#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:35:04 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191515 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/42/1544210.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_1544210
loop_
_publ_author_name
'Shang, Ming'
'Shao, Qian'
'Sun, Shang-Zheng'
'Chen, Yan-Qiao'
'Xu, Hui'
'Dai, Hui-Xiong'
'Yu, Jin-Quan'
_publ_section_title
;
 Identification of monodentate oxazoline as a ligand for copper-promoted
 ortho-C--H hydroxylation and amination
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1469
_journal_paper_doi               10.1039/C6SC03383K
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C42 H22 F14 N2 Na O7'
_chemical_formula_weight         955.60
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-07-28 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                108.566(4)
_cell_angle_beta                 96.630(4)
_cell_angle_gamma                96.910(4)
_cell_formula_units_Z            2
_cell_length_a                   10.857(2)
_cell_length_b                   15.141(3)
_cell_length_c                   17.359(3)
_cell_measurement_reflns_used    1895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.853
_cell_measurement_theta_min      4.872
_cell_volume                     2649.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15334
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.254
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
;
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9835
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0940P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4274
_reflns_number_total             9835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc03383k2.cif
_cod_data_source_block           cd15058
_cod_depositor_comments
'Adding full bibliography for 1544210--1544211.cif.'
_cod_database_code               1544210
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.74949(15) 0.76721(9) 0.04652(9) 0.0827(5) Uani 1 1 d . . . . .
O1 O 0.7334(2) 0.61431(16) 0.04146(17) 0.0842(8) Uani 1 1 d . . . . .
O2 O 0.7438(3) 0.34735(15) 0.05331(15) 0.0828(8) Uani 1 1 d . . . . .
H2 H 0.7037 0.2937 0.0319 0.124 Uiso 1 1 calc DR U . . .
O3 O 1.0591(3) 0.22565(17) -0.13310(18) 0.0916(8) Uani 1 1 d . . . . .
O4 O 0.2336(2) 1.09494(15) -0.02104(14) 0.0717(7) Uani 1 1 d . . . . .
O5 O 0.2655(2) 0.81636(15) -0.04949(14) 0.0724(7) Uani 1 1 d . . . . .
H5 H 0.1955 0.8054 -0.0378 0.109 Uiso 1 1 calc R U . . .
O6 O 0.6505(2) 0.84559(16) 0.15872(14) 0.0735(7) Uani 1 1 d . . . . .
O7 O 0.5659(8) 0.6917(5) -0.0711(5) 0.177(3) Uani 0.6 1 d D U P A 1
H7A H 0.5357 0.6733 -0.1243 0.212 Uiso 0.6 1 d DR U P A 1
H7B H 0.4633 0.6706 -0.0828 0.212 Uiso 0.6 1 d DR U P A 1
O7' O 0.6873(14) 0.7049(8) -0.0966(7) 0.184(4) Uani 0.4 1 d D U P A 2
H7C H 0.7646 0.7219 -0.1101 0.221 Uiso 0.4 1 d DR U P A 2
H7D H 0.6221 0.6713 -0.1329 0.221 Uiso 0.4 1 d DR U P A 2
N1 N 0.6779(3) 0.5098(2) 0.1034(2) 0.0754(9) Uani 1 1 d . . . . .
N2 N 0.1606(3) 0.9406(2) -0.09155(18) 0.0660(8) Uani 1 1 d . . . . .
C1 C 0.7317(3) 0.5348(2) 0.0455(2) 0.0662(10) Uani 1 1 d . . . . .
C2 C 0.7932(3) 0.4629(2) -0.0092(2) 0.0584(9) Uani 1 1 d . . . . .
C3 C 0.8540(3) 0.4885(2) -0.0678(2) 0.0741(10) Uani 1 1 d . . . . .
H3 H 0.8522 0.5484 -0.0712 0.089 Uiso 1 1 calc R U . . .
C4 C 0.9165(3) 0.4278(2) -0.1205(2) 0.0710(10) Uani 1 1 d . . . . .
H4 H 0.9533 0.4456 -0.1603 0.085 Uiso 1 1 calc R U . . .
C5 C 0.9236(3) 0.3390(2) -0.1132(2) 0.0633(9) Uani 1 1 d . . . . .
C6 C 0.8679(3) 0.3136(2) -0.0548(2) 0.0653(9) Uani 1 1 d . . . . .
H6 H 0.8757 0.2554 -0.0492 0.078 Uiso 1 1 calc R U . . .
C7 C 0.7991(3) 0.3732(2) -0.0032(2) 0.0615(9) Uani 1 1 d . . . . .
C8 C 0.9996(3) 0.2732(2) -0.1632(2) 0.0693(10) Uani 1 1 d . . . . .
C9 C 1.0034(3) 0.2659(2) -0.2512(3) 0.0746(10) Uani 1 1 d . . . . .
C10 C 0.9048(4) 0.2843(3) -0.2991(3) 0.0959(13) Uani 1 1 d . . . . .
H10 H 0.8357 0.3047 -0.2760 0.115 Uiso 1 1 calc R U . . .
C11 C 0.9096(5) 0.2722(4) -0.3815(3) 0.1189(17) Uani 1 1 d . . . . .
H11 H 0.8437 0.2846 -0.4137 0.143 Uiso 1 1 calc R U . . .
C12 C 1.0122(6) 0.2419(4) -0.4151(3) 0.1195(17) Uani 1 1 d . . . . .
H12 H 1.0163 0.2333 -0.4702 0.143 Uiso 1 1 calc R U . . .
C13 C 1.1090(5) 0.2244(4) -0.3659(4) 0.1196(17) Uani 1 1 d . . . . .
H13 H 1.1791 0.2048 -0.3881 0.144 Uiso 1 1 calc R U . . .
C14 C 1.1037(4) 0.2354(3) -0.2867(3) 0.0932(13) Uani 1 1 d . . . . .
H14 H 1.1695 0.2219 -0.2552 0.112 Uiso 1 1 calc R U . . .
C15 C 0.6274(4) 0.5692(2) 0.1671(2) 0.0708(10) Uani 1 1 d . . . . .
C16 C 0.6602(5) 0.5711(3) 0.2468(3) 0.0938(13) Uani 1 1 d . . . . .
C17 C 0.6132(5) 0.6253(3) 0.3104(3) 0.1003(14) Uani 1 1 d . . . . .
C18 C 0.5299(4) 0.6858(3) 0.3009(3) 0.0859(12) Uani 1 1 d . . . . .
C19 C 0.4946(4) 0.6832(3) 0.2203(3) 0.0805(11) Uani 1 1 d . . . . .
C20 C 0.5408(3) 0.6258(2) 0.1558(2) 0.0692(10) Uani 1 1 d . . . . .
C21 C 0.4823(6) 0.7454(5) 0.3743(4) 0.1174(17) Uani 1 1 d . . . . .
C22 C 0.2372(3) 1.0110(2) -0.0300(2) 0.0564(8) Uani 1 1 d . . . . .
C23 C 0.3256(3) 0.9809(2) 0.02443(18) 0.0516(8) Uani 1 1 d . . . . .
C24 C 0.4058(3) 1.0510(2) 0.0889(2) 0.0648(9) Uani 1 1 d . . . . .
H24 H 0.4013 1.1138 0.0952 0.078 Uiso 1 1 calc R U . . .
C25 C 0.4908(3) 1.0321(2) 0.1433(2) 0.0642(9) Uani 1 1 d . . . . .
H25 H 0.5410 1.0811 0.1866 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5013(3) 0.9378(2) 0.13290(19) 0.0565(8) Uani 1 1 d . . . . .
C27 C 0.4253(3) 0.8667(2) 0.06835(19) 0.0575(8) Uani 1 1 d . . . . .
H27 H 0.4331 0.8043 0.0613 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3365(3) 0.8860(2) 0.01294(19) 0.0552(8) Uani 1 1 d . . . . .
C29 C 0.5969(3) 0.9109(2) 0.1875(2) 0.0588(8) Uani 1 1 d . . . . .
C30 C 0.6241(3) 0.9645(2) 0.2775(2) 0.0672(9) Uani 1 1 d . . . . .
C31 C 0.7402(4) 0.9662(3) 0.3214(3) 0.0833(11) Uani 1 1 d . . . . .
H31 H 0.8007 0.9364 0.2941 0.100 Uiso 1 1 calc R U . . .
C32 C 0.7657(5) 1.0122(4) 0.4056(3) 0.1104(16) Uani 1 1 d . . . . .
H32 H 0.8432 1.0122 0.4346 0.132 Uiso 1 1 calc R U . . .
C33 C 0.6785(5) 1.0579(4) 0.4473(3) 0.1116(16) Uani 1 1 d . . . . .
H33 H 0.6974 1.0901 0.5037 0.134 Uiso 1 1 calc R U . . .
C34 C 0.5640(5) 1.0552(4) 0.4043(3) 0.1159(17) Uani 1 1 d . . . . .
H34 H 0.5036 1.0841 0.4324 0.139 Uiso 1 1 calc R U . . .
C35 C 0.5357(4) 1.0105(3) 0.3200(2) 0.0899(13) Uani 1 1 d . . . . .
H35 H 0.4579 1.0110 0.2916 0.108 Uiso 1 1 calc R U . . .
C36 C 0.0768(3) 0.9505(2) -0.1551(2) 0.0593(8) Uani 1 1 d . . . . .
C37 C -0.0116(3) 1.0096(2) -0.1431(2) 0.0613(9) Uani 1 1 d . . . . .
C38 C -0.0918(3) 1.0151(3) -0.2083(2) 0.0693(10) Uani 1 1 d . . . . .
C39 C -0.0887(3) 0.9614(3) -0.2893(2) 0.0796(11) Uani 1 1 d . . . . .
C40 C -0.0018(4) 0.8988(3) -0.3003(2) 0.0870(12) Uani 1 1 d . . . . .
C41 C 0.0782(4) 0.8950(3) -0.2359(2) 0.0766(10) Uani 1 1 d . . . . .
C42 C -0.1712(6) 0.9673(5) -0.3618(3) 0.1174(18) Uani 1 1 d . . . . .
F1 F 0.7489(3) 0.5189(2) 0.26146(17) 0.1410(11) Uani 1 1 d . . . . .
F2 F 0.6519(3) 0.6231(2) 0.38714(17) 0.1537(12) Uani 1 1 d . . . . .
F3 F 0.4106(2) 0.73586(18) 0.20453(16) 0.1087(8) Uani 1 1 d . . . . .
F4 F 0.4976(2) 0.62537(16) 0.08040(13) 0.0932(7) Uani 1 1 d . . . . .
F5 F 0.5721(4) 0.7954(3) 0.4316(2) 0.209(2) Uani 1 1 d . . . . .
F6 F 0.4074(4) 0.6971(3) 0.4037(2) 0.1879(18) Uani 1 1 d . . . . .
F7 F 0.4107(4) 0.8047(3) 0.3569(2) 0.1587(13) Uani 1 1 d . . . . .
F8 F -0.02615(19) 1.05960(15) -0.06677(12) 0.0812(6) Uani 1 1 d . . . . .
F9 F -0.1764(2) 1.07345(17) -0.19105(14) 0.1002(7) Uani 1 1 d . . . . .
F10 F 0.0052(3) 0.8429(2) -0.37565(14) 0.1319(10) Uani 1 1 d . . . . .
F11 F 0.1623(2) 0.83558(17) -0.24979(13) 0.1108(8) Uani 1 1 d . . . . .
F12 F -0.2333(3) 1.0373(3) -0.34522(19) 0.1531(13) Uani 1 1 d . . . . .
F13 F -0.1076(4) 0.9771(4) -0.4175(2) 0.218(2) Uani 1 1 d . . . . .
F14 F -0.2544(5) 0.8964(3) -0.3950(3) 0.236(3) Uani 1 1 d . . . . .
H1 H 0.691(4) 0.452(3) 0.106(3) 0.123(16) Uiso 1 1 d . . . . .
H2A H 0.183(4) 0.889(3) -0.092(3) 0.118(17) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O4 Na1 O1 167.14(11) 2_675 .
O4 Na1 O7' 82.0(3) 2_675 .
O1 Na1 O7' 85.7(3) . .
O4 Na1 O6 85.34(9) 2_675 .
O1 Na1 O6 106.17(10) . .
O7' Na1 O6 134.2(4) . .
O4 Na1 O3 106.03(11) 2_675 2_765
O1 Na1 O3 79.40(10) . 2_765
O7' Na1 O3 132.0(4) . 2_765
O6 Na1 O3 93.79(10) . 2_765
O4 Na1 O7 91.88(19) 2_675 .
O1 Na1 O7 80.07(19) . .
O6 Na1 O7 103.1(2) . .
O3 Na1 O7 156.3(2) 2_765 .
O4 Na1 H7C 74.8 2_675 .
O1 Na1 H7C 92.4 . .
O7' Na1 H7C 20.6 . .
O6 Na1 H7C 148.7 . .
O3 Na1 H7C 114.6 2_765 .
C1 O1 Na1 174.3(3) . .
C7 O2 H2 109.5 . .
C8 O3 Na1 142.6(2) . 2_765
C22 O4 Na1 160.3(2) . 2_675
C28 O5 H5 109.5 . .
C29 O6 Na1 145.7(2) . .
Na1 O7 H7A 149.4 . .
Na1 O7 H7B 141.3 . .
H7A O7 H7B 68.7 . .
Na1 O7' H7C 96.4 . .
Na1 O7' H7D 139.6 . .
H7C O7' H7D 123.7 . .
C1 N1 C15 126.2(3) . .
C1 N1 H1 114(3) . .
C15 N1 H1 118(3) . .
C22 N2 C36 126.7(3) . .
C22 N2 H2A 108(3) . .
C36 N2 H2A 124(3) . .
O1 C1 N1 121.0(3) . .
O1 C1 C2 122.7(4) . .
N1 C1 C2 116.3(3) . .
C3 C2 C7 118.4(3) . .
C3 C2 C1 117.4(3) . .
C7 C2 C1 124.1(3) . .
C4 C3 C2 122.2(3) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C3 C4 C5 118.9(4) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C6 C5 C4 119.8(3) . .
C6 C5 C8 118.4(3) . .
C4 C5 C8 121.6(4) . .
C5 C6 C7 121.8(3) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
O2 C7 C2 119.8(3) . .
O2 C7 C6 121.4(3) . .
C2 C7 C6 118.8(3) . .
O3 C8 C5 120.5(4) . .
O3 C8 C9 119.6(3) . .
C5 C8 C9 119.9(3) . .
C14 C9 C10 118.9(4) . .
C14 C9 C8 119.1(4) . .
C10 C9 C8 121.9(3) . .
C9 C10 C11 119.9(4) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 119.7(5) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C13 119.1(5) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C14 C13 C12 121.2(5) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C9 121.3(5) . .
C13 C14 H14 119.4 . .
C9 C14 H14 119.4 . .
C16 C15 C20 115.8(3) . .
C16 C15 N1 119.9(3) . .
C20 C15 N1 124.3(3) . .
C17 C16 F1 119.3(4) . .
C17 C16 C15 122.7(4) . .
F1 C16 C15 117.9(4) . .
C16 C17 F2 118.5(4) . .
C16 C17 C18 122.4(4) . .
F2 C17 C18 119.1(4) . .
C17 C18 C19 115.3(4) . .
C17 C18 C21 119.9(5) . .
C19 C18 C21 124.8(4) . .
F3 C19 C20 118.7(4) . .
F3 C19 C18 119.7(4) . .
C20 C19 C18 121.6(4) . .
F4 C20 C19 117.2(3) . .
F4 C20 C15 120.7(3) . .
C19 C20 C15 122.2(4) . .
F5 C21 F6 109.0(6) . .
F5 C21 F7 107.1(6) . .
F6 C21 F7 102.1(5) . .
F5 C21 C18 111.9(5) . .
F6 C21 C18 113.0(5) . .
F7 C21 C18 113.2(5) . .
O4 C22 N2 121.4(3) . .
O4 C22 C23 122.7(3) . .
N2 C22 C23 115.8(3) . .
C24 C23 C28 118.2(3) . .
C24 C23 C22 117.8(3) . .
C28 C23 C22 123.9(3) . .
C25 C24 C23 123.2(3) . .
C25 C24 H24 118.4 . .
C23 C24 H24 118.4 . .
C24 C25 C26 119.0(3) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C27 C26 C25 119.2(3) . .
C27 C26 C29 118.3(3) . .
C25 C26 C29 122.4(3) . .
C26 C27 C28 121.9(3) . .
C26 C27 H27 119.0 . .
C28 C27 H27 119.0 . .
O5 C28 C27 120.8(3) . .
O5 C28 C23 120.7(3) . .
C27 C28 C23 118.4(3) . .
O6 C29 C30 120.1(3) . .
O6 C29 C26 120.2(3) . .
C30 C29 C26 119.7(3) . .
C31 C30 C35 118.8(3) . .
C31 C30 C29 118.8(3) . .
C35 C30 C29 122.4(3) . .
C32 C31 C30 119.8(4) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C33 C32 C31 121.3(4) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C34 C33 C32 118.8(4) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C33 C34 C35 121.4(4) . .
C33 C34 H34 119.3 . .
C35 C34 H34 119.3 . .
C34 C35 C30 119.9(4) . .
C34 C35 H35 120.1 . .
C30 C35 H35 120.1 . .
C37 C36 C41 116.6(3) . .
C37 C36 N2 124.5(3) . .
C41 C36 N2 118.8(3) . .
F8 C37 C38 118.1(3) . .
F8 C37 C36 120.4(3) . .
C38 C37 C36 121.5(3) . .
F9 C38 C37 117.6(3) . .
F9 C38 C39 120.3(3) . .
C37 C38 C39 122.1(3) . .
C38 C39 C40 115.8(3) . .
C38 C39 C42 123.8(4) . .
C40 C39 C42 120.4(4) . .
F10 C40 C41 118.5(4) . .
F10 C40 C39 119.8(4) . .
C41 C40 C39 121.7(4) . .
F11 C41 C40 119.5(3) . .
F11 C41 C36 118.2(3) . .
C40 C41 C36 122.3(3) . .
F14 C42 F13 107.4(6) . .
F14 C42 F12 103.9(5) . .
F13 C42 F12 105.6(6) . .
F14 C42 C39 113.1(6) . .
F13 C42 C39 111.6(5) . .
F12 C42 C39 114.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O4 2.258(2) 2_675
Na1 O1 2.273(3) .
Na1 O7' 2.342(12) .
Na1 O6 2.383(3) .
Na1 O3 2.389(3) 2_765
Na1 O7 2.544(8) .
Na1 H7C 2.6139 .
O1 C1 1.226(4) .
O2 C7 1.342(4) .
O2 H2 0.8200 .
O3 C8 1.218(4) .
O3 Na1 2.389(3) 2_765
O4 C22 1.237(4) .
O4 Na1 2.258(2) 2_675
O5 C28 1.328(4) .
O5 H5 0.8200 .
O6 C29 1.207(3) .
O7 H7A 0.8854 .
O7 H7B 1.0979 .
O7' H7C 0.9268 .
O7' H7D 0.8725 .
N1 C1 1.349(5) .
N1 C15 1.399(4) .
N1 H1 0.91(5) .
N2 C22 1.350(4) .
N2 C36 1.405(4) .
N2 H2A 0.84(5) .
C1 C2 1.480(5) .
C2 C3 1.403(5) .
C2 C7 1.403(4) .
C3 C4 1.378(5) .
C3 H3 0.9300 .
C4 C5 1.401(5) .
C4 H4 0.9300 .
C5 C6 1.368(5) .
C5 C8 1.498(5) .
C6 C7 1.406(5) .
C6 H6 0.9300 .
C8 C9 1.501(5) .
C9 C14 1.370(5) .
C9 C10 1.388(5) .
C10 C11 1.391(6) .
C10 H10 0.9300 .
C11 C12 1.377(6) .
C11 H11 0.9300 .
C12 C13 1.381(7) .
C12 H12 0.9300 .
C13 C14 1.340(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.379(5) .
C15 C20 1.383(5) .
C16 C17 1.344(6) .
C16 F1 1.369(5) .
C17 F2 1.362(5) .
C17 C18 1.394(6) .
C18 C19 1.395(6) .
C18 C21 1.496(6) .
C19 F3 1.341(4) .
C19 C20 1.369(5) .
C20 F4 1.337(4) .
C21 F5 1.277(6) .
C21 F6 1.283(6) .
C21 F7 1.337(6) .
C22 C23 1.481(4) .
C23 C24 1.390(4) .
C23 C28 1.409(4) .
C24 C25 1.362(4) .
C24 H24 0.9300 .
C25 C26 1.402(4) .
C25 H25 0.9300 .
C26 C27 1.378(4) .
C26 C29 1.504(4) .
C27 C28 1.404(4) .
C27 H27 0.9300 .
C29 C30 1.489(5) .
C30 C31 1.388(5) .
C30 C35 1.395(5) .
C31 C32 1.382(6) .
C31 H31 0.9300 .
C32 C33 1.378(6) .
C32 H32 0.9300 .
C33 C34 1.363(6) .
C33 H33 0.9300 .
C34 C35 1.382(5) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.378(4) .
C36 C41 1.389(5) .
C37 F8 1.339(4) .
C37 C38 1.377(5) .
C38 F9 1.343(4) .
C38 C39 1.389(5) .
C39 C40 1.402(5) .
C39 C42 1.492(6) .
C40 F10 1.330(4) .
C40 C41 1.355(5) .
C41 F11 1.346(4) .
C42 F14 1.247(7) .
C42 F13 1.287(6) .
C42 F12 1.297(6) .
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
N2 H2A O5 0.84(5) 1.78(5) 2.563(4) 154(4) .
N1 H1 O2 0.91(5) 1.76(5) 2.554(3) 144(4) .
O2 H2 O5 0.82 1.85 2.448(3) 128.9 2_665
N2 H2A O5 0.84(5) 1.78(5) 2.563(4) 154(4) .
N1 H1 O2 0.91(5) 1.76(5) 2.554(3) 144(4) .
O2 H2 O5 0.82 1.85 2.448(3) 128.9 2_665
O2 H2 O5 0.82 1.85 2.448(3) 128.9 2_665
N1 H1 O2 0.91(5) 1.76(5) 2.554(3) 144(4) .
N2 H2A O5 0.84(5) 1.78(5) 2.563(4) 154(4) .
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
C15 N1 C1 O1 -4.6(6) .
C15 N1 C1 C2 172.3(3) .
O1 C1 C2 C3 -0.7(5) .
N1 C1 C2 C3 -177.6(3) .
O1 C1 C2 C7 176.2(3) .
N1 C1 C2 C7 -0.7(5) .
C7 C2 C3 C4 1.5(5) .
C1 C2 C3 C4 178.6(3) .
C2 C3 C4 C5 -2.5(5) .
C3 C4 C5 C6 0.6(5) .
C3 C4 C5 C8 -174.4(3) .
C4 C5 C6 C7 2.3(5) .
C8 C5 C6 C7 177.5(3) .
C3 C2 C7 O2 178.8(3) .
C1 C2 C7 O2 2.0(5) .
C3 C2 C7 C6 1.3(5) .
C1 C2 C7 C6 -175.5(3) .
C5 C6 C7 O2 179.3(3) .
C5 C6 C7 C2 -3.2(5) .
Na1 O3 C8 C5 -79.8(5) 2_765
Na1 O3 C8 C9 99.9(4) 2_765
C6 C5 C8 O3 -33.5(5) .
C4 C5 C8 O3 141.6(4) .
C6 C5 C8 C9 146.8(3) .
C4 C5 C8 C9 -38.1(5) .
O3 C8 C9 C14 -23.6(5) .
C5 C8 C9 C14 156.1(3) .
O3 C8 C9 C10 152.8(4) .
C5 C8 C9 C10 -27.5(5) .
C14 C9 C10 C11 -0.4(6) .
C8 C9 C10 C11 -176.8(4) .
C9 C10 C11 C12 0.1(8) .
C10 C11 C12 C13 -0.3(8) .
C11 C12 C13 C14 0.9(9) .
C12 C13 C14 C9 -1.3(8) .
C10 C9 C14 C13 1.0(7) .
C8 C9 C14 C13 177.5(4) .
C1 N1 C15 C16 -131.0(4) .
C1 N1 C15 C20 51.4(6) .
C20 C15 C16 C17 -1.0(7) .
N1 C15 C16 C17 -178.8(4) .
C20 C15 C16 F1 -177.7(4) .
N1 C15 C16 F1 4.5(6) .
F1 C16 C17 F2 -2.8(7) .
C15 C16 C17 F2 -179.5(4) .
F1 C16 C17 C18 175.0(4) .
C15 C16 C17 C18 -1.7(8) .
C16 C17 C18 C19 2.6(7) .
F2 C17 C18 C19 -179.6(4) .
C16 C17 C18 C21 -179.1(5) .
F2 C17 C18 C21 -1.3(7) .
C17 C18 C19 F3 177.2(4) .
C21 C18 C19 F3 -1.1(7) .
C17 C18 C19 C20 -0.8(6) .
C21 C18 C19 C20 -179.1(5) .
F3 C19 C20 F4 -0.6(5) .
C18 C19 C20 F4 177.4(4) .
F3 C19 C20 C15 -179.9(3) .
C18 C19 C20 C15 -1.8(6) .
C16 C15 C20 F4 -176.5(3) .
N1 C15 C20 F4 1.2(6) .
C16 C15 C20 C19 2.7(6) .
N1 C15 C20 C19 -179.6(4) .
C17 C18 C21 F5 54.3(8) .
C19 C18 C21 F5 -127.5(6) .
C17 C18 C21 F6 -69.3(7) .
C19 C18 C21 F6 109.0(6) .
C17 C18 C21 F7 175.4(5) .
C19 C18 C21 F7 -6.4(8) .
Na1 O4 C22 N2 -65.4(8) 2_675
Na1 O4 C22 C23 113.8(6) 2_675
C36 N2 C22 O4 5.1(6) .
C36 N2 C22 C23 -174.1(3) .
O4 C22 C23 C24 1.1(5) .
N2 C22 C23 C24 -179.7(3) .
O4 C22 C23 C28 -176.4(3) .
N2 C22 C23 C28 2.8(5) .
C28 C23 C24 C25 -2.7(5) .
C22 C23 C24 C25 179.7(3) .
C23 C24 C25 C26 2.0(5) .
C24 C25 C26 C27 -0.3(5) .
C24 C25 C26 C29 176.9(3) .
C25 C26 C27 C28 -0.7(5) .
C29 C26 C27 C28 -178.0(3) .
C26 C27 C28 O5 179.1(3) .
C26 C27 C28 C23 -0.1(5) .
C24 C23 C28 O5 -177.5(3) .
C22 C23 C28 O5 0.0(5) .
C24 C23 C28 C27 1.7(5) .
C22 C23 C28 C27 179.1(3) .
Na1 O6 C29 C30 -139.6(3) .
Na1 O6 C29 C26 41.1(6) .
C27 C26 C29 O6 36.1(5) .
C25 C26 C29 O6 -141.1(3) .
C27 C26 C29 C30 -143.2(3) .
C25 C26 C29 C30 39.6(5) .
O6 C29 C30 C31 25.6(5) .
C26 C29 C30 C31 -155.1(3) .
O6 C29 C30 C35 -152.1(4) .
C26 C29 C30 C35 27.2(5) .
C35 C30 C31 C32 0.5(6) .
C29 C30 C31 C32 -177.3(4) .
C30 C31 C32 C33 -0.9(7) .
C31 C32 C33 C34 1.7(8) .
C32 C33 C34 C35 -2.2(9) .
C33 C34 C35 C30 1.9(8) .
C31 C30 C35 C34 -1.0(6) .
C29 C30 C35 C34 176.7(4) .
C22 N2 C36 C37 -51.7(5) .
C22 N2 C36 C41 130.9(4) .
C41 C36 C37 F8 174.5(3) .
N2 C36 C37 F8 -3.0(5) .
C41 C36 C37 C38 -1.9(5) .
N2 C36 C37 C38 -179.3(3) .
F8 C37 C38 F9 2.6(5) .
C36 C37 C38 F9 179.0(3) .
F8 C37 C38 C39 -176.0(3) .
C36 C37 C38 C39 0.4(6) .
F9 C38 C39 C40 -176.4(3) .
C37 C38 C39 C40 2.2(6) .
F9 C38 C39 C42 3.3(6) .
C37 C38 C39 C42 -178.2(5) .
C38 C39 C40 F10 178.3(4) .
C42 C39 C40 F10 -1.4(7) .
C38 C39 C40 C41 -3.3(6) .
C42 C39 C40 C41 177.0(5) .
F10 C40 C41 F11 0.2(6) .
C39 C40 C41 F11 -178.2(4) .
F10 C40 C41 C36 -179.6(4) .
C39 C40 C41 C36 2.0(7) .
C37 C36 C41 F11 -179.1(3) .
N2 C36 C41 F11 -1.5(5) .
C37 C36 C41 C40 0.7(6) .
N2 C36 C41 C40 178.3(4) .
C38 C39 C42 F14 -108.4(6) .
C40 C39 C42 F14 71.3(7) .
C38 C39 C42 F13 130.4(6) .
C40 C39 C42 F13 -49.9(8) .
C38 C39 C42 F12 10.5(8) .
C40 C39 C42 F12 -169.9(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.113 0.500 0.500 831 208 ' '
