0.035(2) 0.0259(17) 0.029(2) -0.0014(15) -0.0059(16) -0.0077(15)
C33 0.0252(17) 0.0159(16) 0.040(2) -0.0013(15) -0.0026(15) -0.0074(13)
C34 0.0281(18) 0.0207(16) 0.032(2) -0.0035(15) 0.0030(15) -0.0055(14)
C35 0.0302(18) 0.0218(16) 0.031(2) -0.0003(15) -0.0009(15) 0.0057(14)
C36 0.0238(17) 0.0228(17) 0.031(2) 0.0018(14) -0.0036(14) 0.0009(14)
N1 0.0158(13) 0.0235(14) 0.0238(15) -0.0010(11) 0.0017(11) -0.0006(11)
N2 0.0210(13) 0.0215(13) 0.0180(14) 0.0027(11) -0.0006(11) -0.0018(11)
C37 0.0258(18) 0.0326(19) 0.0218(18) 0.0038(15) 0.0026(14) -0.0027(15)
C38 0.0299(18) 0.0331(19) 0.0209(19) 0.0024(15) 0.0058(15) 0.0110(15)
C39 0.043(2) 0.0225(17) 0.0216(19) 0.0007(14) 0.0065(15) 0.0084(16)
C40 0.0346(19) 0.0235(17) 0.0173(17) 0.0005(13) 0.0013(14) -0.0038(15)
C41 0.0204(16) 0.0232(16) 0.0151(16) 0.0005(13) 0.0027(12) 0.0003(13)
C42 0.0178(15) 0.0168(15) 0.0173(16) 0.0012(13) 0.0007(12) -0.0019(12)
C43 0.0250(17) 0.0226(16) 0.0183(17) -0.0013(13) 0.0011(13) -0.0068(14)
C44 0.0189(16) 0.0370(19) 0.0179(18) -0.0014(15) 0.0004(13) -0.0029(14)
C45 0.0177(16) 0.0348(19) 0.0221(18) 0.0020(15) -0.0013(13) 0.0059(13)
C46 0.0262(18) 0.0236(17) 0.028(2) 0.0033(14) -0.0003(14) 0.0018(14)
C47 0.0204(16) 0.0193(16) 0.031(2) 0.0011(14) -0.0047(14) -0.0019(13)
C48 0.0214(16) 0.0226(16) 0.0254(19) -0.0017(14) -0.0007(13) -0.0064(13)
O16 0.0346(15) 0.0571(17) 0.0493(17) -0.0019(14) -0.0007(13) -0.0069(13)
C49 0.0313(19) 0.0250(18) 0.037(2) 0.0044(16) -0.0017(17) -0.0002(15)
C50 0.039(2) 0.055(3) 0.038(2) -0.0008(19) 0.0011(18) -0.0002(19)
C51 0.038(2) 0.042(2) 0.032(2) 0.0001(17) -0.0007(17) 0.0001(17)
O17 0.0294(14) 0.0621(19) 0.0450(17) 0.0049(14) 0.0035(12) -0.0085(13)
C52 0.0217(17) 0.051(2) 0.034(2) 0.001(2) 0.0012(16) 0.0070(17)
C53 0.045(2) 0.054(3) 0.051(3) -0.006(2) 0.007(2) -0.003(2)
C54 0.068(3) 0.078(3) 0.040(3) 0.009(2) -0.011(2) 0.001(3)
O18 0.0471(16) 0.0369(14) 0.0265(15) -0.0003(13) 0.0004(13) -0.0178(12)

_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
P1 F1 1.5941(18) . ?
P1 F6 1.6005(19) . ?
P1 F2 1.601(2) . ?
P1 F5 1.6016(19) . ?
P1 F4 1.6027(19) . ?
P1 F3 1.605(2) . ?
P2 F11 1.586(2) . ?
P2 F7 1.588(2) . ?
P2 F9 1.588(2) . ?
P2 F8 1.589(3) . ?
P2 F12 1.601(2) . ?
P2 F10 1.603(2) . ?
O1 C1 1.365(3) . ?
O1 C13 1.427(3) . ?
O2 C14 1.424(4) . ?
O2 C15 1.426(4) . ?
O3 C16 1.416(4) . ?
O3 C17 1.422(4) . ?
O4 C19 1.423(4) . ?
O4 C18 1.432(4) . ?
O5 C7 1.366(3) . ?
O5 C20 1.426(3) . ?
O6 C3 1.366(3) . ?
O6 C21 1.435(3) . ?
O7 C22 1.421(4) . ?
O7 C23 1.424(3) . ?
O8 C25 1.423(4) . ?
O8 C24 1.430(4) . ?
O9 C26 1.421(3) . ?
O9 C27 1.426(4) . ?
O10 C9 1.377(3) . ?
O10 C28 1.423(3) . ?
O11 C5 1.365(3) . ?
O11 C29 1.438(3) . ?
O12 C31 1.416(3) . ?
O12 C30 1.418(4) . ?
O13 C33 1.423(4) . ?
O13 C32 1.432(4) . ?
O14 C35 1.421(4) . ?
O14 C34 1.427(4) . ?
O15 C11 1.366(3) . ?
O15 C36 1.429(4) . ?
C1 C2 1.378(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.386(4) . ?
C7 C8 1.377(4) . ?
C7 C12 1.411(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.393(4) . ?
C10 C11 1.395(4) . ?
C11 C12 1.381(4) . ?
C13 C14 1.505(4) . ?
C15 C16 1.477(5) . ?
C17 C18 1.497(4) . ?
C19 C20 1.498(4) . ?
C21 C22 1.500(4) . ?
C23 C24 1.497(4) . ?
C25 C26 1.488(4) . ?
C27 C28 1.495(4) . ?
C29 C30 1.498(4) . ?
C31 C32 1.481(5) . ?
C33 C34 1.508(5) . ?
C35 C36 1.504(4) . ?
N1 C46 1.346(4) . ?
N1 C42 1.356(4) . ?
N1 C47 1.477(4) . ?
N2 C37 1.338(4) . ?
N2 C41 1.353(4) . ?
N2 C48 1.487(4) . ?
C37 C38 1.374(5) . ?
C38 C39 1.374(5) . ?
C39 C40 1.386(4) . ?
C40 C41 1.379(4) . ?
C41 C42 1.480(4) . ?
C42 C43 1.375(4) . ?
C43 C44 1.377(4) . ?
C44 C45 1.372(4) . ?
C45 C46 1.374(4) . ?
C47 C48 1.498(4) . ?
O16 C49 1.224(4) . ?
C49 C50 1.476(5) . ?
C49 C51 1.497(5) . ?
O17 C52 1.219(4) . ?
C52 C54 1.474(6) . ?
C52 C53 1.498(5) . ?

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
F1 P1 F6 89.85(10) . . ?
F1 P1 F2 90.25(11) . . ?
F6 P1 F2 89.92(10) . . ?
F1 P1 F5 179.69(13) . . ?
F6 P1 F5 90.14(10) . . ?
F2 P1 F5 90.06(11) . . ?
F1 P1 F4 90.09(10) . . ?
F6 P1 F4 90.15(11) . . ?
F2 P1 F4 179.66(12) . . ?
F5 P1 F4 89.60(10) . . ?
F1 P1 F3 90.04(10) . . ?
F6 P1 F3 179.76(13) . . ?
F2 P1 F3 89.87(11) . . ?
F5 P1 F3 89.97(10) . . ?
F4 P1 F3 90.06(11) . . ?
F11 P2 F7 90.69(14) . . ?
F11 P2 F9 90.57(14) . . ?
F7 P2 F9 91.23(14) . . ?
F11 P2 F8 178.48(15) . . ?
F7 P2 F8 90.36(14) . . ?
F9 P2 F8 90.52(15) . . ?
F11 P2 F12 89.36(13) . . ?
F7 P2 F12 90.27(13) . . ?
F9 P2 F12 178.50(14) . . ?
F8 P2 F12 89.52(14) . . ?
F11 P2 F10 89.64(13) . . ?
F7 P2 F10 179.17(15) . . ?
F9 P2 F10 89.54(13) . . ?
F8 P2 F10 89.31(14) . . ?
F12 P2 F10 88.96(12) . . ?
C1 O1 C13 117.9(2) . . ?
C14 O2 C15 113.1(2) . . ?
C16 O3 C17 113.5(2) . . ?
C19 O4 C18 111.6(2) . . ?
C7 O5 C20 118.2(2) . . ?
C3 O6 C21 117.1(2) . . ?
C22 O7 C23 111.6(2) . . ?
C25 O8 C24 112.1(2) . . ?
C26 O9 C27 111.2(2) . . ?
C9 O10 C28 117.2(2) . . ?
C5 O11 C29 118.2(2) . . ?
C31 O12 C30 111.2(2) . . ?
C33 O13 C32 110.7(2) . . ?
C35 O14 C34 113.0(2) . . ?
C11 O15 C36 118.5(2) . . ?
O1 C1 C2 115.7(3) . . ?
O1 C1 C6 123.6(3) . . ?
C2 C1 C6 120.6(3) . . ?
C1 C2 C3 120.0(3) . . ?
O6 C3 C4 123.4(3) . . ?
O6 C3 C2 115.8(3) . . ?
C4 C3 C2 120.8(3) . . ?
C3 C4 C5 118.3(3) . . ?
O11 C5 C6 123.7(3) . . ?
O11 C5 C4 114.4(3) . . ?
C6 C5 C4 121.9(3) . . ?
C5 C6 C1 118.3(3) . . ?
O5 C7 C8 115.1(3) . . ?
O5 C7 C12 123.6(3) . . ?
C8 C7 C12 121.2(3) . . ?
C7 C8 C9 119.8(3) . . ?
O10 C9 C8 115.4(3) . . ?
O10 C9 C10 123.5(3) . . ?
C8 C9 C10 121.0(3) . . ?
C9 C10 C11 117.8(3) . . ?
O15 C11 C12 123.8(3) . . ?
O15 C11 C10 113.4(3) . . ?
C12 C11 C10 122.8(3) . . ?
C11 C12 C7 117.3(3) . . ?
O1 C13 C14 108.7(3) . . ?
O2 C14 C13 108.9(2) . . ?
O2 C15 C16 109.5(3) . . ?
O3 C16 C15 109.6(3) . . ?
O3 C17 C18 109.7(3) . . ?
O4 C18 C17 108.8(3) . . ?
O4 C19 C20 109.6(3) . . ?
O5 C20 C19 108.0(2) . . ?
O6 C21 C22 107.9(2) . . ?
O7 C22 C21 109.0(3) . . ?
O7 C23 C24 109.0(2) . . ?
O8 C24 C23 109.6(2) . . ?
O8 C25 C26 109.9(2) . . ?
O9 C26 C25 110.3(2) . . ?
O9 C27 C28 109.8(2) . . ?
O10 C28 C27 107.8(2) . . ?
O11 C29 C30 106.3(2) . . ?
O12 C30 C29 108.7(2) . . ?
O12 C31 C32 109.4(3) . . ?
O13 C32 C31 110.7(3) . . ?
O13 C33 C34 109.5(2) . . ?
O14 C34 C33 108.9(3) . . ?
O14 C35 C36 107.1(3) . . ?
O15 C36 C35 106.1(2) . . ?
C46 N1 C42 122.0(3) . . ?
C46 N1 C47 118.2(3) . . ?
C42 N1 C47 119.6(2) . . ?
C37 N2 C41 122.0(3) . . ?
C37 N2 C48 119.5(3) . . ?
C41 N2 C48 118.4(2) . . ?
N2 C37 C38 120.7(3) . . ?
C39 C38 C37 118.7(3) . . ?
C38 C39 C40 120.0(3) . . ?
C41 C40 C39 119.8(3) . . ?
N2 C41 C40 118.8(3) . . ?
N2 C41 C42 119.2(3) . . ?
C40 C41 C42 122.0(3) . . ?
N1 C42 C43 118.5(3) . . ?
N1 C42 C41 118.5(3) . . ?
C43 C42 C41 123.0(3) . . ?
C42 C43 C44 120.1(3) . . ?
C45 C44 C43 120.6(3) . . ?
C44 C45 C46 118.3(3) . . ?
N1 C46 C45 120.6(3) . . ?
N1 C47 C48 109.1(2) . . ?
N2 C48 C47 108.8(3) . . ?
O16 C49 C50 121.9(3) . . ?
O16 C49 C51 121.2(3) . . ?
C50 C49 C51 116.8(3) . . ?
O17 C52 C54 121.9(4) . . ?
O17 C52 C53 120.6(4) . . ?
C54 C52 C53 117.4(4) . . ?

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
C13 O1 C1 C2 -175.0(3) . . . . ?
C13 O1 C1 C6 3.8(4) . . . . ?
O1 C1 C2 C3 178.1(3) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
C21 O6 C3 C4 0.6(4) . . . . ?
C21 O6 C3 C2 -179.9(3) . . . . ?
C1 C2 C3 O6 -179.0(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
O6 C3 C4 C5 179.5(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C29 O11 C5 C6 -1.8(4) . . . . ?
C29 O11 C5 C4 178.6(3) . . . . ?
C3 C4 C5 O11 179.3(3) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
O11 C5 C6 C1 -179.6(3) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
O1 C1 C6 C5 -178.3(3) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
C20 O5 C7 C8 -175.7(3) . . . . ?
C20 O5 C7 C12 5.7(4) . . . . ?
O5 C7 C8 C9 -177.2(3) . . . . ?
C12 C7 C8 C9 1.5(5) . . . . ?
C28 O10 C9 C8 -174.0(3) . . . . ?
C28 O10 C9 C10 6.4(4) . . . . ?
C7 C8 C9 O10 177.1(3) . . . . ?
C7 C8 C9 C10 -3.3(5) . . . . ?
O10 C9 C10 C11 -177.2(3) . . . . ?
C8 C9 C10 C11 3.2(4) . . . . ?
C36 O15 C11 C12 10.7(4) . . . . ?
C36 O15 C11 C10 -170.6(3) . . . . ?
C9 C10 C11 O15 179.8(3) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
O15 C11 C12 C7 178.4(3) . . . . ?
C10 C11 C12 C7 -0.2(4) . . . . ?
O5 C7 C12 C11 178.8(3) . . . . ?
C8 C7 C12 C11 0.2(4) . . . . ?
C1 O1 C13 C14 175.1(2) . . . . ?
C15 O2 C14 C13 178.1(3) . . . . ?
O1 C13 C14 O2 68.2(3) . . . . ?
C14 O2 C15 C16 -178.4(3) . . . . ?
C17 O3 C16 C15 176.6(3) . . . . ?
O2 C15 C16 O3 66.0(3) . . . . ?
C16 O3 C17 C18 169.5(3) . . . . ?
C19 O4 C18 C17 -167.8(3) . . . . ?
O3 C17 C18 O4 -61.4(3) . . . . ?
C18 O4 C19 C20 -174.9(2) . . . . ?
C7 O5 C20 C19 -173.2(2) . . . . ?
O4 C19 C20 O5 -60.9(3) . . . . ?
C3 O6 C21 C22 179.8(2) . . . . ?
C23 O7 C22 C21 -178.7(2) . . . . ?
O6 C21 C22 O7 -62.1(3) . . . . ?
C22 O7 C23 C24 -168.0(2) . . . . ?
C25 O8 C24 C23 171.3(2) . . . . ?
O7 C23 C24 O8 -60.5(3) . . . . ?
C24 O8 C25 C26 179.0(2) . . . . ?
C27 O9 C26 C25 176.5(2) . . . . ?
O8 C25 C26 O9 66.6(3) . . . . ?
C26 O9 C27 C28 174.2(2) . . . . ?
C9 O10 C28 C27 170.7(2) . . . . ?
O9 C27 C28 O10 65.9(3) . . . . ?
C5 O11 C29 C30 -177.1(3) . . . . ?
C31 O12 C30 C29 -171.5(2) . . . . ?
O11 C29 C30 O12 -65.2(3) . . . . ?
C30 O12 C31 C32 -171.6(3) . . . . ?
C33 O13 C32 C31 176.2(3) . . . . ?
O12 C31 C32 O13 -68.6(3) . . . . ?
C32 O13 C33 C34 171.2(3) . . . . ?
C35 O14 C34 C33 164.9(3) . . . . ?
O13 C33 C34 O14 60.3(3) . . . . ?
C34 O14 C35 C36 -178.7(2) . . . . ?
C11 O15 C36 C35 -178.8(3) . . . . ?
O14 C35 C36 O15 63.7(3) . . . . ?
C41 N2 C37 C38 1.1(5) . . . . ?
C48 N2 C37 C38 -175.3(3) . . . . ?
N2 C37 C38 C39 0.0(5) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C38 C39 C40 C41 -0.6(5) . . . . ?
C37 N2 C41 C40 -1.9(4) . . . . ?
C48 N2 C41 C40 174.6(3) . . . . ?
C37 N2 C41 C42 177.0(3) . . . . ?
C48 N2 C41 C42 -6.5(4) . . . . ?
C39 C40 C41 N2 1.6(4) . . . . ?
C39 C40 C41 C42 -177.2(3) . . . . ?
C46 N1 C42 C43 0.1(4) . . . . ?
C47 N1 C42 C43 175.6(3) . . . . ?
C46 N1 C42 C41 -178.0(3) . . . . ?
C47 N1 C42 C41 -2.5(4) . . . . ?
N2 C41 C42 N1 -15.6(4) . . . . ?
C40 C41 C42 N1 163.2(3) . . . . ?
N2 C41 C42 C43 166.4(3) . . . . ?
C40 C41 C42 C43 -14.8(5) . . . . ?
N1 C42 C43 C44 -1.3(4) . . . . ?
C41 C42 C43 C44 176.7(3) . . . . ?
C42 C43 C44 C45 1.8(5) . . . . ?
C43 C44 C45 C46 -1.1(5) . . . . ?
C42 N1 C46 C45 0.5(5) . . . . ?
C47 N1 C46 C45 -175.0(3) . . . . ?
C44 C45 C46 N1 0.0(5) . . . . ?
C46 N1 C47 C48 -145.0(3) . . . . ?
C42 N1 C47 C48 39.4(4) . . . . ?
C37 N2 C48 C47 -140.1(3) . . . . ?
C41 N2 C48 C47 43.3(4) . . . . ?
N1 C47 C48 N2 -57.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.051