# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Amit Basak'
'Kumar Biradha'
'Moumita Kar'
'Debarati Mitra'

_publ_contact_author_name        'Amit Basak'
_publ_contact_author_address     
;
Chemistry
IIT
IIT Kharagpur
Kharagpur
West Bengal
721302
INDIA
;

_publ_contact_author_email       ABSK@CHEM.IITKGP.ERNET.IN

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Design, Synthesis and DNA-Cleaving Efficiency of
Photoswitchable Dimeric Azobenzene Based C2-Symmetric Enediynes
;

data_kk1
_database_code_depnum_ccdc_archive 'CCDC 676458'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 N4 O8'
_chemical_formula_weight         708.79

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   P1
_chemical_absolute_configuration syn

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   9.0546(18)
_cell_length_b                   10.325(2)
_cell_length_c                   22.378(5)
_cell_angle_alpha                80.108(6)
_cell_angle_beta                 81.866(6)
_cell_angle_gamma                65.132(5)
_cell_volume                     1864.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.9868
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'Bruker-APEX-2 CCD AREA DETECTOR'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23961
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.93
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11454
_reflns_number_gt                7218
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER AXS SMART'
_computing_cell_refinement       'BRUKER AXS SMART'
_computing_data_reduction        'BRUKER AXS SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0993P)^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   0.00
_refine_ls_number_reflns         11454
_refine_ls_number_parameters     937
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1661
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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
N1A N 0.3792(3) -1.1294(3) 0.73847(11) 0.0409(6) Uani 1 1 d . . .
N2A N 0.4750(3) -1.0734(3) 0.71536(12) 0.0426(7) Uani 1 1 d . . .
C1A C 0.5672(4) -1.0565(3) 0.75773(13) 0.0371(7) Uani 1 1 d . . .
C2A C 0.6719(4) -0.9890(3) 0.73461(13) 0.0385(8) Uani 1 1 d . . .
C3A C 0.7657(4) -0.9710(4) 0.77435(16) 0.0488(9) Uani 1 1 d . . .
H3A H 0.8342 -0.9242 0.7597 0.059 Uiso 1 1 calc R . .
C4A C 0.7570(5) -1.0222(4) 0.83493(16) 0.0538(10) Uani 1 1 d . . .
H4A H 0.8206 -1.0104 0.8610 0.065 Uiso 1 1 calc R . .
C5A C 0.6563(5) -1.0905(5) 0.85768(15) 0.0562(10) Uani 1 1 d . . .
H5A H 0.6524 -1.1254 0.8988 0.067 Uiso 1 1 calc R . .
C6A C 0.5615(4) -1.1070(4) 0.81966(15) 0.0510(9) Uani 1 1 d . . .
H6A H 0.4923 -1.1526 0.8353 0.061 Uiso 1 1 calc R . .
C7A C 0.2870(4) -1.1451(3) 0.69625(13) 0.0360(7) Uani 1 1 d . . .
C8A C 0.2928(4) -1.0953(4) 0.63475(14) 0.0450(8) Uani 1 1 d . . .
H8A H 0.3606 -1.0483 0.6192 0.054 Uiso 1 1 calc R . .
C9A C 0.1990(5) -1.1145(4) 0.59616(15) 0.0511(9) Uani 1 1 d . . .
H9A H 0.2033 -1.0798 0.5550 0.061 Uiso 1 1 calc R . .
C10A C 0.0993(5) -1.1849(4) 0.61860(15) 0.0502(9) Uani 1 1 d . . .
H10A H 0.0378 -1.1991 0.5925 0.060 Uiso 1 1 calc R . .
C11A C 0.0903(4) -1.2346(4) 0.68004(15) 0.0457(8) Uani 1 1 d . . .
H11A H 0.0216 -1.2809 0.6952 0.055 Uiso 1 1 calc R . .
C12A C 0.1841(4) -1.2154(3) 0.71893(13) 0.0361(7) Uani 1 1 d . . .
N1B N 0.6538(3) -0.8582(3) 0.55593(12) 0.0445(7) Uani 1 1 d . . .
H1B H 0.6415 -0.9343 0.5735 0.053 Uiso 1 1 calc R . .
O1B O 0.6745(3) -0.9450(3) 0.67372(10) 0.0492(6) Uani 1 1 d . . .
O2B O 0.7660(4) -0.7022(3) 0.55992(12) 0.0663(8) Uani 1 1 d . . .
O3B O 0.4388(3) -0.9406(3) 0.52287(11) 0.0607(7) Uani 1 1 d . . .
O4B O 0.3802(3) -0.7778(3) 0.44130(12) 0.0630(8) Uani 1 1 d . . .
C1B C 0.7632(4) -0.8591(4) 0.64952(15) 0.0437(8) Uani 1 1 d . . .
H1B1 H 0.8793 -0.9169 0.6518 0.052 Uiso 1 1 calc . . .
H1B2 H 0.7322 -0.7802 0.6733 0.052 Uiso 1 1 calc . . .
C2B C 0.7273(4) -0.8009(4) 0.58440(15) 0.0443(8) Uani 1 1 d . . .
C3B C 0.5946(4) -0.7964(4) 0.49664(14) 0.0451(8) Uani 1 1 d . . .
H3B H 0.5447 -0.6914 0.4953 0.054 Uiso 1 1 calc R . .
C4B C 0.4629(4) -0.8461(4) 0.49026(14) 0.0417(8) Uani 1 1 d . . .
C5B C 0.2641(6) -0.8308(6) 0.4278(2) 0.0774(13) Uani 1 1 d . . .
H5B1 H 0.1601 -0.7850 0.4505 0.093 Uiso 1 1 calc . . .
H5B2 H 0.3043 -0.9338 0.4399 0.093 Uiso 1 1 calc . . .
C6B C 0.2425(5) -0.7990(5) 0.36245(18) 0.0587(10) Uani 1 1 d . . .
C7B C 0.0907(6) -0.7194(5) 0.34237(19) 0.0747(13) Uani 1 1 d . . .
H7B H 0.0026 -0.6847 0.3708 0.090 Uiso 1 1 calc R . .
C8B C 0.0631(7) -0.6887(6) 0.2816(2) 0.0984(17) Uani 1 1 d . . .
H8B H -0.0415 -0.6354 0.2689 0.118 Uiso 1 1 calc R . .
C9B C 0.1960(9) -0.7399(7) 0.2403(2) 0.0972(17) Uani 1 1 d . . .
H9B H 0.1808 -0.7204 0.1990 0.117 Uiso 1 1 calc R . .
C10B C 0.3462(8) -0.8168(7) 0.2585(3) 0.0986(17) Uani 1 1 d . . .
H10B H 0.4345 -0.8493 0.2299 0.118 Uiso 1 1 calc R . .
C11B C 0.3704(6) -0.8479(5) 0.3194(2) 0.0799(13) Uani 1 1 d . . .
H11B H 0.4751 -0.9030 0.3316 0.096 Uiso 1 1 calc R . .
C12B C 0.7293(5) -0.8365(5) 0.44418(16) 0.0604(11) Uani 1 1 d . . .
H12B H 0.8240 -0.8292 0.4574 0.072 Uiso 1 1 calc R . .
C13B C 0.6800(6) -0.7290(6) 0.38688(18) 0.0786(14) Uani 1 1 d . . .
H13A H 0.6464 -0.6332 0.3967 0.118 Uiso 1 1 calc R . .
H13B H 0.5912 -0.7364 0.3709 0.118 Uiso 1 1 calc R . .
H13C H 0.7714 -0.7498 0.3570 0.118 Uiso 1 1 calc R . .
C14B C 0.7852(5) -0.9880(5) 0.4309(2) 0.0756(13) Uani 1 1 d . . .
H14A H 0.8694 -1.0062 0.3981 0.113 Uiso 1 1 calc R . .
H14B H 0.6948 -1.0013 0.4194 0.113 Uiso 1 1 calc R . .
H14C H 0.8273 -1.0534 0.4665 0.113 Uiso 1 1 calc R . .
N1C N 0.1505(4) -1.3202(3) 0.90211(11) 0.0437(7) Uani 1 1 d . . .
H1C H 0.1682 -1.2465 0.8848 0.052 Uiso 1 1 calc R . .
O1C O 0.1805(3) -1.2600(3) 0.78023(9) 0.0457(6) Uani 1 1 d . . .
O2C O 0.0929(3) -1.5052(3) 0.89174(10) 0.0576(7) Uani 1 1 d . . .
O3C O -0.1302(4) -1.2280(4) 0.98412(12) 0.0749(9) Uani 1 1 d . . .
O4C O -0.0114(4) -1.4447(3) 1.03701(11) 0.0678(8) Uani 1 1 d . . .
C1C C 0.0929(4) -1.3464(4) 0.80219(13) 0.0389(8) Uani 1 1 d . . .
H1C1 H 0.1323 -1.4286 0.7798 0.047 Uiso 1 1 calc . . .
H1C2 H -0.0221 -1.2911 0.7962 0.047 Uiso 1 1 calc . . .
C2C C 0.1150(4) -1.3977(4) 0.86946(14) 0.0407(8) Uani 1 1 d . . .
C3C C 0.1594(4) -1.3608(3) 0.96722(14) 0.0430(8) Uani 1 1 d . . .
H3C H 0.2281 -1.4639 0.9747 0.052 Uiso 1 1 calc R . .
C4C C -0.0116(5) -1.3348(4) 0.99585(15) 0.0522(9) Uani 1 1 d . . .
C5C C -0.1713(7) -1.4329(6) 1.0647(2) 0.0889(15) Uani 1 1 d . . .
H5C1 H -0.1670 -1.5282 1.0797 0.107 Uiso 1 1 calc . . .
H5C2 H -0.2505 -1.3894 1.0344 0.107 Uiso 1 1 calc . . .
C6C C -0.2248(6) -1.3426(5) 1.1168(2) 0.0713(12) Uani 1 1 d . . .
C7C C -0.1285(7) -1.3740(6) 1.1649(2) 0.109(2) Uani 1 1 d . . .
H7C H -0.0262 -1.4502 1.1645 0.131 Uiso 1 1 calc R . .
C8C C -0.1812(9) -1.2950(8) 1.2130(2) 0.119(2) Uani 1 1 d . . .
H8C H -0.1153 -1.3177 1.2449 0.143 Uiso 1 1 calc R . .
C9C C -0.3301(8) -1.1835(7) 1.2137(2) 0.106(2) Uani 1 1 d . . .
H9C H -0.3681 -1.1317 1.2469 0.127 Uiso 1 1 calc R . .
C10C C -0.4216(7) -1.1481(7) 1.1675(3) 0.108(2) Uani 1 1 d . . .
H10C H -0.5217 -1.0691 1.1677 0.130 Uiso 1 1 calc R . .
C11C C -0.3694(6) -1.2282(7) 1.1183(2) 0.0957(17) Uani 1 1 d . . .
H11C H -0.4354 -1.2021 1.0862 0.115 Uiso 1 1 calc R . .
C12C C 0.2351(5) -1.2794(4) 0.99445(15) 0.0498(9) Uani 1 1 d . . .
H12C H 0.1703 -1.1763 0.9839 0.060 Uiso 1 1 calc R . .
C13C C 0.4084(6) -1.3117(6) 0.9673(2) 0.0807(13) Uani 1 1 d . . .
H13D H 0.4524 -1.2579 0.9847 0.121 Uiso 1 1 calc R . .
H13E H 0.4081 -1.2850 0.9240 0.121 Uiso 1 1 calc R . .
H13F H 0.4745 -1.4127 0.9760 0.121 Uiso 1 1 calc R . .
C14C C 0.2288(7) -1.3104(5) 1.06379(17) 0.0784(13) Uani 1 1 d . . .
H14D H 0.2756 -1.2563 1.0794 0.118 Uiso 1 1 calc R . .
H14E H 0.2894 -1.4112 1.0756 0.118 Uiso 1 1 calc R . .
H14F H 0.1173 -1.2830 1.0800 0.118 Uiso 1 1 calc R . .
N1D N -0.6228(3) -0.6277(3) 0.73760(11) 0.0407(6) Uani 1 1 d . . .
N2D N -0.5211(3) -0.5784(3) 0.71538(11) 0.0418(7) Uani 1 1 d . . .
C1D C -0.7125(4) -0.6448(3) 0.69519(13) 0.0363(7) Uani 1 1 d . . .
C2D C -0.7036(4) -0.5958(4) 0.63310(14) 0.0419(8) Uani 1 1 d . . .
H2D H -0.6356 -0.5488 0.6180 0.050 Uiso 1 1 calc R . .
C3D C -0.7942(4) -0.6163(4) 0.59416(14) 0.0467(9) Uani 1 1 d . . .
H3D H -0.7864 -0.5840 0.5529 0.056 Uiso 1 1 calc R . .
C4D C -0.8964(4) -0.6846(4) 0.61621(15) 0.0481(9) Uani 1 1 d . . .
H4D H -0.9571 -0.6988 0.5898 0.058 Uiso 1 1 calc R . .
C5D C -0.9089(4) -0.7323(4) 0.67814(15) 0.0447(8) Uani 1 1 d . . .
H5D H -0.9791 -0.7772 0.6930 0.054 Uiso 1 1 calc R . .
C6D C -0.8173(4) -0.7132(3) 0.71735(13) 0.0366(7) Uani 1 1 d . . .
C7D C -0.4325(4) -0.5599(4) 0.75827(14) 0.0379(8) Uani 1 1 d . . .
C8D C -0.3290(4) -0.4913(4) 0.73574(13) 0.0385(8) Uani 1 1 d . . .
C9D C -0.2380(4) -0.4712(4) 0.77607(16) 0.0480(9) Uani 1 1 d . . .
H9D H -0.1703 -0.4235 0.7618 0.058 Uiso 1 1 calc R . .
C10D C -0.2485(4) -0.5220(4) 0.83673(15) 0.0523(10) Uani 1 1 d . . .
H10D H -0.1869 -0.5090 0.8632 0.063 Uiso 1 1 calc R . .
C11D C -0.3488(5) -0.5916(4) 0.85881(15) 0.0550(10) Uani 1 1 d . . .
H11D H -0.3545 -0.6260 0.8999 0.066 Uiso 1 1 calc R . .
C12D C -0.4405(4) -0.6103(4) 0.81995(15) 0.0498(9) Uani 1 1 d . . .
H12D H -0.5088 -0.6571 0.8349 0.060 Uiso 1 1 calc R . .
N1E N -0.3323(3) -0.3698(3) 0.55566(11) 0.0426(7) Uani 1 1 d . . .
H1E H -0.3521 -0.4414 0.5745 0.051 Uiso 1 1 calc R . .
O1E O -0.3248(3) -0.4475(3) 0.67475(9) 0.0500(6) Uani 1 1 d . . .
O2E O -0.2283(4) -0.2076(3) 0.56149(11) 0.0638(7) Uani 1 1 d . . .
O3E O -0.5690(3) -0.4217(3) 0.50802(14) 0.0726(8) Uani 1 1 d . . .
O4E O -0.6210(3) -0.2133(4) 0.44908(12) 0.0688(8) Uani 1 1 d . . .
C1E C -0.2383(4) -0.3604(4) 0.65112(15) 0.0423(8) Uani 1 1 d . . .
H1E1 H -0.1224 -0.4163 0.6551 0.051 Uiso 1 1 calc . . .
H1E2 H -0.2739 -0.2798 0.6742 0.051 Uiso 1 1 calc . . .
C2E C -0.2677(4) -0.3058(4) 0.58540(15) 0.0414(8) Uani 1 1 d . . .
C3E C -0.3696(4) -0.3211(4) 0.49264(15) 0.0445(8) Uani 1 1 d . . .
H3E H -0.3810 -0.2213 0.4827 0.053 Uiso 1 1 calc R . .
C4E C -0.5312(4) -0.3268(4) 0.48524(15) 0.0475(9) Uani 1 1 d . . .
C5E C -0.7770(5) -0.2055(7) 0.4344(2) 0.0898(16) Uani 1 1 d . . .
H5E1 H -0.8591 -0.1081 0.4359 0.108 Uiso 1 1 calc . . .
H5E2 H -0.8114 -0.2689 0.4646 0.108 Uiso 1 1 calc . . .
C6E C -0.7640(5) -0.2479(6) 0.3724(2) 0.0660(11) Uani 1 1 d . . .
C7E C -0.7273(6) -0.3823(6) 0.3649(3) 0.0829(14) Uani 1 1 d . . .
H7E H -0.7072 -0.4528 0.3984 0.099 Uiso 1 1 calc R . .
C8E C -0.7187(7) -0.4183(7) 0.3087(4) 0.1128(19) Uani 1 1 d . . .
H8E H -0.6919 -0.5136 0.3039 0.135 Uiso 1 1 calc R . .
C9E C -0.7490(9) -0.3164(11) 0.2589(3) 0.123(3) Uani 1 1 d . . .
H9E H -0.7444 -0.3411 0.2204 0.148 Uiso 1 1 calc R . .
C10E C -0.7855(8) -0.1794(9) 0.2665(3) 0.113(2) Uani 1 1 d . . .
H10E H -0.8062 -0.1083 0.2332 0.135 Uiso 1 1 calc R . .
C11E C -0.7919(6) -0.1454(6) 0.3234(2) 0.0889(15) Uani 1 1 d . . .
H11E H -0.8156 -0.0511 0.3287 0.107 Uiso 1 1 calc R . .
C12E C -0.2363(4) -0.4147(5) 0.44708(15) 0.0508(9) Uani 1 1 d . . .
H12E H -0.2359 -0.5112 0.4536 0.061 Uiso 1 1 calc R . .
C13E C -0.0688(6) -0.4281(6) 0.4577(2) 0.0928(16) Uani 1 1 d . . .
H13G H -0.0453 -0.4689 0.4989 0.139 Uiso 1 1 calc R . .
H13H H -0.0665 -0.3346 0.4504 0.139 Uiso 1 1 calc R . .
H13I H 0.0116 -0.4893 0.4304 0.139 Uiso 1 1 calc R . .
C14E C -0.2755(6) -0.3500(6) 0.38193(18) 0.0856(15) Uani 1 1 d . . .
H14G H -0.1938 -0.4093 0.3544 0.128 Uiso 1 1 calc R . .
H14H H -0.2770 -0.2551 0.3749 0.128 Uiso 1 1 calc R . .
H14I H -0.3805 -0.3447 0.3754 0.128 Uiso 1 1 calc R . .
N1F N -0.8571(3) -0.8180(3) 0.90176(11) 0.0427(7) Uani 1 1 d . . .
H1F H -0.8400 -0.7433 0.8853 0.051 Uiso 1 1 calc R . .
O1F O -0.8233(3) -0.7557(3) 0.77897(9) 0.0449(6) Uani 1 1 d . . .
O2F O -0.9082(3) -1.0045(3) 0.88897(10) 0.0564(7) Uani 1 1 d . . .
O3F O -1.1406(4) -0.7260(3) 0.98294(12) 0.0739(9) Uani 1 1 d . . .
O4F O -1.0255(3) -0.9451(3) 1.03489(11) 0.0592(7) Uani 1 1 d . . .
C1F C -0.9109(4) -0.8432(3) 0.80079(13) 0.0384(8) Uani 1 1 d . . .
H1F1 H -0.8709 -0.9251 0.7781 0.046 Uiso 1 1 calc . . .
H1F2 H -1.0258 -0.7882 0.7947 0.046 Uiso 1 1 calc . . .
C2F C -0.8895(4) -0.8955(4) 0.86797(14) 0.0382(8) Uani 1 1 d . . .
C3F C -0.8510(4) -0.8612(4) 0.96676(13) 0.0429(8) Uani 1 1 d . . .
H3F H -0.7837 -0.9647 0.9738 0.052 Uiso 1 1 calc R . .
C4F C -1.0230(5) -0.8337(4) 0.99475(14) 0.0490(9) Uani 1 1 d . . .
C5F C -1.1855(6) -0.9323(5) 1.0631(2) 0.0725(12) Uani 1 1 d . . .
H5F1 H -1.1826 -1.0276 1.0771 0.087 Uiso 1 1 calc . . .
H5F2 H -1.2657 -0.8859 1.0332 0.087 Uiso 1 1 calc . . .
C6F C -1.2357(5) -0.8460(5) 1.11616(18) 0.0619(11) Uani 1 1 d . . .
C7F C -1.1600(6) -0.9039(6) 1.1699(2) 0.0901(16) Uani 1 1 d . . .
H7F H -1.0788 -0.9969 1.1736 0.108 Uiso 1 1 calc R . .
C8F C -1.2040(8) -0.8248(8) 1.2175(2) 0.1047(19) Uani 1 1 d . . .
H8F H -1.1529 -0.8650 1.2535 0.126 Uiso 1 1 calc R . .
C9F C -1.3225(7) -0.6867(8) 1.2131(2) 0.0968(17) Uani 1 1 d . . .
H9F H -1.3509 -0.6337 1.2457 0.116 Uiso 1 1 calc R . .
C10F C -1.3967(7) -0.6295(6) 1.1615(2) 0.0919(16) Uani 1 1 d . . .
H10F H -1.4764 -0.5358 1.1581 0.110 Uiso 1 1 calc R . .
C11F C -1.3551(6) -0.7099(6) 1.11215(19) 0.0773(14) Uani 1 1 d . . .
H11F H -1.4092 -0.6700 1.0768 0.093 Uiso 1 1 calc R . .
C12F C -0.7742(5) -0.7822(4) 0.99577(15) 0.0516(9) Uani 1 1 d . . .
H12F H -0.8390 -0.6787 0.9867 0.062 Uiso 1 1 calc R . .
C13F C -0.6003(6) -0.8140(6) 0.9687(2) 0.0817(14) Uani 1 1 d . . .
H13J H -0.6003 -0.7884 0.9254 0.123 Uiso 1 1 calc R . .
H13K H -0.5335 -0.9147 0.9779 0.123 Uiso 1 1 calc R . .
H13L H -0.5575 -0.7589 0.9858 0.123 Uiso 1 1 calc R . .
C14F C -0.7796(7) -0.8203(6) 1.06472(17) 0.0807(14) Uani 1 1 d . . .
H14J H -0.7329 -0.7684 1.0819 0.121 Uiso 1 1 calc R . .
H14K H -0.7185 -0.9218 1.0748 0.121 Uiso 1 1 calc R . .
H14L H -0.8909 -0.7946 1.0809 0.121 Uiso 1 1 calc R . .

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
N1A 0.0455(16) 0.0498(17) 0.0401(14) -0.0050(12) -0.0011(12) -0.0326(14)
N2A 0.0418(16) 0.0540(18) 0.0408(15) -0.0076(12) -0.0021(12) -0.0275(14)
C1A 0.0384(18) 0.0413(19) 0.0366(17) -0.0078(14) -0.0045(14) -0.0194(15)
C2A 0.0380(18) 0.045(2) 0.0378(17) -0.0068(15) -0.0057(14) -0.0207(16)
C3A 0.052(2) 0.056(2) 0.053(2) -0.0061(17) -0.0141(17) -0.0332(19)
C4A 0.057(2) 0.065(3) 0.049(2) -0.0138(18) -0.0160(18) -0.028(2)
C5A 0.064(2) 0.075(3) 0.0337(19) -0.0056(17) -0.0094(18) -0.031(2)
C6A 0.052(2) 0.065(3) 0.0411(19) -0.0045(17) -0.0019(16) -0.0298(19)
C7A 0.0356(17) 0.0401(19) 0.0373(17) -0.0084(14) 0.0000(14) -0.0196(15)
C8A 0.051(2) 0.052(2) 0.0416(18) -0.0067(15) 0.0047(16) -0.0325(18)
C9A 0.064(2) 0.063(2) 0.0346(18) -0.0039(16) -0.0048(17) -0.035(2)
C10A 0.058(2) 0.065(2) 0.0419(19) -0.0082(17) -0.0071(16) -0.038(2)
C11A 0.048(2) 0.057(2) 0.0451(19) -0.0062(16) -0.0014(16) -0.0351(18)
C12A 0.0394(18) 0.0408(19) 0.0327(16) -0.0055(14) 0.0008(14) -0.0216(15)
N1B 0.0520(18) 0.0472(17) 0.0465(15) 0.0034(13) -0.0135(13) -0.0324(14)
O1B 0.0570(15) 0.0706(17) 0.0419(13) -0.0012(11) -0.0071(11) -0.0483(14)
O2B 0.089(2) 0.0627(18) 0.0679(17) 0.0129(14) -0.0227(15) -0.0539(17)
O3B 0.0661(17) 0.0774(19) 0.0548(15) 0.0120(13) -0.0125(13) -0.0501(15)
O4B 0.0632(17) 0.0674(18) 0.0701(17) 0.0194(14) -0.0292(14) -0.0409(15)
C1B 0.042(2) 0.047(2) 0.052(2) -0.0070(16) -0.0050(16) -0.0278(17)
C2B 0.044(2) 0.041(2) 0.053(2) -0.0032(16) -0.0051(16) -0.0225(17)
C3B 0.056(2) 0.045(2) 0.0429(18) 0.0023(15) -0.0097(16) -0.0300(18)
C4B 0.0434(19) 0.047(2) 0.0364(17) 0.0000(15) -0.0051(15) -0.0218(16)
C5B 0.070(3) 0.096(3) 0.084(3) 0.017(3) -0.035(2) -0.053(3)
C6B 0.058(2) 0.066(3) 0.064(2) 0.002(2) -0.021(2) -0.034(2)
C7B 0.070(3) 0.091(3) 0.066(3) -0.009(2) -0.019(2) -0.031(3)
C8B 0.096(4) 0.106(4) 0.084(4) -0.006(3) -0.039(3) -0.026(3)
C9B 0.118(5) 0.115(5) 0.062(3) -0.013(3) -0.020(3) -0.046(4)
C10B 0.096(4) 0.102(4) 0.100(4) -0.033(3) -0.005(3) -0.035(3)
C11B 0.072(3) 0.080(3) 0.082(3) -0.008(2) -0.019(3) -0.021(3)
C12B 0.050(2) 0.095(3) 0.046(2) 0.002(2) -0.0024(17) -0.044(2)
C13B 0.092(3) 0.109(4) 0.056(2) 0.007(2) -0.007(2) -0.068(3)
C14B 0.061(3) 0.077(3) 0.075(3) -0.009(2) 0.008(2) -0.019(2)
N1C 0.0675(19) 0.0404(16) 0.0362(14) 0.0012(12) -0.0041(13) -0.0366(15)
O1C 0.0623(15) 0.0632(16) 0.0339(11) -0.0009(10) -0.0053(10) -0.0485(13)
O2C 0.091(2) 0.0497(16) 0.0512(14) 0.0022(12) -0.0106(13) -0.0489(15)
O3C 0.0673(19) 0.082(2) 0.0640(17) 0.0037(15) -0.0071(14) -0.0236(17)
O4C 0.089(2) 0.0566(16) 0.0607(16) -0.0061(12) 0.0211(14) -0.0417(15)
C1C 0.049(2) 0.0432(19) 0.0361(16) -0.0072(14) 0.0005(14) -0.0305(17)
C2C 0.048(2) 0.042(2) 0.0393(17) -0.0073(15) 0.0015(15) -0.0251(17)
C3C 0.058(2) 0.0347(18) 0.0397(17) -0.0003(14) -0.0046(16) -0.0231(17)
C4C 0.076(3) 0.054(2) 0.0343(17) -0.0040(16) -0.0045(18) -0.034(2)
C5C 0.104(4) 0.086(3) 0.093(3) -0.021(3) 0.036(3) -0.064(3)
C6C 0.084(3) 0.068(3) 0.063(3) -0.004(2) 0.019(2) -0.041(3)
C7C 0.106(4) 0.101(4) 0.064(3) 0.009(3) -0.002(3) 0.005(3)
C8C 0.143(6) 0.134(6) 0.047(3) -0.004(3) -0.012(3) -0.025(5)
C9C 0.114(5) 0.115(5) 0.066(3) -0.025(3) 0.008(3) -0.023(4)
C10C 0.085(4) 0.104(5) 0.107(4) -0.029(4) 0.003(3) -0.008(3)
C11C 0.074(3) 0.119(5) 0.091(4) -0.028(3) -0.004(3) -0.032(3)
C12C 0.065(2) 0.044(2) 0.0464(19) -0.0011(15) -0.0161(17) -0.0270(18)
C13C 0.090(3) 0.097(4) 0.072(3) -0.005(2) -0.018(2) -0.052(3)
C14C 0.112(4) 0.092(3) 0.047(2) -0.005(2) -0.020(2) -0.054(3)
N1D 0.0400(15) 0.0534(18) 0.0382(14) -0.0044(12) -0.0017(12) -0.0292(14)
N2D 0.0400(15) 0.0553(18) 0.0386(14) -0.0037(12) -0.0029(12) -0.0285(14)
C1D 0.0354(17) 0.0387(19) 0.0378(17) -0.0061(14) 0.0003(14) -0.0184(15)
C2D 0.0427(19) 0.051(2) 0.0411(18) -0.0020(15) -0.0012(15) -0.0294(17)
C3D 0.050(2) 0.062(2) 0.0331(17) -0.0018(15) -0.0047(15) -0.0296(18)
C4D 0.050(2) 0.061(2) 0.0406(19) -0.0075(16) -0.0139(16) -0.0250(18)
C5D 0.041(2) 0.055(2) 0.0468(19) -0.0067(16) -0.0086(16) -0.0269(17)
C6D 0.0391(18) 0.0402(19) 0.0368(17) -0.0056(14) -0.0008(14) -0.0223(15)
C7D 0.0337(17) 0.045(2) 0.0396(17) -0.0084(14) -0.0052(14) -0.0183(15)
C8D 0.0378(18) 0.047(2) 0.0372(17) -0.0106(15) -0.0049(14) -0.0210(16)
C9D 0.051(2) 0.056(2) 0.051(2) -0.0106(17) -0.0102(17) -0.0317(19)
C10D 0.054(2) 0.065(3) 0.043(2) -0.0131(17) -0.0150(17) -0.024(2)
C11D 0.063(2) 0.069(3) 0.0367(19) -0.0019(17) -0.0073(18) -0.031(2)
C12D 0.050(2) 0.065(3) 0.0406(19) -0.0026(17) -0.0034(16) -0.0312(19)
N1E 0.0463(17) 0.0503(17) 0.0399(14) 0.0009(12) -0.0052(12) -0.0299(14)
O1E 0.0609(15) 0.0741(18) 0.0367(12) -0.0022(11) -0.0051(11) -0.0500(14)
O2E 0.088(2) 0.0619(18) 0.0600(15) 0.0099(13) -0.0202(14) -0.0505(16)
O3E 0.0619(18) 0.076(2) 0.092(2) 0.0021(17) -0.0147(15) -0.0427(16)
O4E 0.0543(16) 0.081(2) 0.0674(16) 0.0058(15) -0.0255(13) -0.0232(15)
C1E 0.0389(19) 0.048(2) 0.050(2) -0.0097(16) -0.0026(15) -0.0263(16)
C2E 0.0413(19) 0.044(2) 0.0463(19) -0.0021(16) -0.0021(15) -0.0257(16)
C3E 0.043(2) 0.045(2) 0.0489(19) 0.0027(15) -0.0071(16) -0.0236(16)
C4E 0.048(2) 0.056(2) 0.045(2) -0.0068(17) -0.0087(16) -0.0246(19)
C5E 0.048(3) 0.132(5) 0.087(3) -0.017(3) -0.021(2) -0.027(3)
C6E 0.045(2) 0.079(3) 0.075(3) -0.006(2) -0.013(2) -0.025(2)
C7E 0.073(3) 0.076(4) 0.104(4) -0.008(3) -0.011(3) -0.034(3)
C8E 0.097(4) 0.105(5) 0.149(6) -0.052(5) -0.004(4) -0.042(4)
C9E 0.115(5) 0.165(8) 0.089(4) -0.062(5) -0.007(4) -0.038(5)
C10E 0.111(5) 0.134(6) 0.084(4) 0.004(4) -0.017(3) -0.045(4)
C11E 0.099(4) 0.073(3) 0.092(4) 0.000(3) -0.028(3) -0.030(3)
C12E 0.050(2) 0.062(2) 0.047(2) -0.0016(17) -0.0039(16) -0.0313(19)
C13E 0.058(3) 0.121(4) 0.097(3) -0.030(3) 0.002(2) -0.031(3)
C14E 0.091(3) 0.101(4) 0.053(2) -0.003(2) -0.001(2) -0.031(3)
N1F 0.0622(18) 0.0399(16) 0.0381(14) 0.0003(12) -0.0065(13) -0.0336(14)
O1F 0.0613(15) 0.0613(15) 0.0323(11) -0.0008(10) -0.0063(10) -0.0456(13)
O2F 0.0904(19) 0.0469(15) 0.0509(14) 0.0022(11) -0.0133(13) -0.0469(14)
O3F 0.0642(18) 0.081(2) 0.0547(16) 0.0105(14) -0.0107(13) -0.0135(16)
O4F 0.0715(18) 0.0555(16) 0.0544(14) -0.0034(12) 0.0088(13) -0.0349(14)
C1F 0.048(2) 0.0416(19) 0.0369(16) -0.0072(14) 0.0002(14) -0.0297(16)
C2F 0.047(2) 0.0372(19) 0.0364(17) -0.0019(14) -0.0052(14) -0.0231(16)
C3F 0.060(2) 0.0374(19) 0.0355(16) 0.0005(13) -0.0079(15) -0.0244(17)
C4F 0.067(3) 0.057(2) 0.0289(16) 0.0001(16) -0.0080(17) -0.032(2)
C5F 0.077(3) 0.079(3) 0.075(3) -0.011(2) 0.013(2) -0.050(3)
C6F 0.061(3) 0.073(3) 0.057(2) -0.003(2) 0.004(2) -0.036(2)
C7F 0.083(3) 0.094(4) 0.073(3) -0.007(3) -0.009(3) -0.016(3)
C8F 0.097(4) 0.145(6) 0.063(3) -0.018(3) -0.014(3) -0.036(4)
C9F 0.096(4) 0.133(5) 0.066(3) -0.033(3) 0.006(3) -0.048(4)
C10F 0.089(4) 0.086(4) 0.084(4) -0.013(3) 0.013(3) -0.024(3)
C11F 0.077(3) 0.092(4) 0.053(2) 0.002(2) -0.002(2) -0.030(3)
C12F 0.073(3) 0.048(2) 0.0416(18) -0.0020(15) -0.0178(17) -0.0289(19)
C13F 0.082(3) 0.099(4) 0.081(3) -0.011(3) -0.012(2) -0.052(3)
C14F 0.112(4) 0.097(4) 0.049(2) -0.009(2) -0.021(2) -0.054(3)

_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
N1A N2A 1.243(3) . ?
N1A C7A 1.416(4) . ?
N2A C1A 1.425(4) . ?
C1A C2A 1.395(4) . ?
C1A C6A 1.396(4) . ?
C2A O1B 1.360(4) . ?
C2A C3A 1.396(4) . ?
C3A C4A 1.372(5) . ?
C4A C5A 1.368(5) . ?
C5A C6A 1.368(5) . ?
C7A C8A 1.386(4) . ?
C7A C12A 1.400(4) . ?
C8A C9A 1.384(5) . ?
C9A C10A 1.376(5) . ?
C10A C11A 1.386(4) . ?
C11A C12A 1.389(5) . ?
C12A O1C 1.370(3) . ?
N1B C2B 1.334(4) . ?
N1B C3B 1.441(4) . ?
O1B C1B 1.426(4) . ?
O2B C2B 1.231(4) . ?
O3B C4B 1.192(4) . ?
O4B C4B 1.335(4) . ?
O4B C5B 1.458(5) . ?
C1B C2B 1.503(5) . ?
C3B C4B 1.515(5) . ?
C3B C12B 1.541(5) . ?
C5B C6B 1.465(6) . ?
C6B C7B 1.366(6) . ?
C6B C11B 1.373(6) . ?
C7B C8B 1.375(6) . ?
C8B C9B 1.379(8) . ?
C9B C10B 1.336(8) . ?
C10B C11B 1.371(7) . ?
C12B C14B 1.498(6) . ?
C12B C13B 1.527(5) . ?
N1C C2C 1.327(4) . ?
N1C C3C 1.449(4) . ?
O1C C1C 1.414(4) . ?
O2C C2C 1.221(4) . ?
O3C C4C 1.192(5) . ?
O4C C4C 1.332(4) . ?
O4C C5C 1.456(5) . ?
C1C C2C 1.520(4) . ?
C3C C4C 1.520(5) . ?
C3C C12C 1.526(5) . ?
C5C C6C 1.515(7) . ?
C6C C11C 1.346(7) . ?
C6C C7C 1.390(7) . ?
C7C C8C 1.371(8) . ?
C8C C9C 1.356(8) . ?
C9C C10C 1.321(8) . ?
C10C C11C 1.399(8) . ?
C12C C13C 1.517(6) . ?
C12C C14C 1.528(5) . ?
N1D N2D 1.238(3) . ?
N1D C1D 1.409(4) . ?
N2D C7D 1.418(4) . ?
C1D C6D 1.399(4) . ?
C1D C2D 1.398(4) . ?
C2D C3D 1.374(5) . ?
C3D C4D 1.377(5) . ?
C4D C5D 1.394(4) . ?
C5D C6D 1.378(4) . ?
C6D O1F 1.374(3) . ?
C7D C8D 1.391(4) . ?
C7D C12D 1.392(4) . ?
C8D O1E 1.362(4) . ?
C8D C9D 1.398(4) . ?
C9D C10D 1.374(5) . ?
C10D C11D 1.374(5) . ?
C11D C12D 1.371(5) . ?
N1E C2E 1.345(4) . ?
N1E C3E 1.451(4) . ?
O1E C1E 1.419(4) . ?
O2E C2E 1.227(4) . ?
O3E C4E 1.183(4) . ?
O4E C4E 1.322(4) . ?
O4E C5E 1.461(5) . ?
C1E C2E 1.500(4) . ?
C3E C4E 1.522(5) . ?
C3E C12E 1.562(5) . ?
C5E C6E 1.502(6) . ?
C6E C7E 1.320(7) . ?
C6E C11E 1.356(6) . ?
C7E C8E 1.354(8) . ?
C8E C9E 1.366(9) . ?
C9E C10E 1.346(10) . ?
C10E C11E 1.365(8) . ?
C12E C13E 1.513(6) . ?
C12E C14E 1.520(5) . ?
N1F C2F 1.329(4) . ?
N1F C3F 1.448(4) . ?
O1F C1F 1.423(4) . ?
O2F C2F 1.213(4) . ?
O3F C4F 1.193(4) . ?
O4F C4F 1.339(4) . ?
O4F C5F 1.457(5) . ?
C1F C2F 1.518(4) . ?
C3F C4F 1.520(5) . ?
C3F C12F 1.535(5) . ?
C5F C6F 1.510(6) . ?
C6F C11F 1.363(6) . ?
C6F C7F 1.384(6) . ?
C7F C8F 1.366(8) . ?
C8F C9F 1.374(8) . ?
C9F C10F 1.335(7) . ?
C10F C11F 1.408(7) . ?
C12F C13F 1.522(6) . ?
C12F C14F 1.524(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
N2A N1A C7A 114.3(2) . . ?
N1A N2A C1A 114.5(2) . . ?
C2A C1A C6A 119.3(3) . . ?
C2A C1A N2A 117.0(3) . . ?
C6A C1A N2A 123.8(3) . . ?
O1B C2A C3A 124.6(3) . . ?
O1B C2A C1A 116.4(3) . . ?
C3A C2A C1A 119.0(3) . . ?
C4A C3A C2A 120.1(3) . . ?
C5A C4A C3A 121.1(3) . . ?
C4A C5A C6A 119.7(3) . . ?
C5A C6A C1A 120.9(4) . . ?
C8A C7A C12A 118.8(3) . . ?
C8A C7A N1A 124.1(3) . . ?
C12A C7A N1A 117.1(3) . . ?
C9A C8A C7A 120.9(3) . . ?
C10A C9A C8A 120.0(3) . . ?
C9A C10A C11A 120.2(3) . . ?
C10A C11A C12A 119.9(3) . . ?
O1C C12A C11A 123.3(3) . . ?
O1C C12A C7A 116.5(3) . . ?
C11A C12A C7A 120.1(3) . . ?
C2B N1B C3B 122.0(3) . . ?
C2A O1B C1B 118.1(2) . . ?
C4B O4B C5B 116.0(3) . . ?
O1B C1B C2B 109.8(3) . . ?
O2B C2B N1B 123.0(3) . . ?
O2B C2B C1B 118.7(3) . . ?
N1B C2B C1B 118.3(3) . . ?
N1B C3B C4B 106.9(2) . . ?
N1B C3B C12B 113.5(3) . . ?
C4B C3B C12B 111.2(3) . . ?
O3B C4B O4B 122.5(3) . . ?
O3B C4B C3B 124.9(3) . . ?
O4B C4B C3B 112.5(3) . . ?
O4B C5B C6B 109.5(3) . . ?
C7B C6B C11B 117.4(4) . . ?
C7B C6B C5B 120.1(4) . . ?
C11B C6B C5B 122.5(4) . . ?
C6B C7B C8B 122.5(4) . . ?
C7B C8B C9B 117.6(5) . . ?
C10B C9B C8B 121.3(5) . . ?
C9B C10B C11B 120.0(5) . . ?
C10B C11B C6B 121.1(4) . . ?
C14B C12B C13B 111.4(4) . . ?
C14B C12B C3B 113.6(3) . . ?
C13B C12B C3B 111.7(3) . . ?
C2C N1C C3C 119.5(3) . . ?
C12A O1C C1C 116.7(2) . . ?
C4C O4C C5C 115.4(3) . . ?
O1C C1C C2C 109.7(3) . . ?
O2C C2C N1C 122.7(3) . . ?
O2C C2C C1C 118.6(3) . . ?
N1C C2C C1C 118.6(3) . . ?
N1C C3C C4C 108.2(3) . . ?
N1C C3C C12C 111.6(2) . . ?
C4C C3C C12C 112.0(3) . . ?
O3C C4C O4C 124.3(4) . . ?
O3C C4C C3C 124.3(3) . . ?
O4C C4C C3C 111.4(3) . . ?
O4C C5C C6C 110.9(4) . . ?
C11C C6C C7C 117.2(5) . . ?
C11C C6C C5C 120.8(5) . . ?
C7C C6C C5C 122.0(5) . . ?
C8C C7C C6C 121.4(5) . . ?
C9C C8C C7C 119.5(6) . . ?
C10C C9C C8C 120.3(5) . . ?
C9C C10C C11C 120.7(5) . . ?
C6C C11C C10C 120.8(5) . . ?
C13C C12C C3C 111.2(3) . . ?
C13C C12C C14C 111.1(3) . . ?
C3C C12C C14C 111.7(3) . . ?
N2D N1D C1D 115.2(2) . . ?
N1D N2D C7D 115.0(2) . . ?
C6D C1D C2D 118.9(3) . . ?
C6D C1D N1D 117.4(3) . . ?
C2D C1D N1D 123.8(3) . . ?
C3D C2D C1D 120.8(3) . . ?
C2D C3D C4D 120.1(3) . . ?
C3D C4D C5D 120.1(3) . . ?
C6D C5D C4D 120.1(3) . . ?
O1F C6D C5D 123.9(3) . . ?
O1F C6D C1D 116.0(3) . . ?
C5D C6D C1D 120.1(3) . . ?
C8D C7D C12D 119.7(3) . . ?
C8D C7D N2D 116.7(3) . . ?
C12D C7D N2D 123.5(3) . . ?
O1E C8D C7D 116.5(3) . . ?
O1E C8D C9D 124.5(3) . . ?
C7D C8D C9D 119.0(3) . . ?
C10D C9D C8D 120.0(3) . . ?
C11D C10D C9D 120.9(3) . . ?
C12D C11D C10D 119.7(3) . . ?
C11D C12D C7D 120.6(3) . . ?
C2E N1E C3E 121.7(3) . . ?
C8D O1E C1E 118.3(2) . . ?
C4E O4E C5E 118.0(4) . . ?
O1E C1E C2E 110.4(3) . . ?
O2E C2E N1E 123.7(3) . . ?
O2E C2E C1E 118.3(3) . . ?
N1E C2E C1E 118.0(3) . . ?
N1E C3E C4E 108.4(3) . . ?
N1E C3E C12E 113.1(3) . . ?
C4E C3E C12E 108.5(3) . . ?
O3E C4E O4E 124.9(4) . . ?
O3E C4E C3E 124.2(3) . . ?
O4E C4E C3E 110.9(3) . . ?
O4E C5E C6E 111.3(3) . . ?
C7E C6E C11E 119.8(5) . . ?
C7E C6E C5E 121.2(5) . . ?
C11E C6E C5E 119.1(5) . . ?
C6E C7E C8E 120.4(5) . . ?
C7E C8E C9E 120.7(6) . . ?
C10E C9E C8E 118.8(6) . . ?
C9E C10E C11E 119.6(6) . . ?
C6E C11E C10E 120.7(6) . . ?
C13E C12E C14E 110.2(3) . . ?
C13E C12E C3E 110.9(3) . . ?
C14E C12E C3E 110.2(3) . . ?
C2F N1F C3F 118.9(3) . . ?
C6D O1F C1F 116.4(2) . . ?
C4F O4F C5F 116.1(3) . . ?
O1F C1F C2F 110.0(2) . . ?
O2F C2F N1F 122.7(3) . . ?
O2F C2F C1F 118.2(3) . . ?
N1F C2F C1F 119.1(3) . . ?
N1F C3F C4F 108.7(3) . . ?
N1F C3F C12F 111.3(3) . . ?
C4F C3F C12F 111.6(3) . . ?
O3F C4F O4F 124.2(3) . . ?
O3F C4F C3F 124.4(3) . . ?
O4F C4F C3F 111.4(3) . . ?
O4F C5F C6F 111.3(4) . . ?
C11F C6F C7F 118.7(4) . . ?
C11F C6F C5F 121.0(4) . . ?
C7F C6F C5F 120.3(4) . . ?
C8F C7F C6F 120.2(5) . . ?
C7F C8F C9F 121.1(5) . . ?
C10F C9F C8F 119.4(5) . . ?
C9F C10F C11F 120.5(5) . . ?
C6F C11F C10F 120.2(4) . . ?
C13F C12F C14F 111.1(3) . . ?
C13F C12F C3F 111.1(3) . . ?
C14F C12F C3F 110.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.078