# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       liuleileichem@163.com
_publ_contact_author_name        'Lei-Lei Liu'
loop_
_publ_author_name
'Lei-Lei Liu'
'Zhi-Gang Ren'
'Li-Min Wan'
'Hong-Ye Ding'
;
Jian-Ping Lang
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 818930'
#TrackingRef '1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H55 N4 O4, 3(F6 P), C2 H3 N'
_chemical_formula_sum            'C42 H58 F18 N5 O4 P3'
_chemical_formula_weight         1131.84

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                   12.735(3)
_cell_length_b                   20.530(4)
_cell_length_c                   18.882(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4936.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    19720
_cell_measurement_theta_min      3.1659
_cell_measurement_theta_max      27.5204

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9118
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Corp.'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            39535
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         24.99
_reflns_number_total             8457
_reflns_number_gt                6885
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0937P)^2^+3.4515P] 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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0053(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_number_reflns         8457
_refine_ls_number_parameters     865
_refine_ls_number_restraints     473
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.2080
_refine_ls_wR_factor_gt          0.1944
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003

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
C1 C 0.4805(6) 0.5068(3) -0.7207(4) 0.0446(15) Uani 1 1 d . . .
C2 C 0.5522(5) 0.4554(3) -0.7360(3) 0.0449(16) Uani 1 1 d . . .
C3 C 0.6508(5) 0.4701(3) -0.7662(3) 0.0442(15) Uani 1 1 d . . .
H3 H 0.6992 0.4359 -0.7755 0.053 Uiso 1 1 calc R . .
C4 C 0.6782(5) 0.5338(3) -0.7824(4) 0.0459(16) Uani 1 1 d . . .
C5 C 0.6107(6) 0.5833(3) -0.7674(4) 0.0525(18) Uani 1 1 d . . .
H5 H 0.6306 0.6268 -0.7780 0.063 Uiso 1 1 calc R . .
C6 C 0.5077(6) 0.5707(3) -0.7351(4) 0.0495(18) Uani 1 1 d . . .
C7 C 0.8174(10) 0.4996(6) -0.8686(7) 0.104(3) Uani 1 1 d U . .
H7A H 0.8839 0.5139 -0.8896 0.156 Uiso 1 1 calc R . .
H7B H 0.7639 0.4961 -0.9057 0.156 Uiso 1 1 calc R . .
H7C H 0.8272 0.4570 -0.8461 0.156 Uiso 1 1 calc R . .
C8 C 0.8673(9) 0.5520(7) -0.7562(7) 0.115(4) Uani 1 1 d U . .
H8A H 0.8508 0.5853 -0.7206 0.173 Uiso 1 1 calc R . .
H8B H 0.9343 0.5625 -0.7789 0.173 Uiso 1 1 calc R . .
H8C H 0.8723 0.5093 -0.7332 0.173 Uiso 1 1 calc R . .
C9 C 0.7809(9) 0.6102(5) -0.8560(6) 0.087(3) Uani 1 1 d U . .
H9A H 0.8453 0.6118 -0.8844 0.130 Uiso 1 1 calc R . .
H9B H 0.7776 0.6487 -0.8254 0.130 Uiso 1 1 calc R . .
H9C H 0.7197 0.6097 -0.8875 0.130 Uiso 1 1 calc R . .
C10 C 0.4331(6) 0.6246(3) -0.7160(4) 0.0472(16) Uani 1 1 d . . .
H10A H 0.3610 0.6069 -0.7120 0.057 Uiso 1 1 calc R . .
H10B H 0.4332 0.6580 -0.7538 0.057 Uiso 1 1 calc R . .
C11 C 0.4340(3) 0.62831(19) -0.5819(5) 0.0441(11) Uani 1 1 d . . .
C12 C 0.4650(4) 0.6554(3) -0.6464(4) 0.0467(17) Uani 1 1 d . . .
C13 C 0.5207(5) 0.7153(3) -0.6440(6) 0.065(2) Uani 1 1 d . . .
H13 H 0.5362 0.7378 -0.6868 0.078 Uiso 1 1 calc R . .
C14 C 0.5517(4) 0.7408(2) -0.5810(6) 0.0603(15) Uani 1 1 d . . .
C15 C 0.5244(5) 0.7110(3) -0.5184(4) 0.0495(17) Uani 1 1 d . . .
H15 H 0.5485 0.7289 -0.4750 0.059 Uiso 1 1 calc R . .
C16 C 0.4630(5) 0.6558(3) -0.5173(4) 0.0497(17) Uani 1 1 d . . .
C17 C 0.7105(5) 0.7921(4) -0.6406(4) 0.074(2) Uani 1 1 d DU . .
H17A H 0.7573 0.7604 -0.6181 0.112 Uiso 1 1 calc R . .
H17B H 0.7482 0.8332 -0.6477 0.112 Uiso 1 1 calc R . .
H17C H 0.6869 0.7752 -0.6864 0.112 Uiso 1 1 calc R . .
C18 C 0.5514(6) 0.8537(3) -0.6348(4) 0.0736(19) Uani 1 1 d DU . .
H18A H 0.5941 0.8929 -0.6418 0.110 Uiso 1 1 calc R . .
H18B H 0.4870 0.8651 -0.6094 0.110 Uiso 1 1 calc R . .
H18C H 0.5334 0.8350 -0.6810 0.110 Uiso 1 1 calc R . .
C19 C 0.6473(9) 0.8292(5) -0.5274(5) 0.116(3) Uani 1 1 d DU . .
H19A H 0.5863 0.8425 -0.4992 0.174 Uiso 1 1 calc R . .
H19B H 0.6925 0.8670 -0.5359 0.174 Uiso 1 1 calc R . .
H19C H 0.6868 0.7958 -0.5018 0.174 Uiso 1 1 calc R . .
C20 C 0.4385(6) 0.6256(4) -0.4463(4) 0.0583(19) Uani 1 1 d . . .
H20A H 0.3654 0.6092 -0.4468 0.070 Uiso 1 1 calc R . .
H20B H 0.4433 0.6596 -0.4093 0.070 Uiso 1 1 calc R . .
C21 C 0.4886(5) 0.5031(3) -0.4434(3) 0.0389(14) Uani 1 1 d . . .
C22 C 0.5132(6) 0.5690(3) -0.4270(3) 0.0445(16) Uani 1 1 d . . .
C23 C 0.6027(6) 0.5828(3) -0.3977(4) 0.0473(16) Uani 1 1 d . . .
H23 H 0.6193 0.6268 -0.3868 0.057 Uiso 1 1 calc R . .
C24 C 0.6753(6) 0.5330(3) -0.3819(4) 0.0493(17) Uani 1 1 d . A .
C25 C 0.6515(5) 0.4690(3) -0.3991(4) 0.0432(15) Uani 1 1 d . . .
H25 H 0.7007 0.4354 -0.3895 0.052 Uiso 1 1 calc R . .
C26 C 0.5580(5) 0.4545(3) -0.4296(3) 0.0353(14) Uani 1 1 d . . .
C27 C 0.8647(8) 0.5341(6) -0.4012(7) 0.047(3) Uani 0.548(8) 1 d PDU A 1
H27A H 0.9340 0.5412 -0.3800 0.071 Uiso 0.548(8) 1 calc PR A 1
H27B H 0.8564 0.5624 -0.4426 0.071 Uiso 0.548(8) 1 calc PR A 1
H27C H 0.8583 0.4885 -0.4158 0.071 Uiso 0.548(8) 1 calc PR A 1
C28 C 0.7893(13) 0.6179(6) -0.3292(10) 0.061(4) Uani 0.548(8) 1 d PDU A 1
H28A H 0.7294 0.6282 -0.2985 0.092 Uiso 0.548(8) 1 calc PR A 1
H28B H 0.7868 0.6454 -0.3716 0.092 Uiso 0.548(8) 1 calc PR A 1
H28C H 0.8549 0.6261 -0.3035 0.092 Uiso 0.548(8) 1 calc PR A 1
C29 C 0.8079(12) 0.5003(7) -0.2881(8) 0.058(4) Uani 0.548(8) 1 d PDU A 1
H29A H 0.8087 0.4557 -0.3065 0.087 Uiso 0.548(8) 1 calc PR A 1
H29B H 0.7532 0.5043 -0.2518 0.087 Uiso 0.548(8) 1 calc PR A 1
H29C H 0.8764 0.5105 -0.2672 0.087 Uiso 0.548(8) 1 calc PR A 1
C27A C 0.8413(13) 0.5865(9) -0.4147(8) 0.068(5) Uani 0.452(8) 1 d PDU A 2
H27D H 0.9115 0.6006 -0.3999 0.101 Uiso 0.452(8) 1 calc PR A 2
H27E H 0.7995 0.6246 -0.4281 0.101 Uiso 0.452(8) 1 calc PR A 2
H27F H 0.8474 0.5571 -0.4554 0.101 Uiso 0.452(8) 1 calc PR A 2
C28A C 0.7778(14) 0.6034(7) -0.2961(7) 0.040(3) Uani 0.452(8) 1 d PDU A 2
H28D H 0.7307 0.5904 -0.2576 0.060 Uiso 0.452(8) 1 calc PR A 2
H28E H 0.7505 0.6428 -0.3189 0.060 Uiso 0.452(8) 1 calc PR A 2
H28F H 0.8479 0.6122 -0.2770 0.060 Uiso 0.452(8) 1 calc PR A 2
C29A C 0.8428(14) 0.4958(8) -0.3311(12) 0.074(5) Uani 0.452(8) 1 d PDU A 2
H29D H 0.8585 0.4698 -0.3733 0.112 Uiso 0.452(8) 1 calc PR A 2
H29E H 0.8029 0.4693 -0.2973 0.112 Uiso 0.452(8) 1 calc PR A 2
H29F H 0.9085 0.5102 -0.3091 0.112 Uiso 0.452(8) 1 calc PR A 2
C30 C 0.5265(6) 0.3856(3) -0.4445(4) 0.0490(17) Uani 1 1 d . . .
H30A H 0.4490 0.3824 -0.4436 0.059 Uiso 1 1 calc R . .
H30B H 0.5545 0.3571 -0.4067 0.059 Uiso 1 1 calc R . .
C31 C 0.5260(3) 0.38303(17) -0.5795(4) 0.0348(10) Uani 1 1 d . . .
C32 C 0.5659(5) 0.3618(3) -0.5150(3) 0.0352(13) Uani 1 1 d . . .
C33 C 0.6470(4) 0.3139(3) -0.5195(3) 0.0375(14) Uani 1 1 d . . .
H33 H 0.6770 0.2983 -0.4767 0.045 Uiso 1 1 calc R . .
C34 C 0.6832(3) 0.28969(18) -0.5809(4) 0.0420(11) Uani 1 1 d . . .
C35 C 0.6433(5) 0.3136(3) -0.6463(3) 0.0422(15) Uani 1 1 d . . .
H35 H 0.6688 0.2972 -0.6901 0.051 Uiso 1 1 calc R . .
C36 C 0.5682(4) 0.3601(2) -0.6447(3) 0.0343(12) Uani 1 1 d . . .
C37 C 0.8727(3) 0.2735(2) -0.5819(7) 0.0668(15) Uani 1 1 d . . .
H37A H 0.8814 0.2969 -0.5370 0.100 Uiso 1 1 calc R . .
H37B H 0.8755 0.3045 -0.6213 0.100 Uiso 1 1 calc R . .
H37C H 0.9291 0.2414 -0.5871 0.100 Uiso 1 1 calc R . .
C38 C 0.7560(7) 0.1957(4) -0.5174(4) 0.063(2) Uani 1 1 d . . .
H38A H 0.6823 0.1828 -0.5123 0.095 Uiso 1 1 calc R . .
H38B H 0.7783 0.2197 -0.4751 0.095 Uiso 1 1 calc R . .
H38C H 0.7997 0.1568 -0.5230 0.095 Uiso 1 1 calc R . .
C39 C 0.7651(7) 0.1948(3) -0.6454(4) 0.0592(19) Uani 1 1 d . . .
H39A H 0.7731 0.2206 -0.6887 0.089 Uiso 1 1 calc R . .
H39B H 0.6978 0.1716 -0.6466 0.089 Uiso 1 1 calc R . .
H39C H 0.8225 0.1632 -0.6421 0.089 Uiso 1 1 calc R . .
C40 C 0.5274(5) 0.3840(3) -0.7157(3) 0.0359(14) Uani 1 1 d . . .
H40A H 0.4502 0.3785 -0.7161 0.043 Uiso 1 1 calc R . .
H40B H 0.5565 0.3554 -0.7531 0.043 Uiso 1 1 calc R . .
C41 C 0.6941(5) 0.5257(3) 0.4250(5) 0.0682(16) Uani 1 1 d . . .
H41A H 0.6332 0.5229 0.3934 0.102 Uiso 1 1 calc R . .
H41B H 0.6717 0.5179 0.4739 0.102 Uiso 1 1 calc R . .
H41C H 0.7461 0.4928 0.4113 0.102 Uiso 1 1 calc R . .
C42 C 0.7406(4) 0.5899(3) 0.4197(7) 0.0769(18) Uani 1 1 d . . .
O1 O 0.3881(5) 0.4908(3) -0.6915(4) 0.0764(19) Uani 1 1 d D . .
H1A H 0.376(6) 0.462(3) -0.661(3) 0.092 Uiso 1 1 d D . .
O2 O 0.3710(2) 0.57475(13) -0.5812(3) 0.0472(8) Uani 1 1 d D . .
H2A H 0.391(5) 0.551(2) -0.615(2) 0.057 Uiso 1 1 d D . .
O3 O 0.3917(5) 0.4916(2) -0.4705(3) 0.0672(16) Uani 1 1 d . . .
O4 O 0.4437(2) 0.42426(13) -0.5808(3) 0.0416(7) Uani 1 1 d D . .
H4A H 0.439(5) 0.445(3) -0.5415(19) 0.050 Uiso 1 1 d D . .
N1 N 0.7810(5) 0.5504(3) -0.8116(3) 0.0620(16) Uani 1 1 d U . .
N2 N 0.6134(4) 0.8041(2) -0.5919(6) 0.094(3) Uani 1 1 d D . .
N3 N 0.7845(4) 0.5490(3) -0.3501(3) 0.0574(16) Uani 1 1 d D . .
N4 N 0.7678(3) 0.23904(16) -0.5821(4) 0.0472(9) Uani 1 1 d . . .
N5 N 0.7787(5) 0.6388(3) 0.4156(10) 0.133(3) Uani 1 1 d . . .
P1 P 0.9133(2) 0.30716(12) -0.35250(16) 0.0822(8) Uani 1 1 d D . .
P2 P 0.03296(14) 0.45858(7) 0.4181(2) 0.0841(6) Uani 1 1 d D . .
P3 P 0.9082(3) 0.30627(12) -0.81331(17) 0.0990(11) Uani 1 1 d D . .
F1 F 0.8318(12) 0.3241(8) -0.4148(9) 0.113(6) Uani 0.548(8) 1 d PDU A 1
F2 F 0.9837(12) 0.2786(6) -0.4153(7) 0.112(5) Uani 0.548(8) 1 d PDU A 1
F3 F 1.0019(11) 0.3022(10) -0.2965(11) 0.121(7) Uani 0.548(8) 1 d PDU A 1
F4 F 0.8419(9) 0.3369(6) -0.2947(5) 0.089(4) Uani 0.548(8) 1 d PDU A 1
F5 F 0.8653(13) 0.2413(4) -0.3375(11) 0.138(6) Uani 0.548(8) 1 d PDU A 1
F6 F 0.9608(8) 0.3778(5) -0.3659(6) 0.074(3) Uani 0.548(8) 1 d PDU A 1
F7 F 0.0834(15) 0.4221(7) 0.3499(9) 0.167(8) Uani 0.548(8) 1 d PDU A 1
F8 F 0.0368(15) 0.3961(7) 0.4587(13) 0.185(9) Uani 0.548(8) 1 d PDU A 1
F9 F -0.0234(16) 0.5025(11) 0.4650(13) 0.254(15) Uani 0.548(8) 1 d PDU A 1
F10 F 0.0252(14) 0.5191(7) 0.3617(8) 0.120(5) Uani 0.548(8) 1 d PDU A 1
F11 F 0.1443(8) 0.4827(8) 0.4337(10) 0.133(6) Uani 0.548(8) 1 d PDU A 1
F12 F -0.0747(11) 0.4344(6) 0.3824(12) 0.167(8) Uani 0.548(8) 1 d PDU A 1
F13 F 0.7910(14) 0.3152(11) -0.7881(12) 0.229(12) Uani 0.548(8) 1 d PDU A 1
F14 F 0.8533(12) 0.2505(5) -0.8703(8) 0.144(7) Uani 0.548(8) 1 d PDU A 1
F15 F 1.0103(12) 0.2891(7) -0.8545(9) 0.101(6) Uani 0.548(8) 1 d PDU A 1
F16 F 0.9453(16) 0.3683(8) -0.7795(8) 0.162(9) Uani 0.548(8) 1 d PDU A 1
F17 F 0.921(2) 0.2507(11) -0.7587(11) 0.216(13) Uani 0.548(8) 1 d PDU A 1
F18 F 0.8624(12) 0.3537(5) -0.8765(5) 0.093(4) Uani 0.548(8) 1 d PDU A 1
F1A F 0.8067(16) 0.3286(10) -0.3861(10) 0.167(13) Uani 0.452(8) 1 d PDU A 2
F2A F 0.8990(15) 0.2389(6) -0.3843(10) 0.119(7) Uani 0.452(8) 1 d PDU A 2
F3A F 1.0055(17) 0.2810(14) -0.3058(13) 0.162(13) Uani 0.452(8) 1 d PDU A 2
F4A F 0.902(2) 0.3588(8) -0.2943(9) 0.177(11) Uani 0.452(8) 1 d PDU A 2
F5A F 0.8361(12) 0.2665(10) -0.2915(9) 0.167(9) Uani 0.452(8) 1 d PDU A 2
F6A F 0.9808(18) 0.3427(15) -0.4008(11) 0.211(14) Uani 0.452(8) 1 d PDU A 2
F7A F 0.0445(10) 0.3905(6) 0.3885(9) 0.091(4) Uani 0.452(8) 1 d PDU A 2
F8A F 0.0876(18) 0.4280(12) 0.4909(10) 0.183(11) Uani 0.452(8) 1 d PDU A 2
F9A F 0.0387(16) 0.5166(9) 0.4712(9) 0.136(7) Uani 0.452(8) 1 d PDU A 2
F10A F -0.027(2) 0.4934(13) 0.3618(13) 0.200(14) Uani 0.452(8) 1 d PDU A 2
F11A F 0.1364(16) 0.4796(12) 0.3863(12) 0.180(11) Uani 0.452(8) 1 d PDU A 2
F12A F -0.0807(8) 0.4408(7) 0.4513(11) 0.142(7) Uani 0.452(8) 1 d PDU A 2
F13A F 0.8271(8) 0.3269(6) -0.7534(5) 0.065(3) Uani 0.452(8) 1 d PDU A 2
F14A F 0.8780(11) 0.2354(5) -0.8101(10) 0.090(4) Uani 0.452(8) 1 d PDU A 2
F15A F 0.9923(18) 0.2900(12) -0.8699(11) 0.157(12) Uani 0.452(8) 1 d PDU A 2
F16A F 0.9598(12) 0.3787(7) -0.8083(11) 0.128(9) Uani 0.452(8) 1 d PDU A 2
F17A F 0.9970(9) 0.2895(6) -0.7484(6) 0.079(4) Uani 0.452(8) 1 d PDU A 2
F18A F 0.8256(17) 0.3304(11) -0.8684(12) 0.181(12) Uani 0.452(8) 1 d PDU A 2

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
C1 0.051(4) 0.033(3) 0.050(4) 0.006(3) -0.007(3) -0.001(3)
C2 0.054(4) 0.054(4) 0.027(3) -0.008(3) -0.005(3) -0.010(3)
C3 0.041(4) 0.052(4) 0.039(4) -0.005(3) -0.003(3) -0.008(3)
C4 0.034(3) 0.049(4) 0.055(4) 0.012(3) -0.017(3) -0.008(3)
C5 0.051(4) 0.037(3) 0.070(5) 0.027(3) -0.004(4) -0.009(3)
C6 0.053(4) 0.029(3) 0.067(5) 0.016(3) -0.021(3) -0.004(3)
C7 0.095(6) 0.098(6) 0.118(7) -0.002(5) 0.038(6) 0.004(5)
C8 0.077(6) 0.160(9) 0.109(6) 0.027(6) -0.039(5) -0.016(6)
C9 0.086(6) 0.082(5) 0.092(6) 0.029(4) 0.016(5) -0.002(4)
C10 0.047(4) 0.036(3) 0.058(4) 0.010(3) -0.005(3) 0.020(3)
C11 0.030(2) 0.034(2) 0.068(3) -0.017(4) 0.024(4) 0.0010(17)
C12 0.033(3) 0.032(3) 0.075(5) 0.023(3) 0.007(3) 0.026(2)
C13 0.037(3) 0.045(4) 0.112(7) 0.025(4) 0.009(4) -0.004(3)
C14 0.041(3) 0.033(2) 0.107(4) -0.015(5) -0.031(5) -0.0093(19)
C15 0.046(4) 0.028(3) 0.074(5) -0.006(3) -0.010(4) 0.011(3)
C16 0.046(4) 0.040(3) 0.064(4) 0.014(3) 0.008(3) -0.017(3)
C17 0.049(3) 0.080(4) 0.094(5) 0.016(4) 0.008(4) -0.021(3)
C18 0.075(4) 0.046(3) 0.100(5) 0.006(3) 0.008(4) -0.005(3)
C19 0.119(7) 0.110(6) 0.120(7) 0.000(5) -0.004(6) -0.053(6)
C20 0.063(5) 0.050(4) 0.061(5) -0.020(3) 0.000(4) -0.005(4)
C21 0.046(4) 0.040(3) 0.031(3) -0.009(2) -0.006(3) 0.005(3)
C22 0.052(4) 0.051(4) 0.030(3) -0.003(3) -0.007(3) 0.013(3)
C23 0.050(4) 0.045(4) 0.047(4) -0.001(3) 0.009(3) 0.001(3)
C24 0.042(4) 0.051(4) 0.055(4) -0.019(3) -0.007(3) 0.005(3)
C25 0.049(4) 0.034(3) 0.046(4) -0.011(3) 0.000(3) 0.006(3)
C26 0.043(4) 0.026(3) 0.036(3) -0.015(2) 0.005(3) 0.008(2)
C27 0.017(4) 0.061(6) 0.064(6) 0.001(5) -0.004(4) -0.006(4)
C28 0.057(7) 0.033(6) 0.094(9) -0.021(6) -0.009(7) -0.002(5)
C29 0.055(7) 0.062(7) 0.057(7) -0.001(5) -0.016(5) -0.015(5)
C27A 0.052(7) 0.089(9) 0.062(7) -0.011(7) 0.004(6) -0.027(7)
C28A 0.044(7) 0.042(7) 0.033(6) -0.003(5) -0.015(5) -0.002(5)
C29A 0.059(8) 0.071(8) 0.093(10) -0.012(7) -0.009(7) 0.014(7)
C30 0.047(4) 0.050(4) 0.050(4) 0.015(3) -0.006(3) 0.003(3)
C31 0.0328(19) 0.0250(18) 0.047(2) -0.028(3) -0.001(3) -0.0011(15)
C32 0.045(3) 0.033(3) 0.027(3) 0.015(2) 0.002(2) -0.011(2)
C33 0.033(3) 0.027(3) 0.052(4) 0.002(3) -0.016(3) -0.006(2)
C34 0.037(2) 0.033(2) 0.056(3) 0.012(3) 0.033(3) 0.0030(17)
C35 0.063(4) 0.040(3) 0.023(3) 0.003(2) -0.005(3) 0.001(3)
C36 0.031(3) 0.023(2) 0.049(3) 0.013(3) -0.001(3) 0.002(2)
C37 0.039(3) 0.054(3) 0.108(4) 0.012(5) -0.019(5) 0.007(2)
C38 0.077(5) 0.050(4) 0.062(5) 0.006(3) -0.003(4) 0.039(4)
C39 0.076(5) 0.047(4) 0.055(4) -0.014(3) -0.005(4) -0.003(3)
C40 0.054(4) 0.022(3) 0.031(3) 0.012(2) -0.010(3) -0.015(2)
C41 0.076(4) 0.082(4) 0.047(4) -0.015(4) 0.009(4) -0.014(3)
C42 0.052(3) 0.081(4) 0.098(5) 0.031(6) 0.000(6) 0.006(3)
O1 0.066(4) 0.042(3) 0.121(5) 0.020(3) 0.051(4) 0.004(2)
O2 0.0463(17) 0.0371(16) 0.058(2) -0.018(3) 0.006(3) -0.0099(13)
O3 0.087(4) 0.044(3) 0.070(4) -0.016(3) -0.036(3) 0.006(3)
O4 0.0434(15) 0.0384(15) 0.0430(17) 0.005(2) 0.002(3) 0.0044(13)
N1 0.047(3) 0.071(4) 0.069(4) 0.013(3) -0.028(3) -0.002(3)
N2 0.051(3) 0.051(3) 0.181(8) -0.054(5) -0.015(5) -0.012(2)
N3 0.049(3) 0.047(3) 0.076(4) -0.025(3) -0.028(3) 0.002(3)
N4 0.046(2) 0.0364(18) 0.059(2) 0.026(3) -0.007(3) 0.0074(15)
N5 0.077(4) 0.064(3) 0.258(10) -0.018(9) 0.011(10) -0.005(3)
P1 0.0849(16) 0.0613(14) 0.100(2) -0.0081(13) -0.0442(16) -0.0054(12)
P2 0.0898(12) 0.0504(8) 0.1122(14) -0.0123(17) -0.010(2) 0.0116(8)
P3 0.140(3) 0.0510(14) 0.106(2) 0.0058(14) 0.062(2) 0.0202(15)
F1 0.106(9) 0.107(10) 0.126(13) -0.022(8) -0.061(8) -0.003(8)
F2 0.143(11) 0.071(7) 0.123(9) -0.026(7) -0.003(8) 0.058(7)
F3 0.074(8) 0.123(12) 0.166(15) 0.015(9) -0.027(8) -0.031(8)
F4 0.093(7) 0.104(9) 0.070(6) 0.038(6) 0.018(5) -0.026(6)
F5 0.174(12) 0.024(4) 0.215(15) -0.036(7) 0.042(11) -0.043(6)
F6 0.058(5) 0.079(6) 0.084(7) 0.029(5) -0.003(5) 0.007(4)
F7 0.25(2) 0.095(10) 0.158(15) -0.069(11) 0.031(13) 0.044(11)
F8 0.207(18) 0.091(10) 0.26(2) 0.102(14) -0.004(17) -0.034(10)
F9 0.156(17) 0.23(2) 0.37(3) -0.14(2) 0.150(19) -0.033(16)
F10 0.152(13) 0.105(9) 0.104(10) 0.027(8) -0.051(9) 0.019(10)
F11 0.075(7) 0.187(13) 0.138(14) 0.030(12) -0.019(8) -0.024(7)
F12 0.154(12) 0.093(8) 0.25(2) -0.042(11) -0.065(13) -0.055(8)
F13 0.20(2) 0.30(3) 0.184(19) 0.064(18) 0.105(16) 0.149(19)
F14 0.232(15) 0.032(5) 0.168(13) -0.038(6) 0.107(12) -0.024(7)
F15 0.090(8) 0.080(7) 0.133(13) -0.045(8) 0.063(8) 0.013(6)
F16 0.27(2) 0.139(14) 0.075(8) -0.064(9) -0.032(10) 0.079(13)
F17 0.30(3) 0.18(2) 0.167(18) 0.088(16) 0.116(19) 0.098(19)
F18 0.154(12) 0.070(7) 0.055(5) -0.027(4) 0.007(6) 0.003(7)
F1A 0.24(2) 0.137(13) 0.122(15) -0.082(11) -0.137(16) 0.137(15)
F2A 0.172(16) 0.065(9) 0.120(12) -0.032(8) 0.025(11) 0.043(10)
F3A 0.17(2) 0.19(2) 0.124(17) 0.063(15) -0.039(14) 0.068(16)
F4A 0.31(3) 0.086(11) 0.136(15) -0.030(10) -0.006(17) -0.074(15)
F5A 0.089(10) 0.19(2) 0.22(2) -0.101(17) -0.026(11) -0.008(11)
F6A 0.18(2) 0.30(3) 0.14(2) 0.15(2) -0.020(15) -0.10(2)
F7A 0.082(7) 0.061(7) 0.130(12) 0.004(7) 0.010(7) 0.019(6)
F8A 0.21(2) 0.20(2) 0.145(17) 0.019(16) -0.092(16) -0.029(18)
F9A 0.125(14) 0.194(19) 0.089(11) -0.056(11) -0.003(10) -0.016(13)
F10A 0.22(3) 0.21(3) 0.17(2) 0.11(2) -0.100(19) -0.02(2)
F11A 0.172(19) 0.24(2) 0.133(15) -0.038(17) 0.073(15) -0.123(17)
F12A 0.061(7) 0.128(12) 0.24(2) -0.080(13) -0.006(9) 0.027(7)
F13A 0.052(6) 0.087(7) 0.057(6) 0.037(6) 0.027(5) -0.003(5)
F14A 0.091(8) 0.063(7) 0.115(12) -0.001(8) 0.037(9) -0.020(6)
F15A 0.18(2) 0.24(2) 0.052(8) -0.003(10) 0.060(10) -0.077(16)
F16A 0.074(8) 0.086(9) 0.23(2) 0.065(12) 0.045(11) -0.034(7)
F17A 0.077(7) 0.068(7) 0.091(8) 0.004(6) -0.032(6) 0.017(5)
F18A 0.18(2) 0.141(18) 0.23(3) 0.026(16) -0.055(17) -0.055(15)

_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
C1 O1 1.339(9) . ?
C1 C6 1.385(9) . ?
C1 C2 1.426(10) . ?
C2 C3 1.411(10) . ?
C2 C40 1.546(8) . ?
C3 C4 1.388(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(11) . ?
C4 N1 1.461(9) . ?
C5 C6 1.469(10) . ?
C5 H5 0.9500 . ?
C6 C10 1.502(9) . ?
C7 N1 1.567(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.518(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.487(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.515(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O2 1.362(5) . ?
C11 C12 1.395(10) . ?
C11 C16 1.395(11) . ?
C12 C13 1.421(10) . ?
C13 C14 1.358(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(13) . ?
C14 N2 1.532(7) . ?
C15 C16 1.378(9) . ?
C15 H15 0.9500 . ?
C16 C20 1.508(10) . ?
C17 N2 1.559(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N2 1.521(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N2 1.391(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.546(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O3 1.356(9) . ?
C21 C26 1.359(9) . ?
C21 C22 1.424(9) . ?
C22 C23 1.297(10) . ?
C23 C24 1.411(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(9) . ?
C24 N3 1.550(9) . ?
C25 C26 1.356(9) . ?
C25 H25 0.9500 . ?
C26 C30 1.497(9) . ?
C27 N3 1.438(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N3 1.470(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N3 1.567(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27A N3 1.614(14) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A N3 1.514(13) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A N3 1.368(14) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 C32 1.503(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O4 1.347(4) . ?
C31 C32 1.390(9) . ?
C31 C36 1.422(9) . ?
C32 C33 1.429(9) . ?
C33 C34 1.342(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.422(10) . ?
C34 N4 1.498(5) . ?
C35 C36 1.353(8) . ?
C35 H35 0.9500 . ?
C36 C40 1.519(8) . ?
C37 N4 1.511(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N4 1.519(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 N4 1.501(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.449(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N5 1.117(8) . ?
O1 H1A 0.83(2) . ?
O2 H2A 0.86(2) . ?
O4 H4A 0.86(2) . ?
P1 F6A 1.450(13) . ?
P1 F5 1.510(9) . ?
P1 F4A 1.534(14) . ?
P1 F2A 1.536(12) . ?
P1 F4 1.547(10) . ?
P1 F3 1.549(13) . ?
P1 F3A 1.563(14) . ?
P1 F1A 1.563(13) . ?
P1 F6 1.592(10) . ?
P1 F2 1.598(11) . ?
P1 F1 1.608(12) . ?
P1 F5A 1.730(15) . ?
P2 F9 1.454(14) . ?
P2 F10A 1.491(14) . ?
P2 F8 1.494(11) . ?
P2 F11A 1.511(13) . ?
P2 F7A 1.513(10) . ?
P2 F11 1.531(10) . ?
P2 F9A 1.558(13) . ?
P2 F12 1.606(11) . ?
P2 F12A 1.620(12) . ?
P2 F7 1.623(12) . ?
P2 F10 1.639(12) . ?
P2 F8A 1.665(14) . ?
P3 F16 1.501(13) . ?
P3 F14A 1.507(10) . ?
P3 F17 1.547(14) . ?
P3 F15A 1.549(14) . ?
P3 F15 1.555(10) . ?
P3 F18A 1.560(16) . ?
P3 F13 1.577(14) . ?
P3 F13A 1.589(10) . ?
P3 F16A 1.629(12) . ?
P3 F18 1.646(11) . ?
P3 F17A 1.702(10) . ?
P3 F14 1.720(12) . ?

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
O1 C1 C6 122.2(6) . . ?
O1 C1 C2 117.7(6) . . ?
C6 C1 C2 120.1(7) . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 C40 119.0(6) . . ?
C1 C2 C40 121.3(6) . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 N1 118.1(6) . . ?
C3 C4 N1 121.9(6) . . ?
C4 C5 C6 121.3(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.2(6) . . ?
C1 C6 C10 119.4(7) . . ?
C5 C6 C10 122.4(6) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 110.3(5) . . ?
C6 C10 H10A 109.6 . . ?
C12 C10 H10A 109.6 . . ?
C6 C10 H10B 109.6 . . ?
C12 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
O2 C11 C12 119.8(7) . . ?
O2 C11 C16 118.3(7) . . ?
C12 C11 C16 121.9(4) . . ?
C11 C12 C13 117.3(7) . . ?
C11 C12 C10 121.0(6) . . ?
C13 C12 C10 121.5(7) . . ?
C14 C13 C12 120.4(8) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 N2 111.0(9) . . ?
C15 C14 N2 128.5(8) . . ?
C14 C15 C16 121.6(7) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 118.0(6) . . ?
C15 C16 C20 118.0(7) . . ?
C11 C16 C20 123.9(5) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C22 113.0(6) . . ?
C16 C20 H20A 109.0 . . ?
C22 C20 H20A 109.0 . . ?
C16 C20 H20B 109.0 . . ?
C22 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
O3 C21 C26 122.5(6) . . ?
O3 C21 C22 116.7(6) . . ?
C26 C21 C22 120.8(6) . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 C20 118.5(6) . . ?
C21 C22 C20 121.8(6) . . ?
C22 C23 C24 120.5(7) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.6(6) . . ?
C25 C24 N3 119.2(6) . . ?
C23 C24 N3 121.1(6) . . ?
C26 C25 C24 120.0(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 119.5(6) . . ?
C25 C26 C30 121.5(5) . . ?
C21 C26 C30 118.9(6) . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
N3 C27A H27D 109.5 . . ?
N3 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
N3 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N3 C28A H28D 109.5 . . ?
N3 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
N3 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N3 C29A H29D 109.5 . . ?
N3 C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
N3 C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C26 C30 C32 112.6(5) . . ?
C26 C30 H30A 109.1 . . ?
C32 C30 H30A 109.1 . . ?
C26 C30 H30B 109.1 . . ?
C32 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
O4 C31 C32 119.8(6) . . ?
O4 C31 C36 119.1(6) . . ?
C32 C31 C36 121.1(3) . . ?
C31 C32 C33 115.3(5) . . ?
C31 C32 C30 123.5(5) . . ?
C33 C32 C30 121.2(5) . . ?
C34 C33 C32 123.7(5) . . ?
C34 C33 H33 118.1 . . ?
C32 C33 H33 118.2 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 N4 121.2(6) . . ?
C35 C34 N4 118.8(6) . . ?
C36 C35 C34 118.5(6) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C35 C36 C31 121.3(5) . . ?
C35 C36 C40 116.8(6) . . ?
C31 C36 C40 121.9(5) . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 C2 117.1(5) . . ?
C36 C40 H40A 108.0 . . ?
C2 C40 H40A 108.0 . . ?
C36 C40 H40B 108.0 . . ?
C2 C40 H40B 108.0 . . ?
H40A C40 H40B 107.3 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 C41 178.3(7) . . ?
C1 O1 H1A 128(6) . . ?
C11 O2 H2A 106(4) . . ?
C31 O4 H4A 111(4) . . ?
C4 N1 C9 113.9(6) . . ?
C4 N1 C8 113.1(7) . . ?
C9 N1 C8 111.8(8) . . ?
C4 N1 C7 111.7(7) . . ?
C9 N1 C7 99.4(8) . . ?
C8 N1 C7 105.9(9) . . ?
C19 N2 C18 112.3(7) . . ?
C19 N2 C14 110.8(8) . . ?
C18 N2 C14 111.9(5) . . ?
C19 N2 C17 109.2(7) . . ?
C18 N2 C17 101.8(7) . . ?
C14 N2 C17 110.5(5) . . ?
C29A N3 C27 67.7(11) . . ?
C29A N3 C28 132.5(11) . . ?
C27 N3 C28 110.8(10) . . ?
C29A N3 C28A 116.4(11) . . ?
C27 N3 C28A 130.4(9) . . ?
C28 N3 C28A 27.4(7) . . ?
C29A N3 C24 114.7(9) . . ?
C27 N3 C24 109.3(6) . . ?
C28 N3 C24 110.2(8) . . ?
C28A N3 C24 111.5(8) . . ?
C29A N3 C29 36.2(9) . . ?
C27 N3 C29 103.4(9) . . ?
C28 N3 C29 113.9(10) . . ?
C28A N3 C29 88.8(9) . . ?
C24 N3 C29 108.9(7) . . ?
C29A N3 C27A 109.6(12) . . ?
C27 N3 C27A 43.6(8) . . ?
C28 N3 C27A 74.0(10) . . ?
C28A N3 C27A 100.5(9) . . ?
C24 N3 C27A 102.1(7) . . ?
C29 N3 C27A 141.6(10) . . ?
C34 N4 C39 114.6(6) . . ?
C34 N4 C37 108.1(3) . . ?
C39 N4 C37 107.9(7) . . ?
C34 N4 C38 108.7(5) . . ?
C39 N4 C38 106.5(3) . . ?
C37 N4 C38 111.0(6) . . ?
F6A P1 F5 143.9(15) . . ?
F6A P1 F4A 99.3(13) . . ?
F5 P1 F4A 116.4(10) . . ?
F6A P1 F2A 106.5(14) . . ?
F5 P1 F2A 37.6(7) . . ?
F4A P1 F2A 154.0(11) . . ?
F6A P1 F4 126.4(14) . . ?
F5 P1 F4 89.0(8) . . ?
F4A P1 F4 33.3(9) . . ?
F2A P1 F4 124.5(9) . . ?
F6A P1 F3 91.8(11) . . ?
F5 P1 F3 96.2(9) . . ?
F4A P1 F3 68.1(13) . . ?
F2A P1 F3 107.0(11) . . ?
F4 P1 F3 88.5(9) . . ?
F6A P1 F3A 94.8(13) . . ?
F5 P1 F3A 83.7(13) . . ?
F4A P1 F3A 84.7(12) . . ?
F2A P1 F3A 89.7(12) . . ?
F4 P1 F3A 100.4(12) . . ?
F3 P1 F3A 17.4(16) . . ?
F6A P1 F1A 96.7(12) . . ?
F5 P1 F1A 88.6(12) . . ?
F4A P1 F1A 90.7(11) . . ?
F2A P1 F1A 89.7(9) . . ?
F4 P1 F1A 70.4(9) . . ?
F3 P1 F1A 158.2(11) . . ?
F3A P1 F1A 168.2(14) . . ?
F6A P1 F6 38.4(13) . . ?
F5 P1 F6 177.7(9) . . ?
F4A P1 F6 61.4(9) . . ?
F2A P1 F6 144.6(9) . . ?
F4 P1 F6 88.6(6) . . ?
F3 P1 F6 83.8(7) . . ?
F3A P1 F6 96.8(11) . . ?
F1A P1 F6 90.5(10) . . ?
F6A P1 F2 52.1(13) . . ?
F5 P1 F2 92.2(8) . . ?
F4A P1 F2 147.1(11) . . ?
F2A P1 F2 56.1(8) . . ?
F4 P1 F2 176.9(6) . . ?
F3 P1 F2 94.3(10) . . ?
F3A P1 F2 82.6(12) . . ?
F1A P1 F2 106.8(9) . . ?
F6 P1 F2 90.2(7) . . ?
F6A P1 F1 79.2(11) . . ?
F5 P1 F1 94.0(9) . . ?
F4A P1 F1 108.2(11) . . ?
F2A P1 F1 80.5(9) . . ?
F4 P1 F1 92.9(8) . . ?
F3 P1 F1 169.7(9) . . ?
F3A P1 F1 166.5(13) . . ?
F1A P1 F1 23.1(11) . . ?
F6 P1 F1 86.0(7) . . ?
F2 P1 F1 84.2(8) . . ?
F6A P1 F5A 177.2(12) . . ?
F5 P1 F5A 38.1(7) . . ?
F4A P1 F5A 78.5(9) . . ?
F2A P1 F5A 75.6(9) . . ?
F4 P1 F5A 52.1(7) . . ?
F3 P1 F5A 85.9(9) . . ?
F3A P1 F5A 83.4(11) . . ?
F1A P1 F5A 85.0(11) . . ?
F6 P1 F5A 139.6(8) . . ?
F2 P1 F5A 129.5(8) . . ?
F1 P1 F5A 103.0(9) . . ?
F9 P2 F10A 83.4(14) . . ?
F9 P2 F8 103.7(14) . . ?
F10A P2 F8 142.6(13) . . ?
F9 P2 F11A 119.7(12) . . ?
F10A P2 F11A 91.5(14) . . ?
F8 P2 F11A 114.8(14) . . ?
F9 P2 F7A 147.8(10) . . ?
F10A P2 F7A 103.3(13) . . ?
F8 P2 F7A 52.6(8) . . ?
F11A P2 F7A 91.9(10) . . ?
F9 P2 F11 98.0(11) . . ?
F10A P2 F11 117.2(12) . . ?
F8 P2 F11 98.5(9) . . ?
F11A P2 F11 34.5(7) . . ?
F7A P2 F11 106.3(8) . . ?
F9 P2 F9A 32.5(9) . . ?
F10A P2 F9A 96.7(13) . . ?
F8 P2 F9A 108.9(13) . . ?
F11A P2 F9A 89.8(10) . . ?
F7A P2 F9A 159.9(10) . . ?
F11 P2 F9A 65.5(10) . . ?
F9 P2 F12 91.5(10) . . ?
F10A P2 F12 54.1(11) . . ?
F8 P2 F12 88.7(10) . . ?
F11A P2 F12 131.8(12) . . ?
F7A P2 F12 69.0(8) . . ?
F11 P2 F12 166.3(11) . . ?
F9A P2 F12 123.2(9) . . ?
F9 P2 F12A 57.5(9) . . ?
F10A P2 F12A 85.8(12) . . ?
F8 P2 F12A 68.7(10) . . ?
F11A P2 F12A 176.3(12) . . ?
F7A P2 F12A 91.2(8) . . ?
F11 P2 F12A 145.7(10) . . ?
F9A P2 F12A 88.0(9) . . ?
F12 P2 F12A 47.9(6) . . ?
F9 P2 F7 164.9(13) . . ?
F10A P2 F7 81.9(14) . . ?
F8 P2 F7 89.9(10) . . ?
F11A P2 F7 58.1(10) . . ?
F7A P2 F7 40.7(7) . . ?
F11 P2 F7 86.3(9) . . ?
F9A P2 F7 147.6(10) . . ?
F12 P2 F7 82.1(9) . . ?
F12A P2 F7 123.9(9) . . ?
F9 P2 F10 84.0(12) . . ?
F10A P2 F10 31.0(10) . . ?
F8 P2 F10 170.2(12) . . ?
F11A P2 F10 65.1(12) . . ?
F7A P2 F10 117.8(9) . . ?
F11 P2 F10 86.4(8) . . ?
F9A P2 F10 80.9(8) . . ?
F12 P2 F10 84.9(8) . . ?
F12A P2 F10 111.6(9) . . ?
F7 P2 F10 81.9(9) . . ?
F9 P2 F8A 86.4(14) . . ?
F10A P2 F8A 169.7(16) . . ?
F8 P2 F8A 40.4(9) . . ?
F11A P2 F8A 94.1(12) . . ?
F7A P2 F8A 85.1(9) . . ?
F11 P2 F8A 64.9(10) . . ?
F9A P2 F8A 74.8(10) . . ?
F12 P2 F8A 125.9(11) . . ?
F12A P2 F8A 88.2(11) . . ?
F7 P2 F8A 108.4(9) . . ?
F10 P2 F8A 148.0(10) . . ?
F16 P3 F14A 152.1(10) . . ?
F16 P3 F17 108.0(14) . . ?
F14A P3 F17 44.7(11) . . ?
F16 P3 F15A 105.0(12) . . ?
F14A P3 F15A 89.7(11) . . ?
F17 P3 F15A 103.0(12) . . ?
F16 P3 F15 98.2(10) . . ?
F14A P3 F15 90.8(8) . . ?
F17 P3 F15 94.3(9) . . ?
F15A P3 F15 13.7(15) . . ?
F16 P3 F18A 103.0(11) . . ?
F14A P3 F18A 99.3(10) . . ?
F17 P3 F18A 138.8(14) . . ?
F15A P3 F18A 94.3(13) . . ?
F15 P3 F18A 107.6(13) . . ?
F16 P3 F13 94.1(11) . . ?
F14A P3 F13 81.9(10) . . ?
F17 P3 F13 89.2(10) . . ?
F15A P3 F13 152.6(14) . . ?
F15 P3 F13 165.5(12) . . ?
F18A P3 F13 61.7(12) . . ?
F16 P3 F13A 71.1(9) . . ?
F14A P3 F13A 93.6(7) . . ?
F17 P3 F13A 78.0(8) . . ?
F15A P3 F13A 176.0(11) . . ?
F15 P3 F13A 163.7(9) . . ?
F18A P3 F13A 87.2(11) . . ?
F13 P3 F13A 30.6(10) . . ?
F16 P3 F16A 22.1(9) . . ?
F14A P3 F16A 169.4(10) . . ?
F17 P3 F16A 126.3(14) . . ?
F15A P3 F16A 87.6(10) . . ?
F15 P3 F16A 84.2(9) . . ?
F18A P3 F16A 91.1(10) . . ?
F13 P3 F16A 105.0(11) . . ?
F13A P3 F16A 88.7(7) . . ?
F16 P3 F18 85.3(8) . . ?
F14A P3 F18 120.6(9) . . ?
F17 P3 F18 163.2(13) . . ?
F15A P3 F18 82.7(11) . . ?
F15 P3 F18 93.9(8) . . ?
F18A P3 F18 24.5(9) . . ?
F13 P3 F18 79.3(9) . . ?
F13A P3 F18 97.3(6) . . ?
F16A P3 F18 69.2(8) . . ?
F16 P3 F17A 69.9(8) . . ?
F14A P3 F17A 86.9(8) . . ?
F17 P3 F17A 45.5(11) . . ?
F15A P3 F17A 89.6(11) . . ?
F15 P3 F17A 76.1(9) . . ?
F18A P3 F17A 172.6(10) . . ?
F13 P3 F17A 115.8(10) . . ?
F13A P3 F17A 88.5(6) . . ?
F16A P3 F17A 82.8(8) . . ?
F18 P3 F17A 151.2(7) . . ?
F16 P3 F14 163.5(9) . . ?
F14A P3 F14 43.8(7) . . ?
F17 P3 F14 88.3(12) . . ?
F15A P3 F14 72.9(11) . . ?
F15 P3 F14 82.8(8) . . ?
F18A P3 F14 61.4(10) . . ?
F13 P3 F14 83.2(11) . . ?
F13A P3 F14 111.0(6) . . ?
F16A P3 F14 143.9(9) . . ?
F18 P3 F14 78.2(7) . . ?
F17A P3 F14 125.9(7) . . ?

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
O1 C1 C2 C3 -179.4(7) . . . . ?
C6 C1 C2 C3 -0.2(10) . . . . ?
O1 C1 C2 C40 -3.6(10) . . . . ?
C6 C1 C2 C40 175.7(6) . . . . ?
C1 C2 C3 C4 -1.3(9) . . . . ?
C40 C2 C3 C4 -177.2(6) . . . . ?
C2 C3 C4 C5 1.9(10) . . . . ?
C2 C3 C4 N1 178.1(6) . . . . ?
C3 C4 C5 C6 -1.0(11) . . . . ?
N1 C4 C5 C6 -177.4(6) . . . . ?
O1 C1 C6 C5 -179.8(7) . . . . ?
C2 C1 C6 C5 1.0(10) . . . . ?
O1 C1 C6 C10 1.6(11) . . . . ?
C2 C1 C6 C10 -177.6(6) . . . . ?
C4 C5 C6 C1 -0.4(11) . . . . ?
C4 C5 C6 C10 178.1(7) . . . . ?
C1 C6 C10 C12 98.6(8) . . . . ?
C5 C6 C10 C12 -79.9(8) . . . . ?
O2 C11 C12 C13 173.0(4) . . . . ?
C16 C11 C12 C13 -4.8(6) . . . . ?
O2 C11 C12 C10 -2.4(6) . . . . ?
C16 C11 C12 C10 179.7(6) . . . . ?
C6 C10 C12 C11 -84.1(7) . . . . ?
C6 C10 C12 C13 100.7(7) . . . . ?
C11 C12 C13 C14 7.0(9) . . . . ?
C10 C12 C13 C14 -177.6(5) . . . . ?
C12 C13 C14 C15 -3.9(8) . . . . ?
C12 C13 C14 N2 178.0(5) . . . . ?
C13 C14 C15 C16 -1.7(8) . . . . ?
N2 C14 C15 C16 176.1(5) . . . . ?
C14 C15 C16 C11 3.8(10) . . . . ?
C14 C15 C16 C20 178.9(6) . . . . ?
O2 C11 C16 C15 -178.3(5) . . . . ?
C12 C11 C16 C15 -0.4(8) . . . . ?
O2 C11 C16 C20 6.9(9) . . . . ?
C12 C11 C16 C20 -175.2(6) . . . . ?
C15 C16 C20 C22 -96.3(8) . . . . ?
C11 C16 C20 C22 78.5(8) . . . . ?
O3 C21 C22 C23 176.6(7) . . . . ?
C26 C21 C22 C23 -0.7(10) . . . . ?
O3 C21 C22 C20 -6.5(10) . . . . ?
C26 C21 C22 C20 176.2(6) . . . . ?
C16 C20 C22 C23 84.4(8) . . . . ?
C16 C20 C22 C21 -92.6(8) . . . . ?
C21 C22 C23 C24 -0.2(10) . . . . ?
C20 C22 C23 C24 -177.2(7) . . . . ?
C22 C23 C24 C25 1.2(11) . . . . ?
C22 C23 C24 N3 177.2(6) . . . . ?
C23 C24 C25 C26 -1.3(11) . . . . ?
N3 C24 C25 C26 -177.4(6) . . . . ?
C24 C25 C26 C21 0.4(10) . . . . ?
C24 C25 C26 C30 -175.9(6) . . . . ?
O3 C21 C26 C25 -176.6(6) . . . . ?
C22 C21 C26 C25 0.6(10) . . . . ?
O3 C21 C26 C30 -0.1(10) . . . . ?
C22 C21 C26 C30 177.0(6) . . . . ?
C25 C26 C30 C32 -86.6(8) . . . . ?
C21 C26 C30 C32 97.1(7) . . . . ?
O4 C31 C32 C33 174.7(4) . . . . ?
C36 C31 C32 C33 -3.0(6) . . . . ?
O4 C31 C32 C30 -3.9(7) . . . . ?
C36 C31 C32 C30 178.4(6) . . . . ?
C26 C30 C32 C31 -71.5(7) . . . . ?
C26 C30 C32 C33 110.0(6) . . . . ?
C31 C32 C33 C34 -0.5(8) . . . . ?
C30 C32 C33 C34 178.2(5) . . . . ?
C32 C33 C34 C35 2.4(6) . . . . ?
C32 C33 C34 N4 -179.5(4) . . . . ?
C33 C34 C35 C36 -0.7(7) . . . . ?
N4 C34 C35 C36 -178.8(5) . . . . ?
C34 C35 C36 C31 -2.8(9) . . . . ?
C34 C35 C36 C40 -179.7(5) . . . . ?
O4 C31 C36 C35 -173.0(5) . . . . ?
C32 C31 C36 C35 4.8(7) . . . . ?
O4 C31 C36 C40 3.8(7) . . . . ?
C32 C31 C36 C40 -178.4(5) . . . . ?
C35 C36 C40 C2 -113.3(7) . . . . ?
C31 C36 C40 C2 69.7(7) . . . . ?
C3 C2 C40 C36 82.7(7) . . . . ?
C1 C2 C40 C36 -93.2(8) . . . . ?
C5 C4 N1 C9 -31.1(10) . . . . ?
C3 C4 N1 C9 152.5(8) . . . . ?
C5 C4 N1 C8 97.9(9) . . . . ?
C3 C4 N1 C8 -78.4(10) . . . . ?
C5 C4 N1 C7 -142.7(8) . . . . ?
C3 C4 N1 C7 41.0(10) . . . . ?
C13 C14 N2 C19 -178.5(8) . . . . ?
C15 C14 N2 C19 3.6(10) . . . . ?
C13 C14 N2 C18 55.3(8) . . . . ?
C15 C14 N2 C18 -122.6(8) . . . . ?
C13 C14 N2 C17 -57.4(7) . . . . ?
C15 C14 N2 C17 124.7(8) . . . . ?
C25 C24 N3 C29A -10.0(14) . . . . ?
C23 C24 N3 C29A 174.0(12) . . . . ?
C25 C24 N3 C27 63.7(10) . . . . ?
C23 C24 N3 C27 -112.3(9) . . . . ?
C25 C24 N3 C28 -174.2(10) . . . . ?
C23 C24 N3 C28 9.7(12) . . . . ?
C25 C24 N3 C28A -145.0(9) . . . . ?
C23 C24 N3 C28A 39.0(11) . . . . ?
C25 C24 N3 C29 -48.6(11) . . . . ?
C23 C24 N3 C29 135.3(9) . . . . ?
C25 C24 N3 C27A 108.5(10) . . . . ?
C23 C24 N3 C27A -67.5(10) . . . . ?
C33 C34 N4 C39 152.1(5) . . . . ?
C35 C34 N4 C39 -29.8(6) . . . . ?
C33 C34 N4 C37 -87.6(7) . . . . ?
C35 C34 N4 C37 90.5(8) . . . . ?
C33 C34 N4 C38 33.1(6) . . . . ?
C35 C34 N4 C38 -148.8(6) . . . . ?

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
O1 H1A O4 0.83(2) 1.91(6) 2.596(9) 139(8) .
O2 H2A O1 0.86(2) 1.89(3) 2.712(8) 161(6) .
O4 H4A O3 0.86(2) 1.75(3) 2.586(8) 163(6) .
C29 H29A F4 0.98 2.49 3.39(2) 152.6 .
C37 H37A F1 0.98 2.46 3.36(2) 153.4 .
C38 H38B F1 0.98 2.52 3.411(17) 150.8 .
C7 H7B O3 0.98 2.34 3.290(16) 162.5 2_664
C8 H8B F6 0.98 2.45 3.342(17) 151.7 2_764
C13 H13 F3 0.95 2.51 3.40(2) 156.6 4_654
C18 H18C F3 0.98 2.33 3.30(2) 173.1 4_654
C15 H15 F14 0.95 2.38 3.302(14) 163.5 4_655
C29 H29B O1 0.98 2.13 3.10(2) 167.7 2_665
C38 H38A F8 0.98 2.52 3.40(2) 148.9 3_554
C39 H39B F7 0.98 2.41 3.333(16) 156.2 3_554

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.075

# Attachment '2.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 818931'
#TrackingRef '2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H55 N4 O4, 3(N O3), 2(C2 H3 N), 3(H2 O)'
_chemical_formula_sum            'C44 H67 N9 O16'
_chemical_formula_weight         978.07

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_HALL  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.498(3)
_cell_length_b                   13.840(3)
_cell_length_c                   13.990(3)
_cell_angle_alpha                92.13(3)
_cell_angle_beta                 105.50(3)
_cell_angle_gamma                101.33(3)
_cell_volume                     2458.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9101
_cell_measurement_theta_min      3.0100
_cell_measurement_theta_max      27.5165

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9606
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Corp.'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20473
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8593
_reflns_number_gt                5423
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.1056P)^2^+0.3716P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8593
_refine_ls_number_parameters     659
_refine_ls_number_restraints     321
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2045
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.049
_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
C1 C 0.0942(2) 0.4109(2) 0.0333(2) 0.0306(7) Uani 1 1 d . . .
C2 C 0.0148(2) 0.3711(2) 0.0769(2) 0.0301(7) Uani 1 1 d . . .
C3 C 0.0034(2) 0.4214(2) 0.1592(2) 0.0330(7) Uani 1 1 d . . .
H3 H -0.0494 0.3940 0.1885 0.040 Uiso 1 1 calc R . .
C4 C 0.0699(3) 0.5122(2) 0.1986(2) 0.0349(7) Uani 1 1 d . . .
C5 C 0.1460(2) 0.5542(2) 0.1537(2) 0.0346(7) Uani 1 1 d . . .
H5 H 0.1889 0.6169 0.1791 0.041 Uiso 1 1 calc R . .
C6 C 0.1594(2) 0.5045(2) 0.0718(2) 0.0324(7) Uani 1 1 d . . .
C7 C 0.1613(3) 0.5720(3) 0.3730(3) 0.0552(10) Uani 1 1 d . . .
H7A H 0.2215 0.6062 0.3530 0.083 Uiso 1 1 calc R . .
H7B H 0.1693 0.5054 0.3871 0.083 Uiso 1 1 calc R . .
H7C H 0.1570 0.6076 0.4323 0.083 Uiso 1 1 calc R . .
C8 C -0.0288(3) 0.5186(3) 0.3252(3) 0.0548(10) Uani 1 1 d . . .
H8A H -0.0213 0.4525 0.3417 0.082 Uiso 1 1 calc R . .
H8B H -0.0939 0.5145 0.2731 0.082 Uiso 1 1 calc R . .
H8C H -0.0304 0.5572 0.3839 0.082 Uiso 1 1 calc R . .
C9 C 0.0489(3) 0.6706(2) 0.2686(3) 0.0488(9) Uani 1 1 d . . .
H9A H -0.0089 0.6677 0.2091 0.073 Uiso 1 1 calc R . .
H9B H 0.1133 0.7083 0.2585 0.073 Uiso 1 1 calc R . .
H9C H 0.0340 0.7022 0.3246 0.073 Uiso 1 1 calc R . .
C10 C 0.2457(2) 0.5518(2) 0.0263(2) 0.0336(7) Uani 1 1 d . . .
H10A H 0.2232 0.5317 -0.0455 0.040 Uiso 1 1 calc R . .
H10B H 0.2554 0.6240 0.0352 0.040 Uiso 1 1 calc R . .
C11 C 0.3706(2) 0.4351(2) 0.0378(2) 0.0307(7) Uani 1 1 d . . .
C12 C 0.3504(2) 0.5235(2) 0.0721(2) 0.0305(7) Uani 1 1 d . . .
C13 C 0.4256(3) 0.5838(2) 0.1486(2) 0.0350(7) Uani 1 1 d . . .
H13 H 0.4118 0.6426 0.1728 0.042 Uiso 1 1 calc R . .
C14 C 0.5213(3) 0.5590(2) 0.1905(2) 0.0366(7) Uani 1 1 d . . .
C15 C 0.5409(2) 0.4710(2) 0.1581(2) 0.0335(7) Uani 1 1 d . . .
H15 H 0.6057 0.4540 0.1872 0.040 Uiso 1 1 calc R . .
C16 C 0.4653(2) 0.4074(2) 0.0827(2) 0.0303(7) Uani 1 1 d . . .
C17 C 0.6182(4) 0.7312(3) 0.2432(4) 0.0872(16) Uani 1 1 d U . .
H17A H 0.6656 0.7758 0.2989 0.131 Uiso 1 1 calc R . .
H17B H 0.5510 0.7509 0.2239 0.131 Uiso 1 1 calc R . .
H17C H 0.6483 0.7340 0.1874 0.131 Uiso 1 1 calc R . .
C18 C 0.5679(5) 0.6240(5) 0.3637(3) 0.115(2) Uani 1 1 d U . .
H18A H 0.5584 0.5567 0.3825 0.172 Uiso 1 1 calc R . .
H18B H 0.5018 0.6454 0.3516 0.172 Uiso 1 1 calc R . .
H18C H 0.6207 0.6675 0.4170 0.172 Uiso 1 1 calc R . .
C19 C 0.7088(4) 0.6057(4) 0.2900(4) 0.0950(17) Uani 1 1 d U . .
H19A H 0.7101 0.5433 0.3191 0.142 Uiso 1 1 calc R . .
H19B H 0.7603 0.6583 0.3350 0.142 Uiso 1 1 calc R . .
H19C H 0.7256 0.6015 0.2270 0.142 Uiso 1 1 calc R . .
C20 C 0.4836(2) 0.3072(2) 0.0539(2) 0.0327(7) Uani 1 1 d . . .
H20A H 0.5593 0.3101 0.0683 0.039 Uiso 1 1 calc R . .
H20B H 0.4517 0.2894 -0.0178 0.039 Uiso 1 1 calc R . .
C21 C 0.3396(2) 0.1640(2) 0.0699(2) 0.0308(7) Uani 1 1 d . . .
C22 C 0.4355(2) 0.2292(2) 0.1115(2) 0.0297(7) Uani 1 1 d . . .
C23 C 0.4871(3) 0.2262(2) 0.2118(2) 0.0337(7) Uani 1 1 d . . .
H23 H 0.5528 0.2687 0.2411 0.040 Uiso 1 1 calc R . .
C24 C 0.4411(2) 0.1602(2) 0.2684(2) 0.0322(7) Uani 1 1 d . . .
C25 C 0.3461(2) 0.0966(2) 0.2265(2) 0.0337(7) Uani 1 1 d . . .
H25 H 0.3169 0.0518 0.2655 0.040 Uiso 1 1 calc R . .
C26 C 0.2925(2) 0.0976(2) 0.1268(2) 0.0311(7) Uani 1 1 d . . .
C27 C 0.5668(3) 0.0798(3) 0.3782(3) 0.0681(12) Uani 1 1 d . . .
H27A H 0.6144 0.0978 0.3376 0.102 Uiso 1 1 calc R . .
H27B H 0.5213 0.0156 0.3524 0.102 Uiso 1 1 calc R . .
H27C H 0.6072 0.0770 0.4464 0.102 Uiso 1 1 calc R . .
C28 C 0.5715(4) 0.2528(3) 0.4235(3) 0.0681(12) Uani 1 1 d . . .
H28A H 0.5318 0.3046 0.4123 0.102 Uiso 1 1 calc R . .
H28B H 0.6299 0.2677 0.3946 0.102 Uiso 1 1 calc R . .
H28C H 0.5982 0.2489 0.4946 0.102 Uiso 1 1 calc R . .
C29 C 0.4278(3) 0.1269(3) 0.4384(2) 0.0560(10) Uani 1 1 d . . .
H29A H 0.3863 0.0606 0.4152 0.084 Uiso 1 1 calc R . .
H29B H 0.3813 0.1730 0.4331 0.084 Uiso 1 1 calc R . .
H29C H 0.4682 0.1286 0.5073 0.084 Uiso 1 1 calc R . .
C30 C 0.1855(2) 0.0295(2) 0.0820(2) 0.0327(7) Uani 1 1 d . . .
H30A H 0.1725 0.0204 0.0096 0.039 Uiso 1 1 calc R . .
H30B H 0.1867 -0.0354 0.1075 0.039 Uiso 1 1 calc R . .
C31 C 0.0597(2) 0.1476(2) 0.0577(2) 0.0301(7) Uani 1 1 d . . .
C32 C 0.0957(2) 0.0673(2) 0.1046(2) 0.0300(7) Uani 1 1 d . . .
C33 C 0.0462(2) 0.0220(2) 0.1714(2) 0.0320(7) Uani 1 1 d . . .
H33 H 0.0685 -0.0324 0.2020 0.038 Uiso 1 1 calc R . .
C34 C -0.0359(2) 0.0560(2) 0.1937(2) 0.0309(7) Uani 1 1 d . . .
C35 C -0.0670(2) 0.1380(2) 0.1516(2) 0.0305(7) Uani 1 1 d . . .
H35 H -0.1204 0.1628 0.1693 0.037 Uiso 1 1 calc R . .
C36 C -0.0199(2) 0.1840(2) 0.0832(2) 0.0304(7) Uani 1 1 d . . .
C37 C -0.0431(3) 0.0675(3) 0.3658(2) 0.0529(10) Uani 1 1 d . . .
H37A H -0.0534 0.1346 0.3587 0.079 Uiso 1 1 calc R . .
H37B H 0.0316 0.0686 0.3892 0.079 Uiso 1 1 calc R . .
H37C H -0.0778 0.0383 0.4135 0.079 Uiso 1 1 calc R . .
C38 C -0.0739(3) -0.0969(2) 0.2792(3) 0.0459(8) Uani 1 1 d . . .
H38A H 0.0002 -0.0955 0.3083 0.069 Uiso 1 1 calc R . .
H38B H -0.0982 -0.1353 0.2148 0.069 Uiso 1 1 calc R . .
H38C H -0.1138 -0.1268 0.3228 0.069 Uiso 1 1 calc R . .
C39 C -0.2059(3) 0.0009(2) 0.2343(2) 0.0403(8) Uani 1 1 d . . .
H39A H -0.2364 -0.0378 0.1702 0.060 Uiso 1 1 calc R . .
H39B H -0.2194 0.0671 0.2287 0.060 Uiso 1 1 calc R . .
H39C H -0.2373 -0.0305 0.2832 0.060 Uiso 1 1 calc R . .
C40 C -0.0586(2) 0.2718(2) 0.0354(2) 0.0325(7) Uani 1 1 d . . .
H40A H -0.0678 0.2628 -0.0364 0.039 Uiso 1 1 calc R . .
H40B H -0.1277 0.2726 0.0452 0.039 Uiso 1 1 calc R . .
C41 C 0.4591(4) 0.9161(4) 0.0866(4) 0.0798(13) Uani 1 1 d U . .
C42 C 0.3620(4) 0.8815(4) 0.0115(4) 0.0871(15) Uani 1 1 d U . .
H42A H 0.3288 0.9367 -0.0075 0.131 Uiso 1 1 calc R . .
H42B H 0.3158 0.8330 0.0372 0.131 Uiso 1 1 calc R . .
H42C H 0.3752 0.8512 -0.0462 0.131 Uiso 1 1 calc R . .
C43 C 0.6700(4) 0.6208(4) 0.6720(4) 0.0816(14) Uani 1 1 d U . .
C44 C 0.7505(4) 0.6730(3) 0.7522(3) 0.0642(11) Uani 1 1 d U . .
H44A H 0.7979 0.6303 0.7801 0.096 Uiso 1 1 calc R . .
H44B H 0.7207 0.6950 0.8028 0.096 Uiso 1 1 calc R . .
H44C H 0.7892 0.7300 0.7295 0.096 Uiso 1 1 calc R . .
N1 N 0.0619(2) 0.56710(18) 0.28973(19) 0.0387(6) Uani 1 1 d . . .
N2 N 0.6023(2) 0.62740(19) 0.2731(2) 0.0436(7) Uani 1 1 d U . .
N3 N 0.5012(2) 0.15571(19) 0.37571(18) 0.0400(6) Uani 1 1 d . . .
N4 N -0.0891(2) 0.00695(17) 0.26643(18) 0.0347(6) Uani 1 1 d . . .
N5 N -0.2405(2) 0.3131(2) 0.2568(3) 0.0545(8) Uani 1 1 d U . .
N6 N 0.1188(4) 0.2805(3) 0.4671(3) 0.0856(13) Uani 1 1 d U . .
N7 N -0.3230(3) 0.1780(2) 0.7142(3) 0.0569(8) Uani 1 1 d DU . .
N8 N 0.5363(4) 0.9432(5) 0.1453(4) 0.1243(19) Uani 1 1 d U . .
N9 N 0.6044(6) 0.5758(6) 0.6086(4) 0.174(3) Uani 1 1 d U . .
O1 O 0.10946(16) 0.36045(14) -0.04325(14) 0.0333(5) Uani 1 1 d . . .
O2 O 0.30191(19) 0.37480(16) -0.03976(16) 0.0402(5) Uani 1 1 d . . .
H2A H 0.233(3) 0.376(3) -0.039(3) 0.060 Uiso 1 1 d . . .
O3 O 0.29015(19) 0.16366(16) -0.02969(15) 0.0389(5) Uani 1 1 d . . .
H3A H 0.226(3) 0.169(3) -0.037(3) 0.058 Uiso 1 1 d . . .
O1W O -0.2452(3) -0.0901(2) 0.4433(2) 0.0826(9) Uani 1 1 d . . .
HW1A H -0.2321 -0.0436 0.4893 0.124 Uiso 1 1 d R . .
HW1B H -0.2384 -0.1439 0.4691 0.124 Uiso 1 1 d R . .
O2W O -0.1800(3) 0.0739(2) 0.5819(2) 0.0819(9) Uani 1 1 d . . .
HW2A H -0.1633 0.1208 0.5477 0.123 Uiso 1 1 d R . .
HW2B H -0.2055 0.0889 0.6285 0.123 Uiso 1 1 d R . .
O3W O -0.1325(3) 0.2399(2) 0.4882(2) 0.0885(10) Uani 1 1 d . . .
HW3A H -0.1671 0.2445 0.4288 0.133 Uiso 1 1 d R . .
HW3B H -0.0658 0.2569 0.5020 0.133 Uiso 1 1 d R . .
O4 O 0.10424(17) 0.18588(15) -0.01213(15) 0.0359(5) Uani 1 1 d D . .
H4A H 0.097(3) 0.2464(16) -0.018(3) 0.054 Uiso 1 1 d D . .
O5 O -0.2446(3) 0.3328(3) 0.1714(2) 0.1031(13) Uani 1 1 d U . .
O6 O -0.2288(3) 0.2299(2) 0.2824(2) 0.0851(10) Uani 1 1 d U . .
O7 O -0.2510(3) 0.3731(2) 0.3188(3) 0.0796(9) Uani 1 1 d U . .
O8 O 0.0701(4) 0.3245(3) 0.4055(4) 0.151(2) Uani 1 1 d U . .
O9 O 0.0867(3) 0.2500(3) 0.5386(2) 0.0923(10) Uani 1 1 d U . .
O10 O 0.2002(4) 0.2564(3) 0.4570(3) 0.1074(13) Uani 1 1 d U . .
O11 O -0.3667(6) 0.2504(4) 0.7036(9) 0.120(3) Uani 0.744(19) 1 d PDU A 1
O12 O -0.2546(7) 0.1744(8) 0.7855(6) 0.118(5) Uani 0.744(19) 1 d PDU A 1
O13 O -0.3535(6) 0.1164(4) 0.6402(5) 0.0716(19) Uani 0.744(19) 1 d PDU A 1
O11A O -0.327(2) 0.2368(14) 0.777(2) 0.104(9) Uani 0.256(19) 1 d PDU A 2
O12A O -0.2433(14) 0.1352(13) 0.7374(19) 0.071(5) Uani 0.256(19) 1 d PDU A 2
O13A O -0.383(2) 0.149(3) 0.642(2) 0.132(10) Uani 0.256(19) 1 d PDU A 2

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
C1 0.0259(17) 0.0293(15) 0.0324(15) 0.0084(13) -0.0001(13) 0.0067(13)
C2 0.0220(16) 0.0289(14) 0.0367(16) 0.0084(13) 0.0017(13) 0.0074(13)
C3 0.0257(17) 0.0308(15) 0.0415(17) 0.0115(14) 0.0076(14) 0.0049(14)
C4 0.0319(18) 0.0319(15) 0.0387(17) 0.0032(14) 0.0042(14) 0.0099(14)
C5 0.0300(18) 0.0264(14) 0.0422(17) 0.0073(13) 0.0044(14) 0.0013(14)
C6 0.0261(17) 0.0285(15) 0.0416(17) 0.0115(14) 0.0045(14) 0.0090(14)
C7 0.057(3) 0.061(2) 0.0438(19) 0.0041(18) 0.0022(18) 0.018(2)
C8 0.057(3) 0.053(2) 0.058(2) -0.0013(18) 0.030(2) 0.0041(19)
C9 0.060(3) 0.0376(17) 0.0470(19) 0.0031(15) 0.0091(18) 0.0159(18)
C10 0.0338(18) 0.0291(14) 0.0383(16) 0.0119(13) 0.0098(14) 0.0062(14)
C11 0.0300(17) 0.0326(15) 0.0292(15) 0.0083(13) 0.0108(14) 0.0013(14)
C12 0.0283(17) 0.0306(15) 0.0322(15) 0.0105(13) 0.0103(14) 0.0014(14)
C13 0.0357(19) 0.0290(15) 0.0405(17) 0.0057(14) 0.0124(15) 0.0045(15)
C14 0.0344(19) 0.0336(16) 0.0355(16) 0.0037(14) 0.0050(15) -0.0012(15)
C15 0.0301(18) 0.0362(16) 0.0350(16) 0.0074(14) 0.0102(15) 0.0064(14)
C16 0.0305(18) 0.0330(15) 0.0282(15) 0.0089(13) 0.0122(14) 0.0018(14)
C17 0.092(4) 0.054(2) 0.081(3) -0.002(2) -0.009(3) -0.018(2)
C18 0.097(4) 0.167(5) 0.044(2) -0.031(3) 0.028(3) -0.062(4)
C19 0.050(3) 0.104(4) 0.105(4) -0.044(3) -0.011(3) 0.013(3)
C20 0.0301(18) 0.0377(16) 0.0310(15) 0.0038(13) 0.0122(14) 0.0037(14)
C21 0.0313(18) 0.0299(15) 0.0318(16) 0.0000(13) 0.0079(14) 0.0101(14)
C22 0.0304(18) 0.0298(15) 0.0315(15) 0.0045(13) 0.0123(14) 0.0075(14)
C23 0.0272(17) 0.0335(15) 0.0387(17) 0.0033(13) 0.0092(14) 0.0026(14)
C24 0.0288(18) 0.0349(15) 0.0319(15) 0.0072(13) 0.0071(14) 0.0061(14)
C25 0.0308(19) 0.0315(15) 0.0393(17) 0.0102(13) 0.0105(14) 0.0056(14)
C26 0.0319(18) 0.0235(14) 0.0381(16) -0.0002(13) 0.0098(14) 0.0066(13)
C27 0.063(3) 0.090(3) 0.055(2) 0.021(2) 0.004(2) 0.039(3)
C28 0.070(3) 0.067(3) 0.040(2) 0.0086(19) -0.004(2) -0.022(2)
C29 0.049(2) 0.077(3) 0.0375(19) 0.0146(18) 0.0112(17) 0.002(2)
C30 0.0299(18) 0.0248(14) 0.0415(17) 0.0035(13) 0.0083(14) 0.0035(13)
C31 0.0282(17) 0.0260(14) 0.0297(15) -0.0017(12) 0.0030(13) -0.0012(13)
C32 0.0263(17) 0.0267(14) 0.0309(15) -0.0027(12) 0.0026(13) -0.0001(13)
C33 0.0310(18) 0.0257(14) 0.0352(16) 0.0037(13) 0.0047(14) 0.0027(13)
C34 0.0327(18) 0.0282(14) 0.0278(15) 0.0019(12) 0.0074(13) -0.0010(13)
C35 0.0262(17) 0.0281(14) 0.0332(15) 0.0011(13) 0.0043(13) 0.0023(13)
C36 0.0256(17) 0.0254(14) 0.0329(15) 0.0006(12) 0.0000(13) 0.0004(13)
C37 0.056(3) 0.059(2) 0.0340(18) -0.0018(16) 0.0119(18) -0.0077(19)
C38 0.048(2) 0.0376(17) 0.057(2) 0.0202(16) 0.0206(18) 0.0092(16)
C39 0.0307(19) 0.0426(17) 0.0450(18) 0.0065(15) 0.0110(15) 0.0009(15)
C40 0.0246(17) 0.0315(15) 0.0373(16) 0.0063(13) 0.0033(13) 0.0035(13)
C41 0.065(3) 0.085(3) 0.090(3) 0.004(3) 0.015(3) 0.029(3)
C42 0.068(3) 0.086(3) 0.099(4) -0.014(3) 0.008(3) 0.020(3)
C43 0.071(4) 0.095(3) 0.071(3) 0.009(3) 0.020(3) -0.001(3)
C44 0.075(3) 0.074(3) 0.048(2) 0.011(2) 0.009(2) 0.034(2)
N1 0.0360(16) 0.0361(14) 0.0425(15) 0.0051(12) 0.0087(13) 0.0073(12)
N2 0.0403(17) 0.0412(15) 0.0418(15) -0.0058(13) 0.0026(13) 0.0053(13)
N3 0.0334(16) 0.0461(15) 0.0364(14) 0.0134(12) 0.0068(12) 0.0012(13)
N4 0.0366(16) 0.0322(13) 0.0330(13) 0.0034(11) 0.0079(12) 0.0048(12)
N5 0.0359(18) 0.064(2) 0.068(2) 0.0253(18) 0.0192(16) 0.0115(16)
N6 0.076(3) 0.062(2) 0.082(3) 0.017(2) -0.015(2) -0.022(2)
N7 0.062(2) 0.0422(18) 0.063(2) 0.0053(17) 0.020(2) -0.0005(17)
N8 0.079(4) 0.169(5) 0.115(4) -0.007(4) 0.007(3) 0.034(4)
N9 0.145(6) 0.219(7) 0.086(4) 0.018(4) 0.002(4) -0.089(5)
O1 0.0320(12) 0.0332(11) 0.0322(11) 0.0053(9) 0.0064(9) 0.0041(9)
O2 0.0298(13) 0.0425(12) 0.0412(13) -0.0043(10) 0.0036(11) 0.0014(11)
O3 0.0396(14) 0.0435(12) 0.0288(11) 0.0012(9) 0.0065(10) 0.0027(11)
O1W 0.099(3) 0.091(2) 0.0560(17) 0.0033(16) 0.0302(17) 0.0039(19)
O2W 0.075(2) 0.079(2) 0.094(2) 0.0041(17) 0.0206(18) 0.0248(18)
O3W 0.113(3) 0.107(2) 0.0573(17) 0.0078(17) 0.0234(18) 0.050(2)
O4 0.0384(13) 0.0317(11) 0.0393(11) 0.0087(10) 0.0140(10) 0.0063(10)
O5 0.061(2) 0.172(4) 0.077(2) 0.066(2) 0.0222(18) 0.013(2)
O6 0.120(3) 0.0616(17) 0.089(2) 0.0193(16) 0.033(2) 0.0470(19)
O7 0.073(2) 0.0517(16) 0.123(3) 0.0027(17) 0.044(2) 0.0114(15)
O8 0.156(4) 0.102(3) 0.174(4) 0.083(3) 0.007(3) 0.021(3)
O9 0.089(3) 0.102(2) 0.0659(19) 0.0057(18) 0.0076(18) -0.006(2)
O10 0.082(3) 0.123(3) 0.100(3) 0.037(2) 0.017(2) -0.013(2)
O11 0.144(6) 0.085(4) 0.139(8) -0.008(4) 0.032(5) 0.060(4)
O12 0.111(6) 0.111(7) 0.069(5) 0.038(5) -0.039(5) -0.039(5)
O13 0.100(5) 0.047(3) 0.059(3) -0.004(2) 0.014(3) 0.006(3)
O11A 0.124(16) 0.077(10) 0.111(17) -0.030(11) 0.038(14) 0.021(10)
O12A 0.077(9) 0.063(9) 0.072(12) 0.024(8) 0.017(8) 0.016(7)
O13A 0.140(16) 0.16(2) 0.070(10) -0.003(11) -0.036(10) 0.050(15)

_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
C1 O1 1.340(3) . ?
C1 C2 1.403(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.382(4) . ?
C2 C40 1.519(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.388(4) . ?
C4 N1 1.499(4) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9400 . ?
C6 C10 1.523(4) . ?
C7 N1 1.512(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 N1 1.491(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 N1 1.507(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C12 1.521(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 O2 1.351(4) . ?
C11 C16 1.398(4) . ?
C11 C12 1.400(4) . ?
C12 C13 1.376(4) . ?
C13 C14 1.384(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.382(4) . ?
C14 N2 1.504(4) . ?
C15 C16 1.389(4) . ?
C15 H15 0.9400 . ?
C16 C20 1.515(4) . ?
C17 N2 1.503(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 N2 1.461(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 N2 1.485(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 C22 1.519(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 O3 1.373(4) . ?
C21 C22 1.389(4) . ?
C21 C26 1.406(4) . ?
C22 C23 1.396(4) . ?
C23 C24 1.393(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.370(4) . ?
C24 N3 1.514(4) . ?
C25 C26 1.391(4) . ?
C25 H25 0.9400 . ?
C26 C30 1.518(4) . ?
C27 N3 1.496(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 N3 1.498(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 N3 1.498(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C32 1.511(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 O4 1.350(3) . ?
C31 C36 1.393(4) . ?
C31 C32 1.412(4) . ?
C32 C33 1.389(4) . ?
C33 C34 1.387(4) . ?
C33 H33 0.9400 . ?
C34 C35 1.384(4) . ?
C34 N4 1.504(4) . ?
C35 C36 1.392(4) . ?
C35 H35 0.9400 . ?
C36 C40 1.522(4) . ?
C37 N4 1.506(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 N4 1.502(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 N4 1.503(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 N8 1.126(7) . ?
C41 C42 1.425(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 N9 1.132(7) . ?
C43 C44 1.393(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
N5 O5 1.224(4) . ?
N5 O7 1.233(4) . ?
N5 O6 1.246(4) . ?
N6 O8 1.200(5) . ?
N6 O9 1.248(5) . ?
N6 O10 1.248(6) . ?
N7 O13A 1.12(3) . ?
N7 O12 1.175(6) . ?
N7 O11A 1.197(12) . ?
N7 O13 1.239(7) . ?
N7 O11 1.252(6) . ?
N7 O12A 1.300(13) . ?
O2 H2A 0.94(4) . ?
O3 H3A 0.86(4) . ?
O1W HW1A 0.8500 . ?
O1W HW1B 0.8499 . ?
O2W HW2A 0.8499 . ?
O2W HW2B 0.8500 . ?
O3W HW3A 0.8500 . ?
O3W HW3B 0.8500 . ?
O4 H4A 0.867(18) . ?

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
O1 C1 C2 120.7(3) . . ?
O1 C1 C6 120.0(3) . . ?
C2 C1 C6 119.3(3) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 C40 119.2(3) . . ?
C1 C2 C40 120.6(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 N1 118.4(3) . . ?
C3 C4 N1 121.6(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C10 119.0(3) . . ?
C1 C6 C10 121.4(3) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C6 113.0(2) . . ?
C12 C10 H10A 109.0 . . ?
C6 C10 H10A 109.0 . . ?
C12 C10 H10B 109.0 . . ?
C6 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O2 C11 C16 117.7(3) . . ?
O2 C11 C12 122.2(3) . . ?
C16 C11 C12 120.1(3) . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 C10 120.3(3) . . ?
C11 C12 C10 120.3(3) . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 N2 120.5(3) . . ?
C13 C14 N2 119.4(3) . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.2(3) . . ?
C15 C16 C20 120.0(3) . . ?
C11 C16 C20 120.7(3) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 C22 110.1(2) . . ?
C16 C20 H20A 109.6 . . ?
C22 C20 H20A 109.6 . . ?
C16 C20 H20B 109.6 . . ?
C22 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
O3 C21 C22 119.1(3) . . ?
O3 C21 C26 119.2(3) . . ?
C22 C21 C26 121.6(3) . . ?
C21 C22 C23 118.6(3) . . ?
C21 C22 C20 122.6(3) . . ?
C23 C22 C20 118.7(3) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 N3 120.5(3) . . ?
C23 C24 N3 118.6(3) . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 118.1(3) . . ?
C25 C26 C30 120.4(3) . . ?
C21 C26 C30 121.5(3) . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C26 113.8(2) . . ?
C32 C30 H30A 108.8 . . ?
C26 C30 H30A 108.8 . . ?
C32 C30 H30B 108.8 . . ?
C26 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
O4 C31 C36 122.2(2) . . ?
O4 C31 C32 117.8(3) . . ?
C36 C31 C32 120.1(3) . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 C30 119.8(3) . . ?
C31 C32 C30 121.2(3) . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 N4 119.4(3) . . ?
C33 C34 N4 120.6(2) . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 C40 119.2(3) . . ?
C31 C36 C40 121.2(3) . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C2 C40 C36 113.9(2) . . ?
C2 C40 H40A 108.8 . . ?
C36 C40 H40A 108.8 . . ?
C2 C40 H40B 108.8 . . ?
C36 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
N8 C41 C42 179.3(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N9 C43 C44 177.8(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C8 N1 C4 113.0(3) . . ?
C8 N1 C9 107.6(3) . . ?
C4 N1 C9 110.2(2) . . ?
C8 N1 C7 107.7(3) . . ?
C4 N1 C7 108.9(2) . . ?
C9 N1 C7 109.4(3) . . ?
C18 N2 C19 112.0(4) . . ?
C18 N2 C17 110.2(4) . . ?
C19 N2 C17 102.5(4) . . ?
C18 N2 C14 109.6(3) . . ?
C19 N2 C14 112.4(3) . . ?
C17 N2 C14 110.0(3) . . ?
C27 N3 C29 108.9(3) . . ?
C27 N3 C28 109.0(3) . . ?
C29 N3 C28 106.3(3) . . ?
C27 N3 C24 108.3(3) . . ?
C29 N3 C24 111.2(3) . . ?
C28 N3 C24 113.1(2) . . ?
C38 N4 C39 106.7(2) . . ?
C38 N4 C34 112.7(2) . . ?
C39 N4 C34 111.9(2) . . ?
C38 N4 C37 108.7(3) . . ?
C39 N4 C37 108.7(3) . . ?
C34 N4 C37 108.0(2) . . ?
O5 N5 O7 121.6(4) . . ?
O5 N5 O6 120.3(4) . . ?
O7 N5 O6 118.0(3) . . ?
O8 N6 O9 122.1(6) . . ?
O8 N6 O10 120.4(6) . . ?
O9 N6 O10 117.2(4) . . ?
O13A N7 O12 155.5(18) . . ?
O13A N7 O11A 128.6(19) . . ?
O12 N7 O11A 73.0(12) . . ?
O13A N7 O13 32.0(19) . . ?
O12 N7 O13 124.5(7) . . ?
O11A N7 O13 159.2(13) . . ?
O13A N7 O11 82.6(18) . . ?
O12 N7 O11 121.7(7) . . ?
O11A N7 O11 51.8(12) . . ?
O13 N7 O11 113.6(6) . . ?
O13A N7 O12A 115.6(16) . . ?
O12 N7 O12A 42.8(7) . . ?
O11A N7 O12A 115.4(13) . . ?
O13 N7 O12A 83.6(10) . . ?
O11 N7 O12A 155.1(10) . . ?
C11 O2 H2A 110(2) . . ?
C21 O3 H3A 109(3) . . ?
HW1A O1W HW1B 109.5 . . ?
HW2A O2W HW2B 115.9 . . ?
HW3A O3W HW3B 116.7 . . ?
C31 O4 H4A 110(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
O1 C1 C2 C3 176.5(2) . . . . ?
C6 C1 C2 C3 -2.6(4) . . . . ?
O1 C1 C2 C40 -2.6(4) . . . . ?
C6 C1 C2 C40 178.4(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C40 C2 C3 C4 179.8(3) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C2 C3 C4 N1 -178.0(3) . . . . ?
C3 C4 C5 C6 -2.6(4) . . . . ?
N1 C4 C5 C6 177.3(2) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C4 C5 C6 C10 -178.4(3) . . . . ?
O1 C1 C6 C5 -177.2(2) . . . . ?
C2 C1 C6 C5 1.9(4) . . . . ?
O1 C1 C6 C10 1.9(4) . . . . ?
C2 C1 C6 C10 -179.0(2) . . . . ?
C5 C6 C10 C12 89.9(3) . . . . ?
C1 C6 C10 C12 -89.2(3) . . . . ?
O2 C11 C12 C13 -177.2(2) . . . . ?
C16 C11 C12 C13 1.6(4) . . . . ?
O2 C11 C12 C10 3.7(4) . . . . ?
C16 C11 C12 C10 -177.5(2) . . . . ?
C6 C10 C12 C13 -95.0(3) . . . . ?
C6 C10 C12 C11 84.1(3) . . . . ?
C11 C12 C13 C14 1.2(4) . . . . ?
C10 C12 C13 C14 -179.7(3) . . . . ?
C12 C13 C14 C15 -2.4(4) . . . . ?
C12 C13 C14 N2 179.1(3) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
N2 C14 C15 C16 179.2(2) . . . . ?
C14 C15 C16 C11 2.1(4) . . . . ?
C14 C15 C16 C20 -174.7(3) . . . . ?
O2 C11 C16 C15 175.6(2) . . . . ?
C12 C11 C16 C15 -3.2(4) . . . . ?
O2 C11 C16 C20 -7.7(4) . . . . ?
C12 C11 C16 C20 173.5(2) . . . . ?
C15 C16 C20 C22 93.1(3) . . . . ?
C11 C16 C20 C22 -83.6(3) . . . . ?
O3 C21 C22 C23 -177.5(3) . . . . ?
C26 C21 C22 C23 1.9(4) . . . . ?
O3 C21 C22 C20 5.7(4) . . . . ?
C26 C21 C22 C20 -174.9(3) . . . . ?
C16 C20 C22 C21 101.3(3) . . . . ?
C16 C20 C22 C23 -75.4(3) . . . . ?
C21 C22 C23 C24 -1.4(4) . . . . ?
C20 C22 C23 C24 175.4(3) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C22 C23 C24 N3 177.4(3) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
N3 C24 C25 C26 -177.4(3) . . . . ?
C24 C25 C26 C21 1.5(4) . . . . ?
C24 C25 C26 C30 -177.8(3) . . . . ?
O3 C21 C26 C25 177.5(2) . . . . ?
C22 C21 C26 C25 -1.9(4) . . . . ?
O3 C21 C26 C30 -3.3(4) . . . . ?
C22 C21 C26 C30 177.3(2) . . . . ?
C25 C26 C30 C32 80.6(3) . . . . ?
C21 C26 C30 C32 -98.6(3) . . . . ?
O4 C31 C32 C33 -175.5(3) . . . . ?
C36 C31 C32 C33 3.9(4) . . . . ?
O4 C31 C32 C30 3.6(4) . . . . ?
C36 C31 C32 C30 -177.0(3) . . . . ?
C26 C30 C32 C33 -107.9(3) . . . . ?
C26 C30 C32 C31 73.0(4) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
C30 C32 C33 C34 179.5(3) . . . . ?
C32 C33 C34 C35 -2.1(4) . . . . ?
C32 C33 C34 N4 -179.8(3) . . . . ?
C33 C34 C35 C36 3.0(4) . . . . ?
N4 C34 C35 C36 -179.2(3) . . . . ?
C34 C35 C36 C31 -0.5(4) . . . . ?
C34 C35 C36 C40 177.8(3) . . . . ?
O4 C31 C36 C35 176.4(3) . . . . ?
C32 C31 C36 C35 -3.0(4) . . . . ?
O4 C31 C36 C40 -1.9(4) . . . . ?
C32 C31 C36 C40 178.7(3) . . . . ?
C3 C2 C40 C36 -88.2(3) . . . . ?
C1 C2 C40 C36 90.8(3) . . . . ?
C35 C36 C40 C2 104.7(3) . . . . ?
C31 C36 C40 C2 -77.0(4) . . . . ?
C5 C4 N1 C8 174.9(3) . . . . ?
C3 C4 N1 C8 -5.2(4) . . . . ?
C5 C4 N1 C9 54.5(4) . . . . ?
C3 C4 N1 C9 -125.6(3) . . . . ?
C5 C4 N1 C7 -65.5(3) . . . . ?
C3 C4 N1 C7 114.4(3) . . . . ?
C15 C14 N2 C18 -107.5(4) . . . . ?
C13 C14 N2 C18 70.9(4) . . . . ?
C15 C14 N2 C19 17.6(4) . . . . ?
C13 C14 N2 C19 -163.9(4) . . . . ?
C15 C14 N2 C17 131.2(4) . . . . ?
C13 C14 N2 C17 -50.4(4) . . . . ?
C25 C24 N3 C27 86.2(4) . . . . ?
C23 C24 N3 C27 -90.2(3) . . . . ?
C25 C24 N3 C29 -33.4(4) . . . . ?
C23 C24 N3 C29 150.2(3) . . . . ?
C25 C24 N3 C28 -153.0(3) . . . . ?
C23 C24 N3 C28 30.6(4) . . . . ?
C35 C34 N4 C38 161.0(3) . . . . ?
C33 C34 N4 C38 -21.3(4) . . . . ?
C35 C34 N4 C39 40.7(4) . . . . ?
C33 C34 N4 C39 -141.6(3) . . . . ?
C35 C34 N4 C37 -79.0(3) . . . . ?
C33 C34 N4 C37 98.8(3) . . . . ?

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
O1W HW1A O2W 0.85 1.93 2.768(4) 168.2 .
O2 H2A O1 0.94(4) 1.62(4) 2.553(3) 171(4) .
O2W HW2A O3W 0.85 1.90 2.738(5) 169.7 .
O3 H3A O4 0.86(4) 1.83(4) 2.661(3) 163(4) .
O4 H4A O1 0.867(18) 1.62(2) 2.462(3) 164(4) .
O3W HW3A O6 0.85 1.98 2.810(4) 165.5 .
O3W HW3B O9 0.85 2.01 2.825(5) 161.4 .
C8 H8A O8 0.97 2.42 3.330(6) 156.8 .
C39 H39B O6 0.97 2.39 3.306(4) 158.0 .
C39 H39C O1W 0.97 2.44 3.356(4) 157.8 .
O1W HW1B O10 0.85 1.98 2.819(5) 170.5 2_556
C9 H9A O1 0.97 2.33 3.260(4) 160.9 2_565
C9 H9B O12 0.97 2.48 3.434(9) 168.6 2_566
C18 H18B O11 0.97 2.52 3.450(10) 159.8 2_566
C18 H18C O10 0.97 2.58 3.506(7) 160.2 2_666
C19 H19A O7 0.97 2.51 3.390(6) 150.4 1_655
C19 H19B O9 0.97 2.42 3.360(6) 163.4 2_666
C19 H19C O2 0.97 2.59 3.487(6) 154.4 2_665
C28 H28B O7 0.97 2.44 3.339(5) 154.5 1_655
C29 H29A O13 0.97 2.46 3.371(7) 156.6 2_556
C38 H38A O2W 0.97 2.46 3.405(5) 165.9 2_556
C39 H39A O3 0.97 2.43 3.381(4) 166.1 2

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.058