#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:29:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014319.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_7014319
loop_
_publ_author_name
'Yen, Ming-Liang'
'Chen, Nai-Chia'
'Lai, Chien-Chen'
'Liu, Yi-Hung'
'Peng, Shie-Ming'
'Chiu, Sheng-Hsien'
_publ_section_title
;
 Controlling the rotation of a complexed guest within a molecular cage.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2163
_journal_page_last               2166
_journal_paper_doi               10.1039/c0dt00375a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C72 H80 K2 N2 O18 P2 F12'
_chemical_formula_sum            'C74 H84 Cl6 F12 K2 N2 O19 P2'
_chemical_formula_weight         1886.27
_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                92.960(7)
_cell_angle_beta                 101.960(8)
_cell_angle_gamma                102.545(8)
_cell_formula_units_Z            1
_cell_length_a                   9.3095(10)
_cell_length_b                   13.4294(10)
_cell_length_c                   17.4556(15)
_cell_measurement_reflns_used    2457
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.4097
_cell_measurement_theta_min      4.0532
_cell_volume                     2073.3(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17681
_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         67.98
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    3.994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.966
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      2.011
_refine_ls_R_factor_all          0.2069
_refine_ls_R_factor_gt           0.1417
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3387
_refine_ls_wR_factor_ref         0.3727
_reflns_number_gt                3916
_reflns_number_total             7490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00375A.TXT
_cod_data_source_block           ic13566
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014319
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
K1 K 0.4203(2) 0.63300(13) 0.78516(10) 0.0654(6) Uani 1 1 d U . .
O1 O 0.6079(10) 0.8012(5) 0.7364(3) 0.098(2) Uani 1 1 d . . .
O2 O 0.6069(15) 0.7925(8) 0.8907(6) 0.149(4) Uani 1 1 d U . .
O3 O 0.5935(12) 0.5802(6) 0.9286(4) 0.109(3) Uani 1 1 d . . .
O4 O 0.5186(9) 0.4514(5) 0.7900(3) 0.0820(19) Uani 1 1 d . . .
O5 O 0.3128(12) 0.7670(7) 0.6707(5) 0.111(3) Uani 1 1 d . . .
O6 O 0.1672(14) 0.7110(8) 0.7846(7) 0.141(3) Uani 1 1 d U . .
O7 O 0.1920(10) 0.5343(5) 0.8534(4) 0.090(2) Uani 1 1 d . . .
O8 O 0.2215(8) 0.4263(4) 0.7196(4) 0.0737(17) Uani 1 1 d . . .
O9 O 0.4277(13) 0.5725(6) 0.6278(5) 0.121(2) Uani 1 1 d U . .
N1 N 0.1069(19) 0.4836(16) 0.3969(9) 0.163(6) Uani 1 1 d . . .
H1A H 0.0131 0.4900 0.3829 0.195 Uiso 1 1 calc R . .
C1 C 0.6874(11) 0.6330(6) 0.3090(5) 0.061(2) Uani 1 1 d . . .
C2 C 0.7546(10) 0.7047(5) 0.3739(5) 0.0576(19) Uani 1 1 d . . .
H2A H 0.8590 0.7144 0.3973 0.069 Uiso 1 1 calc R . .
C3 C 0.6681(10) 0.7616(5) 0.4041(4) 0.0550(19) Uani 1 1 d . . .
C4 C 0.7285(12) 0.8472(6) 0.4729(5) 0.066(2) Uani 1 1 d . . .
C5 C 0.6242(12) 0.8251(5) 0.5293(5) 0.060(2) Uani 1 1 d . . .
C6 C 0.6704(12) 0.8255(6) 0.6097(5) 0.069(2) Uani 1 1 d . . .
H6A H 0.7753 0.8386 0.6330 0.083 Uiso 1 1 calc R . .
C7 C 0.5695(14) 0.8077(6) 0.6564(5) 0.072(3) Uani 1 1 d . . .
C8 C 0.4178(14) 0.7905(6) 0.6229(5) 0.073(3) Uani 1 1 d . . .
C9 C 0.3661(12) 0.7908(6) 0.5424(5) 0.066(2) Uani 1 1 d . . .
H9A H 0.2611 0.7789 0.5199 0.079 Uiso 1 1 calc R . .
C10 C 0.4722(12) 0.8090(5) 0.4947(5) 0.063(2) Uani 1 1 d . . .
C11 C 0.4315(12) 0.8170(6) 0.4061(5) 0.065(2) Uani 1 1 d . . .
C12 C 0.5179(11) 0.7474(6) 0.3708(4) 0.060(2) Uani 1 1 d . . .
C13 C 0.4508(11) 0.6752(6) 0.3054(5) 0.063(2) Uani 1 1 d . . .
H13A H 0.3459 0.6641 0.2830 0.076 Uiso 1 1 calc R . .
C14 C 0.5379(11) 0.6200(5) 0.2733(4) 0.059(2) Uani 1 1 d . . .
C15 C 0.6922(13) 0.9433(6) 0.4346(5) 0.073(3) Uani 1 1 d . . .
H15A H 0.7240 1.0028 0.4752 0.087 Uiso 1 1 calc R . .
H15B H 0.7507 0.9588 0.3936 0.087 Uiso 1 1 calc R . .
C16 C 0.5251(13) 0.9280(6) 0.3978(5) 0.075(3) Uani 1 1 d . . .
H16A H 0.5122 0.9388 0.3414 0.090 Uiso 1 1 calc R . .
H16B H 0.4848 0.9799 0.4236 0.090 Uiso 1 1 calc R . .
C17 C 0.8903(13) 0.8627(7) 0.5084(6) 0.077(3) Uani 1 1 d . . .
H17A H 0.9092 0.8005 0.5316 0.116 Uiso 1 1 calc R . .
H17B H 0.9214 0.9206 0.5494 0.116 Uiso 1 1 calc R . .
H17C H 0.9483 0.8772 0.4677 0.116 Uiso 1 1 calc R . .
C18 C 0.2689(13) 0.7998(8) 0.3701(5) 0.077(3) Uani 1 1 d . . .
H18A H 0.2174 0.7300 0.3766 0.116 Uiso 1 1 calc R . .
H18B H 0.2552 0.8089 0.3140 0.116 Uiso 1 1 calc R . .
H18C H 0.2261 0.8492 0.3960 0.116 Uiso 1 1 calc R . .
C19 C 0.696(3) 0.8729(10) 0.7833(7) 0.170(7) Uani 1 1 d U . .
H19A H 0.6532 0.9342 0.7775 0.204 Uiso 1 1 calc R . .
H19B H 0.7926 0.8887 0.7663 0.204 Uiso 1 1 calc R . .
C20 C 0.730(3) 0.8592(10) 0.8664(7) 0.167(6) Uani 1 1 d U . .
H20A H 0.7543 0.9270 0.8973 0.201 Uiso 1 1 calc R . .
H20B H 0.8201 0.8302 0.8784 0.201 Uiso 1 1 calc RD . .
C21 C 0.691(3) 0.7568(11) 0.9644(7) 0.184(7) Uani 1 1 d DU . .
H21A H 0.7937 0.8026 0.9775 0.221 Uiso 1 1 calc RD . .
H21B H 0.6415 0.7725 1.0070 0.221 Uiso 1 1 calc R . .
C22 C 0.712(2) 0.6565(13) 0.9719(7) 0.178(10) Uani 1 1 d D . .
H22A H 0.8054 0.6515 0.9551 0.214 Uiso 1 1 calc R . .
H22B H 0.7259 0.6443 1.0281 0.214 Uiso 1 1 calc R . .
C23 C 0.632(3) 0.4918(14) 0.9248(7) 0.157(9) Uani 1 1 d . . .
H23A H 0.5864 0.4502 0.9626 0.189 Uiso 1 1 calc R . .
H23B H 0.7431 0.5061 0.9447 0.189 Uiso 1 1 calc R . .
C24 C 0.598(2) 0.4306(10) 0.8547(9) 0.157(9) Uani 1 1 d . . .
H24A H 0.6959 0.4240 0.8433 0.188 Uiso 1 1 calc R . .
H24B H 0.5467 0.3615 0.8648 0.188 Uiso 1 1 calc R . .
C25 C 0.232(2) 0.8158(13) 0.6859(12) 0.147(4) Uani 1 1 d U . .
H25A H 0.1706 0.8280 0.6354 0.176 Uiso 1 1 calc R . .
H25B H 0.2958 0.8833 0.7106 0.176 Uiso 1 1 calc R . .
C26 C 0.126(2) 0.7794(12) 0.7374(10) 0.134(4) Uani 1 1 d U . .
H26A H 0.1173 0.8393 0.7701 0.161 Uiso 1 1 calc R . .
H26B H 0.0249 0.7486 0.7037 0.161 Uiso 1 1 calc R . .
C27 C 0.0816(18) 0.6800(11) 0.8384(7) 0.110(4) Uani 1 1 d . . .
H27A H 0.0784 0.7412 0.8716 0.132 Uiso 1 1 calc R . .
H27B H -0.0230 0.6479 0.8097 0.132 Uiso 1 1 calc R . .
C28 C 0.135(2) 0.6116(10) 0.8867(10) 0.139(4) Uani 1 1 d U . .
H28A H 0.0512 0.5772 0.9103 0.167 Uiso 1 1 calc R . .
H28B H 0.2154 0.6516 0.9304 0.167 Uiso 1 1 calc R . .
C29 C 0.0775(12) 0.4519(7) 0.8109(7) 0.081(3) Uani 1 1 d . . .
H29A H 0.0077 0.4782 0.7705 0.098 Uiso 1 1 calc R . .
H29B H 0.0189 0.4169 0.8471 0.098 Uiso 1 1 calc R . .
C30 C 0.1424(12) 0.3801(7) 0.7736(7) 0.083(3) Uani 1 1 d . . .
H30A H 0.2120 0.3539 0.8142 0.100 Uiso 1 1 calc R . .
H30B H 0.0612 0.3212 0.7460 0.100 Uiso 1 1 calc R . .
C31 C 0.175(3) 0.5168(13) 0.4749(11) 0.154(5) Uani 1 1 d U . .
H31A H 0.1233 0.5406 0.5112 0.185 Uiso 1 1 calc R . .
C32 C 0.3498(14) 0.5112(8) 0.4981(8) 0.093(3) Uani 1 1 d . . .
C33 C 0.4614(14) 0.5397(7) 0.5700(6) 0.078(3) Uani 1 1 d . . .
C34 C 0.6118(14) 0.5301(7) 0.5700(6) 0.083(3) Uani 1 1 d . . .
C35 C 0.711(2) 0.5626(12) 0.6453(11) 0.149(7) Uani 1 1 d D . .
C36 C 0.845(2) 0.5547(17) 0.6588(12) 0.149(6) Uani 1 1 d D . .
P1 P 0.1644(5) 0.7976(3) 0.09326(19) 0.1112(12) Uani 1 1 d . . .
F1 F -0.0028(17) 0.7846(11) 0.1130(8) 0.196(5) Uani 1 1 d . . .
F2 F 0.3175(15) 0.7940(9) 0.0736(9) 0.192(5) Uani 1 1 d . . .
F3 F 0.2087(16) 0.7462(9) 0.1720(5) 0.173(4) Uani 1 1 d . . .
F4 F 0.1074(13) 0.6906(8) 0.0515(5) 0.160(4) Uani 1 1 d . . .
F5 F 0.116(2) 0.8458(13) 0.0169(8) 0.224(7) Uani 1 1 d . . .
F6 F 0.213(3) 0.9016(8) 0.1359(11) 0.279(11) Uani 1 1 d . . .
Cl1 Cl 0.9643(5) 0.9573(3) 0.2795(2) 0.1261(12) Uani 1 1 d . . .
Cl2 Cl 0.8718(6) 1.0043(3) 0.1180(2) 0.1363(14) Uani 1 1 d . . .
Cl3 Cl 0.6650(6) 0.8742(4) 0.1927(3) 0.1538(17) Uani 1 1 d . . .
C37 C 0.850(2) 0.9115(12) 0.1858(9) 0.128(5) Uani 1 1 d . . .
H37A H 0.8806 0.8499 0.1663 0.153 Uiso 1 1 calc R . .
O10 O 0.5000 1.0000 1.0000 0.306(18) Uiso 1 2 d S . .
H10 H 0.5728 1.0110 1.0362 0.367 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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
O2 K1 O7 108.8(3) . . ?
O2 K1 O6 92.7(4) . . ?
O7 K1 O6 59.3(2) . . ?
O2 K1 O4 114.1(3) . . ?
O7 K1 O4 86.3(2) . . ?
O6 K1 O4 142.4(3) . . ?
O2 K1 O1 57.8(3) . . ?
O7 K1 O1 156.4(2) . . ?
O6 K1 O1 99.9(3) . . ?
O4 K1 O1 116.4(3) . . ?
O2 K1 O9 130.1(3) . . ?
O7 K1 O9 121.0(3) . . ?
O6 K1 O9 109.3(4) . . ?
O4 K1 O9 74.0(2) . . ?
O1 K1 O9 74.2(2) . . ?
O2 K1 O3 62.6(3) . . ?
O7 K1 O3 78.8(3) . . ?
O6 K1 O3 121.5(3) . . ?
O4 K1 O3 58.4(2) . . ?
O1 K1 O3 107.0(3) . . ?
O9 K1 O3 127.5(3) . . ?
O2 K1 O5 94.4(3) . . ?
O7 K1 O5 111.5(3) . . ?
O6 K1 O5 56.0(2) . . ?
O4 K1 O5 139.9(2) . . ?
O1 K1 O5 55.5(3) . . ?
O9 K1 O5 66.0(3) . . ?
O3 K1 O5 157.0(3) . . ?
O2 K1 O8 161.1(2) . . ?
O7 K1 O8 57.39(18) . . ?
O6 K1 O8 90.2(3) . . ?
O4 K1 O8 56.0(2) . . ?
O1 K1 O8 139.78(18) . . ?
O9 K1 O8 65.7(2) . . ?
O3 K1 O8 100.2(2) . . ?
O5 K1 O8 102.7(3) . . ?
O2 K1 C28 92.5(4) . . ?
O7 K1 C28 23.1(3) . . ?
O6 K1 C28 41.7(3) . . ?
O4 K1 C28 108.1(3) . . ?
O1 K1 C28 133.4(3) . . ?
O9 K1 C28 133.6(4) . . ?
O3 K1 C28 84.6(4) . . ?
O5 K1 C28 97.6(3) . . ?
O8 K1 C28 77.4(3) . . ?
C19 O1 C7 122.6(8) . . ?
C19 O1 K1 123.2(7) . . ?
C7 O1 K1 112.8(5) . . ?
C20 O2 C21 100.9(13) . . ?
C20 O2 K1 118.9(8) . . ?
C21 O2 K1 113.3(8) . . ?
C23 O3 C22 111.1(15) . . ?
C23 O3 K1 116.8(6) . . ?
C22 O3 K1 117.0(8) . . ?
C24 O4 C14 121.3(8) . 2_666 ?
C24 O4 K1 120.3(7) . . ?
C14 O4 K1 117.7(5) 2_666 . ?
C25 O5 C8 127.6(9) . . ?
C25 O5 K1 118.7(8) . . ?
C8 O5 K1 108.2(6) . . ?
C26 O6 C27 117.7(10) . . ?
C26 O6 K1 124.1(7) . . ?
C27 O6 K1 118.2(7) . . ?
C29 O7 C28 113.0(11) . . ?
C29 O7 K1 120.5(5) . . ?
C28 O7 K1 106.9(6) . . ?
C30 O8 C1 114.7(6) . 2_666 ?
C30 O8 K1 112.4(5) . . ?
C1 O8 K1 107.6(5) 2_666 . ?
C33 O9 K1 164.2(10) . . ?
C36 N1 C31 132(2) 2_666 . ?
C36 N1 H1A 114.0 2_666 . ?
C31 N1 H1A 114.0 . . ?
C14 C1 C2 121.0(8) . . ?
C14 C1 O8 120.9(7) . 2_666 ?
C2 C1 O8 118.1(9) . 2_666 ?
C3 C2 C1 119.4(9) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C12 C3 C2 120.4(7) . . ?
C12 C3 C4 114.4(7) . . ?
C2 C3 C4 125.2(8) . . ?
C17 C4 C5 115.5(8) . . ?
C17 C4 C3 114.2(8) . . ?
C5 C4 C3 106.4(7) . . ?
C17 C4 C15 111.7(7) . . ?
C5 C4 C15 104.9(7) . . ?
C3 C4 C15 103.1(7) . . ?
C6 C5 C10 120.0(8) . . ?
C6 C5 C4 125.2(9) . . ?
C10 C5 C4 114.7(7) . . ?
C7 C6 C5 121.5(10) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.3 . . ?
C6 C7 C8 119.3(9) . . ?
C6 C7 O1 124.3(11) . . ?
C8 C7 O1 116.4(8) . . ?
C7 C8 C9 121.2(8) . . ?
C7 C8 O5 119.2(9) . . ?
C9 C8 O5 119.4(11) . . ?
C8 C9 C10 118.8(10) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
C5 C10 C9 119.2(8) . . ?
C5 C10 C11 116.5(7) . . ?
C9 C10 C11 124.3(9) . . ?
C18 C11 C10 115.8(7) . . ?
C18 C11 C12 116.4(8) . . ?
C10 C11 C12 104.6(7) . . ?
C18 C11 C16 113.2(7) . . ?
C10 C11 C16 102.9(7) . . ?
C12 C11 C16 102.1(7) . . ?
C3 C12 C13 120.0(8) . . ?
C3 C12 C11 117.0(7) . . ?
C13 C12 C11 123.0(9) . . ?
C14 C13 C12 119.9(9) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
O4 C14 C1 117.2(8) 2_666 . ?
O4 C14 C13 123.5(9) 2_666 . ?
C1 C14 C13 119.2(7) . . ?
C16 C15 C4 112.1(7) . . ?
C16 C15 H15A 109.2 . . ?
C4 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C4 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C11 112.1(7) . . ?
C15 C16 H16A 109.2 . . ?
C11 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C11 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 C20 118.7(10) . . ?
O1 C19 H19A 107.7 . . ?
C20 C19 H19A 107.7 . . ?
O1 C19 H19B 107.6 . . ?
C20 C19 H19B 107.6 . . ?
H19A C19 H19B 107.1 . . ?
C19 C20 O2 113.1(14) . . ?
C19 C20 H20A 108.9 . . ?
O2 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
O2 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 O2 125.2(11) . . ?
C22 C21 H21A 106.0 . . ?
O2 C21 H21A 106.0 . . ?
C22 C21 H21B 106.0 . . ?
O2 C21 H21B 106.1 . . ?
H21A C21 H21B 106.3 . . ?
O3 C22 C21 114.4(14) . . ?
O3 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
O3 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
O3 C23 C24 121.0(10) . . ?
O3 C23 H23A 107.1 . . ?
C24 C23 H23A 107.1 . . ?
O3 C23 H23B 107.1 . . ?
C24 C23 H23B 107.1 . . ?
H23A C23 H23B 106.8 . . ?
O4 C24 C23 123.3(11) . . ?
O4 C24 H24A 106.5 . . ?
C23 C24 H24A 106.5 . . ?
O4 C24 H24B 106.5 . . ?
C23 C24 H24B 106.5 . . ?
H24A C24 H24B 106.5 . . ?
O5 C25 C26 121.1(11) . . ?
O5 C25 H25A 107.1 . . ?
C26 C25 H25A 107.1 . . ?
O5 C25 H25B 107.1 . . ?
C26 C25 H25B 107.1 . . ?
H25A C25 H25B 106.8 . . ?
O6 C26 C25 114.2(11) . . ?
O6 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
O6 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 O6 114.0(11) . . ?
C28 C27 H27A 108.7 . . ?
O6 C27 H27A 108.7 . . ?
C28 C27 H27B 108.8 . . ?
O6 C27 H27B 108.8 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 O7 118.4(12) . . ?
C27 C28 K1 86.1(7) . . ?
O7 C28 K1 50.0(5) . . ?
C27 C28 H28A 107.7 . . ?
O7 C28 H28A 107.7 . . ?
K1 C28 H28A 157.7 . . ?
C27 C28 H28B 107.7 . . ?
O7 C28 H28B 107.7 . . ?
K1 C28 H28B 84.3 . . ?
H28A C28 H28B 107.1 . . ?
O7 C29 C30 110.3(9) . . ?
O7 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
O7 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
O8 C30 C29 111.1(8) . . ?
O8 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
O8 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N1 C31 C32 113.3(16) . . ?
N1 C31 H31A 123.4 . . ?
C32 C31 H31A 123.4 . . ?
C33 C32 C34 119.8(11) . 2_666 ?
C33 C32 C31 131.9(13) . . ?
C34 C32 C31 108.3(12) 2_666 . ?
O9 C33 C32 119.6(13) . . ?
O9 C33 C34 122.3(12) . . ?
C32 C33 C34 118.1(9) . . ?
C35 C34 C32 126.2(15) . 2_666 ?
C35 C34 C33 111.7(14) . . ?
C32 C34 C33 122.1(10) 2_666 . ?
C36 C35 C34 122(2) . . ?
C35 C36 N1 119(2) . 2_666 ?
F6 P1 F4 177.0(11) . . ?
F6 P1 F5 88.8(10) . . ?
F4 P1 F5 91.8(9) . . ?
F6 P1 F2 96.6(11) . . ?
F4 P1 F2 86.3(7) . . ?
F5 P1 F2 91.1(8) . . ?
F6 P1 F3 91.9(8) . . ?
F4 P1 F3 87.4(6) . . ?
F5 P1 F3 178.3(10) . . ?
F2 P1 F3 90.4(7) . . ?
F6 P1 F1 90.3(11) . . ?
F4 P1 F1 86.7(7) . . ?
F5 P1 F1 92.2(8) . . ?
F2 P1 F1 172.4(7) . . ?
F3 P1 F1 86.2(7) . . ?
Cl3 C37 Cl1 109.5(8) . . ?
Cl3 C37 Cl2 111.3(10) . . ?
Cl1 C37 Cl2 111.5(9) . . ?
Cl3 C37 H37A 108.1 . . ?
Cl1 C37 H37A 108.1 . . ?
Cl2 C37 H37A 108.1 . . ?
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
K1 O2 2.766(10) . ?
K1 O7 2.772(7) . ?
K1 O6 2.778(9) . ?
K1 O4 2.784(6) . ?
K1 O1 2.824(6) . ?
K1 O9 2.842(8) . ?
K1 O3 2.894(8) . ?
K1 O5 2.926(7) . ?
K1 O8 3.001(7) . ?
K1 C28 3.461(12) . ?
O1 C19 1.252(14) . ?
O1 C7 1.381(11) . ?
O2 C20 1.44(2) . ?
O2 C21 1.520(19) . ?
O3 C23 1.316(15) . ?
O3 C22 1.386(17) . ?
O4 C24 1.295(14) . ?
O4 C14 1.359(10) 2_666 ?
O5 C25 1.156(14) . ?
O5 C8 1.408(12) . ?
O6 C26 1.330(15) . ?
O6 C27 1.377(14) . ?
O7 C29 1.409(13) . ?
O7 C28 1.417(13) . ?
O8 C30 1.401(11) . ?
O8 C1 1.425(10) 2_666 ?
O9 C33 1.207(12) . ?
N1 C36 1.28(2) 2_666 ?
N1 C31 1.38(2) . ?
N1 H1A 0.8800 . ?
C1 C14 1.371(13) . ?
C1 C2 1.391(12) . ?
C1 O8 1.425(10) 2_666 ?
C2 C3 1.383(12) . ?
C2 H2A 0.9500 . ?
C3 C12 1.366(13) . ?
C3 C4 1.542(11) . ?
C4 C17 1.470(15) . ?
C4 C5 1.516(12) . ?
C4 C15 1.552(12) . ?
C5 C6 1.380(12) . ?
C5 C10 1.383(13) . ?
C6 C7 1.358(14) . ?
C6 H6A 0.9500 . ?
C7 C8 1.376(15) . ?
C8 C9 1.388(13) . ?
C9 C10 1.409(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.531(11) . ?
C11 C18 1.476(15) . ?
C11 C12 1.540(12) . ?
C11 C16 1.586(12) . ?
C12 C13 1.400(12) . ?
C13 C14 1.389(12) . ?
C13 H13A 0.9500 . ?
C14 O4 1.359(10) 2_666 ?
C15 C16 1.519(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.449(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.409(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.378(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.494(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.379(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.439(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.62(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.427(18) . ?
C32 C34 1.430(17) 2_666 ?
C33 C34 1.434(17) . ?
C34 C35 1.42(2) . ?
C34 C32 1.430(18) 2_666 ?
C35 C36 1.250(17) . ?
C36 N1 1.28(2) 2_666 ?
P1 F6 1.480(13) . ?
P1 F4 1.509(10) . ?
P1 F5 1.538(11) . ?
P1 F2 1.543(15) . ?
P1 F3 1.587(10) . ?
P1 F1 1.638(14) . ?
Cl1 C37 1.755(18) . ?
Cl2 C37 1.773(14) . ?
Cl3 C37 1.713(18) . ?
C37 H37A 1.0000 . ?
O10 H10 0.8064 . ?
