#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:32:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179250 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/70/4317050.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_4317050
loop_
_publ_author_name
'M. Rajeswara Rao'
'R. Bolligarla'
'Ray J. Butcher'
'M. Ravikanth'
_publ_section_title
;
 Hexa Boron-Dipyrromethene Cyclotriphosphazenes: Synthesis, Crystal
 Structure, and Photophysical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10606
_journal_page_last               10616
_journal_paper_doi               10.1021/ic1016092
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C90 H60 B6 F12 N15 O6 P3, 4(C H Cl3) '
_chemical_formula_sum            'C94 H64 B6 Cl12 F12 N15 O6 P3'
_chemical_formula_weight         2310.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.7660(10)
_cell_angle_beta                 95.282(2)
_cell_angle_gamma                108.2550(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1730(12)
_cell_length_b                   19.7737(18)
_cell_length_c                   20.3065(18)
_cell_measurement_reflns_used    6836
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.25
_cell_volume                     4966.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       '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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51819
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.9724
_exptl_absorpt_correction_T_min  0.8495
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.351
_refine_diff_density_min         -2.119
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1354
_refine_ls_number_reflns         19315
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1773P)²+16.5910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2628
_refine_ls_wR_factor_ref         0.2871
_reflns_number_gt                14264
_reflns_number_total             19315
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic1016092_si_002.cif
_cod_data_source_block           skd764am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317050
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.21550(8) 0.29747(6) 0.25318(5) 0.0127(2) Uani 1 1 d . . .
P2 P 0.24572(8) 0.24700(6) 0.37375(5) 0.0126(2) Uani 1 1 d . . .
P3 P 0.24129(9) 0.16524(6) 0.25591(5) 0.0136(2) Uani 1 1 d . . .
F1A F 0.8010(2) 0.50363(15) 0.24035(14) 0.0251(6) Uani 1 1 d . . .
F2A F 0.7355(2) 0.39144(15) 0.18439(14) 0.0268(6) Uani 1 1 d . . .
F3A F 0.1142(2) 0.44217(17) -0.04353(15) 0.0332(7) Uani 1 1 d . . .
F4A F 0.2499(2) 0.45322(15) 0.03794(15) 0.0295(7) Uani 1 1 d . . .
F1B F 0.5752(2) 0.08981(15) 0.44865(15) 0.0305(7) Uani 1 1 d . . .
F2B F 0.5991(2) 0.08192(16) 0.55931(15) 0.0319(7) Uani 1 1 d . . .
F3B F 0.2440(2) 0.50389(14) 0.45884(14) 0.0246(6) Uani 1 1 d . . .
F4B F 0.1204(2) 0.54040(15) 0.50877(15) 0.0272(6) Uani 1 1 d . . .
F1C F -0.0426(3) -0.0540(3) 0.41477(17) 0.0586(11) Uani 1 1 d . . .
F2C F -0.0493(4) -0.1642(2) 0.3718(3) 0.0754(14) Uani 1 1 d . . .
F3C F 0.4916(3) 0.15474(17) -0.05542(15) 0.0364(7) Uani 1 1 d . . .
F4C F 0.3101(3) 0.12293(17) -0.05874(14) 0.0339(7) Uani 1 1 d . . .
O1A O 0.2934(2) 0.36708(15) 0.22960(15) 0.0152(6) Uani 1 1 d . . .
O2A O 0.1015(2) 0.29949(16) 0.22074(15) 0.0165(6) Uani 1 1 d . . .
O1B O 0.3583(2) 0.27547(15) 0.41859(14) 0.0131(6) Uani 1 1 d . . .
O2B O 0.1700(2) 0.23287(16) 0.43114(14) 0.0152(6) Uani 1 1 d . . .
O1C O 0.1397(2) 0.09816(16) 0.22763(15) 0.0164(6) Uani 1 1 d . . .
O2C O 0.3324(2) 0.13405(16) 0.23431(15) 0.0168(6) Uani 1 1 d . . .
N1 N 0.2198(3) 0.30501(18) 0.33169(17) 0.0134(7) Uani 1 1 d . . .
N2 N 0.2425(3) 0.17407(19) 0.33398(18) 0.0153(7) Uani 1 1 d . . .
N3 N 0.2435(3) 0.23261(19) 0.21821(17) 0.0150(7) Uani 1 1 d . . .
N1A N 0.6412(3) 0.4758(2) 0.16191(19) 0.0193(8) Uani 1 1 d . . .
N2A N 0.6352(3) 0.4229(2) 0.26808(18) 0.0163(8) Uani 1 1 d . . .
N3A N 0.0683(3) 0.4180(2) 0.0658(2) 0.0208(8) Uani 1 1 d . . .
N4A N 0.1317(3) 0.3347(2) -0.00376(19) 0.0211(8) Uani 1 1 d . . .
N1B N 0.6408(3) 0.1993(2) 0.52325(19) 0.0208(8) Uani 1 1 d . . .
N2B N 0.4526(3) 0.1204(2) 0.51752(19) 0.0204(8) Uani 1 1 d . . .
N3B N 0.1306(3) 0.4224(2) 0.5244(2) 0.0207(8) Uani 1 1 d . . .
N4B N 0.0583(3) 0.4461(2) 0.41566(19) 0.0186(8) Uani 1 1 d . . .
N1C N -0.1014(4) -0.0890(2) 0.2979(2) 0.0319(10) Uani 1 1 d . . .
N2C N 0.0894(4) -0.0622(2) 0.3445(2) 0.0303(10) Uani 1 1 d . . .
N3C N 0.4201(3) 0.2140(2) 0.02838(19) 0.0229(9) Uani 1 1 d . . .
N4C N 0.4081(3) 0.0873(2) 0.0305(2) 0.0228(9) Uani 1 1 d . . .
C1A C 0.2975(3) 0.4382(2) 0.2427(2) 0.0148(8) Uani 1 1 d . . .
C2A C 0.3969(3) 0.4892(2) 0.2379(2) 0.0143(8) Uani 1 1 d . . .
C3A C 0.4038(4) 0.5613(2) 0.2440(2) 0.0179(9) Uani 1 1 d . . .
H3AA H 0.4701 0.5968 0.2397 0.021 Uiso 1 1 calc R . .
C4A C 0.3156(4) 0.5819(2) 0.2561(2) 0.0209(10) Uani 1 1 d . . .
H4AA H 0.3215 0.6313 0.2601 0.025 Uiso 1 1 calc R . .
C5A C 0.2183(4) 0.5304(3) 0.2622(2) 0.0231(10) Uani 1 1 d . . .
H5AA H 0.1581 0.5446 0.2714 0.028 Uiso 1 1 calc R . .
C6A C 0.2085(4) 0.4580(2) 0.2551(2) 0.0205(10) Uani 1 1 d . . .
H6AA H 0.1417 0.4227 0.2587 0.025 Uiso 1 1 calc R . .
C7A C 0.4949(3) 0.4694(2) 0.2271(2) 0.0139(8) Uani 1 1 d . . .
C8A C 0.5457(3) 0.4895(2) 0.1718(2) 0.0166(9) Uani 1 1 d . . .
C9A C 0.5148(4) 0.5202(2) 0.1158(2) 0.0208(10) Uani 1 1 d . . .
H9AA H 0.4527 0.5346 0.1088 0.025 Uiso 1 1 calc R . .
C10A C 0.5924(4) 0.5250(3) 0.0734(2) 0.0265(11) Uani 1 1 d . . .
H10A H 0.5936 0.5436 0.0317 0.032 Uiso 1 1 calc R . .
C11A C 0.6686(4) 0.4976(3) 0.1031(2) 0.0248(10) Uani 1 1 d . . .
H11A H 0.7309 0.4948 0.0845 0.030 Uiso 1 1 calc R . .
C12A C 0.6590(4) 0.3913(3) 0.3208(2) 0.0214(10) Uani 1 1 d . . .
H12A H 0.7223 0.3784 0.3291 0.026 Uiso 1 1 calc R . .
C13A C 0.5770(4) 0.3802(3) 0.3618(2) 0.0209(10) Uani 1 1 d . . .
H13A H 0.5741 0.3582 0.4017 0.025 Uiso 1 1 calc R . .
C14A C 0.5006(4) 0.4073(2) 0.3332(2) 0.0164(9) Uani 1 1 d . . .
H14A H 0.4355 0.4074 0.3498 0.020 Uiso 1 1 calc R . .
C15A C 0.5377(3) 0.4348(2) 0.2746(2) 0.0150(9) Uani 1 1 d . . .
C16A C 0.0156(3) 0.2390(2) 0.1933(2) 0.0170(9) Uani 1 1 d . . .
C17A C -0.0221(4) 0.2356(2) 0.1266(2) 0.0204(9) Uani 1 1 d . . .
C18A C -0.1084(4) 0.1759(3) 0.0982(3) 0.0293(12) Uani 1 1 d . . .
H18A H -0.1351 0.1720 0.0525 0.035 Uiso 1 1 calc R . .
C19A C -0.1555(5) 0.1222(3) 0.1362(3) 0.0350(13) Uani 1 1 d . . .
H19A H -0.2146 0.0819 0.1165 0.042 Uiso 1 1 calc R . .
C20A C -0.1169(4) 0.1268(3) 0.2032(3) 0.0278(11) Uani 1 1 d . . .
H20A H -0.1491 0.0898 0.2291 0.033 Uiso 1 1 calc R . .
C21A C -0.0310(4) 0.1861(2) 0.2318(2) 0.0197(9) Uani 1 1 d . . .
H21A H -0.0044 0.1902 0.2776 0.024 Uiso 1 1 calc R . .
C22A C 0.0292(3) 0.2943(2) 0.0865(2) 0.0177(9) Uani 1 1 d . . .
C23A C 0.0187(4) 0.3614(2) 0.1011(2) 0.0191(9) Uani 1 1 d . . .
C24A C -0.0433(4) 0.3855(3) 0.1443(2) 0.0229(10) Uani 1 1 d . . .
H24A H -0.0860 0.3582 0.1742 0.027 Uiso 1 1 calc R . .
C25A C -0.0313(4) 0.4556(3) 0.1356(2) 0.0250(10) Uani 1 1 d . . .
H25A H -0.0640 0.4858 0.1581 0.030 Uiso 1 1 calc R . .
C26A C 0.0386(4) 0.4740(3) 0.0871(2) 0.0232(10) Uani 1 1 d . . .
H26A H 0.0616 0.5197 0.0715 0.028 Uiso 1 1 calc R . .
C27A C 0.1728(4) 0.3052(3) -0.0519(3) 0.0304(12) Uani 1 1 d . . .
H27A H 0.2096 0.3304 -0.0851 0.036 Uiso 1 1 calc R . .
C28A C 0.1548(4) 0.2333(3) -0.0470(3) 0.0320(12) Uani 1 1 d . . .
H28A H 0.1759 0.2010 -0.0756 0.038 Uiso 1 1 calc R . .
C29A C 0.1005(4) 0.2174(3) 0.0072(2) 0.0252(10) Uani 1 1 d . . .
H29A H 0.0777 0.1720 0.0234 0.030 Uiso 1 1 calc R . .
C30A C 0.0847(4) 0.2806(2) 0.0343(2) 0.0206(10) Uani 1 1 d . . .
C1B C 0.3894(3) 0.3260(2) 0.4752(2) 0.0126(8) Uani 1 1 d . . .
C2B C 0.4604(3) 0.3141(2) 0.5251(2) 0.0147(8) Uani 1 1 d . . .
C3B C 0.5012(4) 0.3656(3) 0.5794(2) 0.0212(10) Uani 1 1 d . . .
H3BA H 0.5502 0.3588 0.6135 0.025 Uiso 1 1 calc R . .
C4B C 0.4717(4) 0.4272(2) 0.5849(2) 0.0213(10) Uani 1 1 d . . .
H4BA H 0.4998 0.4620 0.6228 0.026 Uiso 1 1 calc R . .
C5B C 0.4011(4) 0.4377(2) 0.5350(2) 0.0187(9) Uani 1 1 d . . .
H5BA H 0.3808 0.4798 0.5388 0.022 Uiso 1 1 calc R . .
C6B C 0.3600(3) 0.3875(2) 0.4795(2) 0.0155(9) Uani 1 1 d . . .
H6BA H 0.3124 0.3950 0.4449 0.019 Uiso 1 1 calc R . .
C7B C 0.4941(4) 0.2489(2) 0.5205(2) 0.0168(9) Uani 1 1 d . . .
C8B C 0.6045(4) 0.2579(2) 0.5224(2) 0.0193(9) Uani 1 1 d . . .
C9B C 0.6952(4) 0.3206(3) 0.5270(2) 0.0233(10) Uani 1 1 d . . .
H9BA H 0.6943 0.3685 0.5276 0.028 Uiso 1 1 calc R . .
C10B C 0.7857(4) 0.2988(3) 0.5304(3) 0.0295(11) Uani 1 1 d . . .
H10B H 0.8586 0.3287 0.5334 0.035 Uiso 1 1 calc R . .
C11B C 0.7488(4) 0.2244(3) 0.5284(3) 0.0272(11) Uani 1 1 d . . .
H11B H 0.7940 0.1953 0.5305 0.033 Uiso 1 1 calc R . .
C12B C 0.3660(4) 0.0641(3) 0.5231(2) 0.0254(11) Uani 1 1 d . . .
H12B H 0.3662 0.0161 0.5238 0.030 Uiso 1 1 calc R . .
C13B C 0.2756(4) 0.0860(3) 0.5277(2) 0.0259(11) Uani 1 1 d . . .
H13B H 0.2046 0.0561 0.5312 0.031 Uiso 1 1 calc R . .
C14B C 0.3088(4) 0.1592(2) 0.5261(2) 0.0202(9) Uani 1 1 d . . .
H14B H 0.2651 0.1892 0.5290 0.024 Uiso 1 1 calc R . .
C15B C 0.4195(4) 0.1812(2) 0.5194(2) 0.0180(9) Uani 1 1 d . . .
C16B C 0.0581(3) 0.2017(2) 0.4157(2) 0.0163(9) Uani 1 1 d . . .
C17B C -0.0063(3) 0.2459(2) 0.4176(2) 0.0166(9) Uani 1 1 d . . .
C18B C -0.1173(4) 0.2129(3) 0.4018(2) 0.0227(10) Uani 1 1 d . . .
H18B H -0.1631 0.2417 0.4017 0.027 Uiso 1 1 calc R . .
C19B C -0.1619(4) 0.1396(3) 0.3864(2) 0.0263(11) Uani 1 1 d . . .
H19B H -0.2378 0.1183 0.3763 0.032 Uiso 1 1 calc R . .
C21B C 0.0156(4) 0.1283(2) 0.4008(2) 0.0208(10) Uani 1 1 d . . .
H21B H 0.0617 0.0997 0.4009 0.025 Uiso 1 1 calc R . .
C20B C -0.0957(4) 0.0964(3) 0.3855(2) 0.0255(11) Uani 1 1 d . . .
H20B H -0.1261 0.0459 0.3747 0.031 Uiso 1 1 calc R . .
C22B C 0.0386(3) 0.3245(2) 0.4381(2) 0.0165(9) Uani 1 1 d . . .
C23B C 0.0911(3) 0.3493(2) 0.5029(2) 0.0175(9) Uani 1 1 d . . .
C24B C 0.1022(4) 0.3125(3) 0.5580(2) 0.0237(10) Uani 1 1 d . . .
H24B H 0.0813 0.2619 0.5579 0.028 Uiso 1 1 calc R . .
C25B C 0.1491(4) 0.3631(3) 0.6121(3) 0.0326(12) Uani 1 1 d . . .
H25B H 0.1670 0.3541 0.6562 0.039 Uiso 1 1 calc R . .
C26B C 0.1652(4) 0.4306(3) 0.5896(2) 0.0274(11) Uani 1 1 d . . .
H26B H 0.1960 0.4753 0.6166 0.033 Uiso 1 1 calc R . .
C27B C 0.0195(4) 0.4786(3) 0.3689(2) 0.0238(10) Uani 1 1 d . . .
H27B H 0.0326 0.5288 0.3710 0.029 Uiso 1 1 calc R . .
C28B C -0.0431(4) 0.4280(3) 0.3165(2) 0.0246(10) Uani 1 1 d . . .
H28B H -0.0794 0.4374 0.2775 0.029 Uiso 1 1 calc R . .
C29B C -0.0419(4) 0.3612(3) 0.3326(2) 0.0222(10) Uani 1 1 d . . .
H29B H -0.0763 0.3163 0.3063 0.027 Uiso 1 1 calc R . .
C30B C 0.0203(3) 0.3727(2) 0.3955(2) 0.0185(9) Uani 1 1 d . . .
C1C C 0.1280(3) 0.0558(2) 0.1671(2) 0.0170(9) Uani 1 1 d . . .
C2C C 0.0772(4) -0.0175(2) 0.1676(2) 0.0199(9) Uani 1 1 d . . .
C3C C 0.0603(4) -0.0624(3) 0.1085(3) 0.0272(11) Uani 1 1 d . . .
H3CA H 0.0256 -0.1125 0.1076 0.033 Uiso 1 1 calc R . .
C4C C 0.0940(4) -0.0342(3) 0.0504(2) 0.0270(11) Uani 1 1 d . . .
H4CA H 0.0827 -0.0652 0.0102 0.032 Uiso 1 1 calc R . .
C5C C 0.1438(4) 0.0386(3) 0.0512(2) 0.0256(11) Uani 1 1 d . . .
H5CA H 0.1664 0.0575 0.0115 0.031 Uiso 1 1 calc R . .
C6C C 0.1610(4) 0.0846(3) 0.1099(2) 0.0209(10) Uani 1 1 d . . .
H6CA H 0.1948 0.1348 0.1107 0.025 Uiso 1 1 calc R . .
C7C C 0.0420(4) -0.0446(2) 0.2307(2) 0.0214(10) Uani 1 1 d . . .
C8C C -0.0674(4) -0.0682(3) 0.2382(2) 0.0252(11) Uani 1 1 d . . .
C9C C -0.1583(4) -0.0707(3) 0.1942(3) 0.0342(13) Uani 1 1 d . . .
H9CA H -0.1585 -0.0599 0.1495 0.041 Uiso 1 1 calc R . .
C10C C -0.2467(5) -0.0918(4) 0.2282(3) 0.0510(18) Uani 1 1 d . . .
H10C H -0.3193 -0.0982 0.2115 0.061 Uiso 1 1 calc R . .
C11C C -0.2092(5) -0.1021(4) 0.2920(3) 0.0479(17) Uani 1 1 d . . .
H11C H -0.2530 -0.1163 0.3264 0.058 Uiso 1 1 calc R . .
C12C C 0.1807(5) -0.0499(3) 0.3860(3) 0.0375(13) Uani 1 1 d . . .
H12C H 0.1835 -0.0598 0.4310 0.045 Uiso 1 1 calc R . .
C13C C 0.2695(5) -0.0210(3) 0.3539(3) 0.0380(14) Uani 1 1 d . . .
H13C H 0.3427 -0.0063 0.3730 0.046 Uiso 1 1 calc R . .
C14C C 0.2322(4) -0.0172(3) 0.2889(3) 0.0297(11) Uani 1 1 d . . .
H14C H 0.2751 -0.0007 0.2547 0.036 Uiso 1 1 calc R . .
C15C C 0.1193(4) -0.0422(3) 0.2829(2) 0.0253(10) Uani 1 1 d . . .
C16C C 0.4432(3) 0.1666(2) 0.2535(2) 0.0169(9) Uani 1 1 d . . .
C17C C 0.5075(4) 0.1850(2) 0.2034(2) 0.0198(9) Uani 1 1 d . . .
C18C C 0.6186(4) 0.2136(3) 0.2206(3) 0.0301(12) Uani 1 1 d . . .
H18C H 0.6641 0.2273 0.1870 0.036 Uiso 1 1 calc R . .
C19C C 0.6633(4) 0.2223(3) 0.2867(3) 0.0319(12) Uani 1 1 d . . .
H19C H 0.7392 0.2417 0.2983 0.038 Uiso 1 1 calc R . .
C20C C 0.5964(4) 0.2024(3) 0.3359(2) 0.0258(11) Uani 1 1 d . . .
H20C H 0.6271 0.2079 0.3810 0.031 Uiso 1 1 calc R . .
C21C C 0.4863(4) 0.1750(2) 0.3199(2) 0.0200(9) Uani 1 1 d . . .
H21C H 0.4407 0.1620 0.3536 0.024 Uiso 1 1 calc R . .
C22C C 0.4637(3) 0.1703(3) 0.1316(2) 0.0194(9) Uani 1 1 d . . .
C23C C 0.4507(4) 0.2259(3) 0.0974(2) 0.0196(9) Uani 1 1 d . . .
C24C C 0.4578(4) 0.2962(3) 0.1199(3) 0.0267(11) Uani 1 1 d . . .
H24C H 0.4766 0.3182 0.1647 0.032 Uiso 1 1 calc R . .
C25C C 0.4329(5) 0.3279(3) 0.0657(3) 0.0340(13) Uani 1 1 d . . .
H25C H 0.4310 0.3756 0.0659 0.041 Uiso 1 1 calc R . .
C26C C 0.4105(4) 0.2757(3) 0.0094(3) 0.0308(12) Uani 1 1 d . . .
H26C H 0.3916 0.2831 -0.0351 0.037 Uiso 1 1 calc R . .
C27C C 0.3861(4) 0.0161(3) 0.0135(3) 0.0303(12) Uani 1 1 d . . .
H27C H 0.3629 -0.0078 -0.0304 0.036 Uiso 1 1 calc R . .
C28C C 0.4024(5) -0.0172(3) 0.0700(3) 0.0346(12) Uani 1 1 d . . .
H28C H 0.3916 -0.0668 0.0714 0.042 Uiso 1 1 calc R . .
C29C C 0.4371(4) 0.0361(3) 0.1229(3) 0.0292(11) Uani 1 1 d . . .
H29C H 0.4559 0.0299 0.1678 0.035 Uiso 1 1 calc R . .
C30C C 0.4400(4) 0.1016(3) 0.0987(2) 0.0219(10) Uani 1 1 d . . .
B1A B 0.7084(4) 0.4485(3) 0.2133(3) 0.0201(11) Uani 1 1 d . . .
B2A B 0.1442(4) 0.4149(3) 0.0129(3) 0.0229(11) Uani 1 1 d . . .
B1B B 0.5673(5) 0.1199(3) 0.5112(3) 0.0225(11) Uani 1 1 d . . .
B2B B 0.1413(4) 0.4823(3) 0.4782(3) 0.0214(11) Uani 1 1 d . . .
B1C B -0.0278(5) -0.0941(4) 0.3602(3) 0.0359(15) Uani 1 1 d . . .
B2C B 0.4066(5) 0.1443(3) -0.0168(3) 0.0250(12) Uani 1 1 d . . .
Cl1 Cl 0.47408(19) 0.02896(12) 0.69908(11) 0.0731(6) Uani 1 1 d D . .
Cl2 Cl 0.50882(16) 0.17972(12) 0.68831(10) 0.0634(5) Uani 1 1 d D . .
Cl3 Cl 0.6307(3) 0.13755(15) 0.79413(11) 0.0995(9) Uani 1 1 d D . .
C91 C 0.5679(6) 0.1160(4) 0.7117(3) 0.0592(19) Uani 1 1 d D . .
H91 H 0.6250 0.1168 0.6823 0.071 Uiso 1 1 calc R . .
Cl4 Cl -0.3956(2) -0.27258(14) 0.17751(12) 0.0848(7) Uani 1 1 d D . .
Cl5 Cl -0.33738(19) -0.27939(13) 0.31685(11) 0.0725(6) Uani 1 1 d D . .
Cl6 Cl -0.2505(2) -0.34928(13) 0.21708(11) 0.0775(6) Uani 1 1 d D . .
C92 C -0.2941(7) -0.2768(5) 0.2376(4) 0.081(3) Uani 1 1 d D . .
H92 H -0.2313 -0.2320 0.2391 0.097 Uiso 1 1 calc R . .
Cl7 Cl 0.8173(2) 0.25743(18) -0.06095(11) 0.0715(7) Uani 0.894(3) 1 d PDU A 1
Cl8 Cl 0.71212(19) 0.31754(16) 0.03602(11) 0.0651(7) Uani 0.894(3) 1 d PDU A 1
Cl9 Cl 0.6992(2) 0.35031(15) -0.10088(16) 0.0868(9) Uani 0.894(3) 1 d PDU A 1
C93A C 0.7060(5) 0.2868(4) -0.0469(3) 0.0509(17) Uani 0.894(3) 1 d PD A 1
H93A H 0.6391 0.2445 -0.0586 0.061 Uiso 0.894(3) 1 calc PR A 1
Cl10 Cl 0.6949(15) 0.3733(9) -0.0558(10) 0.0715(7) Uani 0.106(3) 1 d PDU A 2
Cl11 Cl 0.7033(16) 0.2759(12) 0.0378(6) 0.0651(7) Uani 0.106(3) 1 d PDU A 2
Cl12 Cl 0.8397(13) 0.2984(13) -0.0627(12) 0.0868(9) Uani 0.106(3) 1 d PDU A 2
C93B C 0.7060(5) 0.2868(4) -0.0469(3) 0.0509(17) Uani 0.106(3) 1 d PD A 2
H93B H 0.6509 0.2472 -0.0771 0.061 Uiso 0.106(3) 1 calc PR A 2
Cl13 Cl 1.1740(3) 0.7311(3) 0.30664(17) 0.1263(14) Uani 0.884(4) 1 d PDU B 1
Cl14 Cl 1.0078(3) 0.63295(16) 0.2221(3) 0.1329(17) Uani 0.884(4) 1 d PDU B 1
Cl15 Cl 1.0402(3) 0.77864(14) 0.21019(18) 0.0986(10) Uani 0.884(4) 1 d PDU B 1
C94A C 1.0948(10) 0.7174(5) 0.2341(6) 0.167(8) Uani 0.884(4) 1 d PD B 1
H94A H 1.1454 0.7165 0.2005 0.201 Uiso 0.884(4) 1 calc PR B 1
Cl16 Cl 1.1943(18) 0.6999(17) 0.1891(11) 0.1263(14) Uani 0.116(4) 1 d PDU B 2
Cl17 Cl 1.024(2) 0.6396(10) 0.2654(17) 0.1329(17) Uani 0.116(4) 1 d PDU B 2
Cl18 Cl 1.1673(19) 0.7790(9) 0.3030(9) 0.0986(10) Uani 0.116(4) 1 d PDU B 2
C94B C 1.0948(10) 0.7174(5) 0.2341(6) 0.167(8) Uani 0.116(4) 1 d PD B 2
H94B H 1.0655 0.7349 0.1963 0.201 Uiso 0.116(4) 1 d PR B 2
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N3 P1 O1A 105.88(18) . . ?
N3 P1 N1 117.97(19) . . ?
O1A P1 N1 111.04(18) . . ?
N3 P1 O2A 110.71(18) . . ?
O1A P1 O2A 100.56(16) . . ?
N1 P1 O2A 109.24(18) . . ?
O1B P2 N2 105.67(17) . . ?
O1B P2 N1 113.87(17) . . ?
N2 P2 N1 117.13(19) . . ?
O1B P2 O2B 98.68(16) . . ?
N2 P2 O2B 110.98(18) . . ?
N1 P2 O2B 108.97(18) . . ?
N2 P3 O1C 106.39(18) . . ?
N2 P3 N3 117.53(19) . . ?
O1C P3 N3 111.30(18) . . ?
N2 P3 O2C 111.84(18) . . ?
O1C P3 O2C 98.31(16) . . ?
N3 P3 O2C 109.73(18) . . ?
C1A O1A P1 129.3(3) . . ?
C16A O2A P1 124.4(3) . . ?
C1B O1B P2 128.1(3) . . ?
C16B O2B P2 120.7(3) . . ?
C1C O1C P3 125.3(3) . . ?
C16C O2C P3 125.2(3) . . ?
P1 N1 P2 121.2(2) . . ?
P3 N2 P2 121.8(2) . . ?
P1 N3 P3 120.6(2) . . ?
C11A N1A C8A 107.4(4) . . ?
C11A N1A B1A 126.9(4) . . ?
C8A N1A B1A 125.3(4) . . ?
C12A N2A C15A 107.8(4) . . ?
C12A N2A B1A 126.2(4) . . ?
C15A N2A B1A 125.7(4) . . ?
C26A N3A C23A 107.3(4) . . ?
C26A N3A B2A 127.4(4) . . ?
C23A N3A B2A 125.3(4) . . ?
C27A N4A C30A 106.9(4) . . ?
C27A N4A B2A 127.6(4) . . ?
C30A N4A B2A 125.2(4) . . ?
C11B N1B C8B 107.2(4) . . ?
C11B N1B B1B 127.6(4) . . ?
C8B N1B B1B 124.7(4) . . ?
C12B N2B C15B 107.3(4) . . ?
C12B N2B B1B 127.3(4) . . ?
C15B N2B B1B 125.4(4) . . ?
C26B N3B C23B 107.8(4) . . ?
C26B N3B B2B 127.2(4) . . ?
C23B N3B B2B 124.8(4) . . ?
C27B N4B C30B 108.0(4) . . ?
C27B N4B B2B 127.5(4) . . ?
C30B N4B B2B 124.2(4) . . ?
C11C N1C C8C 107.3(5) . . ?
C11C N1C B1C 127.1(5) . . ?
C8C N1C B1C 125.7(5) . . ?
C12C N2C C15C 107.3(5) . . ?
C12C N2C B1C 127.3(5) . . ?
C15C N2C B1C 125.4(4) . . ?
C26C N3C C23C 107.0(4) . . ?
C26C N3C B2C 127.3(4) . . ?
C23C N3C B2C 125.6(4) . . ?
C27C N4C C30C 107.6(4) . . ?
C27C N4C B2C 127.2(4) . . ?
C30C N4C B2C 125.1(4) . . ?
C6A C1A O1A 123.1(4) . . ?
C6A C1A C2A 121.6(4) . . ?
O1A C1A C2A 115.1(4) . . ?
C3A C2A C1A 118.1(4) . . ?
C3A C2A C7A 119.3(4) . . ?
C1A C2A C7A 122.6(4) . . ?
C4A C3A C2A 121.0(4) . . ?
C4A C3A H3AA 119.5 . . ?
C2A C3A H3AA 119.5 . . ?
C3A C4A C5A 119.9(4) . . ?
C3A C4A H4AA 120.1 . . ?
C5A C4A H4AA 120.1 . . ?
C6A C5A C4A 120.5(4) . . ?
C6A C5A H5AA 119.8 . . ?
C4A C5A H5AA 119.8 . . ?
C1A C6A C5A 119.0(4) . . ?
C1A C6A H6AA 120.5 . . ?
C5A C6A H6AA 120.5 . . ?
C8A C7A C15A 121.0(4) . . ?
C8A C7A C2A 118.8(4) . . ?
C15A C7A C2A 120.0(4) . . ?
C7A C8A N1A 120.6(4) . . ?
C7A C8A C9A 131.2(4) . . ?
N1A C8A C9A 108.0(4) . . ?
C10A C9A C8A 106.9(4) . . ?
C10A C9A H9AA 126.6 . . ?
C8A C9A H9AA 126.6 . . ?
C9A C10A C11A 107.4(4) . . ?
C9A C10A H10A 126.3 . . ?
C11A C10A H10A 126.3 . . ?
N1A C11A C10A 110.3(4) . . ?
N1A C11A H11A 124.8 . . ?
C10A C11A H11A 124.8 . . ?
N2A C12A C13A 110.1(4) . . ?
N2A C12A H12A 125.0 . . ?
C13A C12A H12A 125.0 . . ?
C14A C13A C12A 107.2(4) . . ?
C14A C13A H13A 126.4 . . ?
C12A C13A H13A 126.4 . . ?
C13A C14A C15A 107.0(4) . . ?
C13A C14A H14A 126.5 . . ?
C15A C14A H14A 126.5 . . ?
N2A C15A C7A 120.1(4) . . ?
N2A C15A C14A 107.9(4) . . ?
C7A C15A C14A 132.0(4) . . ?
C21A C16A C17A 122.0(4) . . ?
C21A C16A O2A 120.9(4) . . ?
C17A C16A O2A 117.1(4) . . ?
C16A C17A C18A 118.1(4) . . ?
C16A C17A C22A 120.7(4) . . ?
C18A C17A C22A 121.2(4) . . ?
C19A C18A C17A 120.5(5) . . ?
C19A C18A H18A 119.8 . . ?
C17A C18A H18A 119.8 . . ?
C18A C19A C20A 120.6(5) . . ?
C18A C19A H19A 119.7 . . ?
C20A C19A H19A 119.7 . . ?
C21A C20A C19A 119.3(5) . . ?
C21A C20A H20A 120.3 . . ?
C19A C20A H20A 120.3 . . ?
C16A C21A C20A 119.5(4) . . ?
C16A C21A H21A 120.2 . . ?
C20A C21A H21A 120.2 . . ?
C23A C22A C30A 121.1(4) . . ?
C23A C22A C17A 119.0(4) . . ?
C30A C22A C17A 119.8(4) . . ?
C22A C23A N3A 120.4(4) . . ?
C22A C23A C24A 131.5(4) . . ?
N3A C23A C24A 107.9(4) . . ?
C25A C24A C23A 107.7(4) . . ?
C25A C24A H24A 126.1 . . ?
C23A C24A H24A 126.1 . . ?
C24A C25A C26A 106.7(4) . . ?
C24A C25A H25A 126.7 . . ?
C26A C25A H25A 126.7 . . ?
N3A C26A C25A 110.3(4) . . ?
N3A C26A H26A 124.8 . . ?
C25A C26A H26A 124.8 . . ?
N4A C27A C28A 111.1(5) . . ?
N4A C27A H27A 124.4 . . ?
C28A C27A H27A 124.4 . . ?
C29A C28A C27A 106.8(5) . . ?
C29A C28A H28A 126.6 . . ?
C27A C28A H28A 126.6 . . ?
C28A C29A C30A 107.4(5) . . ?
C28A C29A H29A 126.3 . . ?
C30A C29A H29A 126.3 . . ?
N4A C30A C22A 120.2(4) . . ?
N4A C30A C29A 107.8(4) . . ?
C22A C30A C29A 132.0(4) . . ?
C6B C1B O1B 122.3(4) . . ?
C6B C1B C2B 121.7(4) . . ?
O1B C1B C2B 115.8(4) . . ?
C3B C2B C1B 118.2(4) . . ?
C3B C2B C7B 119.7(4) . . ?
C1B C2B C7B 122.2(4) . . ?
C2B C3B C4B 121.0(4) . . ?
C2B C3B H3BA 119.5 . . ?
C4B C3B H3BA 119.5 . . ?
C5B C4B C3B 119.8(4) . . ?
C5B C4B H4BA 120.1 . . ?
C3B C4B H4BA 120.1 . . ?
C6B C5B C4B 120.5(4) . . ?
C6B C5B H5BA 119.7 . . ?
C4B C5B H5BA 119.7 . . ?
C5B C6B C1B 118.8(4) . . ?
C5B C6B H6BA 120.6 . . ?
C1B C6B H6BA 120.6 . . ?
C15B C7B C8B 120.6(4) . . ?
C15B C7B C2B 120.9(4) . . ?
C8B C7B C2B 118.2(4) . . ?
N1B C8B C7B 120.6(4) . . ?
N1B C8B C9B 108.2(4) . . ?
C7B C8B C9B 131.1(4) . . ?
C10B C9B C8B 106.9(4) . . ?
C10B C9B H9BA 126.5 . . ?
C8B C9B H9BA 126.5 . . ?
C9B C10B C11B 106.5(4) . . ?
C9B C10B H10B 126.7 . . ?
C11B C10B H10B 126.7 . . ?
N1B C11B C10B 111.1(4) . . ?
N1B C11B H11B 124.5 . . ?
C10B C11B H11B 124.5 . . ?
N2B C12B C13B 110.4(4) . . ?
N2B C12B H12B 124.8 . . ?
C13B C12B H12B 124.8 . . ?
C14B C13B C12B 107.1(4) . . ?
C14B C13B H13B 126.5 . . ?
C12B C13B H13B 126.5 . . ?
C13B C14B C15B 107.4(4) . . ?
C13B C14B H14B 126.3 . . ?
C15B C14B H14B 126.3 . . ?
C7B C15B N2B 120.5(4) . . ?
C7B C15B C14B 131.4(4) . . ?
N2B C15B C14B 107.9(4) . . ?
C21B C16B C17B 122.5(4) . . ?
C21B C16B O2B 118.6(4) . . ?
C17B C16B O2B 118.9(4) . . ?
C18B C17B C16B 117.2(4) . . ?
C18B C17B C22B 120.2(4) . . ?
C16B C17B C22B 122.6(4) . . ?
C19B C18B C17B 121.5(5) . . ?
C19B C18B H18B 119.2 . . ?
C17B C18B H18B 119.2 . . ?
C18B C19B C20B 120.1(4) . . ?
C18B C19B H19B 119.9 . . ?
C20B C19B H19B 119.9 . . ?
C16B C21B C20B 119.3(5) . . ?
C16B C21B H21B 120.3 . . ?
C20B C21B H21B 120.3 . . ?
C21B C20B C19B 119.3(4) . . ?
C21B C20B H20B 120.3 . . ?
C19B C20B H20B 120.3 . . ?
C30B C22B C23B 120.4(4) . . ?
C30B C22B C17B 120.4(4) . . ?
C23B C22B C17B 119.0(4) . . ?
N3B C23B C22B 120.3(4) . . ?
N3B C23B C24B 108.0(4) . . ?
C22B C23B C24B 131.2(4) . . ?
C25B C24B C23B 107.4(5) . . ?
C25B C24B H24B 126.3 . . ?
C23B C24B H24B 126.3 . . ?
C24B C25B C26B 106.8(5) . . ?
C24B C25B H25B 126.6 . . ?
C26B C25B H25B 126.6 . . ?
N3B C26B C25B 109.9(4) . . ?
N3B C26B H26B 125.0 . . ?
C25B C26B H26B 125.0 . . ?
N4B C27B C28B 110.3(4) . . ?
N4B C27B H27B 124.8 . . ?
C28B C27B H27B 124.8 . . ?
C29B C28B C27B 106.8(4) . . ?
C29B C28B H28B 126.6 . . ?
C27B C28B H28B 126.6 . . ?
C28B C29B C30B 107.0(4) . . ?
C28B C29B H29B 126.5 . . ?
C30B C29B H29B 126.5 . . ?
N4B C30B C22B 120.6(4) . . ?
N4B C30B C29B 107.9(4) . . ?
C22B C30B C29B 131.2(4) . . ?
C6C C1C C2C 122.1(4) . . ?
C6C C1C O1C 122.4(4) . . ?
C2C C1C O1C 115.5(4) . . ?
C3C C2C C1C 118.4(4) . . ?
C3C C2C C7C 122.4(4) . . ?
C1C C2C C7C 119.2(4) . . ?
C2C C3C C4C 120.2(4) . . ?
C2C C3C H3CA 119.9 . . ?
C4C C3C H3CA 119.9 . . ?
C5C C4C C3C 120.2(4) . . ?
C5C C4C H4CA 119.9 . . ?
C3C C4C H4CA 119.9 . . ?
C4C C5C C6C 120.4(5) . . ?
C4C C5C H5CA 119.8 . . ?
C6C C5C H5CA 119.8 . . ?
C1C C6C C5C 118.6(4) . . ?
C1C C6C H6CA 120.7 . . ?
C5C C6C H6CA 120.7 . . ?
C15C C7C C8C 120.7(5) . . ?
C15C C7C C2C 119.2(4) . . ?
C8C C7C C2C 120.0(4) . . ?
N1C C8C C7C 121.0(5) . . ?
N1C C8C C9C 108.4(5) . . ?
C7C C8C C9C 130.4(5) . . ?
C10C C9C C8C 107.2(5) . . ?
C10C C9C H9CA 126.4 . . ?
C8C C9C H9CA 126.4 . . ?
C9C C10C C11C 106.8(6) . . ?
C9C C10C H10C 126.6 . . ?
C11C C10C H10C 126.6 . . ?
N1C C11C C10C 110.2(5) . . ?
N1C C11C H11C 124.9 . . ?
C10C C11C H11C 124.9 . . ?
N2C C12C C13C 110.4(5) . . ?
N2C C12C H12C 124.8 . . ?
C13C C12C H12C 124.8 . . ?
C12C C13C C14C 107.4(5) . . ?
C12C C13C H13C 126.3 . . ?
C14C C13C H13C 126.3 . . ?
C13C C14C C15C 107.3(5) . . ?
C13C C14C H14C 126.4 . . ?
C15C C14C H14C 126.4 . . ?
C7C C15C N2C 120.7(5) . . ?
C7C C15C C14C 131.4(5) . . ?
N2C C15C C14C 107.7(4) . . ?
C17C C16C C21C 122.0(4) . . ?
C17C C16C O2C 117.3(4) . . ?
C21C C16C O2C 120.6(4) . . ?
C16C C17C C18C 118.6(4) . . ?
C16C C17C C22C 122.6(4) . . ?
C18C C17C C22C 118.6(4) . . ?
C19C C18C C17C 120.3(5) . . ?
C19C C18C H18C 119.8 . . ?
C17C C18C H18C 119.8 . . ?
C18C C19C C20C 119.7(5) . . ?
C18C C19C H19C 120.2 . . ?
C20C C19C H19C 120.2 . . ?
C21C C20C C19C 120.8(4) . . ?
C21C C20C H20C 119.6 . . ?
C19C C20C H20C 119.6 . . ?
C20C C21C C16C 118.6(4) . . ?
C20C C21C H21C 120.7 . . ?
C16C C21C H21C 120.7 . . ?
C30C C22C C23C 120.6(4) . . ?
C30C C22C C17C 119.5(4) . . ?
C23C C22C C17C 119.9(4) . . ?
C22C C23C C24C 131.4(4) . . ?
C22C C23C N3C 120.0(4) . . ?
C24C C23C N3C 108.5(4) . . ?
C25C C24C C23C 107.9(4) . . ?
C25C C24C H24C 126.1 . . ?
C23C C24C H24C 126.1 . . ?
C24C C25C C26C 106.7(5) . . ?
C24C C25C H25C 126.7 . . ?
C26C C25C H25C 126.7 . . ?
N3C C26C C25C 109.9(4) . . ?
N3C C26C H26C 125.0 . . ?
C25C C26C H26C 125.0 . . ?
N4C C27C C28C 110.3(5) . . ?
N4C C27C H27C 124.9 . . ?
C28C C27C H27C 124.9 . . ?
C29C C28C C27C 106.5(5) . . ?
C29C C28C H28C 126.7 . . ?
C27C C28C H28C 126.7 . . ?
C28C C29C C30C 108.0(5) . . ?
C28C C29C H29C 126.0 . . ?
C30C C29C H29C 126.0 . . ?
N4C C30C C22C 121.2(4) . . ?
N4C C30C C29C 107.6(4) . . ?
C22C C30C C29C 131.1(5) . . ?
F1A B1A F2A 109.9(4) . . ?
F1A B1A N1A 110.1(4) . . ?
F2A B1A N1A 111.0(4) . . ?
F1A B1A N2A 110.4(4) . . ?
F2A B1A N2A 109.5(4) . . ?
N1A B1A N2A 105.9(4) . . ?
F3A B2A F4A 109.9(4) . . ?
F3A B2A N3A 110.1(4) . . ?
F4A B2A N3A 110.5(4) . . ?
F3A B2A N4A 110.2(4) . . ?
F4A B2A N4A 110.1(4) . . ?
N3A B2A N4A 106.0(4) . . ?
F1B B1B F2B 109.3(4) . . ?
F1B B1B N2B 111.6(4) . . ?
F2B B1B N2B 110.1(4) . . ?
F1B B1B N1B 109.8(4) . . ?
F2B B1B N1B 109.5(4) . . ?
N2B B1B N1B 106.5(4) . . ?
F4B B2B F3B 109.8(4) . . ?
F4B B2B N3B 111.7(4) . . ?
F3B B2B N3B 110.1(4) . . ?
F4B B2B N4B 111.5(4) . . ?
F3B B2B N4B 108.7(4) . . ?
N3B B2B N4B 104.8(4) . . ?
F2C B1C F1C 110.3(5) . . ?
F2C B1C N2C 110.8(5) . . ?
F1C B1C N2C 109.2(5) . . ?
F2C B1C N1C 110.2(5) . . ?
F1C B1C N1C 110.1(5) . . ?
N2C B1C N1C 106.1(4) . . ?
F4C B2C F3C 108.9(4) . . ?
F4C B2C N3C 111.0(4) . . ?
F3C B2C N3C 110.0(4) . . ?
F4C B2C N4C 110.4(4) . . ?
F3C B2C N4C 110.5(4) . . ?
N3C B2C N4C 106.0(4) . . ?
Cl2 C91 Cl3 111.6(4) . . ?
Cl2 C91 Cl1 111.6(4) . . ?
Cl3 C91 Cl1 111.2(4) . . ?
Cl2 C91 H91 107.4 . . ?
Cl3 C91 H91 107.4 . . ?
Cl1 C91 H91 107.4 . . ?
Cl6 C92 Cl4 111.6(5) . . ?
Cl6 C92 Cl5 110.9(5) . . ?
Cl4 C92 Cl5 110.8(5) . . ?
Cl6 C92 H92 107.8 . . ?
Cl4 C92 H92 107.8 . . ?
Cl5 C92 H92 107.8 . . ?
Cl8 C93A Cl9 113.5(4) . . ?
Cl8 C93A Cl7 111.2(3) . . ?
Cl9 C93A Cl7 109.1(4) . . ?
Cl8 C93A H93A 107.6 . . ?
Cl9 C93A H93A 107.6 . . ?
Cl7 C93A H93A 107.6 . . ?
C94A Cl15 H94B 32.3 . . ?
Cl15 C94A Cl13 121.5(7) . . ?
Cl15 C94A Cl14 113.6(6) . . ?
Cl13 C94A Cl14 110.2(6) . . ?
Cl15 C94A H94A 102.9 . . ?
Cl13 C94A H94A 102.9 . . ?
Cl14 C94A H94A 102.9 . . ?
Cl15 C94A H94B 35.3 . . ?
Cl13 C94A H94B 151.4 . . ?
Cl14 C94A H94B 97.6 . . ?
H94A C94A H94B 76.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N3 1.574(4) . ?
P1 O1A 1.578(3) . ?
P1 N1 1.583(4) . ?
P1 O2A 1.597(3) . ?
P2 O1B 1.577(3) . ?
P2 N2 1.580(4) . ?
P2 N1 1.586(4) . ?
P2 O2B 1.589(3) . ?
P3 N2 1.578(4) . ?
P3 O1C 1.581(3) . ?
P3 N3 1.585(4) . ?
P3 O2C 1.590(3) . ?
F1A B1A 1.387(6) . ?
F2A B1A 1.389(6) . ?
F3A B2A 1.383(6) . ?
F4A B2A 1.384(6) . ?
F1B B1B 1.384(6) . ?
F2B B1B 1.393(6) . ?
F3B B2B 1.390(6) . ?
F4B B2B 1.376(6) . ?
F1C B1C 1.374(8) . ?
F2C B1C 1.369(8) . ?
F3C B2C 1.398(6) . ?
F4C B2C 1.386(6) . ?
O1A C1A 1.393(5) . ?
O2A C16A 1.395(5) . ?
O1B C1B 1.398(5) . ?
O2B C16B 1.402(5) . ?
O1C C1C 1.396(5) . ?
O2C C16C 1.401(5) . ?
N1A C11A 1.345(6) . ?
N1A C8A 1.397(6) . ?
N1A B1A 1.545(6) . ?
N2A C12A 1.344(6) . ?
N2A C15A 1.392(6) . ?
N2A B1A 1.551(6) . ?
N3A C26A 1.338(6) . ?
N3A C23A 1.397(6) . ?
N3A B2A 1.544(6) . ?
N4A C27A 1.338(6) . ?
N4A C30A 1.390(6) . ?
N4A B2A 1.547(7) . ?
N1B C11B 1.342(6) . ?
N1B C8B 1.387(6) . ?
N1B B1B 1.549(7) . ?
N2B C12B 1.342(6) . ?
N2B C15B 1.401(6) . ?
N2B B1B 1.530(7) . ?
N3B C26B 1.340(6) . ?
N3B C23B 1.390(6) . ?
N3B B2B 1.550(7) . ?
N4B C27B 1.339(6) . ?
N4B C30B 1.391(6) . ?
N4B B2B 1.558(7) . ?
N1C C11C 1.353(8) . ?
N1C C8C 1.380(7) . ?
N1C B1C 1.552(8) . ?
N2C C12C 1.346(7) . ?
N2C C15C 1.398(7) . ?
N2C B1C 1.548(8) . ?
N3C C26C 1.349(7) . ?
N3C C23C 1.402(6) . ?
N3C B2C 1.543(7) . ?
N4C C27C 1.352(7) . ?
N4C C30C 1.388(6) . ?
N4C B2C 1.544(7) . ?
C1A C6A 1.384(6) . ?
C1A C2A 1.398(6) . ?
C2A C3A 1.395(6) . ?
C2A C7A 1.490(6) . ?
C3A C4A 1.381(7) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.390(7) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.389(7) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.383(6) . ?
C7A C15A 1.404(6) . ?
C8A C9A 1.418(6) . ?
C9A C10A 1.382(7) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.397(7) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.398(7) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.386(6) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.414(6) . ?
C14A H14A 0.9500 . ?
C16A C21A 1.380(6) . ?
C16A C17A 1.388(6) . ?
C17A C18A 1.395(7) . ?
C17A C22A 1.496(6) . ?
C18A C19A 1.385(7) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.393(7) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.388(7) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.388(7) . ?
C22A C30A 1.398(7) . ?
C23A C24A 1.403(7) . ?
C24A C25A 1.373(7) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.404(7) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.379(8) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.372(8) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.406(7) . ?
C29A H29A 0.9500 . ?
C1B C6B 1.385(6) . ?
C1B C2B 1.399(6) . ?
C2B C3B 1.379(6) . ?
C2B C7B 1.488(6) . ?
C3B C4B 1.390(7) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.385(6) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.384(6) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C7B C15B 1.387(6) . ?
C7B C8B 1.405(6) . ?
C8B C9B 1.417(7) . ?
C9B C10B 1.388(7) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.393(7) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.397(7) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.378(7) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.408(7) . ?
C14B H14B 0.9500 . ?
C16B C21B 1.378(6) . ?
C16B C17B 1.396(6) . ?
C17B C18B 1.395(6) . ?
C17B C22B 1.485(6) . ?
C18B C19B 1.380(7) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.399(7) . ?
C19B H19B 0.9500 . ?
C21B C20B 1.396(7) . ?
C21B H21B 0.9500 . ?
C20B H20B 0.9500 . ?
C22B C30B 1.400(6) . ?
C22B C23B 1.401(6) . ?
C23B C24B 1.405(7) . ?
C24B C25B 1.377(7) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.406(8) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.399(7) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.393(7) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.413(7) . ?
C29B H29B 0.9500 . ?
C1C C6C 1.382(6) . ?
C1C C2C 1.393(6) . ?
C2C C3C 1.389(7) . ?
C2C C7C 1.487(7) . ?
C3C C4C 1.396(7) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.381(7) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.393(7) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 0.9500 . ?
C7C C15C 1.387(7) . ?
C7C C8C 1.397(7) . ?
C8C C9C 1.412(8) . ?
C9C C10C 1.378(8) . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.398(9) . ?
C10C H10C 0.9500 . ?
C11C H11C 0.9500 . ?
C12C C13C 1.380(9) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.381(8) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.403(7) . ?
C14C H14C 0.9500 . ?
C16C C17C 1.381(6) . ?
C16C C21C 1.391(6) . ?
C17C C18C 1.392(7) . ?
C17C C22C 1.488(6) . ?
C18C C19C 1.389(7) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.393(7) . ?
C19C H19C 0.9500 . ?
C20C C21C 1.376(7) . ?
C20C H20C 0.9500 . ?
C21C H21C 0.9500 . ?
C22C C30C 1.391(7) . ?
C22C C23C 1.394(7) . ?
C23C C24C 1.398(7) . ?
C24C C25C 1.375(7) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.418(8) . ?
C25C H25C 0.9500 . ?
C26C H26C 0.9500 . ?
C27C C28C 1.401(8) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.376(8) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.415(7) . ?
C29C H29C 0.9500 . ?
Cl1 C91 1.759(8) . ?
Cl2 C91 1.750(7) . ?
Cl3 C91 1.753(7) . ?
C91 H91 1.0000 . ?
Cl4 C92 1.752(9) . ?
Cl5 C92 1.756(8) . ?
Cl6 C92 1.738(9) . ?
C92 H92 1.0000 . ?
Cl7 C93A 1.776(7) . ?
Cl8 C93A 1.727(7) . ?
Cl9 C93A 1.752(7) . ?
C93A H93A 1.0000 . ?
Cl13 C94A 1.674(9) . ?
Cl14 C94A 1.687(9) . ?
Cl15 C94A 1.673(10) . ?
Cl15 H94B 1.0465 . ?
C94A H94A 1.0000 . ?
C94A H94B 0.9658 . ?
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
C11A H11A F3A 0.95 2.30 3.132(6) 145.6 2_665
C12B H12B F1B 0.95 2.54 3.446(6) 160.6 2_656
C28B H28B F1A 0.95 2.45 3.251(5) 142.0 1_455
C13C H13C F2B 0.95 2.36 2.941(6) 119.0 2_656
C9B H9BA F3B 0.95 2.38 3.288(6) 160.2 2_666
C13B H13B F1C 0.95 2.48 3.279(6) 142.0 2_556
C24B H24B F2C 0.95 2.45 3.274(6) 144.7 2_556
C93A H93A F3C 1.00 2.19 3.169(7) 164.7 .
C93B H93B F3C 1.00 2.42 3.169(7) 131.5 .
C9C H9CA F4C 0.95 2.51 3.140(6) 123.4 2
C91 H91 F2B 1.00 2.50 3.204(8) 127.2 .
C91 H91 Cl18 1.00 2.83 3.51(2) 125.5 2_766
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
N3 P1 O1A C1A 175.8(3) . . . . ?
N1 P1 O1A C1A -55.1(4) . . . . ?
O2A P1 O1A C1A 60.5(4) . . . . ?
N3 P1 O2A C16A 31.2(4) . . . . ?
O1A P1 O2A C16A 142.8(3) . . . . ?
N1 P1 O2A C16A -100.4(3) . . . . ?
N2 P2 O1B C1B -160.8(3) . . . . ?
N1 P2 O1B C1B 69.2(4) . . . . ?
O2B P2 O1B C1B -46.1(3) . . . . ?
O1B P2 O2B C16B -175.8(3) . . . . ?
N2 P2 O2B C16B -65.2(3) . . . . ?
N1 P2 O2B C16B 65.2(3) . . . . ?
N2 P3 O1C C1C -155.7(3) . . . . ?
N3 P3 O1C C1C 75.2(4) . . . . ?
O2C P3 O1C C1C -39.9(4) . . . . ?
N2 P3 O2C C16C -60.0(4) . . . . ?
O1C P3 O2C C16C -171.5(3) . . . . ?
N3 P3 O2C C16C 72.3(4) . . . . ?
N3 P1 N1 P2 -3.0(3) . . . . ?
O1A P1 N1 P2 -125.4(2) . . . . ?
O2A P1 N1 P2 124.5(2) . . . . ?
O1B P2 N1 P1 111.3(2) . . . . ?
N2 P2 N1 P1 -12.7(3) . . . . ?
O2B P2 N1 P1 -139.7(2) . . . . ?
O1C P3 N2 P2 -125.5(3) . . . . ?
N3 P3 N2 P2 0.0(3) . . . . ?
O2C P3 N2 P2 128.3(2) . . . . ?
O1B P2 N2 P3 -113.8(3) . . . . ?
N1 P2 N2 P3 14.2(3) . . . . ?
O2B P2 N2 P3 140.2(2) . . . . ?
O1A P1 N3 P3 143.1(2) . . . . ?
N1 P1 N3 P3 18.1(3) . . . . ?
O2A P1 N3 P3 -108.8(3) . . . . ?
N2 P3 N3 P1 -16.6(3) . . . . ?
O1C P3 N3 P1 106.4(3) . . . . ?
O2C P3 N3 P1 -145.9(2) . . . . ?
P1 O1A C1A C6A -28.2(6) . . . . ?
P1 O1A C1A C2A 156.2(3) . . . . ?
C6A C1A C2A C3A -1.9(6) . . . . ?
O1A C1A C2A C3A 173.8(4) . . . . ?
C6A C1A C2A C7A 177.7(4) . . . . ?
O1A C1A C2A C7A -6.6(6) . . . . ?
C1A C2A C3A C4A 1.6(6) . . . . ?
C7A C2A C3A C4A -178.0(4) . . . . ?
C2A C3A C4A C5A -0.1(7) . . . . ?
C3A C4A C5A C6A -1.2(7) . . . . ?
O1A C1A C6A C5A -174.7(4) . . . . ?
C2A C1A C6A C5A 0.6(7) . . . . ?
C4A C5A C6A C1A 0.9(7) . . . . ?
C3A C2A C7A C8A -58.7(6) . . . . ?
C1A C2A C7A C8A 121.7(5) . . . . ?
C3A C2A C7A C15A 117.5(5) . . . . ?
C1A C2A C7A C15A -62.2(6) . . . . ?
C15A C7A C8A N1A 0.0(6) . . . . ?
C2A C7A C8A N1A 176.2(4) . . . . ?
C15A C7A C8A C9A 175.2(5) . . . . ?
C2A C7A C8A C9A -8.6(7) . . . . ?
C11A N1A C8A C7A 176.9(4) . . . . ?
B1A N1A C8A C7A -9.4(7) . . . . ?
C11A N1A C8A C9A 0.7(5) . . . . ?
B1A N1A C8A C9A 174.4(4) . . . . ?
C7A C8A C9A C10A -176.2(5) . . . . ?
N1A C8A C9A C10A -0.5(5) . . . . ?
C8A C9A C10A C11A 0.2(6) . . . . ?
C8A N1A C11A C10A -0.6(6) . . . . ?
B1A N1A C11A C10A -174.2(4) . . . . ?
C9A C10A C11A N1A 0.3(6) . . . . ?
C15A N2A C12A C13A 1.6(5) . . . . ?
B1A N2A C12A C13A 176.0(4) . . . . ?
N2A C12A C13A C14A -1.0(5) . . . . ?
C12A C13A C14A C15A 0.0(5) . . . . ?
C12A N2A C15A C7A 178.1(4) . . . . ?
B1A N2A C15A C7A 3.7(6) . . . . ?
C12A N2A C15A C14A -1.5(5) . . . . ?
B1A N2A C15A C14A -176.0(4) . . . . ?
C8A C7A C15A N2A 2.7(6) . . . . ?
C2A C7A C15A N2A -173.4(4) . . . . ?
C8A C7A C15A C14A -177.8(4) . . . . ?
C2A C7A C15A C14A 6.1(7) . . . . ?
C13A C14A C15A N2A 0.9(5) . . . . ?
C13A C14A C15A C7A -178.6(5) . . . . ?
P1 O2A C16A C21A 61.3(5) . . . . ?
P1 O2A C16A C17A -120.4(4) . . . . ?
C21A C16A C17A C18A -1.3(7) . . . . ?
O2A C16A C17A C18A -179.6(4) . . . . ?
C21A C16A C17A C22A 179.1(4) . . . . ?
O2A C16A C17A C22A 0.8(6) . . . . ?
C16A C17A C18A C19A 0.9(8) . . . . ?
C22A C17A C18A C19A -179.5(5) . . . . ?
C17A C18A C19A C20A -0.4(9) . . . . ?
C18A C19A C20A C21A 0.4(9) . . . . ?
C17A C16A C21A C20A 1.2(7) . . . . ?
O2A C16A C21A C20A 179.5(4) . . . . ?
C19A C20A C21A C16A -0.8(8) . . . . ?
C16A C17A C22A C23A -67.8(6) . . . . ?
C18A C17A C22A C23A 112.6(5) . . . . ?
C16A C17A C22A C30A 113.6(5) . . . . ?
C18A C17A C22A C30A -66.0(6) . . . . ?
C30A C22A C23A N3A -3.2(7) . . . . ?
C17A C22A C23A N3A 178.2(4) . . . . ?
C30A C22A C23A C24A 170.7(5) . . . . ?
C17A C22A C23A C24A -7.9(7) . . . . ?
C26A N3A C23A C22A 175.9(4) . . . . ?
B2A N3A C23A C22A -4.9(7) . . . . ?
C26A N3A C23A C24A 0.6(5) . . . . ?
B2A N3A C23A C24A 179.8(4) . . . . ?
C22A C23A C24A C25A -174.8(5) . . . . ?
N3A C23A C24A C25A -0.3(5) . . . . ?
C23A C24A C25A C26A -0.2(5) . . . . ?
C23A N3A C26A C25A -0.8(5) . . . . ?
B2A N3A C26A C25A -179.9(4) . . . . ?
C24A C25A C26A N3A 0.6(6) . . . . ?
C30A N4A C27A C28A -0.1(6) . . . . ?
B2A N4A C27A C28A 173.3(5) . . . . ?
N4A C27A C28A C29A -0.5(6) . . . . ?
C27A C28A C29A C30A 0.8(6) . . . . ?
C27A N4A C30A C22A -176.3(4) . . . . ?
B2A N4A C30A C22A 10.1(7) . . . . ?
C27A N4A C30A C29A 0.6(5) . . . . ?
B2A N4A C30A C29A -172.9(4) . . . . ?
C23A C22A C30A N4A 0.7(7) . . . . ?
C17A C22A C30A N4A 179.3(4) . . . . ?
C23A C22A C30A C29A -175.4(5) . . . . ?
C17A C22A C30A C29A 3.2(8) . . . . ?
C28A C29A C30A N4A -0.9(6) . . . . ?
C28A C29A C30A C22A 175.5(5) . . . . ?
P2 O1B C1B C6B -40.6(5) . . . . ?
P2 O1B C1B C2B 145.0(3) . . . . ?
C6B C1B C2B C3B 0.0(6) . . . . ?
O1B C1B C2B C3B 174.4(4) . . . . ?
C6B C1B C2B C7B -179.0(4) . . . . ?
O1B C1B C2B C7B -4.6(6) . . . . ?
C1B C2B C3B C4B 0.7(7) . . . . ?
C7B C2B C3B C4B 179.7(4) . . . . ?
C2B C3B C4B C5B -0.7(7) . . . . ?
C3B C4B C5B C6B -0.2(7) . . . . ?
C4B C5B C6B C1B 0.9(7) . . . . ?
O1B C1B C6B C5B -174.8(4) . . . . ?
C2B C1B C6B C5B -0.8(6) . . . . ?
C3B C2B C7B C15B 117.8(5) . . . . ?
C1B C2B C7B C15B -63.2(6) . . . . ?
C3B C2B C7B C8B -57.6(6) . . . . ?
C1B C2B C7B C8B 121.4(5) . . . . ?
C11B N1B C8B C7B -177.0(4) . . . . ?
B1B N1B C8B C7B 10.1(7) . . . . ?
C11B N1B C8B C9B 0.3(5) . . . . ?
B1B N1B C8B C9B -172.7(4) . . . . ?
C15B C7B C8B N1B -0.1(6) . . . . ?
C2B C7B C8B N1B 175.3(4) . . . . ?
C15B C7B C8B C9B -176.7(5) . . . . ?
C2B C7B C8B C9B -1.3(7) . . . . ?
N1B C8B C9B C10B 0.1(5) . . . . ?
C7B C8B C9B C10B 177.0(5) . . . . ?
C8B C9B C10B C11B -0.5(6) . . . . ?
C8B N1B C11B C10B -0.7(6) . . . . ?
B1B N1B C11B C10B 172.1(5) . . . . ?
C9B C10B C11B N1B 0.7(6) . . . . ?
C15B N2B C12B C13B 0.8(5) . . . . ?
B1B N2B C12B C13B -179.9(4) . . . . ?
N2B C12B C13B C14B -1.2(6) . . . . ?
C12B C13B C14B C15B 1.0(5) . . . . ?
C8B C7B C15B N2B -2.4(6) . . . . ?
C2B C7B C15B N2B -177.7(4) . . . . ?
C8B C7B C15B C14B 170.5(5) . . . . ?
C2B C7B C15B C14B -4.7(7) . . . . ?
C12B N2B C15B C7B 174.3(4) . . . . ?
B1B N2B C15B C7B -5.0(7) . . . . ?
C12B N2B C15B C14B -0.2(5) . . . . ?
B1B N2B C15B C14B -179.5(4) . . . . ?
C13B C14B C15B C7B -174.2(5) . . . . ?
C13B C14B C15B N2B -0.6(5) . . . . ?
P2 O2B C16B C21B 81.0(4) . . . . ?
P2 O2B C16B C17B -100.7(4) . . . . ?
C21B C16B C17B C18B -1.8(6) . . . . ?
O2B C16B C17B C18B 180.0(4) . . . . ?
C21B C16B C17B C22B 175.7(4) . . . . ?
O2B C16B C17B C22B -2.6(6) . . . . ?
C16B C17B C18B C19B 1.4(7) . . . . ?
C22B C17B C18B C19B -176.1(4) . . . . ?
C17B C18B C19B C20B -0.7(7) . . . . ?
C17B C16B C21B C20B 1.4(7) . . . . ?
O2B C16B C21B C20B 179.7(4) . . . . ?
C16B C21B C20B C19B -0.7(7) . . . . ?
C18B C19B C20B C21B 0.3(7) . . . . ?
C18B C17B C22B C30B -59.2(6) . . . . ?
C16B C17B C22B C30B 123.5(5) . . . . ?
C18B C17B C22B C23B 115.1(5) . . . . ?
C16B C17B C22B C23B -62.2(6) . . . . ?
C26B N3B C23B C22B 173.1(4) . . . . ?
B2B N3B C23B C22B -12.1(6) . . . . ?
C26B N3B C23B C24B 0.3(5) . . . . ?
B2B N3B C23B C24B 175.1(4) . . . . ?
C30B C22B C23B N3B -3.5(6) . . . . ?
C17B C22B C23B N3B -177.7(4) . . . . ?
C30B C22B C23B C24B 167.4(5) . . . . ?
C17B C22B C23B C24B -6.9(7) . . . . ?
N3B C23B C24B C25B -0.5(5) . . . . ?
C22B C23B C24B C25B -172.2(5) . . . . ?
C23B C24B C25B C26B 0.5(6) . . . . ?
C23B N3B C26B C25B 0.0(6) . . . . ?
B2B N3B C26B C25B -174.6(4) . . . . ?
C24B C25B C26B N3B -0.3(6) . . . . ?
C30B N4B C27B C28B -1.0(5) . . . . ?
B2B N4B C27B C28B 172.7(4) . . . . ?
N4B C27B C28B C29B -0.1(5) . . . . ?
C27B C28B C29B C30B 1.0(5) . . . . ?
C27B N4B C30B C22B -173.2(4) . . . . ?
B2B N4B C30B C22B 12.9(6) . . . . ?
C27B N4B C30B C29B 1.6(5) . . . . ?
B2B N4B C30B C29B -172.3(4) . . . . ?
C23B C22B C30B N4B 3.0(6) . . . . ?
C17B C22B C30B N4B 177.2(4) . . . . ?
C23B C22B C30B C29B -170.4(4) . . . . ?
C17B C22B C30B C29B 3.8(7) . . . . ?
C28B C29B C30B N4B -1.6(5) . . . . ?
C28B C29B C30B C22B 172.4(5) . . . . ?
P3 O1C C1C C6C -40.4(6) . . . . ?
P3 O1C C1C C2C 141.8(3) . . . . ?
C6C C1C C2C C3C 0.4(7) . . . . ?
O1C C1C C2C C3C 178.2(4) . . . . ?
C6C C1C C2C C7C -178.8(4) . . . . ?
O1C C1C C2C C7C -1.0(6) . . . . ?
C1C C2C C3C C4C 0.2(7) . . . . ?
C7C C2C C3C C4C 179.4(5) . . . . ?
C2C C3C C4C C5C -0.4(8) . . . . ?
C3C C4C C5C C6C 0.1(8) . . . . ?
C2C C1C C6C C5C -0.7(7) . . . . ?
O1C C1C C6C C5C -178.4(4) . . . . ?
C4C C5C C6C C1C 0.4(7) . . . . ?
C3C C2C C7C C15C 112.0(5) . . . . ?
C1C C2C C7C C15C -68.8(6) . . . . ?
C3C C2C C7C C8C -71.6(6) . . . . ?
C1C C2C C7C C8C 107.6(5) . . . . ?
C11C N1C C8C C7C 174.1(5) . . . . ?
B1C N1C C8C C7C -4.5(8) . . . . ?
C11C N1C C8C C9C -1.6(6) . . . . ?
B1C N1C C8C C9C 179.8(5) . . . . ?
C15C C7C C8C N1C 0.8(7) . . . . ?
C2C C7C C8C N1C -175.6(4) . . . . ?
C15C C7C C8C C9C 175.4(5) . . . . ?
C2C C7C C8C C9C -0.9(8) . . . . ?
N1C C8C C9C C10C 1.1(7) . . . . ?
C7C C8C C9C C10C -174.1(6) . . . . ?
C8C C9C C10C C11C -0.2(8) . . . . ?
C8C N1C C11C C10C 1.5(8) . . . . ?
B1C N1C C11C C10C -179.9(6) . . . . ?
C9C C10C C11C N1C -0.9(9) . . . . ?
C15C N2C C12C C13C 1.4(6) . . . . ?
B1C N2C C12C C13C -179.9(5) . . . . ?
N2C C12C C13C C14C -2.0(7) . . . . ?
C12C C13C C14C C15C 1.8(6) . . . . ?
C8C C7C C15C N2C -1.2(7) . . . . ?
C2C C7C C15C N2C 175.2(4) . . . . ?
C8C C7C C15C C14C -175.8(5) . . . . ?
C2C C7C C15C C14C 0.6(8) . . . . ?
C12C N2C C15C C7C -175.9(5) . . . . ?
B1C N2C C15C C7C 5.4(8) . . . . ?
C12C N2C C15C C14C -0.2(6) . . . . ?
B1C N2C C15C C14C -178.9(5) . . . . ?
C13C C14C C15C C7C 174.1(5) . . . . ?
C13C C14C C15C N2C -1.0(6) . . . . ?
P3 O2C C16C C17C -119.8(4) . . . . ?
P3 O2C C16C C21C 64.8(5) . . . . ?
C21C C16C C17C C18C -1.0(7) . . . . ?
O2C C16C C17C C18C -176.3(4) . . . . ?
C21C C16C C17C C22C 174.3(4) . . . . ?
O2C C16C C17C C22C -1.0(6) . . . . ?
C16C C17C C18C C19C 1.0(8) . . . . ?
C22C C17C C18C C19C -174.4(5) . . . . ?
C17C C18C C19C C20C -0.2(9) . . . . ?
C18C C19C C20C C21C -0.7(8) . . . . ?
C19C C20C C21C C16C 0.8(7) . . . . ?
C17C C16C C21C C20C 0.1(7) . . . . ?
O2C C16C C21C C20C 175.3(4) . . . . ?
C16C C17C C22C C30C -79.3(6) . . . . ?
C18C C17C C22C C30C 96.0(6) . . . . ?
C16C C17C C22C C23C 103.2(5) . . . . ?
C18C C17C C22C C23C -81.5(6) . . . . ?
C30C C22C C23C C24C 172.4(5) . . . . ?
C17C C22C C23C C24C -10.2(8) . . . . ?
C30C C22C C23C N3C -4.1(7) . . . . ?
C17C C22C C23C N3C 173.4(4) . . . . ?
C26C N3C C23C C22C 178.0(4) . . . . ?
B2C N3C C23C C22C -4.9(7) . . . . ?
C26C N3C C23C C24C 0.8(5) . . . . ?
B2C N3C C23C C24C 177.9(4) . . . . ?
C22C C23C C24C C25C -177.2(5) . . . . ?
N3C C23C C24C C25C -0.4(6) . . . . ?
C23C C24C C25C C26C -0.1(6) . . . . ?
C23C N3C C26C C25C -0.9(6) . . . . ?
B2C N3C C26C C25C -177.9(5) . . . . ?
C24C C25C C26C N3C 0.7(7) . . . . ?
C30C N4C C27C C28C 0.4(6) . . . . ?
B2C N4C C27C C28C 176.4(5) . . . . ?
N4C C27C C28C C29C -0.9(6) . . . . ?
C27C C28C C29C C30C 1.1(6) . . . . ?
C27C N4C C30C C22C -177.2(4) . . . . ?
B2C N4C C30C C22C 6.7(7) . . . . ?
C27C N4C C30C C29C 0.2(5) . . . . ?
B2C N4C C30C C29C -175.8(4) . . . . ?
C23C C22C C30C N4C 3.2(7) . . . . ?
C17C C22C C30C N4C -174.2(4) . . . . ?
C23C C22C C30C C29C -173.5(5) . . . . ?
C17C C22C C30C C29C 9.1(8) . . . . ?
C28C C29C C30C N4C -0.8(6) . . . . ?
C28C C29C C30C C22C 176.2(5) . . . . ?
C11A N1A B1A F1A 66.5(6) . . . . ?
C8A N1A B1A F1A -105.9(5) . . . . ?
C11A N1A B1A F2A -55.4(6) . . . . ?
C8A N1A B1A F2A 132.2(4) . . . . ?
C11A N1A B1A N2A -174.1(4) . . . . ?
C8A N1A B1A N2A 13.4(6) . . . . ?
C12A N2A B1A F1A -64.8(6) . . . . ?
C15A N2A B1A F1A 108.6(5) . . . . ?
C12A N2A B1A F2A 56.3(6) . . . . ?
C15A N2A B1A F2A -130.3(4) . . . . ?
C12A N2A B1A N1A 176.0(4) . . . . ?
C15A N2A B1A N1A -10.5(6) . . . . ?
C26A N3A B2A F3A -48.9(7) . . . . ?
C23A N3A B2A F3A 132.1(5) . . . . ?
C26A N3A B2A F4A 72.7(6) . . . . ?
C23A N3A B2A F4A -106.3(5) . . . . ?
C26A N3A B2A N4A -168.1(4) . . . . ?
C23A N3A B2A N4A 12.9(6) . . . . ?
C27A N4A B2A F3A 53.2(6) . . . . ?
C30A N4A B2A F3A -134.6(4) . . . . ?
C27A N4A B2A F4A -68.1(6) . . . . ?
C30A N4A B2A F4A 104.0(5) . . . . ?
C27A N4A B2A N3A 172.3(5) . . . . ?
C30A N4A B2A N3A -15.5(6) . . . . ?
C12B N2B B1B F1B 73.5(6) . . . . ?
C15B N2B B1B F1B -107.4(5) . . . . ?
C12B N2B B1B F2B -48.1(6) . . . . ?
C15B N2B B1B F2B 131.0(4) . . . . ?
C12B N2B B1B N1B -166.7(4) . . . . ?
C15B N2B B1B N1B 12.4(6) . . . . ?
C11B N1B B1B F1B -65.5(6) . . . . ?
C8B N1B B1B F1B 106.0(5) . . . . ?
C11B N1B B1B F2B 54.5(6) . . . . ?
C8B N1B B1B F2B -133.9(4) . . . . ?
C11B N1B B1B N2B 173.6(4) . . . . ?
C8B N1B B1B N2B -14.9(6) . . . . ?
C26B N3B B2B F4B -41.8(6) . . . . ?
C23B N3B B2B F4B 144.4(4) . . . . ?
C26B N3B B2B F3B 80.5(6) . . . . ?
C23B N3B B2B F3B -93.3(5) . . . . ?
C26B N3B B2B N4B -162.8(4) . . . . ?
C23B N3B B2B N4B 23.5(6) . . . . ?
C27B N4B B2B F4B 42.5(6) . . . . ?
C30B N4B B2B F4B -144.8(4) . . . . ?
C27B N4B B2B F3B -78.8(5) . . . . ?
C30B N4B B2B F3B 94.0(5) . . . . ?
C27B N4B B2B N3B 163.5(4) . . . . ?
C30B N4B B2B N3B -23.8(6) . . . . ?
C12C N2C B1C F2C -66.4(8) . . . . ?
C15C N2C B1C F2C 112.0(6) . . . . ?
C12C N2C B1C F1C 55.3(7) . . . . ?
C15C N2C B1C F1C -126.2(5) . . . . ?
C12C N2C B1C N1C 174.0(5) . . . . ?
C15C N2C B1C N1C -7.6(7) . . . . ?
C11C N1C B1C F2C 68.9(8) . . . . ?
C8C N1C B1C F2C -112.8(6) . . . . ?
C11C N1C B1C F1C -53.0(8) . . . . ?
C8C N1C B1C F1C 125.2(6) . . . . ?
C11C N1C B1C N2C -171.1(6) . . . . ?
C8C N1C B1C N2C 7.2(8) . . . . ?
C26C N3C B2C F4C -51.4(7) . . . . ?
C23C N3C B2C F4C 132.2(5) . . . . ?
C26C N3C B2C F3C 69.2(6) . . . . ?
C23C N3C B2C F3C -107.2(5) . . . . ?
C26C N3C B2C N4C -171.3(5) . . . . ?
C23C N3C B2C N4C 12.3(6) . . . . ?
C27C N4C B2C F4C 51.2(7) . . . . ?
C30C N4C B2C F4C -133.5(5) . . . . ?
C27C N4C B2C F3C -69.4(6) . . . . ?
C30C N4C B2C F3C 106.0(5) . . . . ?
C27C N4C B2C N3C 171.5(5) . . . . ?
C30C N4C B2C N3C -13.2(6) . . . . ?
