#------------------------------------------------------------------------------
#$Date: 2020-03-25 04:49:18 +0200 (Wed, 25 Mar 2020) $
#$Revision: 249689 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/01/7240173.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_7240173
loop_
_publ_author_name
'Foyle, Émer M.'
'White, Nicholas G.'
_publ_section_title
;
 Anion templated crystal engineering of halogen bonding tripodal
 tris(halopyridinium) compounds
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00241K
_journal_year                    2020
_chemical_formula_moiety         'C42 H57 I3 N3 O3, 1.5(Br), 1.5(F6 P)'
_chemical_formula_sum            'C42 H57 Br1.5 F9 I3 N3 O3 P1.5'
_chemical_formula_weight         1369.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_Int_Tables_number      13
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-18 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.671(5)
_cell_length_b                   8.8760(18)
_cell_length_c                   23.946(5)
_cell_measurement_reflns_used    65940
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      0.84
_cell_volume                     5142.8(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.7958
_diffrn_measured_fraction_theta_max 0.7958
_diffrn_measurement_device_type  'MX1 beamline at the Australian Synchrotron'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1756
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65940
_diffrn_reflns_theta_full        29.1234
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         0.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.7692
_exptl_crystal_description       needle
_exptl_crystal_F_000             2671.4284
_exptl_crystal_recrystallization_method
'Disslove receptor in methanol with  1.5 eq of TBA.Br. Diffuse diethyl ether into the soltion.'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.6855
_refine_diff_density_min         -1.6341
_refine_diff_density_rms         0.3473
_refine_ls_d_res_high            0.7302
_refine_ls_d_res_low             24.1961
_refine_ls_goodness_of_fit_ref   1.0269
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     571
_refine_ls_number_reflns         11004
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.0246
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1426P)²+1.2357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.2833
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              29
_reflns_limit_h_min              -30
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                4936
_reflns_number_total             11004
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ce00241k2.cif
_cod_data_source_block           EMF458E_0149
_cod_database_code               7240173
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23-C24
 1.53 with sigma of 0.01
 C24-C25
 1.53 with sigma of 0.01
 C25-C26
 1.53 with sigma of 0.01
 C26-C27
 1.53 with sigma of 0.01
 C27-C28
 1.53 with sigma of 0.01
 C23-C25
 2.55 with sigma of 0.02
 C24-C26
 2.55 with sigma of 0.02
 C25-C27
 2.55 with sigma of 0.02
 C26-C28
 2.55 with sigma of 0.02
3. Rigid bond restraints
 C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
5.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C9(H9a,H9b), C37(H37a,H37b), C11(H11a,H11b), C30(H30a,H30b),
 C16(H16a,H16b), C6(H6a,H6b), C38(H38a,H38b), C13(H13a,H13b), C12(H12a,H12b),
 C23(H23a,H23b), C24(H24a,H24b), C41(H41a,H41b), C39(H39a,H39b), C40(H40a,H40b),
  C25(H25a,H25b), C27(H27a,H27b), C26(H26a,H26b)
5.b Me refined with riding coordinates:
 C28(H28a,H28b,H28c)
5.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C5(H5), C17(H17), C35(H35), C21(H21), C3(H3), C1(H1), C34(H34),
 C33(H33), C4(H4), C20(H20), C19(H19)
5.d Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C42(H42a,H42b,H42c)
;
_olex2_submission_original_sample_id 'EMF-4-58 E'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I 0.55330(4) 1.03240(10) 0.35496(4) 0.0573(3) Uani 1.000000 1 . . .
I2 I 0.40063(4) 0.48396(10) 0.63974(4) 0.0615(3) Uani 1.000000 1 . . .
I3 I 0.01724(5) 0.70293(15) 0.10809(5) 0.0906(4) Uani 1.000000 1 . . .
Br1 Br 0.5 0.4028(2) 0.75 0.0619(6) Uani 1.000000 2 S T P
P1 P 0.23540(19) 0.3586(5) 0.3003(2) 0.0728(12) Uani 1.000000 1 . . .
P2 P 0.0 0.1242(7) 0.25 0.0775(18) Uani 1.000000 2 S T P
O008 O 0.2301(4) 0.8840(10) 0.2200(4) 0.059(2) Uani 1.000000 1 . . .
O009 O 0.3821(4) 0.7938(10) 0.3717(4) 0.060(2) Uani 1.000000 1 . . .
O00A O 0.2016(4) 0.8694(9) 0.4103(4) 0.061(2) Uani 1.000000 1 . . .
F7 F -0.0251(4) -0.0028(10) 0.2054(5) 0.088(3) Uani 1.000000 1 . . .
F8 F 0.0558(4) 0.1257(10) 0.2252(5) 0.086(3) Uani 1.000000 1 . . .
F9 F 0.0256(4) 0.2524(10) 0.2943(4) 0.088(3) Uani 1.000000 1 . . .
F5 F 0.1937(5) 0.4132(11) 0.2454(5) 0.098(3) Uani 1.000000 1 . . .
F1 F 0.2431(4) 0.2011(10) 0.2706(5) 0.102(3) Uani 1.000000 1 . . .
N2 N 0.3134(5) 0.6739(12) 0.4821(5) 0.056(3) Uani 1.000000 1 . . .
N3 N 0.1206(5) 0.7977(12) 0.2672(5) 0.057(3) Uani 1.000000 1 . . .
N1 N 0.3847(5) 0.9727(12) 0.2693(5) 0.055(3) Uani 1.000000 1 . . .
F3 F 0.2262(5) 0.5173(12) 0.3268(6) 0.129(5) Uani 1.000000 1 . . .
F4 F 0.2831(5) 0.4244(14) 0.2733(8) 0.145(5) Uani 1.000000 1 . . .
F6 F 0.1838(5) 0.2900(13) 0.3208(6) 0.128(5) Uani 1.000000 1 . . .
C31 C 0.0928(6) 0.8072(17) 0.2147(7) 0.063(4) Uani 1.000000 1 . . .
C10 C 0.4596(6) 0.6307(15) 0.4060(6) 0.060(4) Uani 1.000000 1 . . .
C36 C 0.2507(6) 0.8669(14) 0.2768(6) 0.058(4) Uani 1.000000 1 . . .
C9 C 0.3987(6) 0.6352(13) 0.3803(6) 0.057(4) Uani 1.000000 1 . . .
C2 C 0.4723(6) 1.0742(15) 0.3123(5) 0.055(3) Uani 1.000000 1 . . .
C15 C 0.2916(6) 0.8335(14) 0.3919(6) 0.053(3) Uani 1.000000 1 . . .
C29 C 0.2149(6) 0.8818(14) 0.3134(6) 0.055(3) Uani 1.000000 1 . . .
C7 C 0.3079(6) 0.8356(13) 0.2941(6) 0.050(3) Uani 1.000000 1 . . .
C14 C 0.6114(6) 0.8092(15) 0.5668(6) 0.065(4) Uani 1.000000 1 . . .
C5 C 0.3636(6) 1.1132(17) 0.2586(6) 0.066(4) Uani 1.000000 1 . . .
C37 C 0.2233(7) 0.7364(16) 0.1894(6) 0.069(4) Uani 1.000000 1 . . .
C11 C 0.4745(6) 0.7136(14) 0.4616(6) 0.057(3) Uani 1.000000 1 . . .
C22 C 0.2358(6) 0.8674(14) 0.3722(6) 0.053(3) Uani 1.000000 1 . . .
C30 C 0.1558(6) 0.9291(15) 0.2923(7) 0.065(4) Uani 1.000000 1 . . .
C17 C 0.3450(6) 0.6571(14) 0.5353(6) 0.056(3) Uani 1.000000 1 . . .
C16 C 0.3154(6) 0.8284(13) 0.4552(6) 0.054(3) Uani 1.000000 1 . . .
C6 C 0.3477(6) 0.8408(14) 0.2535(6) 0.056(3) Uani 1.000000 1 . . .
C35 C 0.1206(5) 0.6731(15) 0.2999(6) 0.058(3) Uani 1.000000 1 . . .
C21 C 0.2810(6) 0.5625(15) 0.4557(6) 0.055(3) Uani 1.000000 1 . . .
C8 C 0.3256(6) 0.8156(13) 0.3520(7) 0.057(4) Uani 1.000000 1 . . .
C3 C 0.4502(6) 1.2182(14) 0.3009(6) 0.060(4) Uani 1.000000 1 . . .
C18 C 0.3474(6) 0.5204(16) 0.5613(6) 0.057(3) Uani 1.000000 1 . . .
C1 C 0.4364(6) 0.9534(14) 0.2945(6) 0.055(3) Uani 1.000000 1 . . .
C32 C 0.0615(6) 0.6842(16) 0.1904(6) 0.064(4) Uani 1.000000 1 . . .
C38 C 0.1928(7) 0.7699(18) 0.1292(6) 0.075(5) Uani 1.000000 1 . . .
C13 C 0.5506(6) 0.8043(15) 0.5422(6) 0.060(4) Uani 1.000000 1 . . .
C34 C 0.0899(6) 0.5526(17) 0.2790(7) 0.070(4) Uani 1.000000 1 . . .
C33 C 0.0609(6) 0.5550(16) 0.2235(8) 0.070(4) Uani 1.000000 1 . . .
C12 C 0.5366(6) 0.7181(15) 0.4866(6) 0.060(4) Uani 1.000000 1 . . .
C23 C 0.1890(6) 1.0249(15) 0.4279(7) 0.078(4) Uani 1.000000 1 D U .
C4 C 0.3981(6) 1.2369(15) 0.2737(7) 0.064(4) Uani 1.000000 1 . . .
F2 F 0.2751(6) 0.3034(19) 0.3528(6) 0.169(7) Uani 1.000000 1 . . .
C20 C 0.2813(7) 0.4282(16) 0.4812(6) 0.066(4) Uani 1.000000 1 . . .
C19 C 0.3135(6) 0.4007(16) 0.5344(7) 0.066(4) Uani 1.000000 1 . . .
C24 C 0.1330(6) 1.0126(17) 0.4458(6) 0.087(4) Uani 1.000000 1 D U .
C41 C 0.1411(10) 0.506(2) -0.0004(8) 0.098(6) Uani 1.000000 1 . . .
C39 C 0.1802(8) 0.6213(17) 0.0954(7) 0.081(5) Uani 1.000000 1 . . .
C42 C 0.1203(8) 0.528(2) -0.0620(8) 0.099(6) Uani 1.000000 1 . . .
C40 C 0.1542(7) 0.6487(17) 0.0333(7) 0.078(5) Uani 1.000000 1 . . .
C25 C 0.1374(6) 0.930(2) 0.5021(7) 0.101(4) Uani 1.000000 1 D U .
Br2 Br 0.68128(7) 0.97853(17) 0.41102(7) 0.0701(4) Uani 1.000000 1 . . .
C28 C 0.0284(9) 0.775(3) 0.5852(11) 0.157(7) Uani 1.000000 1 D U .
C27 C 0.0853(8) 0.828(3) 0.5760(8) 0.142(6) Uani 1.000000 1 D U .
C26 C 0.0809(7) 0.904(2) 0.5177(8) 0.122(5) Uani 1.000000 1 D U .
H1 H 0.4501(6) 0.8536(14) 0.3010(6) 0.066(4) Uiso 1.000000 1 R . .
H5 H 0.3259(6) 1.1270(17) 0.2412(6) 0.079(5) Uiso 1.000000 1 R . .
H4 H 0.3844(6) 1.3357(15) 0.2644(7) 0.077(5) Uiso 1.000000 1 R . .
H3 H 0.4726(6) 1.3040(14) 0.3127(6) 0.072(4) Uiso 1.000000 1 R . .
H17 H 0.3651(6) 0.7402(14) 0.5539(6) 0.067(4) Uiso 1.000000 1 R . .
H21 H 0.2581(6) 0.5792(15) 0.4194(6) 0.066(4) Uiso 1.000000 1 R . .
H20 H 0.2589(7) 0.3495(16) 0.4622(6) 0.079(5) Uiso 1.000000 1 R . .
H19 H 0.3130(6) 0.3054(16) 0.5524(7) 0.079(5) Uiso 1.000000 1 R . .
H31 H 0.0941(6) 0.8969(17) 0.1933(7) 0.075(4) Uiso 1.000000 1 R . .
H35 H 0.1421(5) 0.6706(15) 0.3374(6) 0.069(4) Uiso 1.000000 1 R . .
H34 H 0.0883(6) 0.4667(17) 0.3024(7) 0.084(5) Uiso 1.000000 1 R . .
H33 H 0.0405(6) 0.4689(16) 0.2079(8) 0.084(5) Uiso 1.000000 1 R . .
H10a H 0.4713(6) 0.5243(15) 0.4121(6) 0.072(4) Uiso 1.000000 1 R . .
H10b H 0.4804(6) 0.6752(15) 0.3786(6) 0.072(4) Uiso 1.000000 1 R . .
H9a H 0.3773(6) 0.5858(13) 0.4061(6) 0.068(4) Uiso 1.000000 1 R . .
H9b H 0.3914(6) 0.5811(13) 0.3434(6) 0.068(4) Uiso 1.000000 1 R . .
H14a H 0.6322(6) 0.812(11) 0.5358(6) 0.097(6) Uiso 1.000000 1 GR . .
H14b H 0.6198(9) 0.900(6) 0.590(4) 0.097(6) Uiso 1.000000 1 GR . .
H14c H 0.6219(10) 0.720(6) 0.590(4) 0.097(6) Uiso 1.000000 1 GR . .
H37a H 0.2598(7) 0.6909(16) 0.1888(6) 0.083(5) Uiso 1.000000 1 R . .
H37b H 0.2017(7) 0.6656(16) 0.2084(6) 0.083(5) Uiso 1.000000 1 R . .
H11a H 0.4607(6) 0.8183(14) 0.4560(6) 0.068(4) Uiso 1.000000 1 R . .
H11b H 0.4554(6) 0.6652(14) 0.4896(6) 0.068(4) Uiso 1.000000 1 R . .
H30a H 0.1545(6) 1.0085(15) 0.2630(7) 0.077(5) Uiso 1.000000 1 R . .
H30b H 0.1407(6) 0.9720(15) 0.3242(7) 0.077(5) Uiso 1.000000 1 R . .
H16a H 0.2949(6) 0.9006(13) 0.4748(6) 0.065(4) Uiso 1.000000 1 R . .
H16b H 0.3544(6) 0.8623(13) 0.4615(6) 0.065(4) Uiso 1.000000 1 R . .
H6a H 0.3271(6) 0.8512(14) 0.2138(6) 0.067(4) Uiso 1.000000 1 R . .
H6b H 0.3696(6) 0.7468(14) 0.2564(6) 0.067(4) Uiso 1.000000 1 R . .
H38a H 0.1578(7) 0.8232(18) 0.1306(6) 0.090(5) Uiso 1.000000 1 R . .
H38b H 0.2157(7) 0.8361(18) 0.1100(6) 0.090(5) Uiso 1.000000 1 R . .
H13a H 0.5313(6) 0.7569(15) 0.5702(6) 0.072(4) Uiso 1.000000 1 R . .
H13b H 0.5367(6) 0.9087(15) 0.5358(6) 0.072(4) Uiso 1.000000 1 R . .
H12a H 0.5504(6) 0.6136(15) 0.4930(6) 0.072(4) Uiso 1.000000 1 R . .
H12b H 0.5559(6) 0.7654(15) 0.4586(6) 0.072(4) Uiso 1.000000 1 R . .
H23a H 0.2177(6) 1.0599(15) 0.4601(7) 0.093(5) Uiso 1.000000 1 R . .
H23b H 0.1870(6) 1.0963(15) 0.3958(7) 0.093(5) Uiso 1.000000 1 R . .
H24a H 0.1181(6) 1.1150(17) 0.4494(6) 0.105(5) Uiso 1.000000 1 R . .
H24b H 0.1068(6) 0.9583(17) 0.4160(6) 0.105(5) Uiso 1.000000 1 R . .
H41a H 0.1132(10) 0.449(2) 0.0154(8) 0.117(8) Uiso 1.000000 1 R . .
H41b H 0.1750(10) 0.444(2) 0.0046(8) 0.117(8) Uiso 1.000000 1 R . .
H39a H 0.2149(8) 0.5640(17) 0.0975(7) 0.098(6) Uiso 1.000000 1 R . .
H39b H 0.1548(8) 0.5594(17) 0.1132(7) 0.098(6) Uiso 1.000000 1 R . .
H42a H 0.150(2) 0.571(15) -0.0793(13) 0.148(9) Uiso 1.000000 1 GR . .
H42b H 0.109(5) 0.431(3) -0.0798(13) 0.148(9) Uiso 1.000000 1 GR . .
H42c H 0.089(4) 0.597(12) -0.0676(8) 0.148(9) Uiso 1.000000 1 GR . .
H40a H 0.1797(7) 0.7104(17) 0.0156(7) 0.093(6) Uiso 1.000000 1 R . .
H40b H 0.1197(7) 0.7070(17) 0.0313(7) 0.093(6) Uiso 1.000000 1 R . .
H25a H 0.1558(6) 0.832(2) 0.4997(7) 0.121(5) Uiso 1.000000 1 R . .
H25b H 0.1607(6) 0.990(2) 0.5326(7) 0.121(5) Uiso 1.000000 1 R . .
H27a H 0.1009(8) 0.901(3) 0.6063(8) 0.170(7) Uiso 1.000000 1 R . .
H27b H 0.1107(8) 0.741(3) 0.5788(8) 0.170(7) Uiso 1.000000 1 R . .
H26a H 0.0616(7) 1.001(2) 0.5178(8) 0.146(6) Uiso 1.000000 1 R . .
H26b H 0.0584(7) 0.839(2) 0.4883(8) 0.146(6) Uiso 1.000000 1 R . .
H28a H 0.0324(9) 0.728(3) 0.6227(11) 0.235(11) Uiso 1.000000 1 R . .
H28b H 0.0034(9) 0.862(3) 0.5831(11) 0.235(11) Uiso 1.000000 1 R . .
H28c H 0.0132(9) 0.702(3) 0.5556(11) 0.235(11) Uiso 1.000000 1 R . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07119989395
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
F1 P1 F5 90.7(6) . . ?
F3 P1 F5 86.6(6) . . ?
F3 P1 F1 177.3(7) . . ?
F4 P1 F5 87.8(8) . . ?
F4 P1 F1 88.7(7) . . ?
F4 P1 F3 90.7(8) . . ?
F6 P1 F5 86.8(6) . . ?
F6 P1 F1 88.6(6) . . ?
F6 P1 F3 91.8(8) . . ?
F6 P1 F4 173.9(9) . . ?
F2 P1 F5 179.0(8) . . ?
F2 P1 F1 88.4(7) . . ?
F2 P1 F3 94.3(7) . . ?
F2 P1 F4 92.7(9) . . ?
F2 P1 F6 92.7(9) . . ?
F7 P2 F7 89.9(8) 2 . ?
F8 P2 F7 90.3(5) 2 . ?
F8 P2 F7 90.4(5) . . ?
F8 P2 F7 90.4(5) 2 2 ?
F8 P2 F7 90.3(5) . 2 ?
F8 P2 F8 179.1(7) 2 . ?
F9 P2 F7 179.4(5) 2 2 ?
F9 P2 F7 90.4(5) . 2 ?
F9 P2 F7 179.4(5) . . ?
F9 P2 F7 90.4(5) 2 . ?
F9 P2 F8 89.1(5) . . ?
F9 P2 F8 90.3(5) . 2 ?
F9 P2 F8 89.1(5) 2 2 ?
F9 P2 F8 90.3(5) 2 . ?
F9 P2 F9 89.3(8) 2 . ?
C37 O008 C36 112.1(9) . . ?
C8 O009 C9 114.4(9) . . ?
C23 O00A C22 113.1(9) . . ?
C16 N2 C17 115.7(11) . . ?
C21 N2 C17 122.4(11) . . ?
C21 N2 C16 121.8(11) . . ?
C30 N3 C31 119.0(12) . . ?
C35 N3 C31 123.2(13) . . ?
C35 N3 C30 117.8(12) . . ?
C6 N1 C5 118.8(12) . . ?
C1 N1 C5 120.6(12) . . ?
C1 N1 C6 120.5(11) . . ?
C32 C31 N3 119.4(14) . . ?
C11 C10 C9 113.6(12) . . ?
C29 C36 O008 117.8(13) . . ?
C7 C36 O008 117.9(13) . . ?
C7 C36 C29 124.3(13) . . ?
C10 C9 O009 108.0(10) . . ?
C3 C2 I1 123.8(10) . . ?
C1 C2 I1 119.9(10) . . ?
C1 C2 C3 116.2(13) . . ?
C16 C15 C22 120.5(13) . . ?
C8 C15 C22 118.5(12) . . ?
C8 C15 C16 120.8(13) . . ?
C22 C29 C36 118.4(13) . . ?
C30 C29 C36 121.0(14) . . ?
C30 C29 C22 120.2(13) . . ?
C6 C7 C36 122.8(12) . . ?
C8 C7 C36 114.8(13) . . ?
C8 C7 C6 122.1(13) . . ?
C4 C5 N1 118.9(14) . . ?
C38 C37 O008 106.3(11) . . ?
C12 C11 C10 114.3(11) . . ?
C15 C22 O00A 118.4(12) . . ?
C29 C22 O00A 121.1(12) . . ?
C29 C22 C15 120.1(12) . . ?
C29 C30 N3 111.2(11) . . ?
C18 C17 N2 119.3(12) . . ?
C15 C16 N2 114.4(10) . . ?
C7 C6 N1 107.7(10) . . ?
C34 C35 N3 119.8(14) . . ?
C20 C21 N2 119.2(12) . . ?
C15 C8 O009 118.5(13) . . ?
C7 C8 O009 117.2(13) . . ?
C7 C8 C15 123.9(13) . . ?
C4 C3 C2 120.8(13) . . ?
C17 C18 I2 120.7(11) . . ?
C19 C18 I2 119.9(10) . . ?
C19 C18 C17 119.3(13) . . ?
C2 C1 N1 122.6(12) . . ?
C31 C32 I3 118.7(11) . . ?
C33 C32 I3 123.1(12) . . ?
C33 C32 C31 118.2(15) . . ?
C39 C38 C37 110.0(13) . . ?
C12 C13 C14 113.5(12) . . ?
C33 C34 C35 119.4(14) . . ?
C34 C33 C32 119.9(15) . . ?
C13 C12 C11 113.3(11) . . ?
C24 C23 O00A 105.3(11) . . ?
C3 C4 C5 120.7(13) . . ?
C19 C20 C21 121.9(13) . . ?
C20 C19 C18 117.6(13) . . ?
C25 C24 C23 111.8(10) . . ?
C40 C41 C42 114.9(16) . . ?
C40 C39 C38 112.3(13) . . ?
C39 C40 C41 113.4(14) . . ?
C26 C25 C24 112.3(10) . . ?
C26 C27 C28 111.2(12) . . ?
C27 C26 C25 112.6(11) . . ?
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
I1 C2 2.092(15) . ?
I2 C18 2.097(14) . ?
I3 C32 2.065(15) . ?
P1 F5 1.580(11) . ?
P1 F1 1.597(10) . ?
P1 F3 1.580(11) . ?
P1 F4 1.563(13) . ?
P1 F6 1.573(12) . ?
P1 F2 1.517(13) . ?
P2 F7 1.594(10) 2 ?
P2 F7 1.594(10) . ?
P2 F8 1.602(9) 2 ?
P2 F8 1.602(9) . ?
P2 F9 1.599(10) . ?
P2 F9 1.599(10) 2 ?
O008 C36 1.365(16) . ?
O008 C37 1.495(17) . ?
O009 C9 1.469(15) . ?
O009 C8 1.396(16) . ?
O00A C22 1.359(16) . ?
O00A C23 1.494(16) . ?
N2 C17 1.365(17) . ?
N2 C16 1.521(15) . ?
N2 C21 1.350(16) . ?
N3 C31 1.312(18) . ?
N3 C30 1.508(16) . ?
N3 C35 1.355(16) . ?
N1 C5 1.356(18) . ?
N1 C6 1.488(16) . ?
N1 C1 1.311(17) . ?
C31 C32 1.40(2) . ?
C10 C9 1.510(19) . ?
C10 C11 1.503(19) . ?
C36 C29 1.367(19) . ?
C36 C7 1.417(19) . ?
C2 C3 1.395(18) . ?
C2 C1 1.403(19) . ?
C15 C22 1.397(18) . ?
C15 C16 1.516(18) . ?
C15 C8 1.398(19) . ?
C29 C22 1.407(19) . ?
C29 C30 1.508(19) . ?
C7 C6 1.510(18) . ?
C7 C8 1.381(19) . ?
C14 C13 1.501(19) . ?
C5 C4 1.39(2) . ?
C37 C38 1.52(2) . ?
C11 C12 1.531(19) . ?
C17 C18 1.360(18) . ?
C35 C34 1.348(19) . ?
C21 C20 1.338(19) . ?
C3 C4 1.333(19) . ?
C18 C19 1.42(2) . ?
C32 C33 1.40(2) . ?
C38 C39 1.55(2) . ?
C13 C12 1.516(19) . ?
C34 C33 1.38(2) . ?
C23 C24 1.528(9) . ?
C20 C19 1.39(2) . ?
C24 C25 1.518(9) . ?
C41 C42 1.48(3) . ?
C41 C40 1.50(2) . ?
C39 C40 1.52(2) . ?
C25 C26 1.531(9) . ?
C28 C27 1.536(9) . ?
C27 C26 1.533(9) . ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C23 C24 1 1.5300 0.0100 0.0021
C23 C25 1 2.5500 0.0200 0.0283
C24 C25 1 1.5300 0.0100 0.0118
C24 C26 1 2.5500 0.0200 0.0176
C25 C27 1 2.5500 0.0200 0.0013
C25 C26 1 1.5300 0.0100 -0.0009
C27 C28 1 1.5300 0.0100 -0.0059
C26 C28 1 2.5500 0.0200 0.0187
C26 C27 1 1.5300 0.0100 -0.0027
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C23 C24 0.0020 0.0838 -0.0001
C23 C25 0.0020 0.0851 -0.0004
C24 C25 0.0020 0.1075 -0.0003
C24 C26 0.0020 0.0874 -0.0002
C25 C27 0.0020 0.0854 -0.0001
C25 C26 0.0020 0.0944 -0.0006
C28 C27 0.0020 0.1224 -0.0001
C28 C26 0.0020 0.0872 0.0004
C27 C26 0.0020 0.1261 0.0001
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C23 C24 0.0200
C24 C25 0.0200
C25 C26 0.0200
C28 C27 0.0200
C27 C26 0.0200
