#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117472.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117472
loop_
_publ_author_name
'Xingyong Wang'
'Zaichao Zhang'
'You Song'
'Yuanting Su'
'Xinping Wang'
_publ_section_title
;
 Bis(phenothiazine)arene diradicaloids: isolation, characterization and
 crystal structures
;
_journal_name_full               Chem.Commun.
_journal_page_first              11822
_journal_paper_doi               10.1039/C5cc03573B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C30 H24 N2, 2(C16 Al F36 O4)'
_chemical_formula_sum            'C62 H24 Al2 F72 N2 O8'
_chemical_formula_weight         2346.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.846(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.656(3)
_cell_length_b                   11.2980(10)
_cell_length_c                   25.570(2)
_cell_measurement_reflns_used    7733
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.27
_cell_volume                     7961.0(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52390
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_correction_T_min  0.9119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1551
_refine_ls_number_reflns         18198
_refine_ls_number_restraints     1046
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0444P)²+1.7415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                10987
_reflns_number_total             18198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc03573b2.cif
_cod_data_source_block           1c
_cod_original_cell_volume        7961.1(12)
_cod_original_sg_symbol_Hall     '-P 2ybc  '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7117472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C13A C 0.28367(15) 0.2794(3) 0.12091(14) 0.0200(10) Uani 0.823(3) 1 d PDU A 1
C14A C 0.29685(17) 0.1569(3) 0.14527(15) 0.0359(11) Uani 0.823(3) 1 d PDU A 1
C15A C 0.23920(14) 0.3301(4) 0.14649(15) 0.0338(10) Uani 0.823(3) 1 d PDU A 1
C16A C 0.26957(13) 0.2641(3) 0.06093(12) 0.0232(8) Uani 0.823(3) 1 d PDU A 1
F28A F 0.2574(3) 0.0913(4) 0.1525(2) 0.0509(17) Uani 0.823(3) 1 d PDU A 1
F29A F 0.3220(2) 0.1678(6) 0.1913(2) 0.0560(13) Uani 0.823(3) 1 d PDU A 1
F30A F 0.32421(10) 0.09451(19) 0.11427(12) 0.0462(7) Uani 0.823(3) 1 d PDU A 1
F31A F 0.19741(15) 0.2800(4) 0.12886(18) 0.0470(11) Uani 0.823(3) 1 d PDU A 1
F32A F 0.23517(18) 0.4476(3) 0.13697(14) 0.0372(10) Uani 0.823(3) 1 d PDU A 1
F33A F 0.24426(10) 0.3159(3) 0.19844(8) 0.0481(8) Uani 0.823(3) 1 d PDU A 1
F34A F 0.24065(17) 0.1699(5) 0.0509(2) 0.0309(11) Uani 0.823(3) 1 d PDU A 1
F35A F 0.30850(19) 0.2507(5) 0.03494(18) 0.0278(10) Uani 0.823(3) 1 d PDU A 1
F36A F 0.24593(9) 0.3595(2) 0.04175(9) 0.0298(6) Uani 0.823(3) 1 d PDU A 1
C13C C 0.2871(5) 0.2731(11) 0.1189(5) 0.025(4) Uani 0.177(3) 1 d PDU A 2
C14C C 0.2894(5) 0.1877(10) 0.1665(5) 0.038(4) Uani 0.177(3) 1 d PDU A 2
C15C C 0.2369(4) 0.3361(11) 0.1144(5) 0.049(4) Uani 0.177(3) 1 d PDU A 2
C16C C 0.2944(4) 0.2052(10) 0.0684(4) 0.027(3) Uani 0.177(3) 1 d PDU A 2
F28C F 0.2644(12) 0.0885(16) 0.1551(11) 0.059(9) Uani 0.177(3) 1 d PDU A 2
F29C F 0.3353(7) 0.157(3) 0.1803(9) 0.056(7) Uani 0.177(3) 1 d PDU A 2
F30C F 0.2704(5) 0.2410(12) 0.2066(4) 0.054(4) Uani 0.177(3) 1 d PDU A 2
F31C F 0.2014(7) 0.2578(18) 0.1190(9) 0.080(8) Uani 0.177(3) 1 d PDU A 2
F32C F 0.2357(8) 0.4163(15) 0.1528(6) 0.048(6) Uani 0.177(3) 1 d PDU A 2
F33C F 0.2301(5) 0.3909(11) 0.0681(5) 0.061(4) Uani 0.177(3) 1 d PDU A 2
F34C F 0.2531(6) 0.153(2) 0.0485(11) 0.029(5) Uani 0.177(3) 1 d PDU A 2
F35C F 0.3094(10) 0.276(2) 0.0313(7) 0.035(6) Uani 0.177(3) 1 d PDU A 2
F36C F 0.3270(4) 0.1191(8) 0.0771(5) 0.036(3) Uani 0.177(3) 1 d PDU A 2
C13B C 0.0658(2) 0.2502(6) 0.4239(2) 0.024(2) Uani 0.576(4) 1 d PDU B 3
C14B C 0.0575(3) 0.3558(7) 0.3862(3) 0.048(3) Uani 0.576(4) 1 d PDU B 3
C15B C 0.1025(3) 0.2853(6) 0.4695(3) 0.038(2) Uani 0.576(4) 1 d PDU B 3
C16B C 0.0170(2) 0.2180(6) 0.4469(3) 0.0427(18) Uani 0.576(4) 1 d PDU B 3
F28B F 0.0556(3) 0.4592(7) 0.4114(3) 0.062(2) Uani 0.576(4) 1 d PDU B 3
F29B F 0.09405(19) 0.3646(4) 0.35514(19) 0.0530(13) Uani 0.576(4) 1 d PDU B 3
F30B F 0.01619(17) 0.3407(4) 0.35535(17) 0.0732(16) Uani 0.576(4) 1 d PDU B 3
F31B F 0.0831(4) 0.3538(8) 0.5053(4) 0.051(2) Uani 0.576(4) 1 d PDU B 3
F32B F 0.12109(18) 0.1913(4) 0.49498(15) 0.0526(13) Uani 0.576(4) 1 d PDU B 3
F33B F 0.13938(13) 0.3478(4) 0.45218(17) 0.0563(13) Uani 0.576(4) 1 d PDU B 3
F34B F -0.0068(4) 0.3142(8) 0.4603(4) 0.053(3) Uani 0.576(4) 1 d PDU B 3
F35B F -0.01153(17) 0.1596(5) 0.4114(2) 0.0581(16) Uani 0.576(4) 1 d PDU B 3
F36B F 0.02472(16) 0.1497(3) 0.48904(16) 0.0583(13) Uani 0.576(4) 1 d PDU B 3
C13D C 0.0606(3) 0.2523(7) 0.4188(3) 0.025(3) Uani 0.424(4) 1 d PDU B 4
C14D C 0.0681(4) 0.3634(7) 0.3862(4) 0.039(3) Uani 0.424(4) 1 d PDU B 4
C15D C 0.0843(3) 0.2694(9) 0.4750(3) 0.046(3) Uani 0.424(4) 1 d PDU B 4
C16D C 0.0058(3) 0.2287(7) 0.4212(3) 0.029(2) Uani 0.424(4) 1 d PDU B 4
F28D F 0.0375(3) 0.4510(9) 0.3965(4) 0.055(3) Uani 0.424(4) 1 d PDU B 4
F29D F 0.0614(3) 0.3414(5) 0.33490(19) 0.0594(19) Uani 0.424(4) 1 d PDU B 4
F30D F 0.1128(2) 0.4063(4) 0.3950(3) 0.0638(19) Uani 0.424(4) 1 d PDU B 4
F31D F 0.0745(5) 0.3752(10) 0.4944(5) 0.054(3) Uani 0.424(4) 1 d PDU B 4
F32D F 0.1324(2) 0.2575(7) 0.4766(3) 0.058(2) Uani 0.424(4) 1 d PDU B 4
F33D F 0.0686(2) 0.1881(4) 0.50734(16) 0.0535(17) Uani 0.424(4) 1 d PDU B 4
F34D F -0.0150(6) 0.3050(11) 0.4520(5) 0.045(3) Uani 0.424(4) 1 d PDU B 4
F35D F -0.0021(2) 0.1200(5) 0.4378(2) 0.0446(17) Uani 0.424(4) 1 d PDU B 4
F36D F -0.01751(17) 0.2380(5) 0.37381(18) 0.0497(15) Uani 0.424(4) 1 d PDU B 4
Al1A Al 0.38182(3) 0.39203(7) 0.13152(3) 0.01597(17) Uani 1 1 d . A .
Al1B Al 0.12413(3) 0.09406(7) 0.36122(3) 0.01674(18) Uani 1 1 d . B .
C17 C 0.28800(10) 0.7417(2) 0.29147(10) 0.0185(6) Uani 1 1 d . . .
C18 C 0.27292(10) 0.8405(2) 0.25884(10) 0.0194(6) Uani 1 1 d . . .
H18 H 0.2880 0.9153 0.2650 0.023 Uiso 1 1 calc R . .
C19 C 0.23773(10) 0.8286(2) 0.21961(10) 0.0197(6) Uani 1 1 d . . .
H19 H 0.2277 0.8956 0.1990 0.024 Uiso 1 1 calc R . .
C20 C 0.21511(10) 0.7159(2) 0.20834(10) 0.0192(6) Uani 1 1 d . . .
C21 C 0.23137(10) 0.6163(2) 0.23995(10) 0.0187(6) Uani 1 1 d . . .
H21 H 0.2171 0.5408 0.2329 0.022 Uiso 1 1 calc R . .
C22 C 0.26644(10) 0.6282(2) 0.27933(10) 0.0185(6) Uani 1 1 d . . .
H22 H 0.2771 0.5609 0.2993 0.022 Uiso 1 1 calc R . .
C23 C 0.32532(10) 0.6717(2) 0.37566(10) 0.0183(6) Uani 1 1 d . . .
C24 C 0.28393(11) 0.6309(2) 0.39692(10) 0.0231(6) Uani 1 1 d . . .
H24 H 0.2526 0.6552 0.3829 0.028 Uiso 1 1 calc R . .
C25 C 0.28946(12) 0.5536(2) 0.43916(10) 0.0275(7) Uani 1 1 d . . .
H25 H 0.2616 0.5244 0.4543 0.033 Uiso 1 1 calc R . .
C26 C 0.33502(12) 0.5190(2) 0.45931(11) 0.0294(7) Uani 1 1 d . . .
H26 H 0.3383 0.4658 0.4881 0.035 Uiso 1 1 calc R . .
C27 C 0.37614(12) 0.5612(2) 0.43792(11) 0.0283(7) Uani 1 1 d . . .
H27 H 0.4074 0.5370 0.4521 0.034 Uiso 1 1 calc R . .
C28 C 0.37137(11) 0.6384(2) 0.39588(10) 0.0216(6) Uani 1 1 d . . .
H28 H 0.3993 0.6683 0.3811 0.026 Uiso 1 1 calc R . .
C29 C 0.35248(10) 0.8562(2) 0.33811(10) 0.0204(6) Uani 1 1 d . . .
C30 C 0.35602(12) 0.9177(2) 0.38527(11) 0.0265(7) Uani 1 1 d . . .
H30 H 0.3379 0.8935 0.4134 0.032 Uiso 1 1 calc R . .
C31 C 0.38642(12) 1.0146(3) 0.39050(12) 0.0351(8) Uani 1 1 d . . .
H31 H 0.3892 1.0582 0.4224 0.042 Uiso 1 1 calc R . .
C32 C 0.41290(12) 1.0482(3) 0.34948(13) 0.0360(8) Uani 1 1 d . . .
H32 H 0.4339 1.1148 0.3535 0.043 Uiso 1 1 calc R . .
C33 C 0.40928(11) 0.9865(3) 0.30294(13) 0.0332(7) Uani 1 1 d . . .
H33 H 0.4276 1.0106 0.2750 0.040 Uiso 1 1 calc R . .
C34 C 0.37884(11) 0.8891(2) 0.29678(12) 0.0275(7) Uani 1 1 d . . .
H34 H 0.3761 0.8457 0.2648 0.033 Uiso 1 1 calc R . .
C35 C 0.17679(11) 0.7868(2) 0.12571(10) 0.0199(6) Uani 1 1 d . . .
C36 C 0.13194(11) 0.8304(2) 0.10651(10) 0.0244(6) Uani 1 1 d . . .
H36 H 0.1032 0.8054 0.1212 0.029 Uiso 1 1 calc R . .
C37 C 0.12969(12) 0.9109(2) 0.06556(11) 0.0277(7) Uani 1 1 d . . .
H37 H 0.0993 0.9425 0.0522 0.033 Uiso 1 1 calc R . .
C38 C 0.17177(13) 0.9453(3) 0.04410(11) 0.0323(8) Uani 1 1 d . . .
H38 H 0.1701 1.0013 0.0163 0.039 Uiso 1 1 calc R . .
C39 C 0.21634(12) 0.8990(2) 0.06287(10) 0.0283(7) Uani 1 1 d . . .
H39 H 0.2450 0.9221 0.0475 0.034 Uiso 1 1 calc R . .
C40 C 0.21901(11) 0.8193(2) 0.10379(10) 0.0234(6) Uani 1 1 d . . .
H40 H 0.2494 0.7870 0.1168 0.028 Uiso 1 1 calc R . .
C41 C 0.14474(10) 0.6121(2) 0.16739(10) 0.0203(6) Uani 1 1 d . . .
C42 C 0.12384(11) 0.5796(2) 0.21295(11) 0.0261(7) Uani 1 1 d . . .
H42 H 0.1332 0.6176 0.2454 0.031 Uiso 1 1 calc R . .
C43 C 0.08927(11) 0.4913(3) 0.21016(12) 0.0320(7) Uani 1 1 d . . .
H43 H 0.0751 0.4671 0.2410 0.038 Uiso 1 1 calc R . .
C44 C 0.07512(12) 0.4380(3) 0.16288(13) 0.0361(8) Uani 1 1 d . . .
H44 H 0.0509 0.3782 0.1613 0.043 Uiso 1 1 calc R . .
C45 C 0.09585(12) 0.4707(2) 0.11769(12) 0.0339(8) Uani 1 1 d . . .
H45 H 0.0858 0.4332 0.0853 0.041 Uiso 1 1 calc R . .
C46 C 0.13082(11) 0.5572(2) 0.11935(11) 0.0257(7) Uani 1 1 d . . .
H46 H 0.1453 0.5794 0.0884 0.031 Uiso 1 1 calc R . .
C1A C 0.37617(11) 0.6372(2) 0.08847(10) 0.0219(6) Uani 1 1 d . . .
C2A C 0.42221(12) 0.6732(3) 0.06148(12) 0.0303(7) Uani 1 1 d . . .
C3A C 0.36121(11) 0.7408(2) 0.12370(11) 0.0264(7) Uani 1 1 d . . .
C4A C 0.33421(12) 0.6105(2) 0.04614(11) 0.0279(7) Uani 1 1 d . . .
C5A C 0.44825(11) 0.2472(2) 0.07299(10) 0.0219(6) Uani 1 1 d . . .
C6A C 0.44640(12) 0.2499(3) 0.01175(12) 0.0292(7) Uani 1 1 d . . .
C7A C 0.44915(12) 0.1162(3) 0.09175(12) 0.0304(7) Uani 1 1 d . . .
C8A C 0.49513(11) 0.3098(3) 0.09576(11) 0.0282(7) Uani 1 1 d . . .
C9A C 0.42033(11) 0.4036(2) 0.24339(10) 0.0218(6) Uani 1 1 d . . .
C10A C 0.46245(11) 0.3279(3) 0.26920(11) 0.0294(7) Uani 1 1 d . . .
C11A C 0.37430(12) 0.3823(3) 0.27287(11) 0.0275(7) Uani 1 1 d . . .
C12A C 0.43434(14) 0.5367(3) 0.24754(12) 0.0367(8) Uani 1 1 d . . .
C1B C 0.08417(11) 0.0605(2) 0.25105(11) 0.0266(7) Uani 1 1 d . . .
C2B C 0.10895(11) 0.1013(3) 0.20153(10) 0.0271(7) Uani 1 1 d . . .
C3B C 0.03280(12) 0.1155(3) 0.24935(12) 0.0407(9) Uani 1 1 d . . .
C4B C 0.08128(15) -0.0776(3) 0.25087(12) 0.0411(9) Uani 1 1 d . . .
C5B C 0.22059(10) 0.2053(2) 0.35846(10) 0.0196(6) Uani 1 1 d . . .
C6B C 0.25740(11) 0.2176(2) 0.40725(11) 0.0256(7) Uani 1 1 d . . .
C7B C 0.21525(11) 0.3253(2) 0.32959(11) 0.0246(6) Uani 1 1 d . . .
C8B C 0.23997(11) 0.1109(2) 0.32125(11) 0.0241(6) Uani 1 1 d . . .
C9B C 0.13263(11) -0.1398(2) 0.41372(11) 0.0240(6) Uani 1 1 d . . .
C10B C 0.08512(13) -0.1486(3) 0.44165(13) 0.0378(8) Uani 1 1 d . . .
C11B C 0.14198(13) -0.2592(3) 0.38604(13) 0.0329(8) Uani 1 1 d . . .
C12B C 0.17559(13) -0.1136(3) 0.45487(11) 0.0329(7) Uani 1 1 d . . .
F1A F 0.41848(7) 0.78242(15) 0.04125(8) 0.0445(5) Uani 1 1 d . . .
F2A F 0.46128(7) 0.67068(15) 0.09511(8) 0.0407(5) Uani 1 1 d . . .
F3A F 0.42946(7) 0.59890(16) 0.02248(7) 0.0433(5) Uani 1 1 d . . .
F4A F 0.33980(7) 0.82956(14) 0.09579(7) 0.0362(4) Uani 1 1 d . . .
F5A F 0.32962(7) 0.70417(14) 0.15701(6) 0.0342(4) Uani 1 1 d . . .
F6A F 0.39930(7) 0.78557(14) 0.15224(7) 0.0385(5) Uani 1 1 d . . .
F7A F 0.33020(7) 0.69125(15) 0.00760(6) 0.0410(5) Uani 1 1 d . . .
F8A F 0.34035(7) 0.50585(14) 0.02376(6) 0.0349(4) Uani 1 1 d . . .
F9A F 0.29150(6) 0.60687(15) 0.06682(7) 0.0350(4) Uani 1 1 d . . .
F10A F 0.47675(7) 0.17247(17) -0.00730(7) 0.0449(5) Uani 1 1 d . . .
F11A F 0.40180(7) 0.22552(16) -0.00968(6) 0.0367(4) Uani 1 1 d . . .
F12A F 0.45799(7) 0.35690(16) -0.00490(7) 0.0399(5) Uani 1 1 d . . .
F13A F 0.49288(7) 0.06628(15) 0.08940(7) 0.0451(5) Uani 1 1 d . . .
F14A F 0.43771(7) 0.10860(15) 0.14100(7) 0.0408(5) Uani 1 1 d . . .
F15A F 0.41708(8) 0.05093(15) 0.06242(7) 0.0441(5) Uani 1 1 d . . .
F16A F 0.53326(6) 0.28575(16) 0.06919(7) 0.0407(5) Uani 1 1 d . . .
F17A F 0.48905(7) 0.42658(14) 0.09550(8) 0.0419(5) Uani 1 1 d . . .
F18A F 0.50688(6) 0.27851(15) 0.14571(6) 0.0351(4) Uani 1 1 d . . .
F19A F 0.46486(7) 0.33134(16) 0.32163(6) 0.0403(5) Uani 1 1 d . . .
F20A F 0.45759(7) 0.21603(14) 0.25443(7) 0.0364(4) Uani 1 1 d . . .
F21A F 0.50519(7) 0.36528(18) 0.25485(7) 0.0458(5) Uani 1 1 d . . .
F22A F 0.37577(7) 0.43821(17) 0.31918(6) 0.0441(5) Uani 1 1 d . . .
F23A F 0.33472(6) 0.42129(16) 0.24434(7) 0.0368(4) Uani 1 1 d . . .
F24A F 0.36774(7) 0.26810(15) 0.28199(6) 0.0336(4) Uani 1 1 d . . .
F25A F 0.45641(8) 0.56433(16) 0.29444(7) 0.0544(6) Uani 1 1 d . . .
F26A F 0.46371(8) 0.56537(16) 0.21113(7) 0.0474(5) Uani 1 1 d . . .
F27A F 0.39495(8) 0.60602(15) 0.24032(7) 0.0485(5) Uani 1 1 d . . .
F1B F 0.07887(7) 0.09451(18) 0.15756(6) 0.0434(5) Uani 1 1 d . . .
F2B F 0.12422(7) 0.21196(14) 0.20659(6) 0.0343(4) Uani 1 1 d . . .
F3B F 0.14761(7) 0.03442(15) 0.19375(6) 0.0349(4) Uani 1 1 d . . .
F4B F 0.00141(7) 0.0627(2) 0.21383(7) 0.0655(7) Uani 1 1 d . . .
F5B F 0.01509(7) 0.10376(19) 0.29591(7) 0.0476(5) Uani 1 1 d . . .
F6B F 0.03389(8) 0.22977(19) 0.23849(8) 0.0541(6) Uani 1 1 d . . .
F7B F 0.06419(9) -0.12046(18) 0.20423(7) 0.0628(7) Uani 1 1 d . . .
F8B F 0.12487(9) -0.12527(15) 0.26240(7) 0.0478(5) Uani 1 1 d . . .
F9B F 0.05220(8) -0.11405(17) 0.28635(7) 0.0559(6) Uani 1 1 d . . .
F10B F 0.29816(6) 0.27408(15) 0.39673(7) 0.0356(4) Uani 1 1 d . . .
F11B F 0.23786(6) 0.27846(14) 0.44453(6) 0.0318(4) Uani 1 1 d . . .
F12B F 0.27003(7) 0.11172(15) 0.42687(6) 0.0343(4) Uani 1 1 d . . .
F13B F 0.25468(7) 0.35247(14) 0.30453(6) 0.0349(4) Uani 1 1 d . . .
F14B F 0.17730(7) 0.32598(14) 0.29421(6) 0.0334(4) Uani 1 1 d . . .
F15B F 0.20878(6) 0.41355(13) 0.36298(6) 0.0313(4) Uani 1 1 d . . .
F16B F 0.28746(6) 0.12033(14) 0.31627(6) 0.0295(4) Uani 1 1 d . . .
F17B F 0.23219(7) 0.00200(14) 0.33909(6) 0.0351(4) Uani 1 1 d . . .
F18B F 0.21772(6) 0.11711(15) 0.27307(6) 0.0331(4) Uani 1 1 d . . .
F19B F 0.08106(8) -0.25339(17) 0.46528(8) 0.0557(6) Uani 1 1 d . . .
F20B F 0.04673(7) -0.13577(17) 0.40735(8) 0.0500(5) Uani 1 1 d . . .
F21B F 0.08295(8) -0.06464(17) 0.47766(7) 0.0503(6) Uani 1 1 d . . .
F22B F 0.15852(8) -0.34359(14) 0.41971(7) 0.0466(5) Uani 1 1 d . . .
F23B F 0.17466(7) -0.24685(15) 0.35105(7) 0.0382(5) Uani 1 1 d . . .
F24B F 0.10164(8) -0.29985(15) 0.35994(8) 0.0466(5) Uani 1 1 d . . .
F25B F 0.17385(8) -0.17769(16) 0.49862(7) 0.0478(5) Uani 1 1 d . . .
F26B F 0.17584(7) -0.00023(15) 0.46893(6) 0.0402(5) Uani 1 1 d . . .
F27B F 0.21816(7) -0.13609(16) 0.43599(7) 0.0415(5) Uani 1 1 d . . .
N1 N 0.32089(8) 0.75454(18) 0.33286(8) 0.0188(5) Uani 1 1 d . . .
N2 N 0.17995(8) 0.70477(18) 0.16875(8) 0.0193(5) Uani 1 1 d . . .
O1A O 0.38639(7) 0.54182(15) 0.11953(7) 0.0227(4) Uani 1 1 d . . .
O2A O 0.40780(7) 0.30140(16) 0.08733(7) 0.0235(4) Uani 1 1 d . . .
O3A O 0.41203(7) 0.36890(15) 0.19262(6) 0.0193(4) Uani 1 1 d . . .
O4A O 0.32086(7) 0.35769(15) 0.12902(7) 0.0201(4) Uani 1 1 d D . .
O1B O 0.11141(7) 0.10025(15) 0.29388(6) 0.0201(4) Uani 1 1 d . . .
O2B O 0.17734(7) 0.17228(15) 0.37505(7) 0.0214(4) Uani 1 1 d . . .
O3B O 0.12914(7) -0.05482(15) 0.37618(7) 0.0220(4) Uani 1 1 d . . .
O4B O 0.08067(7) 0.15414(15) 0.39773(7) 0.0216(4) Uani 1 1 d D . .
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4A C13A C14A 111.8(3) . .
O4A C13A C15A 108.2(3) . .
C14A C13A C15A 109.2(3) . .
O4A C13A C16A 110.2(3) . .
C14A C13A C16A 109.1(3) . .
C15A C13A C16A 108.3(3) . .
F29A C14A F30A 107.2(4) . .
F29A C14A F28A 107.5(4) . .
F30A C14A F28A 107.3(4) . .
F29A C14A C13A 111.3(4) . .
F30A C14A C13A 110.9(3) . .
F28A C14A C13A 112.4(4) . .
F31A C15A F33A 107.6(3) . .
F31A C15A F32A 107.5(4) . .
F33A C15A F32A 107.3(3) . .
F31A C15A C13A 113.4(4) . .
F33A C15A C13A 110.9(3) . .
F32A C15A C13A 110.0(3) . .
F35A C16A F36A 107.6(3) . .
F35A C16A F34A 108.1(4) . .
F36A C16A F34A 107.8(4) . .
F35A C16A C13A 111.1(4) . .
F36A C16A C13A 110.3(3) . .
F34A C16A C13A 111.8(4) . .
O4A C13C C16C 112.4(9) . .
O4A C13C C14C 108.0(9) . .
C16C C13C C14C 110.6(9) . .
O4A C13C C15C 106.8(8) . .
C16C C13C C15C 110.4(9) . .
C14C C13C C15C 108.6(9) . .
F29C C14C F30C 109.9(12) . .
F29C C14C F28C 107.7(12) . .
F30C C14C F28C 108.3(12) . .
F29C C14C C13C 110.2(11) . .
F30C C14C C13C 109.3(9) . .
F28C C14C C13C 111.4(12) . .
F31C C15C F33C 109.5(11) . .
F31C C15C F32C 108.7(11) . .
F33C C15C F32C 109.0(11) . .
F31C C15C C13C 110.5(11) . .
F33C C15C C13C 109.6(9) . .
F32C C15C C13C 109.5(10) . .
F36C C16C F35C 108.1(12) . .
F36C C16C F34C 106.6(11) . .
F35C C16C F34C 107.4(12) . .
F36C C16C C13C 111.1(9) . .
F35C C16C C13C 111.7(11) . .
F34C C16C C13C 111.7(11) . .
O4B C13B C15B 111.9(5) . .
O4B C13B C14B 110.2(5) . .
C15B C13B C14B 109.3(5) . .
O4B C13B C16B 108.0(5) . .
C15B C13B C16B 108.3(5) . .
C14B C13B C16B 109.2(6) . .
F28B C14B F29B 106.5(7) . .
F28B C14B F30B 109.2(7) . .
F29B C14B F30B 108.0(7) . .
F28B C14B C13B 112.6(7) . .
F29B C14B C13B 110.4(6) . .
F30B C14B C13B 110.1(6) . .
F32B C15B F31B 106.6(7) . .
F32B C15B F33B 108.0(7) . .
F31B C15B F33B 106.2(7) . .
F32B C15B C13B 111.8(5) . .
F31B C15B C13B 112.9(7) . .
F33B C15B C13B 111.0(5) . .
F36B C16B F35B 108.2(6) . .
F36B C16B F34B 108.3(7) . .
F35B C16B F34B 107.7(7) . .
F36B C16B C13B 110.9(5) . .
F35B C16B C13B 109.9(5) . .
F34B C16B C13B 111.7(7) . .
O4B C13D C14D 111.8(6) . .
O4B C13D C15D 108.2(6) . .
C14D C13D C15D 109.8(6) . .
O4B C13D C16D 107.9(6) . .
C14D C13D C16D 110.0(6) . .
C15D C13D C16D 109.0(6) . .
F30D C14D F29D 106.5(8) . .
F30D C14D F28D 106.9(8) . .
F29D C14D F28D 106.9(8) . .
F30D C14D C13D 112.0(7) . .
F29D C14D C13D 111.6(7) . .
F28D C14D C13D 112.4(8) . .
F31D C15D F33D 107.5(9) . .
F31D C15D F32D 108.3(9) . .
F33D C15D F32D 106.8(8) . .
F31D C15D C13D 112.0(9) . .
F33D C15D C13D 110.9(7) . .
F32D C15D C13D 111.1(7) . .
F35D C16D F36D 106.6(7) . .
F35D C16D F34D 108.7(8) . .
F36D C16D F34D 106.8(8) . .
F35D C16D C13D 111.1(6) . .
F36D C16D C13D 110.6(6) . .
F34D C16D C13D 112.8(9) . .
O2A Al1A O4A 107.56(9) . .
O2A Al1A O1A 115.12(10) . .
O4A Al1A O1A 107.44(10) . .
O2A Al1A O3A 107.82(10) . .
O4A Al1A O3A 113.31(9) . .
O1A Al1A O3A 105.77(9) . .
O4B Al1B O2B 107.99(9) . .
O4B Al1B O3B 108.07(9) . .
O2B Al1B O3B 113.68(10) . .
O4B Al1B O1B 115.55(10) . .
O2B Al1B O1B 106.34(9) . .
O3B Al1B O1B 105.40(9) . .
N1 C17 C18 121.2(2) . .
N1 C17 C22 120.5(2) . .
C18 C17 C22 118.3(2) . .
C19 C18 C17 120.9(2) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C18 C19 C20 120.9(2) . .
C18 C19 H19 119.5 . .
C20 C19 H19 119.5 . .
N2 C20 C21 121.4(2) . .
N2 C20 C19 120.5(2) . .
C21 C20 C19 118.1(2) . .
C22 C21 C20 121.0(2) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 C17 120.8(2) . .
C21 C22 H22 119.6 . .
C17 C22 H22 119.6 . .
C28 C23 C24 121.8(2) . .
C28 C23 N1 118.5(2) . .
C24 C23 N1 119.7(2) . .
C23 C24 C25 118.3(3) . .
C23 C24 H24 120.9 . .
C25 C24 H24 120.9 . .
C26 C25 C24 120.5(3) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C27 120.7(3) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C28 C27 C26 119.7(3) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C23 119.1(3) . .
C27 C28 H28 120.5 . .
C23 C28 H28 120.5 . .
C34 C29 C30 121.8(3) . .
C34 C29 N1 119.7(2) . .
C30 C29 N1 118.5(2) . .
C31 C30 C29 118.6(3) . .
C31 C30 H30 120.7 . .
C29 C30 H30 120.7 . .
C30 C31 C32 120.2(3) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C33 C32 C31 120.8(3) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C34 120.0(3) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C29 C34 C33 118.7(3) . .
C29 C34 H34 120.7 . .
C33 C34 H34 120.7 . .
C36 C35 C40 121.5(2) . .
C36 C35 N2 119.7(2) . .
C40 C35 N2 118.8(3) . .
C37 C36 C35 118.9(3) . .
C37 C36 H36 120.5 . .
C35 C36 H36 120.5 . .
C38 C37 C36 119.9(3) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 120.6(3) . .
C37 C38 H38 119.7 . .
C39 C38 H38 119.7 . .
C40 C39 C38 119.9(3) . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C35 119.2(3) . .
C39 C40 H40 120.4 . .
C35 C40 H40 120.4 . .
C42 C41 C46 120.9(3) . .
C42 C41 N2 120.2(2) . .
C46 C41 N2 118.8(2) . .
C43 C42 C41 118.8(3) . .
C43 C42 H42 120.6 . .
C41 C42 H42 120.6 . .
C44 C43 C42 120.4(3) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C43 C44 C45 120.6(3) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
C46 C45 C44 120.3(3) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C45 C46 C41 118.9(3) . .
C45 C46 H46 120.6 . .
C41 C46 H46 120.6 . .
O1A C1A C4A 111.2(2) . .
O1A C1A C2A 109.3(2) . .
C4A C1A C2A 109.5(2) . .
O1A C1A C3A 108.2(2) . .
C4A C1A C3A 109.4(2) . .
C2A C1A C3A 109.2(2) . .
F2A C2A F3A 107.9(3) . .
F2A C2A F1A 107.6(3) . .
F3A C2A F1A 107.7(2) . .
F2A C2A C1A 111.1(2) . .
F3A C2A C1A 110.4(2) . .
F1A C2A C1A 112.0(2) . .
F6A C3A F5A 107.4(2) . .
F6A C3A F4A 107.5(2) . .
F5A C3A F4A 106.7(2) . .
F6A C3A C1A 111.6(2) . .
F5A C3A C1A 110.9(2) . .
F4A C3A C1A 112.5(2) . .
F8A C4A F9A 107.0(2) . .
F8A C4A F7A 107.1(2) . .
F9A C4A F7A 106.9(2) . .
F8A C4A C1A 111.0(2) . .
F9A C4A C1A 111.4(2) . .
F7A C4A C1A 113.1(2) . .
O2A C5A C8A 112.2(2) . .
O2A C5A C7A 109.8(2) . .
C8A C5A C7A 109.1(2) . .
O2A C5A C6A 107.8(2) . .
C8A C5A C6A 108.9(2) . .
C7A C5A C6A 109.0(2) . .
F12A C6A F10A 107.7(2) . .
F12A C6A F11A 107.2(2) . .
F10A C6A F11A 107.7(2) . .
F12A C6A C5A 110.5(2) . .
F10A C6A C5A 112.7(2) . .
F11A C6A C5A 111.0(2) . .
F14A C7A F15A 107.3(3) . .
F14A C7A F13A 107.7(3) . .
F15A C7A F13A 107.5(2) . .
F14A C7A C5A 110.8(2) . .
F15A C7A C5A 111.1(3) . .
F13A C7A C5A 112.2(3) . .
F16A C8A F17A 107.8(2) . .
F16A C8A F18A 107.1(2) . .
F17A C8A F18A 106.7(2) . .
F16A C8A C5A 113.0(2) . .
F17A C8A C5A 110.5(2) . .
F18A C8A C5A 111.5(2) . .
O3A C9A C10A 108.0(2) . .
O3A C9A C11A 109.9(2) . .
C10A C9A C11A 109.0(2) . .
O3A C9A C12A 111.5(2) . .
C10A C9A C12A 109.4(3) . .
C11A C9A C12A 109.1(2) . .
F20A C10A F21A 107.1(3) . .
F20A C10A F19A 108.1(2) . .
F21A C10A F19A 107.2(2) . .
F20A C10A C9A 110.6(2) . .
F21A C10A C9A 111.1(2) . .
F19A C10A C9A 112.5(2) . .
F24A C11A F23A 107.3(2) . .
F24A C11A F22A 107.3(2) . .
F23A C11A F22A 106.8(2) . .
F24A C11A C9A 111.5(2) . .
F23A C11A C9A 110.5(2) . .
F22A C11A C9A 113.0(2) . .
F26A C12A F25A 108.2(3) . .
F26A C12A F27A 107.4(2) . .
F25A C12A F27A 107.0(3) . .
F26A C12A C9A 110.6(3) . .
F25A C12A C9A 112.3(2) . .
F27A C12A C9A 111.1(3) . .
O1B C1B C3B 109.7(2) . .
O1B C1B C2B 107.8(2) . .
C3B C1B C2B 108.9(2) . .
O1B C1B C4B 111.0(2) . .
C3B C1B C4B 110.8(3) . .
C2B C1B C4B 108.6(2) . .
F2B C2B F3B 107.2(2) . .
F2B C2B F1B 107.8(2) . .
F3B C2B F1B 106.9(2) . .
F2B C2B C1B 111.0(2) . .
F3B C2B C1B 111.4(2) . .
F1B C2B C1B 112.3(2) . .
F6B C3B F5B 107.6(3) . .
F6B C3B F4B 108.5(3) . .
F5B C3B F4B 107.2(3) . .
F6B C3B C1B 111.2(3) . .
F5B C3B C1B 109.9(3) . .
F4B C3B C1B 112.3(3) . .
F9B C4B F8B 108.2(3) . .
F9B C4B F7B 108.0(3) . .
F8B C4B F7B 107.3(3) . .
F9B C4B C1B 109.9(3) . .
F8B C4B C1B 111.0(3) . .
F7B C4B C1B 112.2(3) . .
O2B C5B C7B 109.9(2) . .
O2B C5B C6B 108.1(2) . .
C7B C5B C6B 109.7(2) . .
O2B C5B C8B 111.2(2) . .
C7B C5B C8B 109.5(2) . .
C6B C5B C8B 108.5(2) . .
F11B C6B F12B 107.7(2) . .
F11B C6B F10B 107.3(2) . .
F12B C6B F10B 107.7(2) . .
F11B C6B C5B 110.2(2) . .
F12B C6B C5B 110.9(2) . .
F10B C6B C5B 112.8(2) . .
F14B C7B F15B 106.9(2) . .
F14B C7B F13B 107.4(2) . .
F15B C7B F13B 106.9(2) . .
F14B C7B C5B 111.7(2) . .
F15B C7B C5B 111.3(2) . .
F13B C7B C5B 112.3(2) . .
F18B C8B F16B 106.8(2) . .
F18B C8B F17B 106.8(2) . .
F16B C8B F17B 107.2(2) . .
F18B C8B C5B 111.9(2) . .
F16B C8B C5B 113.3(2) . .
F17B C8B C5B 110.4(2) . .
O3B C9B C12B 110.5(2) . .
O3B C9B C10B 111.0(2) . .
C12B C9B C10B 109.3(2) . .
O3B C9B C11B 107.3(2) . .
C12B C9B C11B 109.1(2) . .
C10B C9B C11B 109.5(2) . .
F21B C10B F20B 107.5(3) . .
F21B C10B F19B 108.0(3) . .
F20B C10B F19B 107.6(3) . .
F21B C10B C9B 111.3(3) . .
F20B C10B C9B 110.5(2) . .
F19B C10B C9B 111.8(3) . .
F23B C11B F24B 106.7(3) . .
F23B C11B F22B 107.0(3) . .
F24B C11B F22B 107.6(2) . .
F23B C11B C9B 111.3(2) . .
F24B C11B C9B 111.3(3) . .
F22B C11B C9B 112.7(3) . .
F26B C12B F27B 107.3(3) . .
F26B C12B F25B 107.2(2) . .
F27B C12B F25B 107.1(3) . .
F26B C12B C9B 110.7(2) . .
F27B C12B C9B 111.6(2) . .
F25B C12B C9B 112.7(3) . .
C17 N1 C23 122.5(2) . .
C17 N1 C29 121.6(2) . .
C23 N1 C29 115.8(2) . .
C20 N2 C41 122.2(2) . .
C20 N2 C35 120.6(2) . .
C41 N2 C35 117.2(2) . .
C1A O1A Al1A 150.39(18) . .
C5A O2A Al1A 147.71(18) . .
C9A O3A Al1A 148.31(18) . .
C13C O4A C13A 5.6(6) . .
C13C O4A Al1A 145.7(5) . .
C13A O4A Al1A 151.2(2) . .
C1B O1B Al1B 147.70(18) . .
C5B O2B Al1B 146.75(17) . .
C9B O3B Al1B 147.76(17) . .
C13B O4B C13D 7.9(5) . .
C13B O4B Al1B 146.9(3) . .
C13D O4B Al1B 148.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C13A O4A 1.359(4) .
C13A C14A 1.549(5) .
C13A C15A 1.550(6) .
C13A C16A 1.560(5) .
C14A F29A 1.320(6) .
C14A F30A 1.341(5) .
C14A F28A 1.345(6) .
C15A F31A 1.331(5) .
C15A F33A 1.333(4) .
C15A F32A 1.353(5) .
C16A F35A 1.321(5) .
C16A F36A 1.333(4) .
C16A F34A 1.343(5) .
C13C O4A 1.346(14) .
C13C C16C 1.529(12) .
C13C C14C 1.551(13) .
C13C C15C 1.556(13) .
C14C F29C 1.333(13) .
C14C F30C 1.335(11) .
C14C F28C 1.335(12) .
C15C F31C 1.334(12) .
C15C F33C 1.337(12) .
C15C F32C 1.338(12) .
C16C F36C 1.332(11) .
C16C F35C 1.332(12) .
C16C F34C 1.343(12) .
C13B O4B 1.357(7) .
C13B C15B 1.532(9) .
C13B C14B 1.540(9) .
C13B C16B 1.559(8) .
C14B F28B 1.338(9) .
C14B F29B 1.342(8) .
C14B F30B 1.342(9) .
C15B F32B 1.326(8) .
C15B F31B 1.346(8) .
C15B F33B 1.346(8) .
C16B F36B 1.327(7) .
C16B F35B 1.328(7) .
C16B F34B 1.330(8) .
C13D O4B 1.370(9) .
C13D C14D 1.530(10) .
C13D C15D 1.543(10) .
C13D C16D 1.546(10) .
C14D F30D 1.328(10) .
C14D F29D 1.333(10) .
C14D F28D 1.344(10) .
C15D F31D 1.331(10) .
C15D F33D 1.332(10) .
C15D F32D 1.332(9) .
C16D F35D 1.324(9) .
C16D F36D 1.327(8) .
C16D F34D 1.330(9) .
Al1A O2A 1.7258(19) .
Al1A O4A 1.726(2) .
Al1A O1A 1.7264(18) .
Al1A O3A 1.7281(19) .
Al1B O4B 1.7225(19) .
Al1B O2B 1.727(2) .
Al1B O3B 1.7280(18) .
Al1B O1B 1.7295(18) .
C17 N1 1.344(3) .
C17 C18 1.434(4) .
C17 C22 1.436(4) .
C18 C19 1.344(4) .
C18 H18 0.9500 .
C19 C20 1.437(4) .
C19 H19 0.9500 .
C20 N2 1.349(3) .
C20 C21 1.435(4) .
C21 C22 1.345(4) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C28 1.385(4) .
C23 C24 1.387(4) .
C23 N1 1.437(3) .
C24 C25 1.387(4) .
C24 H24 0.9500 .
C25 C26 1.377(4) .
C25 H25 0.9500 .
C26 C27 1.387(4) .
C26 H26 0.9500 .
C27 C28 1.383(4) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C34 1.384(4) .
C29 C30 1.388(4) .
C29 N1 1.443(3) .
C30 C31 1.380(4) .
C30 H30 0.9500 .
C31 C32 1.382(4) .
C31 H31 0.9500 .
C32 C33 1.376(4) .
C32 H32 0.9500 .
C33 C34 1.386(4) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.385(4) .
C35 C40 1.387(4) .
C35 N2 1.436(3) .
C36 C37 1.385(4) .
C36 H36 0.9500 .
C37 C38 1.384(4) .
C37 H37 0.9500 .
C38 C39 1.387(4) .
C38 H38 0.9500 .
C39 C40 1.377(4) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.393(4) .
C41 C46 1.401(4) .
C41 N2 1.428(3) .
C42 C43 1.380(4) .
C42 H42 0.9500 .
C43 C44 1.377(4) .
C43 H43 0.9500 .
C44 C45 1.383(4) .
C44 H44 0.9500 .
C45 C46 1.373(4) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C1A O1A 1.354(3) .
C1A C4A 1.548(4) .
C1A C2A 1.553(4) .
C1A C3A 1.554(4) .
C2A F2A 1.323(4) .
C2A F3A 1.332(3) .
C2A F1A 1.338(3) .
C3A F6A 1.330(3) .
C3A F5A 1.336(3) .
C3A F4A 1.340(3) .
C4A F8A 1.330(3) .
C4A F9A 1.335(3) .
C4A F7A 1.341(3) .
C5A O2A 1.353(3) .
C5A C8A 1.546(4) .
C5A C7A 1.556(4) .
C5A C6A 1.563(4) .
C6A F12A 1.330(3) .
C6A F10A 1.332(3) .
C6A F11A 1.335(4) .
C7A F14A 1.327(3) .
C7A F15A 1.334(3) .
C7A F13A 1.341(4) .
C8A F16A 1.330(3) .
C8A F17A 1.330(3) .
C8A F18A 1.339(3) .
C9A O3A 1.357(3) .
C9A C10A 1.548(4) .
C9A C11A 1.552(4) .
C9A C12A 1.554(4) .
C10A F20A 1.322(3) .
C10A F21A 1.336(3) .
C10A F19A 1.337(3) .
C11A F24A 1.327(3) .
C11A F23A 1.338(3) .
C11A F22A 1.340(3) .
C12A F26A 1.326(4) .
C12A F25A 1.336(3) .
C12A F27A 1.341(4) .
C1B O1B 1.353(3) .
C1B C3B 1.548(5) .
C1B C2B 1.559(4) .
C1B C4B 1.563(4) .
C2B F2B 1.323(3) .
C2B F3B 1.337(3) .
C2B F1B 1.343(3) .
C3B F6B 1.322(4) .
C3B F5B 1.331(3) .
C3B F4B 1.342(4) .
C4B F9B 1.328(4) .
C4B F8B 1.330(4) .
C4B F7B 1.336(3) .
C5B O2B 1.355(3) .
C5B C7B 1.544(4) .
C5B C6B 1.548(4) .
C5B C8B 1.555(4) .
C6B F11B 1.327(3) .
C6B F12B 1.332(3) .
C6B F10B 1.342(3) .
C7B F14B 1.326(3) .
C7B F15B 1.335(3) .
C7B F13B 1.346(3) .
C8B F18B 1.332(3) .
C8B F16B 1.334(3) .
C8B F17B 1.336(3) .
C9B O3B 1.355(3) .
C9B C12B 1.547(4) .
C9B C10B 1.551(4) .
C9B C11B 1.556(4) .
C10B F21B 1.327(4) .
C10B F20B 1.327(4) .
C10B F19B 1.339(3) .
C11B F23B 1.332(3) .
C11B F24B 1.332(4) .
C11B F22B 1.339(3) .
C12B F26B 1.330(3) .
C12B F27B 1.334(4) .
C12B F25B 1.337(3) .
