#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/23/1502340.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_1502340
loop_
_publ_author_name
'Jiang, Wei'
'Sattler, Dominik'
'Rissanen, Kari'
'Schalley, Christoph A.'
_publ_section_title
;
 [4]Pseudorotaxanes with remarkable self-sorting selectivities.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4502
_journal_page_last               4505
_journal_paper_doi               10.1021/ol201618f
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C152 H208 F12 N8 O34 P2'
_chemical_formula_sum            'C152 H208 F12 N8 O34 P2'
_chemical_formula_weight         2981.2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-06-11T15:14:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.860(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1502(6)
_cell_length_b                   21.6375(10)
_cell_length_c                   27.7335(12)
_cell_measurement_reflns_used    9430
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      61.169
_cell_measurement_theta_min      0.883
_cell_measurement_wavelength     0.71073
_cell_volume                     8446.9(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.218013E-1
_diffrn_orient_matrix_UB_12      -0.5861E-3
_diffrn_orient_matrix_UB_13      0.33179E-1
_diffrn_orient_matrix_UB_21      -0.676131E-1
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      -0.145881E-1
_diffrn_orient_matrix_UB_31      0.2765E-3
_diffrn_orient_matrix_UB_32      -0.462123E-1
_diffrn_orient_matrix_UB_33      -0.4208E-3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  0.129
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46536
_diffrn_reflns_theta_full        58.11
_diffrn_reflns_theta_max         58.11
_diffrn_reflns_theta_min         3.2
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3172
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         10216
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.339
_refine_ls_R_factor_all          0.2472
_refine_ls_R_factor_gt           0.1646
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3976
_refine_ls_wR_factor_ref         0.4406
_reflns_number_gt                4715
_reflns_number_total             10216
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ol201618f_si_001.cif
_cod_data_source_block           11-4H-4PF6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1502340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
P1 P 0.9397(3) 0.90880(19) 0.11271(13) 0.1057(12) Uani 1 1 d . . .
F1 F 0.8311(6) 0.8979(5) 0.1015(3) 0.175(4) Uani 1 1 d . . .
F2 F 0.9107(9) 0.9731(5) 0.1300(3) 0.196(5) Uani 1 1 d . . .
F3 F 0.9432(5) 0.9336(4) 0.0593(2) 0.133(3) Uani 1 1 d . . .
F4 F 1.0478(7) 0.9208(6) 0.1220(4) 0.212(6) Uani 1 1 d . . .
F5 F 0.9644(9) 0.8422(5) 0.0966(4) 0.195(5) Uani 1 1 d . . .
F6 F 0.9385(7) 0.8845(5) 0.1650(3) 0.175(4) Uani 1 1 d . . .
O16 O 0.5216(4) 1.1044(3) -0.0064(2) 0.0695(18) Uani 1 1 d . . .
O19 O 0.4565(5) 1.2138(4) -0.0656(2) 0.086(2) Uani 1 1 d . . .
O22 O 0.5278(7) 1.3279(4) -0.0901(3) 0.118(3) Uani 1 1 d . . .
O25 O 0.7209(9) 1.3634(4) -0.0558(4) 0.123(3) Uani 1 1 d . . .
O28 O 0.8746(6) 1.2795(4) -0.0207(3) 0.097(2) Uani 1 1 d . . .
O31 O 0.8623(5) 1.1554(3) 0.0283(2) 0.0767(19) Uani 1 1 d . . .
O34 O 0.6941(5) 1.0795(3) 0.0330(2) 0.0737(19) Uani 1 1 d . . .
O116 O 0.2489(5) 0.8814(3) 0.2507(2) 0.078(2) Uani 1 1 d . . .
O119 O 0.0771(5) 0.8159(5) 0.2667(3) 0.097(3) Uani 1 1 d . . .
O122 O 0.0473(6) 0.7021(4) 0.3088(4) 0.161(5) Uani 1 1 d D . .
O125 O 0.1165(10) 0.5940(4) 0.2721(4) 0.160(4) Uani 1 1 d D . .
O128 O 0.3017(13) 0.5695(5) 0.2524(4) 0.161(5) Uani 1 1 d . . .
O131 O 0.4757(7) 0.6331(4) 0.2957(4) 0.115(3) Uani 1 1 d . . .
O134 O 0.4781(6) 0.7445(5) 0.3519(3) 0.100(3) Uani 1 1 d . . .
O137 O 0.4131(5) 0.8528(3) 0.2914(2) 0.083(2) Uani 1 1 d . . .
O200 O 0.2700(13) 0.6769(12) 0.5156(8) 0.324(14) Uani 1 1 d D . .
H200 H 0.2659 0.6671 0.5446 0.486 Uiso 1 1 calc R . .
C12 C 0.6337(7) 1.0231(5) 0.0972(4) 0.070(3) Uani 1 1 d . . .
H12 H 0.6963 1.0148 0.1115 0.085 Uiso 1 1 calc R . .
C13 C 0.4511(7) 1.0466(4) 0.0540(3) 0.064(3) Uani 1 1 d . . .
H13 H 0.3893 1.055 0.0387 0.077 Uiso 1 1 calc R . .
C112 C 0.4890(8) 0.9068(5) 0.2283(4) 0.075(3) Uani 1 1 d . . .
H112 H 0.5496 0.8966 0.2442 0.09 Uiso 1 1 calc R . .
C113 C 0.3111(8) 0.9336(4) 0.1830(3) 0.066(3) Uani 1 1 d . . .
H113 H 0.2488 0.9428 0.1686 0.079 Uiso 1 1 calc R . .
N138 N 0.2411(8) 0.5167(6) 0.1844(5) 0.176(6) Uani 1 1 d D . .
N139 N 0.0556(9) 0.5439(6) 0.2024(5) 0.163(5) Uani 1 1 d D . .
N206 N 0.2544(6) 0.7587(4) 0.2993(3) 0.077(2) Uani 1 1 d . . .
H20A H 0.1952 0.7737 0.2884 0.092 Uiso 1 1 calc R . .
H20B H 0.2972 0.7906 0.2988 0.092 Uiso 1 1 calc R . .
N215 N 0.3401(6) 0.7596(4) 0.0422(2) 0.081(3) Uani 1 1 d D . .
H21A H 0.3082 0.7231 0.0455 0.097 Uiso 1 1 calc R . .
H21B H 0.402 0.7538 0.055 0.097 Uiso 1 1 calc R . .
C1 C 0.7995(9) 0.9685(7) 0.2494(5) 0.127(5) Uani 1 1 d . . .
H1A H 0.8239 0.9989 0.2738 0.19 Uiso 1 1 calc R . .
H1B H 0.8444 0.9641 0.225 0.19 Uiso 1 1 calc R . .
H1C H 0.7916 0.9286 0.2651 0.19 Uiso 1 1 calc R . .
C2 C 0.7032(8) 0.9904(6) 0.2249(4) 0.097(4) Uani 1 1 d . . .
H2A H 0.6577 0.9946 0.2495 0.116 Uiso 1 1 calc R . .
H2B H 0.7107 1.0315 0.2101 0.116 Uiso 1 1 calc R . .
C3 C 0.6640(7) 0.9448(6) 0.1858(4) 0.085(3) Uani 1 1 d . . .
H3A H 0.7082 0.9427 0.1604 0.102 Uiso 1 1 calc R . .
H3B H 0.6611 0.9032 0.2005 0.102 Uiso 1 1 calc R . .
C4 C 0.5657(7) 0.9620(5) 0.1624(3) 0.067(3) Uani 1 1 d . . .
C5 C 0.3802(7) 0.9871(4) 0.1166(3) 0.060(3) Uani 1 1 d . . .
C6 C 0.2806(6) 0.9966(4) 0.0905(3) 0.064(3) Uani 1 1 d . . .
H6A H 0.2393 0.9621 0.0989 0.077 Uiso 1 1 calc R . .
H6B H 0.2845 0.9951 0.055 0.077 Uiso 1 1 calc R . .
C7 C 0.2345(7) 1.0579(5) 0.1032(4) 0.076(3) Uani 1 1 d . . .
H7A H 0.2265 1.0584 0.1382 0.091 Uiso 1 1 calc R . .
H7B H 0.2771 1.0924 0.0965 0.091 Uiso 1 1 calc R . .
C8 C 0.1404(9) 1.0670(6) 0.0749(5) 0.112(4) Uani 1 1 d . . .
H8A H 0.114 1.107 0.0833 0.168 Uiso 1 1 calc R . .
H8B H 0.0972 1.0339 0.0825 0.168 Uiso 1 1 calc R . .
H8C H 0.148 1.0662 0.0402 0.168 Uiso 1 1 calc R . .
C10 C 0.5533(8) 0.9990(5) 0.1202(4) 0.073(3) Uani 1 1 d . . .
C11 C 0.4596(7) 1.0104(5) 0.0969(3) 0.065(3) Uani 1 1 d . . .
C14 C 0.6218(7) 1.0570(5) 0.0562(4) 0.063(3) Uani 1 1 d . . .
C15 C 0.5271(7) 1.0699(4) 0.0337(3) 0.061(2) Uani 1 1 d . . .
C17 C 0.4275(7) 1.1155(5) -0.0302(3) 0.080(3) Uani 1 1 d . . .
H17A H 0.3895 1.1386 -0.0082 0.097 Uiso 1 1 calc R . .
H17B H 0.3955 1.0755 -0.0381 0.097 Uiso 1 1 calc R . .
C18 C 0.4332(8) 1.1518(6) -0.0759(4) 0.085(3) Uani 1 1 d . . .
H18A H 0.4819 1.1333 -0.0946 0.102 Uiso 1 1 calc R . .
H18B H 0.3714 1.1498 -0.096 0.102 Uiso 1 1 calc R . .
C20 C 0.3987(9) 1.2553(7) -0.0968(5) 0.113(5) Uani 1 1 d . . .
H20C H 0.3306 1.2488 -0.093 0.135 Uiso 1 1 calc R . .
H20D H 0.4089 1.248 -0.1311 0.135 Uiso 1 1 calc R . .
C21 C 0.4275(13) 1.3184(10) -0.0823(6) 0.151(7) Uani 1 1 d . . .
H21C H 0.4189 1.3249 -0.0477 0.181 Uiso 1 1 calc R . .
H21D H 0.3873 1.3487 -0.1017 0.181 Uiso 1 1 calc R . .
C23 C 0.5629(13) 1.3925(6) -0.0812(7) 0.144(6) Uani 1 1 d . . .
H23A H 0.5233 1.4218 -0.1019 0.173 Uiso 1 1 calc R . .
H23B H 0.5594 1.404 -0.0469 0.173 Uiso 1 1 calc R . .
C24 C 0.6634(14) 1.3951(7) -0.0930(6) 0.148(6) Uani 1 1 d . . .
H24A H 0.6691 1.3753 -0.1248 0.178 Uiso 1 1 calc R . .
H24B H 0.6844 1.4387 -0.0948 0.178 Uiso 1 1 calc R . .
C26 C 0.8172(14) 1.3747(7) -0.0588(6) 0.139(6) Uani 1 1 d . . .
H26A H 0.828 1.4199 -0.0586 0.167 Uiso 1 1 calc R . .
H26B H 0.835 1.3584 -0.0899 0.167 Uiso 1 1 calc R . .
C27 C 0.8810(14) 1.3457(7) -0.0175(6) 0.147(6) Uani 1 1 d . . .
H27A H 0.9476 1.3588 -0.0194 0.177 Uiso 1 1 calc R . .
H27B H 0.8614 1.3597 0.0139 0.177 Uiso 1 1 calc R . .
C29 C 0.9433(10) 1.2501(7) 0.0120(4) 0.108(4) Uani 1 1 d . . .
H29A H 0.9318 1.2608 0.0456 0.13 Uiso 1 1 calc R . .
H29B H 1.0072 1.2653 0.0065 0.13 Uiso 1 1 calc R . .
C30 C 0.9403(7) 1.1818(6) 0.0061(4) 0.086(3) Uani 1 1 d . . .
H30A H 0.934 1.1714 -0.0288 0.103 Uiso 1 1 calc R . .
H30B H 1.0006 1.1638 0.0211 0.103 Uiso 1 1 calc R . .
C32 C 0.8580(8) 1.0905(6) 0.0218(4) 0.087(3) Uani 1 1 d . . .
H32A H 0.9217 1.0724 0.0305 0.104 Uiso 1 1 calc R . .
H32B H 0.8385 1.0809 -0.0127 0.104 Uiso 1 1 calc R . .
C33 C 0.7893(7) 1.0628(5) 0.0523(4) 0.080(3) Uani 1 1 d . . .
H33A H 0.7962 1.0172 0.0526 0.096 Uiso 1 1 calc R . .
H33B H 0.8021 1.078 0.086 0.096 Uiso 1 1 calc R . .
C110 C 0.4855(7) 0.9421(4) 0.1833(3) 0.065(3) Uani 1 1 d . . .
C111 C 0.3913(7) 0.9542(4) 0.1597(4) 0.066(3) Uani 1 1 d . . .
C114 C 0.4122(8) 0.8881(5) 0.2484(3) 0.073(3) Uani 1 1 d . . .
C115 C 0.3219(7) 0.9017(5) 0.2245(4) 0.066(3) Uani 1 1 d . . .
C117 C 0.1540(8) 0.8974(6) 0.2299(4) 0.088(3) Uani 1 1 d . . .
H11A H 0.1389 0.8745 0.1991 0.105 Uiso 1 1 calc R . .
H11B H 0.1509 0.9421 0.2226 0.105 Uiso 1 1 calc R . .
C118 C 0.0832(9) 0.8817(5) 0.2640(4) 0.090(4) Uani 1 1 d . . .
H11C H 0.1033 0.899 0.2965 0.108 Uiso 1 1 calc R . .
H11D H 0.0205 0.8993 0.2523 0.108 Uiso 1 1 calc R . .
C120 C -0.0038(13) 0.8031(8) 0.2837(6) 0.144(6) Uani 1 1 d . . .
H12A H -0.0562 0.8245 0.264 0.172 Uiso 1 1 calc R . .
H12B H -0.0022 0.8183 0.3175 0.172 Uiso 1 1 calc R . .
C121 C -0.0214(8) 0.7377(7) 0.2828(5) 0.131(6) Uani 1 1 d D . .
H12C H -0.083 0.7299 0.2956 0.157 Uiso 1 1 calc R . .
H12D H -0.0273 0.7237 0.2486 0.157 Uiso 1 1 calc R . .
C123 C 0.0248(11) 0.6434(8) 0.3243(7) 0.150(6) Uani 1 1 d D . .
H12E H -0.0381 0.644 0.337 0.18 Uiso 1 1 calc R . .
H12F H 0.0727 0.6298 0.3507 0.18 Uiso 1 1 calc R . .
C124 C 0.0231(10) 0.5989(9) 0.2820(7) 0.149(7) Uani 1 1 d . . .
H12G H -0.0018 0.5581 0.2908 0.179 Uiso 1 1 calc R . .
H12H H -0.0173 0.6151 0.2536 0.179 Uiso 1 1 calc R . .
C126 C 0.1319(12) 0.5643(6) 0.2333(4) 0.117(5) Uani 1 1 d D . .
C127 C 0.2236(11) 0.5493(7) 0.2251(5) 0.160(8) Uani 1 1 d D . .
C129 C 0.3916(18) 0.5589(7) 0.2370(7) 0.159(9) Uani 1 1 d . . .
H12I H 0.4046 0.5894 0.2119 0.191 Uiso 1 1 calc R . .
H12J H 0.3946 0.517 0.223 0.191 Uiso 1 1 calc R . .
C130 C 0.4676(13) 0.5655(7) 0.2826(7) 0.142(6) Uani 1 1 d . . .
H13A H 0.4474 0.5415 0.3101 0.17 Uiso 1 1 calc R . .
H13B H 0.5298 0.5494 0.2749 0.17 Uiso 1 1 calc R . .
C132 C 0.5384(11) 0.6436(8) 0.3375(7) 0.128(5) Uani 1 1 d . . .
H13C H 0.5981 0.6204 0.3353 0.153 Uiso 1 1 calc R . .
H13D H 0.5095 0.6288 0.3664 0.153 Uiso 1 1 calc R . .
C133 C 0.5585(9) 0.7077(9) 0.3422(5) 0.112(5) Uani 1 1 d . . .
H13E H 0.5821 0.7226 0.3119 0.135 Uiso 1 1 calc R . .
H13F H 0.6099 0.7138 0.3688 0.135 Uiso 1 1 calc R . .
C135 C 0.4962(10) 0.8048(8) 0.3614(5) 0.124(5) Uani 1 1 d . . .
H13G H 0.5549 0.8077 0.384 0.149 Uiso 1 1 calc R . .
H13H H 0.4436 0.8218 0.3783 0.149 Uiso 1 1 calc R . .
C136 C 0.5083(8) 0.8456(6) 0.3171(4) 0.108(4) Uani 1 1 d . . .
H13I H 0.5349 0.8863 0.3275 0.129 Uiso 1 1 calc R . .
H13J H 0.5516 0.8256 0.296 0.129 Uiso 1 1 calc R . .
C140 C 0.0727(7) 0.5117(6) 0.1606(4) 0.157(6) Uiso 1 1 d GD . .
C141 C 0.1653(7) 0.4963(5) 0.1528(4) 0.132(5) Uiso 1 1 d GD . .
C142 C 0.1827(8) 0.4633(6) 0.1117(4) 0.178(7) Uiso 1 1 d GD . .
H142 H 0.246 0.4527 0.1063 0.213 Uiso 1 1 calc R . .
C143 C 0.1075(11) 0.4456(6) 0.0783(4) 0.187(8) Uiso 1 1 d GD . .
H143 H 0.1194 0.4231 0.0502 0.224 Uiso 1 1 calc R . .
C144 C 0.0149(10) 0.4611(7) 0.0861(5) 0.220(9) Uiso 1 1 d G . .
H144 H -0.0364 0.449 0.0633 0.263 Uiso 1 1 calc R . .
C145 C -0.0025(7) 0.4941(7) 0.1273(5) 0.290(14) Uiso 1 1 d G . .
H145 H -0.0657 0.5046 0.1326 0.348 Uiso 1 1 calc R . .
C201 C 0.3042(15) 0.7358(14) 0.5135(5) 0.201(11) Uani 1 1 d D . .
H20E H 0.3709 0.7375 0.5283 0.241 Uiso 1 1 calc R . .
H20F H 0.2658 0.7643 0.5316 0.241 Uiso 1 1 calc R . .
C202 C 0.2986(15) 0.7548(10) 0.4605(5) 0.191(8) Uani 1 1 d D . .
H20G H 0.33 0.7956 0.459 0.23 Uiso 1 1 calc R . .
H20H H 0.3369 0.725 0.4437 0.23 Uiso 1 1 calc R . .
C203 C 0.2085(14) 0.7593(10) 0.4333(5) 0.182(8) Uani 1 1 d D . .
H20I H 0.1667 0.7859 0.4509 0.219 Uiso 1 1 calc R . .
H20J H 0.1794 0.7177 0.4302 0.219 Uiso 1 1 calc R . .
C204 C 0.2148(11) 0.7866(7) 0.3816(4) 0.127(5) Uani 1 1 d D . .
H20K H 0.1511 0.8 0.3673 0.153 Uiso 1 1 calc R . .
H20L H 0.2577 0.8228 0.3834 0.153 Uiso 1 1 calc R . .
C205 C 0.2536(8) 0.7356(7) 0.3502(4) 0.100(4) Uani 1 1 d . . .
H20X H 0.3188 0.7242 0.3635 0.12 Uiso 1 1 calc R . .
H20Y H 0.2131 0.6983 0.3505 0.12 Uiso 1 1 calc R . .
C207 C 0.2803(8) 0.7092(5) 0.2665(4) 0.080(3) Uani 1 1 d . . .
H20Z H 0.2327 0.6756 0.2659 0.096 Uiso 1 1 calc R . .
H20Q H 0.3428 0.6918 0.2789 0.096 Uiso 1 1 calc R . .
C208 C 0.2851(8) 0.7335(5) 0.2152(3) 0.069(3) Uani 1 1 d . . .
C209 C 0.2032(7) 0.7415(6) 0.1837(4) 0.085(3) Uani 1 1 d . . .
H209 H 0.1435 0.7299 0.1937 0.102 Uiso 1 1 calc R . .
C210 C 0.2076(8) 0.7665(5) 0.1375(4) 0.083(3) Uani 1 1 d . . .
H210 H 0.1511 0.7712 0.1162 0.099 Uiso 1 1 calc R . .
C211 C 0.2925(8) 0.7840(5) 0.1231(3) 0.068(3) Uani 1 1 d . . .
C212 C 0.3765(7) 0.7777(5) 0.1544(4) 0.074(3) Uani 1 1 d . . .
H212 H 0.4357 0.7907 0.1446 0.089 Uiso 1 1 calc R . .
C213 C 0.3713(8) 0.7520(5) 0.2001(4) 0.080(3) Uani 1 1 d . . .
H213 H 0.4279 0.7469 0.2213 0.096 Uiso 1 1 calc R . .
C214 C 0.2968(7) 0.8080(5) 0.0711(3) 0.074(3) Uani 1 1 d D . .
H21E H 0.2319 0.8177 0.0561 0.089 Uiso 1 1 calc R . .
H21F H 0.3353 0.8462 0.0717 0.089 Uiso 1 1 calc R . .
C216 C 0.3394(8) 0.7738(5) -0.0109(3) 0.086(3) Uani 1 1 d D B .
H21G H 0.3643 0.8161 -0.0149 0.103 Uiso 1 1 calc R . .
H21H H 0.2732 0.7727 -0.0264 0.103 Uiso 1 1 calc R . .
C217 C 0.3995(11) 0.7276(6) -0.0361(4) 0.128(5) Uani 1 1 d D . .
H21W H 0.3823 0.6849 -0.0278 0.153 Uiso 1 1 calc R A 1
H21Q H 0.4677 0.734 -0.0255 0.153 Uiso 1 1 calc R A 1
C218 C 0.3801(13) 0.7381(14) -0.0909(4) 0.164(11) Uani 0.6 1 d PDU B 1
H21I H 0.436 0.7244 -0.1068 0.196 Uiso 0.6 1 calc PR B 1
H21J H 0.3707 0.7827 -0.0973 0.196 Uiso 0.6 1 calc PR B 1
C219 C 0.291(3) 0.702(2) -0.1126(10) 0.31(3) Uani 0.6 1 d PDU B 1
H21K H 0.3028 0.6572 -0.1102 0.369 Uiso 0.6 1 calc PR B 1
H21L H 0.2362 0.7124 -0.0948 0.369 Uiso 0.6 1 calc PR B 1
C220 C 0.271(3) 0.721(3) -0.1656(11) 0.30(3) Uani 0.6 1 d PDU B 1
H22A H 0.2405 0.7617 -0.1614 0.361 Uiso 0.6 1 calc PR B 1
H22B H 0.3367 0.7323 -0.1724 0.361 Uiso 0.6 1 calc PR B 1
O221 O 0.231(3) 0.7067(19) -0.2145(11) 0.40(2) Uani 0.6 1 d PDU B 1
H221 H 0.2523 0.6728 -0.2232 0.603 Uiso 0.6 1 calc PR B 1
C318 C 0.424(2) 0.751(3) -0.0861(9) 0.164(11) Uani 0.4 1 d PDU B 2
H31A H 0.4548 0.7918 -0.0847 0.196 Uiso 0.4 1 calc PR B 2
H31B H 0.4616 0.7207 -0.103 0.196 Uiso 0.4 1 calc PR B 2
C319 C 0.318(3) 0.753(2) -0.1071(19) 0.31(3) Uani 0.4 1 d PDU B 2
H31C H 0.2839 0.7855 -0.0906 0.369 Uiso 0.4 1 calc PR B 2
H31D H 0.3129 0.7622 -0.1422 0.369 Uiso 0.4 1 calc PR B 2
C320 C 0.278(4) 0.689(3) -0.0977(19) 0.30(3) Uani 0.4 1 d PDU B 2
H32C H 0.321 0.6667 -0.0732 0.361 Uiso 0.4 1 calc PR B 2
H32D H 0.215 0.6928 -0.0856 0.361 Uiso 0.4 1 calc PR B 2
O321 O 0.270(4) 0.656(2) -0.144(3) 0.40(2) Uani 0.4 1 d PDU B 2
H321 H 0.2532 0.6197 -0.1393 0.603 Uiso 0.4 1 calc PR B 2
C401 C 0.2053(14) 0.8317(9) -0.2723(7) 0.068(5) Uiso 0.5 1 d P . .
C402 C -0.251(5) 0.488(4) 0.075(3) 0.15(2) Uiso 0.25 1 d P . .
C403 C 0.2734(17) 0.7051(12) -0.2949(9) 0.100(7) Uiso 0.5 1 d P . .
C404 C -0.1921(17) 0.6876(12) 0.1796(8) 0.088(7) Uiso 0.5 1 d P . .
C405 C 0.507(4) 1.552(3) -0.102(2) 0.107(16) Uiso 0.25 1 d P . .
C406 C -0.085(4) 0.722(3) 0.1360(19) 0.096(16) Uiso 0.25 1 d P . .
C407 C 0.255(3) 0.864(2) -0.2990(16) 0.189(15) Uiso 0.5 1 d P . .
C408 C -0.061(4) 0.690(3) 0.1260(18) 0.21(2) Uiso 0.5 1 d P . .
C409 C -0.223(3) 0.557(2) 0.0872(17) 0.212(18) Uiso 0.5 1 d P . .
C410 C -0.2624(15) 0.5276(11) 0.0396(8) 0.082(6) Uiso 0.5 1 d P . .
C411 C 0.485(3) 1.530(2) -0.1480(16) 0.083(12) Uiso 0.25 1 d P . .
C412 C -0.133(3) 0.6576(19) 0.1496(14) 0.163(13) Uiso 0.5 1 d P . .
C413 C 0.125(5) 0.782(3) -0.275(2) 0.15(2) Uiso 0.25 1 d P . .
C414 C -0.242(4) 0.723(3) 0.1886(17) 0.099(15) Uiso 0.25 1 d P . .
C415 C -0.182(5) 0.496(3) 0.036(2) 0.14(2) Uiso 0.25 1 d P . .
C416 C -0.529(3) 0.437(2) 0.070(2) 0.098(15) Uiso 0.25 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
F2 P1 F6 89.2(6) . .
F2 P1 F4 95.0(7) . .
F6 P1 F4 90.3(5) . .
F2 P1 F1 84.8(6) . .
F6 P1 F1 91.7(6) . .
F4 P1 F1 177.9(6) . .
F2 P1 F5 176.8(7) . .
F6 P1 F5 88.8(6) . .
F4 P1 F5 87.5(7) . .
F1 P1 F5 92.8(7) . .
F2 P1 F3 91.2(5) . .
F6 P1 F3 178.9(5) . .
F4 P1 F3 88.6(5) . .
F1 P1 F3 89.4(5) . .
F5 P1 F3 90.9(5) . .
C15 O16 C17 116.6(8) . .
C18 O19 C20 111.5(10) . .
C21 O22 C23 114.6(13) . .
C26 O25 C24 111.2(12) . .
C29 O28 C27 112.0(10) . .
C32 O31 C30 111.4(9) . .
C14 O34 C33 117.0(8) . .
C115 O116 C117 115.0(8) . .
C120 O119 C118 106.8(11) . .
C121 O122 C123 120.0(10) . .
C126 O125 C124 116.8(16) . .
C127 O128 C129 119.8(17) . .
C132 O131 C130 112.4(12) . .
C135 O134 C133 115.7(12) . .
C114 O137 C136 113.4(8) . .
C201 O200 H200 109.5 . .
C14 C12 C10 121.8(10) . .
C14 C12 H12 119.1 . .
C10 C12 H12 119.1 . .
C15 C13 C11 123.2(9) . .
C15 C13 H13 118.4 . .
C11 C13 H13 118.4 . .
C114 C112 C110 123.9(10) . .
C114 C112 H112 118 . .
C110 C112 H112 118 . .
C115 C113 C111 121.4(10) . .
C115 C113 H113 119.3 . .
C111 C113 H113 119.3 . .
C127 N138 C141 119.3(7) . .
C126 N139 C140 119.0(6) . .
C207 N206 C205 111.4(8) . .
C207 N206 H20A 109.3 . .
C205 N206 H20A 109.4 . .
C207 N206 H20B 109.4 . .
C205 N206 H20B 109.4 . .
H20A N206 H20B 108 . .
C214 N215 C216 114.9(7) . .
C214 N215 H21A 108.5 . .
C216 N215 H21A 108.5 . .
C214 N215 H21B 108.5 . .
C216 N215 H21B 108.5 . .
H21A N215 H21B 107.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C1 110.9(11) . .
C3 C2 H2A 109.5 . .
C1 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
C4 C3 C2 113.3(10) . .
C4 C3 H3A 108.9 . .
C2 C3 H3A 108.9 . .
C4 C3 H3B 108.9 . .
C2 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
C110 C4 C10 118.8(9) . .
C110 C4 C3 119.6(9) . .
C10 C4 C3 121.6(9) . .
C111 C5 C11 120.0(9) . .
C111 C5 C6 119.6(9) . .
C11 C5 C6 120.4(8) . .
C5 C6 C7 113.6(8) . .
C5 C6 H6A 108.9 . .
C7 C6 H6A 108.9 . .
C5 C6 H6B 108.9 . .
C7 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
C8 C7 C6 111.9(9) . .
C8 C7 H7A 109.2 . .
C6 C7 H7A 109.2 . .
C8 C7 H7B 109.2 . .
C6 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C10 C11 120.1(10) . .
C4 C10 C12 121.9(9) . .
C11 C10 C12 117.9(9) . .
C5 C11 C13 121.7(9) . .
C5 C11 C10 120.4(9) . .
C13 C11 C10 117.9(10) . .
C12 C14 O34 124.1(9) . .
C12 C14 C15 119.9(10) . .
O34 C14 C15 115.9(9) . .
O16 C15 C13 124.7(9) . .
O16 C15 C14 116.1(9) . .
C13 C15 C14 119.2(9) . .
O16 C17 C18 110.3(9) . .
O16 C17 H17A 109.6 . .
C18 C17 H17A 109.6 . .
O16 C17 H17B 109.6 . .
C18 C17 H17B 109.6 . .
H17A C17 H17B 108.1 . .
O19 C18 C17 111.3(9) . .
O19 C18 H18A 109.4 . .
C17 C18 H18A 109.4 . .
O19 C18 H18B 109.4 . .
C17 C18 H18B 109.4 . .
H18A C18 H18B 108 . .
O19 C20 C21 106.9(12) . .
O19 C20 H20C 110.3 . .
C21 C20 H20C 110.3 . .
O19 C20 H20D 110.3 . .
C21 C20 H20D 110.3 . .
H20C C20 H20D 108.6 . .
C20 C21 O22 109.6(13) . .
C20 C21 H21C 109.8 . .
O22 C21 H21C 109.8 . .
C20 C21 H21D 109.8 . .
O22 C21 H21D 109.8 . .
H21C C21 H21D 108.2 . .
C24 C23 O22 107.9(13) . .
C24 C23 H23A 110.1 . .
O22 C23 H23A 110.1 . .
C24 C23 H23B 110.1 . .
O22 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
O25 C24 C23 108.0(14) . .
O25 C24 H24A 110.1 . .
C23 C24 H24A 110.1 . .
O25 C24 H24B 110.1 . .
C23 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
O25 C26 C27 113.1(14) . .
O25 C26 H26A 109 . .
C27 C26 H26A 109 . .
O25 C26 H26B 109 . .
C27 C26 H26B 109 . .
H26A C26 H26B 107.8 . .
O28 C27 C26 109.7(12) . .
O28 C27 H27A 109.7 . .
C26 C27 H27A 109.7 . .
O28 C27 H27B 109.7 . .
C26 C27 H27B 109.7 . .
H27A C27 H27B 108.2 . .
O28 C29 C30 111.7(10) . .
O28 C29 H29A 109.3 . .
C30 C29 H29A 109.3 . .
O28 C29 H29B 109.3 . .
C30 C29 H29B 109.3 . .
H29A C29 H29B 108 . .
O31 C30 C29 111.3(10) . .
O31 C30 H30A 109.4 . .
C29 C30 H30A 109.4 . .
O31 C30 H30B 109.4 . .
C29 C30 H30B 109.4 . .
H30A C30 H30B 108 . .
O31 C32 C33 110.6(9) . .
O31 C32 H32A 109.5 . .
C33 C32 H32A 109.5 . .
O31 C32 H32B 109.5 . .
C33 C32 H32B 109.5 . .
H32A C32 H32B 108.1 . .
O34 C33 C32 109.2(8) . .
O34 C33 H33A 109.8 . .
C32 C33 H33A 109.8 . .
O34 C33 H33B 109.8 . .
C32 C33 H33B 109.8 . .
H33A C33 H33B 108.3 . .
C4 C110 C111 120.5(9) . .
C4 C110 C112 124.0(9) . .
C111 C110 C112 115.5(10) . .
C5 C111 C113 121.5(9) . .
C5 C111 C110 120.0(10) . .
C113 C111 C110 118.4(9) . .
C112 C114 C115 118.5(9) . .
C112 C114 O137 125.4(10) . .
C115 C114 O137 116.1(10) . .
C113 C115 O116 125.9(10) . .
C113 C115 C114 122.2(10) . .
O116 C115 C114 111.8(9) . .
O116 C117 C118 110.5(9) . .
O116 C117 H11A 109.6 . .
C118 C117 H11A 109.6 . .
O116 C117 H11B 109.6 . .
C118 C117 H11B 109.6 . .
H11A C117 H11B 108.1 . .
O119 C118 C117 108.0(9) . .
O119 C118 H11C 110.1 . .
C117 C118 H11C 110.1 . .
O119 C118 H11D 110.1 . .
C117 C118 H11D 110.1 . .
H11C C118 H11D 108.4 . .
O119 C120 C121 110.9(15) . .
O119 C120 H12A 109.5 . .
C121 C120 H12A 109.5 . .
O119 C120 H12B 109.5 . .
C121 C120 H12B 109.5 . .
H12A C120 H12B 108 . .
O122 C121 C120 115.3(13) . .
O122 C121 H12C 108.5 . .
C120 C121 H12C 108.5 . .
O122 C121 H12D 108.5 . .
C120 C121 H12D 108.5 . .
H12C C121 H12D 107.5 . .
O122 C123 C124 109.2(15) . .
O122 C123 H12E 109.8 . .
C124 C123 H12E 109.8 . .
O122 C123 H12F 109.8 . .
C124 C123 H12F 109.8 . .
H12E C123 H12F 108.3 . .
O125 C124 C123 105.2(14) . .
O125 C124 H12G 110.7 . .
C123 C124 H12G 110.7 . .
O125 C124 H12H 110.7 . .
C123 C124 H12H 110.7 . .
H12G C124 H12H 108.8 . .
O125 C126 C127 119.8(13) . .
O125 C126 N139 119.2(14) . .
C127 C126 N139 120.8(7) . .
O128 C127 N138 114.8(13) . .
O128 C127 C126 124.3(13) . .
N138 C127 C126 120.5(7) . .
O128 C129 C130 107.9(15) . .
O128 C129 H12I 110.1 . .
C130 C129 H12I 110.1 . .
O128 C129 H12J 110.1 . .
C130 C129 H12J 110.1 . .
H12I C129 H12J 108.4 . .
O131 C130 C129 107.9(12) . .
O131 C130 H13A 110.1 . .
C129 C130 H13A 110.1 . .
O131 C130 H13B 110.1 . .
C129 C130 H13B 110.1 . .
H13A C130 H13B 108.4 . .
O131 C132 C133 109.7(12) . .
O131 C132 H13C 109.7 . .
C133 C132 H13C 109.7 . .
O131 C132 H13D 109.7 . .
C133 C132 H13D 109.7 . .
H13C C132 H13D 108.2 . .
C132 C133 O134 113.8(12) . .
C132 C133 H13E 108.8 . .
O134 C133 H13E 108.8 . .
C132 C133 H13F 108.8 . .
O134 C133 H13F 108.8 . .
H13E C133 H13F 107.7 . .
O134 C135 C136 115.7(13) . .
O134 C135 H13G 108.4 . .
C136 C135 H13G 108.4 . .
O134 C135 H13H 108.4 . .
C136 C135 H13H 108.4 . .
H13G C135 H13H 107.4 . .
O137 C136 C135 106.2(9) . .
O137 C136 H13I 110.5 . .
C135 C136 H13I 110.5 . .
O137 C136 H13J 110.5 . .
C135 C136 H13J 110.5 . .
H13I C136 H13J 108.7 . .
C141 C140 C145 120 . .
C141 C140 N139 119.7(6) . .
C145 C140 N139 120.3(6) . .
N138 C141 C142 119.5(6) . .
N138 C141 C140 120.4(6) . .
C142 C141 C140 120 . .
C141 C142 C143 120 . .
C141 C142 H142 120 . .
C143 C142 H142 120 . .
C144 C143 C142 120 . .
C144 C143 H143 120 . .
C142 C143 H143 120 . .
C145 C144 C143 120 . .
C145 C144 H144 120 . .
C143 C144 H144 120 . .
C144 C145 C140 120 . .
C144 C145 H145 120 . .
C140 C145 H145 120 . .
O200 C201 C202 108.0(17) . .
O200 C201 H20E 110.1 . .
C202 C201 H20E 110.1 . .
O200 C201 H20F 110.1 . .
C202 C201 H20F 110.1 . .
H20E C201 H20F 108.4 . .
C203 C202 C201 119.3(16) . .
C203 C202 H20G 107.5 . .
C201 C202 H20G 107.5 . .
C203 C202 H20H 107.5 . .
C201 C202 H20H 107.5 . .
H20G C202 H20H 107 . .
C202 C203 C204 112.5(14) . .
C202 C203 H20I 109.1 . .
C204 C203 H20I 109.1 . .
C202 C203 H20J 109.1 . .
C204 C203 H20J 109.1 . .
H20I C203 H20J 107.8 . .
C205 C204 C203 107.8(13) . .
C205 C204 H20K 110.1 . .
C203 C204 H20K 110.1 . .
C205 C204 H20L 110.1 . .
C203 C204 H20L 110.1 . .
H20K C204 H20L 108.5 . .
N206 C205 C204 109.4(9) . .
N206 C205 H20X 109.8 . .
C204 C205 H20X 109.8 . .
N206 C205 H20Y 109.8 . .
C204 C205 H20Y 109.8 . .
H20X C205 H20Y 108.2 . .
N206 C207 C208 111.2(8) . .
N206 C207 H20Z 109.4 . .
C208 C207 H20Z 109.4 . .
N206 C207 H20Q 109.4 . .
C208 C207 H20Q 109.4 . .
H20Z C207 H20Q 108 . .
C209 C208 C213 118.4(9) . .
C209 C208 C207 121.1(10) . .
C213 C208 C207 120.4(9) . .
C208 C209 C210 120.9(10) . .
C208 C209 H209 119.6 . .
C210 C209 H209 119.6 . .
C211 C210 C209 120.1(10) . .
C211 C210 H210 120 . .
C209 C210 H210 120 . .
C210 C211 C212 120.5(9) . .
C210 C211 C214 119.4(9) . .
C212 C211 C214 120.0(10) . .
C213 C212 C211 118.8(9) . .
C213 C212 H212 120.6 . .
C211 C212 H212 120.6 . .
C208 C213 C212 121.3(9) . .
C208 C213 H213 119.4 . .
C212 C213 H213 119.4 . .
N215 C214 C211 109.0(8) . .
N215 C214 H21E 109.9 . .
C211 C214 H21E 109.9 . .
N215 C214 H21F 109.9 . .
C211 C214 H21F 109.9 . .
H21E C214 H21F 108.3 . .
N215 C216 C217 111.5(8) . .
N215 C216 H21G 109.3 . .
C217 C216 H21G 109.3 . .
N215 C216 H21H 109.3 . .
C217 C216 H21H 109.3 . .
H21G C216 H21H 108 . .
C216 C217 C218 107.8(9) . .
C216 C217 C318 113(2) . .
C218 C217 C318 25.4(16) . .
C216 C217 H21W 110.1 . .
C218 C217 H21W 110.1 . .
C318 C217 H21W 126.4 . .
C216 C217 H21Q 110.1 . .
C218 C217 H21Q 110.1 . .
C318 C217 H21Q 85.5 . .
H21W C217 H21Q 108.5 . .
C217 C218 C219 111.7(18) . .
C217 C218 H21I 109.3 . .
C219 C218 H21I 109.3 . .
C217 C218 H21J 109.3 . .
C219 C218 H21J 109.3 . .
H21I C218 H21J 107.9 . .
C220 C219 C218 107.7(14) . .
C220 C219 H21K 110.2 . .
C218 C219 H21K 110.2 . .
C220 C219 H21L 110.2 . .
C218 C219 H21L 110.2 . .
H21K C219 H21L 108.5 . .
O221 C220 C219 149(5) . .
O221 C220 H22A 99.5 . .
C219 C220 H22A 99.5 . .
O221 C220 H22B 99.5 . .
C219 C220 H22B 99.5 . .
H22A C220 H22B 104 . .
C220 O221 H221 109.5 . .
C319 C318 C217 93(2) . .
C319 C318 H31A 113.1 . .
C217 C318 H31A 113.1 . .
C319 C318 H31B 113.1 . .
C217 C318 H31B 113.1 . .
H31A C318 H31B 110.5 . .
C320 C319 C318 105.5(10) . .
C320 C319 H31C 110.6 . .
C318 C319 H31C 110.6 . .
C320 C319 H31D 110.6 . .
C318 C319 H31D 110.6 . .
H31C C319 H31D 108.8 . .
O321 C320 C319 106.9(10) . .
O321 C320 H32C 110.3 . .
C319 C320 H32C 110.3 . .
O321 C320 H32D 110.3 . .
C319 C320 H32D 110.3 . .
H32C C320 H32D 108.6 . .
C320 O321 H321 109.5 . .
C407 C401 C413 142(3) . .
C407 C401 C414 73(3) . 4_675
C413 C401 C414 83(3) . 4_675
C410 C402 C415 55(4) . .
C410 C402 C409 63(4) . .
C415 C402 C409 83(5) . .
C414 C404 C412 155(4) . .
C414 C404 C407 94(4) . 4_576
C412 C404 C407 104(3) . 4_576
C416 C405 C411 171(7) 3_575 .
C408 C406 C412 64(6) . .
C401 C407 C404 99(3) . 4_675
C401 C407 C414 66(3) . 4_675
C404 C407 C414 34.6(18) 4_675 4_675
C406 C408 C412 85(6) . .
C410 C409 C402 50(3) . .
C402 C410 C415 72(4) . .
C402 C410 C409 67(4) . .
C415 C410 C409 93(3) . .
C404 C412 C408 122(4) . .
C404 C412 C406 92(3) . .
C408 C412 C406 31(3) . .
C404 C414 C403 132(4) . 4_576
C404 C414 C401 90(4) . 4_576
C403 C414 C401 120(3) 4_576 4_576
C404 C414 C407 52(3) . 4_576
C403 C414 C407 153(3) 4_576 4_576
C401 C414 C407 40.3(17) 4_576 4_576
C410 C415 C402 53(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F2 1.542(10) .
P1 F6 1.546(8) .
P1 F4 1.547(10) .
P1 F1 1.555(9) .
P1 F5 1.559(10) .
P1 F3 1.582(7) .
O16 C15 1.335(10) .
O16 C17 1.445(11) .
O19 C18 1.402(13) .
O19 C20 1.441(13) .
O22 C21 1.470(17) .
O22 C23 1.496(16) .
O25 C26 1.395(17) .
O25 C24 1.425(16) .
O28 C29 1.412(14) .
O28 C27 1.436(15) .
O31 C32 1.418(13) .
O31 C30 1.435(11) .
O34 C14 1.354(11) .
O34 C33 1.445(11) .
O116 C115 1.394(11) .
O116 C117 1.449(12) .
O119 C120 1.313(17) .
O119 C118 1.427(13) .
O122 C121 1.383(13) .
O122 C123 1.389(15) .
O125 C126 1.289(14) .
O125 C124 1.382(16) .
O128 C127 1.346(16) .
O128 C129 1.401(19) .
O131 C132 1.405(16) .
O131 C130 1.510(18) .
O134 C135 1.350(17) .
O134 C133 1.435(15) .
O137 C114 1.415(11) .
O137 C136 1.467(12) .
O200 C201 1.37(3) .
O200 H200 0.84 .
C12 C14 1.349(13) .
C12 C10 1.458(14) .
C12 H12 0.95 .
C13 C15 1.361(12) .
C13 C11 1.419(13) .
C13 H13 0.95 .
C112 C114 1.334(13) .
C112 C110 1.459(13) .
C112 H112 0.95 .
C113 C115 1.337(12) .
C113 C111 1.432(13) .
C113 H113 0.95 .
N138 C127 1.375(8) .
N138 C141 1.387(8) .
N139 C126 1.381(8) .
N139 C140 1.395(8) .
N206 C207 1.474(13) .
N206 C205 1.498(12) .
N206 H20A 0.92 .
N206 H20B 0.92 .
N215 C214 1.487(8) .
N215 C216 1.504(8) .
N215 H21A 0.92 .
N215 H21B 0.92 .
C1 C2 1.535(16) .
C1 H1A 0.98 .
C1 H1B 0.98 .
C1 H1C 0.98 .
C2 C3 1.527(15) .
C2 H2A 0.99 .
C2 H2B 0.99 .
C3 C4 1.520(13) .
C3 H3A 0.99 .
C3 H3B 0.99 .
C4 C110 1.395(12) .
C4 C10 1.414(13) .
C5 C111 1.388(13) .
C5 C11 1.393(13) .
C5 C6 1.531(12) .
C6 C7 1.534(13) .
C6 H6A 0.99 .
C6 H6B 0.99 .
C7 C8 1.489(14) .
C7 H7A 0.99 .
C7 H7B 0.99 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C10 C11 1.436(13) .
C14 C15 1.445(13) .
C17 C18 1.499(14) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C18 H18A 0.99 .
C18 H18B 0.99 .
C20 C21 1.47(2) .
C20 H20C 0.99 .
C20 H20D 0.99 .
C21 H21C 0.99 .
C21 H21D 0.99 .
C23 C24 1.49(2) .
C23 H23A 0.99 .
C23 H23B 0.99 .
C24 H24A 0.99 .
C24 H24B 0.99 .
C26 C27 1.52(2) .
C26 H26A 0.99 .
C26 H26B 0.99 .
C27 H27A 0.99 .
C27 H27B 0.99 .
C29 C30 1.485(16) .
C29 H29A 0.99 .
C29 H29B 0.99 .
C30 H30A 0.99 .
C30 H30B 0.99 .
C32 C33 1.478(14) .
C32 H32A 0.99 .
C32 H32B 0.99 .
C33 H33A 0.99 .
C33 H33B 0.99 .
C110 C111 1.447(13) .
C114 C115 1.410(14) .
C117 C118 1.486(14) .
C117 H11A 0.99 .
C117 H11B 0.99 .
C118 H11C 0.99 .
C118 H11D 0.99 .
C120 C121 1.437(19) .
C120 H12A 0.99 .
C120 H12B 0.99 .
C121 H12C 0.99 .
C121 H12D 0.99 .
C123 C124 1.52(2) .
C123 H12E 0.99 .
C123 H12F 0.99 .
C124 H12G 0.99 .
C124 H12H 0.99 .
C126 C127 1.379(8) .
C129 C130 1.58(2) .
C129 H12I 0.99 .
C129 H12J 0.99 .
C130 H13A 0.99 .
C130 H13B 0.99 .
C132 C133 1.420(19) .
C132 H13C 0.99 .
C132 H13D 0.99 .
C133 H13E 0.99 .
C133 H13F 0.99 .
C135 C136 1.536(16) .
C135 H13G 0.99 .
C135 H13H 0.99 .
C136 H13I 0.99 .
C136 H13J 0.99 .
C140 C141 1.39 .
C140 C145 1.39 .
C141 C142 1.39 .
C142 C143 1.39 .
C142 H142 0.95 .
C143 C144 1.39 .
C143 H143 0.95 .
C144 C145 1.39 .
C144 H144 0.95 .
C145 H145 0.95 .
C201 C202 1.522(9) .
C201 H20E 0.99 .
C201 H20F 0.99 .
C202 C203 1.42(2) .
C202 H20G 0.99 .
C202 H20H 0.99 .
C203 C204 1.561(9) .
C203 H20I 0.99 .
C203 H20J 0.99 .
C204 C205 1.541(18) .
C204 H20K 0.99 .
C204 H20L 0.99 .
C205 H20X 0.99 .
C205 H20Y 0.99 .
C207 C208 1.525(13) .
C207 H20Z 0.99 .
C207 H20Q 0.99 .
C208 C209 1.389(13) .
C208 C213 1.389(13) .
C209 C210 1.397(14) .
C209 H209 0.95 .
C210 C211 1.359(13) .
C210 H210 0.95 .
C211 C212 1.406(13) .
C211 C214 1.540(13) .
C212 C213 1.392(14) .
C212 H212 0.95 .
C213 H213 0.95 .
C214 H21E 0.99 .
C214 H21F 0.99 .
C216 C217 1.527(9) .
C216 H21G 0.99 .
C216 H21H 0.99 .
C217 C218 1.532(10) .
C217 C318 1.546(10) .
C217 H21W 0.99 .
C217 H21Q 0.99 .
C218 C219 1.545(10) .
C218 H21I 0.99 .
C218 H21J 0.99 .
C219 C220 1.525(7) .
C219 H21K 0.99 .
C219 H21L 0.99 .
C220 O221 1.454(10) .
C220 H22A 0.99 .
C220 H22B 0.99 .
O221 H221 0.84 .
C318 C319 1.545(10) .
C318 H31A 0.99 .
C318 H31B 0.99 .
C319 C320 1.531(10) .
C319 H31C 0.99 .
C319 H31D 0.99 .
C320 O321 1.453(10) .
C320 H32C 0.99 .
C320 H32D 0.99 .
O321 H321 0.84 .
C401 C407 1.28(4) .
C401 C413 1.56(7) .
C401 C414 1.81(5) 4_675
C402 C410 1.30(7) .
C402 C415 1.55(8) .
C402 C409 1.57(8) .
C403 C414 1.64(6) 4_675
C404 C414 1.08(5) .
C404 C412 1.39(4) .
C404 C407 1.49(4) 4_576
C405 C416 0.97(6) 3_575
C405 C411 1.36(6) .
C406 C408 0.82(7) .
C406 C412 1.61(7) .
C407 C404 1.49(4) 4_675
C407 C414 1.90(7) 4_675
C408 C412 1.45(5) .
C409 C410 1.52(5) .
C410 C415 1.34(6) .
C414 C403 1.64(6) 4_576
C414 C401 1.81(5) 4_576
C414 C407 1.90(7) 4_576
C416 C405 0.97(6) 3_575
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_4
C1 C2 C3 C4 176.4(10) . .
C2 C3 C4 C110 -87.2(12) . .
C2 C3 C4 C10 91.4(12) . .
C111 C5 C6 C7 94.4(11) . .
C11 C5 C6 C7 -86.6(11) . .
C5 C6 C7 C8 176.6(9) . .
C110 C4 C10 C11 -6.3(15) . .
C3 C4 C10 C11 175.1(9) . .
C110 C4 C10 C12 178.0(9) . .
C3 C4 C10 C12 -0.6(15) . .
C14 C12 C10 C4 178.1(10) . .
C14 C12 C10 C11 2.3(15) . .
C111 C5 C11 C13 -177.1(9) . .
C6 C5 C11 C13 3.9(14) . .
C111 C5 C11 C10 1.8(14) . .
C6 C5 C11 C10 -177.2(9) . .
C15 C13 C11 C5 -179.7(9) . .
C15 C13 C11 C10 1.3(14) . .
C4 C10 C11 C5 2.5(15) . .
C12 C10 C11 C5 178.3(9) . .
C4 C10 C11 C13 -178.5(9) . .
C12 C10 C11 C13 -2.7(14) . .
C10 C12 C14 O34 -178.9(9) . .
C10 C12 C14 C15 -0.4(14) . .
C33 O34 C14 C12 3.8(13) . .
C33 O34 C14 C15 -174.7(8) . .
C17 O16 C15 C13 -2.2(13) . .
C17 O16 C15 C14 177.6(8) . .
C11 C13 C15 O16 -179.6(9) . .
C11 C13 C15 C14 0.6(14) . .
C12 C14 C15 O16 179.1(8) . .
O34 C14 C15 O16 -2.3(12) . .
C12 C14 C15 C13 -1.1(14) . .
O34 C14 C15 C13 177.5(8) . .
C15 O16 C17 C18 -177.0(9) . .
C20 O19 C18 C17 -136.0(10) . .
O16 C17 C18 O19 -73.7(11) . .
C18 O19 C20 C21 178.8(11) . .
O19 C20 C21 O22 62.3(14) . .
C23 O22 C21 C20 174.3(12) . .
C21 O22 C23 C24 -177.1(12) . .
C26 O25 C24 C23 -167.5(13) . .
O22 C23 C24 O25 -72.6(17) . .
C24 O25 C26 C27 175.7(13) . .
C29 O28 C27 C26 170.7(13) . .
O25 C26 C27 O28 65.4(18) . .
C27 O28 C29 C30 -176.2(11) . .
C32 O31 C30 C29 178.6(9) . .
O28 C29 C30 O31 -77.4(12) . .
C30 O31 C32 C33 169.3(8) . .
C14 O34 C33 C32 178.8(8) . .
O31 C32 C33 O34 70.8(11) . .
C10 C4 C110 C111 5.9(15) . .
C3 C4 C110 C111 -175.5(9) . .
C10 C4 C110 C112 -176.3(9) . .
C3 C4 C110 C112 2.3(15) . .
C114 C112 C110 C4 179.7(10) . .
C114 C112 C110 C111 -2.4(15) . .
C11 C5 C111 C113 175.2(9) . .
C6 C5 C111 C113 -5.9(13) . .
C11 C5 C111 C110 -2.2(14) . .
C6 C5 C111 C110 176.7(8) . .
C115 C113 C111 C5 179.8(9) . .
C115 C113 C111 C110 -2.8(14) . .
C4 C110 C111 C5 -1.7(14) . .
C112 C110 C111 C5 -179.6(9) . .
C4 C110 C111 C113 -179.1(9) . .
C112 C110 C111 C113 2.9(13) . .
C110 C112 C114 C115 1.5(16) . .
C110 C112 C114 O137 178.6(9) . .
C136 O137 C114 C112 8.7(15) . .
C136 O137 C114 C115 -174.1(10) . .
C111 C113 C115 O116 177.8(8) . .
C111 C113 C115 C114 1.9(15) . .
C117 O116 C115 C113 -0.1(14) . .
C117 O116 C115 C114 176.2(9) . .
C112 C114 C115 C113 -1.2(16) . .
O137 C114 C115 C113 -178.6(9) . .
C112 C114 C115 O116 -177.6(9) . .
O137 C114 C115 O116 5.0(13) . .
C115 O116 C117 C118 -171.8(9) . .
C120 O119 C118 C117 -160.5(11) . .
O116 C117 C118 O119 -69.9(12) . .
C118 O119 C120 C121 173.7(12) . .
C123 O122 C121 C120 158.1(16) . .
O119 C120 C121 O122 58.7(19) . .
C121 O122 C123 C124 78.0(17) . .
C126 O125 C124 C123 -171.7(12) . .
O122 C123 C124 O125 68.6(16) . .
C124 O125 C126 C127 -169.8(15) . .
C124 O125 C126 N139 5(2) . .
C140 N139 C126 O125 -180.0(13) . .
C140 N139 C126 C127 -5(2) . .
C129 O128 C127 N138 3(2) . .
C129 O128 C127 C126 -170.8(16) . .
C141 N138 C127 O128 -177.1(12) . .
C141 N138 C127 C126 -3(2) . .
O125 C126 C127 O128 -8(3) . .
N139 C126 C127 O128 177.2(14) . .
O125 C126 C127 N138 178.9(13) . .
N139 C126 C127 N138 4(2) . .
C127 O128 C129 C130 -160.4(13) . .
C132 O131 C130 C129 177.0(13) . .
O128 C129 C130 O131 -72.2(16) . .
C130 O131 C132 C133 167.8(11) . .
O131 C132 C133 O134 67.0(16) . .
C135 O134 C133 C132 173.6(12) . .
C133 O134 C135 C136 77.6(13) . .
C114 O137 C136 C135 -178.2(11) . .
O134 C135 C136 O137 72.5(15) . .
C126 N139 C140 C141 5.4(18) . .
C126 N139 C140 C145 -175.8(11) . .
C127 N138 C141 C142 -180.0(11) . .
C127 N138 C141 C140 3.7(17) . .
C145 C140 C141 N138 176.3(12) . .
N139 C140 C141 N138 -4.9(14) . .
C145 C140 C141 C142 0 . .
N139 C140 C141 C142 178.8(13) . .
N138 C141 C142 C143 -176.3(12) . .
C140 C141 C142 C143 0 . .
C141 C142 C143 C144 0 . .
C142 C143 C144 C145 0 . .
C143 C144 C145 C140 0 . .
C141 C140 C145 C144 0 . .
N139 C140 C145 C144 -178.8(13) . .
O200 C201 C202 C203 64(3) . .
C201 C202 C203 C204 173.4(18) . .
C202 C203 C204 C205 76(2) . .
C207 N206 C205 C204 -173.3(10) . .
C203 C204 C205 N206 176.2(11) . .
C205 N206 C207 C208 -177.6(9) . .
N206 C207 C208 C209 -80.3(12) . .
N206 C207 C208 C213 95.4(11) . .
C213 C208 C209 C210 1.2(16) . .
C207 C208 C209 C210 177.0(10) . .
C208 C209 C210 C211 -0.8(17) . .
C209 C210 C211 C212 -0.4(16) . .
C209 C210 C211 C214 176.5(10) . .
C210 C211 C212 C213 1.3(16) . .
C214 C211 C212 C213 -175.7(9) . .
C209 C208 C213 C212 -0.3(16) . .
C207 C208 C213 C212 -176.2(10) . .
C211 C212 C213 C208 -0.9(16) . .
C216 N215 C214 C211 173.7(9) . .
C210 C211 C214 N215 -106.1(11) . .
C212 C211 C214 N215 70.9(12) . .
C214 N215 C216 C217 170.4(10) . .
N215 C216 C217 C218 169.7(14) . .
N215 C216 C217 C318 -163.7(18) . .
C216 C217 C218 C219 -85(3) . .
C318 C217 C218 C219 170(7) . .
C217 C218 C219 C220 174(3) . .
C218 C219 C220 O221 155(7) . .
C216 C217 C318 C319 -62(3) . .
C218 C217 C318 C319 22(4) . .
C217 C318 C319 C320 -53(5) . .
C318 C319 C320 O321 -104(5) . .
C413 C401 C407 C404 -64(6) . 4_675
C414 C401 C407 C404 -11(2) 4_675 4_675
C413 C401 C407 C414 -53(6) . 4_675
C415 C402 C409 C410 54(3) . .
C409 C402 C410 C415 101(4) . .
C415 C402 C410 C409 -101(4) . .
C402 C409 C410 C415 -69(4) . .
C414 C404 C412 C408 53(11) . .
C407 C404 C412 C408 -172(4) 4_576 .
C414 C404 C412 C406 49(10) . .
C407 C404 C412 C406 -177(3) 4_576 .
C406 C408 C412 C404 -8(8) . .
C408 C406 C412 C404 173(6) . .
C412 C404 C414 C403 -79(11) . 4_576
C407 C404 C414 C403 145(5) 4_576 4_576
C412 C404 C414 C401 149(8) . 4_576
C407 C404 C414 C401 13(3) 4_576 4_576
C412 C404 C414 C407 136(10) . 4_576
C409 C410 C415 C402 65(4) . .
C409 C402 C415 C410 -62(4) . .
