#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/04/4320439.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_4320439
loop_
_publ_author_name
'Kin-ya Akiba'
'Ryo Nadano'
'Wataru Satoh'
'Yohsuke Yamamoto'
'Shigeru Nagase'
'Zhongping Ou'
'Xiaoyu Tan'
'Karl M. Kadish'
_publ_section_title
;
 Synthesis, Structure, Electrochemistry, and Spectroelectrochemistry of
 Hypervalent Phosphorus(V) Octaethylporphyrins and Theoretical Analysis of
 the Nature of the PO Bond in P(OEP)(CH2CH3)(O)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5553
_journal_page_last               5567
_journal_paper_doi               10.1021/ic010595e
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C36 H45 Cl F N4 O5 P'
_chemical_formula_weight         699.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.06(2)
_cell_angle_beta                 105.60(2)
_cell_angle_gamma                95.09(2)
_cell_formula_units_Z            2
_cell_length_a                   11.626(2)
_cell_length_b                   12.863(3)
_cell_length_c                   13.373(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    298
_cell_measurement_theta_max      61
_cell_measurement_theta_min      56
_cell_volume                     1772.8(8)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0022
_diffrn_measured_fraction_theta_max 1.0022
_diffrn_measurement_device       'Mac Science MXC3'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.006
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6311
_diffrn_reflns_theta_full        64.18
_diffrn_reflns_theta_max         64.18
_exptl_absorpt_coefficient_mu    17.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4495
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.0210
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00601|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                4495
_reflns_number_total             5921
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            ic010595e_04.cif
_cod_data_source_block           OEPPFOH+ClO4-(2d-ClO4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1772.7(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C36 H45 Cl F N4 O5 P '
_cod_database_code               4320439
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl(1) Cl 0.5074(1) 0.2111(1) 0.3238(1) 0.0904(4) Uani 1.00 d . . .
P(1) P 0.87980(7) 0.16936(7) 0.27303(6) 0.0394(2) Uani 1.00 d . . .
F(1) F 0.9871(2) 0.2463(2) 0.2579(2) 0.0457(5) Uani 1.00 d . . .
O(1) O 0.7747(2) 0.0893(2) 0.2870(2) 0.0447(6) Uani 1.00 d . . .
O(2) O 0.6007(5) 0.1848(8) 0.3955(7) 0.202(3) Uani 1.00 d . . .
O(3) O 0.5380(6) 0.1779(5) 0.2273(6) 0.168(2) Uani 1.00 d . . .
O(4) O 0.3943(4) 0.1441(6) 0.3020(5) 0.159(2) Uani 1.00 d . . .
O(5) O 0.5023(8) 0.3186(6) 0.3663(8) 0.240(4) Uani 1.00 d . . .
N(1) N 0.7708(2) 0.1993(2) 0.1636(2) 0.0410(7) Uani 1.00 d . . .
N(2) N 0.9015(2) 0.0466(2) 0.1654(2) 0.0428(7) Uani 1.00 d . . .
N(3) N 0.9970(3) 0.1459(2) 0.3814(2) 0.0442(7) Uani 1.00 d . . .
N(4) N 0.8653(3) 0.2972(2) 0.3811(2) 0.0446(7) Uani 1.00 d . . .
C(1) C 0.7449(3) 0.3029(3) 0.1673(3) 0.0446(9) Uani 1.00 d . . .
C(2) C 0.6510(3) 0.2876(3) 0.0649(3) 0.0498(10) Uani 1.00 d . . .
C(3) C 0.6161(3) 0.1749(3) 0.0032(3) 0.0483(9) Uani 1.00 d . . .
C(4) C 0.6938(3) 0.1193(3) 0.0617(3) 0.0433(8) Uani 1.00 d . . .
C(5) C 0.7082(3) 0.0102(3) 0.0179(3) 0.0463(9) Uani 1.00 d . . .
C(6) C 0.8145(3) -0.0221(3) 0.0632(3) 0.0432(8) Uani 1.00 d . . .
C(7) C 0.8629(4) -0.1149(3) 0.0071(3) 0.0495(10) Uani 1.00 d . . .
C(8) C 0.9820(4) -0.0982(3) 0.0700(3) 0.052(1) Uani 1.00 d . . .
C(9) C 1.0051(3) 0.0010(3) 0.1696(3) 0.0483(10) Uani 1.00 d . . .
C(10) C 1.1058(3) 0.0348(4) 0.2657(3) 0.056(1) Uani 1.00 d . . .
C(11) C 1.0956(3) 0.0958(3) 0.3685(3) 0.054(1) Uani 1.00 d . . .
C(12) C 1.1671(4) 0.0958(4) 0.4756(3) 0.070(1) Uani 1.00 d . . .
C(13) C 1.1051(4) 0.1374(3) 0.5490(3) 0.061(1) Uani 1.00 d . . .
C(14) C 1.0032(3) 0.1745(3) 0.4924(3) 0.0498(10) Uani 1.00 d . . .
C(15) C 0.9381(4) 0.2480(3) 0.5426(3) 0.054(1) Uani 1.00 d . . .
C(16) C 0.8807(3) 0.3143(3) 0.4921(3) 0.0522(10) Uani 1.00 d . . .
C(17) C 0.8521(4) 0.4211(3) 0.5468(3) 0.059(1) Uani 1.00 d . . .
C(18) C 0.8270(4) 0.4718(3) 0.4726(3) 0.0539(10) Uani 1.00 d . . .
C(19) C 0.8312(3) 0.3928(3) 0.3675(3) 0.0475(9) Uani 1.00 d . . .
C(20) C 0.7827(3) 0.3983(3) 0.2639(3) 0.0489(9) Uani 1.00 d . . .
C(21) C 0.5991(4) 0.3828(4) 0.0393(4) 0.064(1) Uani 1.00 d . . .
C(22) C 0.6783(6) 0.4475(5) 0.0023(5) 0.093(2) Uani 1.00 d . . .
C(23) C 0.5175(4) 0.1162(4) -0.1088(4) 0.065(1) Uani 1.00 d . . .
C(24) C 0.5565(6) 0.1252(6) -0.2062(4) 0.105(2) Uani 1.00 d . . .
C(25) C 0.7942(4) -0.2086(3) -0.1031(3) 0.060(1) Uani 1.00 d . . .
C(26) C 0.7053(6) -0.2939(4) -0.0929(5) 0.099(2) Uani 1.00 d . . .
C(27) C 1.0718(4) -0.1721(4) 0.0488(4) 0.068(1) Uani 1.00 d . . .
C(28) C 1.0638(7) -0.2655(5) 0.0934(6) 0.111(3) Uani 1.00 d . . .
C(29) C 1.303(1) 0.0691(8) 0.4968(6) 0.162(4) Uani 1.00 d . . .
C(30) C 1.2814(9) -0.030(2) 0.469(1) 0.230(7) Uani 1.00 d . . .
C(31) C 1.1373(5) 0.1495(4) 0.6698(4) 0.077(1) Uani 1.00 d . . .
C(32) C 1.2205(6) 0.2622(5) 0.7499(4) 0.099(2) Uani 1.00 d . . .
C(33) C 0.8531(6) 0.4654(5) 0.6674(4) 0.086(2) Uani 1.00 d . . .
C(34) C 0.7454(9) 0.4132(8) 0.6831(6) 0.140(3) Uani 1.00 d . . .
C(35) C 0.7912(4) 0.5843(3) 0.4864(4) 0.070(1) Uani 1.00 d . . .
C(36) C 0.6561(6) 0.5785(5) 0.4519(7) 0.109(2) Uani 1.00 d . . .
H(1) H 0.6410 -0.0464 -0.0453 0.0471 Uiso 1.00 calc . . .
H(2) H 1.1822 0.0087 0.2609 0.0639 Uiso 1.00 calc . . .
H(3) H 0.9310 0.2532 0.6174 0.0576 Uiso 1.00 calc . . .
H(4) H 0.7718 0.4737 0.2585 0.0501 Uiso 1.00 calc . . .
H(5) H 0.5188 0.3579 -0.0161 0.0755 Uiso 1.00 calc . . .
H(6) H 0.5875 0.4373 0.1077 0.0755 Uiso 1.00 calc . . .
H(7) H 0.4915 0.0341 -0.1252 0.0748 Uiso 1.00 calc . . .
H(8) H 0.4412 0.1442 -0.1106 0.0748 Uiso 1.00 calc . . .
H(9) H 0.7447 -0.1819 -0.1561 0.0672 Uiso 1.00 calc . . .
H(10) H 0.8480 -0.2486 -0.1377 0.0672 Uiso 1.00 calc . . .
H(11) H 1.0622 -0.2060 -0.0315 0.0771 Uiso 1.00 calc . . .
H(12) H 1.1532 -0.1312 0.0862 0.0771 Uiso 1.00 calc . . .
H(13) H 1.3612 0.1010 0.4579 0.1662 Uiso 1.00 calc . . .
H(14) H 1.3694 0.1120 0.5789 0.1662 Uiso 1.00 calc . . .
H(15) H 1.0677 0.1475 0.6975 0.0897 Uiso 1.00 calc . . .
H(16) H 1.1801 0.0932 0.6869 0.0897 Uiso 1.00 calc . . .
H(17) H 0.9254 0.4528 0.7206 0.1035 Uiso 1.00 calc . . .
H(18) H 0.8683 0.5522 0.7027 0.1035 Uiso 1.00 calc . . .
H(19) H 0.8243 0.6371 0.5687 0.0839 Uiso 1.00 calc . . .
H(20) H 0.8241 0.6242 0.4489 0.0839 Uiso 1.00 calc . . .
H(21) H 0.7584 0.4790 0.0575 0.0898 Uiso 1.00 calc . . .
H(22) H 0.6889 0.4003 -0.0664 0.0898 Uiso 1.00 calc . . .
H(23) H 0.6470 0.5111 -0.0113 0.0898 Uiso 1.00 calc . . .
H(24) H 0.6258 0.0921 -0.2084 0.1037 Uiso 1.00 calc . . .
H(25) H 0.4928 0.0861 -0.2771 0.1037 Uiso 1.00 calc . . .
H(26) H 0.5750 0.2019 -0.1941 0.1037 Uiso 1.00 calc . . .
H(27) H 0.6466 -0.2648 -0.0635 0.0897 Uiso 1.00 calc . . .
H(28) H 0.6629 -0.3576 -0.1664 0.0897 Uiso 1.00 calc . . .
H(29) H 0.7494 -0.3322 -0.0464 0.0897 Uiso 1.00 calc . . .
H(30) H 1.2367 -0.0560 0.5066 0.1850 Uiso 1.00 calc . . .
H(31) H 1.2354 -0.0677 0.3869 0.1850 Uiso 1.00 calc . . .
H(32) H 1.3531 -0.0729 0.4722 0.1850 Uiso 1.00 calc . . .
H(33) H 1.2454 0.2764 0.8285 0.1049 Uiso 1.00 calc . . .
H(34) H 1.2972 0.2716 0.7318 0.1049 Uiso 1.00 calc . . .
H(35) H 1.1848 0.3261 0.7415 0.1049 Uiso 1.00 calc . . .
H(36) H 0.7360 0.4452 0.7543 0.1504 Uiso 1.00 calc . . .
H(37) H 0.6721 0.4377 0.6335 0.1504 Uiso 1.00 calc . . .
H(38) H 0.7292 0.3385 0.6516 0.1504 Uiso 1.00 calc . . .
H(39) H 0.6281 0.6467 0.4634 0.1125 Uiso 1.00 calc . . .
H(40) H 0.6174 0.5278 0.3745 0.1125 Uiso 1.00 calc . . .
H(41) H 0.6177 0.5413 0.4944 0.1125 Uiso 1.00 calc . . .
H(42) H 0.9760 -0.3180 0.0483 0.1107 Uiso 1.00 calc . . .
H(43) H 1.1141 -0.3193 0.0742 0.1107 Uiso 1.00 calc . . .
H(44) H 1.0668 -0.2431 0.1661 0.1107 Uiso 1.00 calc . . .
H(45) H 0.7092 0.1204 0.2962 0.0877 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.031 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.073 0.053
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.364 0.702
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.295 0.434
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(2) Cl(1) O(3) 101.5(5) . . . yes
O(2) Cl(1) O(4) 110.9(4) . . . yes
O(2) Cl(1) O(5) 111.1(6) . . . yes
O(3) Cl(1) O(4) 108.1(4) . . . yes
O(3) Cl(1) O(5) 115.3(6) . . . yes
O(4) Cl(1) O(5) 109.6(5) . . . yes
F(1) P(1) O(1) 178.2(1) . . . yes
F(1) P(1) N(1) 87.9(1) . . . yes
F(1) P(1) N(2) 88.6(1) . . . yes
F(1) P(1) N(3) 88.1(1) . . . yes
F(1) P(1) N(4) 88.3(1) . . . yes
O(1) P(1) N(1) 93.0(1) . . . yes
O(1) P(1) N(2) 89.8(1) . . . yes
O(1) P(1) N(3) 91.0(1) . . . yes
O(1) P(1) N(4) 93.2(1) . . . yes
N(1) P(1) N(2) 90.0(1) . . . yes
N(1) P(1) N(3) 176.0(1) . . . yes
N(1) P(1) N(4) 90.3(1) . . . yes
N(2) P(1) N(3) 90.0(1) . . . yes
N(2) P(1) N(4) 176.9(1) . . . yes
N(3) P(1) N(4) 89.5(1) . . . yes
P(1) N(1) C(1) 127.5(2) . . . yes
P(1) N(1) C(4) 125.8(2) . . . yes
C(1) N(1) C(4) 106.6(3) . . . yes
P(1) N(2) C(6) 126.4(2) . . . yes
P(1) N(2) C(9) 127.4(2) . . . yes
C(6) N(2) C(9) 106.1(3) . . . yes
P(1) N(3) C(11) 127.2(2) . . . yes
P(1) N(3) C(14) 126.2(2) . . . yes
C(11) N(3) C(14) 106.6(3) . . . yes
P(1) N(4) C(16) 126.3(2) . . . yes
P(1) N(4) C(19) 127.5(2) . . . yes
C(16) N(4) C(19) 106.0(3) . . . yes
N(1) C(1) C(2) 109.3(3) . . . yes
N(1) C(1) C(20) 123.2(3) . . . yes
C(2) C(1) C(20) 125.8(3) . . . yes
C(1) C(2) C(3) 107.3(3) . . . yes
C(1) C(2) C(21) 124.2(3) . . . yes
C(3) C(2) C(21) 128.4(3) . . . yes
C(2) C(3) C(4) 107.5(3) . . . yes
C(2) C(3) C(23) 127.5(3) . . . yes
C(4) C(3) C(23) 125.0(3) . . . yes
N(1) C(4) C(3) 109.1(3) . . . yes
N(1) C(4) C(5) 123.6(3) . . . yes
C(3) C(4) C(5) 126.2(3) . . . yes
C(4) C(5) C(6) 120.7(3) . . . yes
N(2) C(6) C(5) 122.7(3) . . . yes
N(2) C(6) C(7) 109.5(3) . . . yes
C(5) C(6) C(7) 126.8(3) . . . yes
C(6) C(7) C(8) 107.3(3) . . . yes
C(6) C(7) C(25) 124.8(3) . . . yes
C(8) C(7) C(25) 127.9(3) . . . yes
C(7) C(8) C(9) 107.3(3) . . . yes
C(7) C(8) C(27) 128.3(4) . . . yes
C(9) C(8) C(27) 124.2(4) . . . yes
N(2) C(9) C(8) 109.6(3) . . . yes
N(2) C(9) C(10) 123.5(3) . . . yes
C(8) C(9) C(10) 125.8(3) . . . yes
C(9) C(10) C(11) 119.9(3) . . . yes
N(3) C(11) C(10) 123.2(3) . . . yes
N(3) C(11) C(12) 109.4(3) . . . yes
C(10) C(11) C(12) 125.9(4) . . . yes
C(11) C(12) C(13) 106.6(4) . . . yes
C(11) C(12) C(29) 121.9(5) . . . yes
C(13) C(12) C(29) 130.8(4) . . . yes
C(12) C(13) C(14) 107.7(3) . . . yes
C(12) C(13) C(31) 127.8(4) . . . yes
C(14) C(13) C(31) 124.5(4) . . . yes
N(3) C(14) C(13) 109.3(3) . . . yes
N(3) C(14) C(15) 123.0(3) . . . yes
C(13) C(14) C(15) 126.2(3) . . . yes
C(14) C(15) C(16) 121.3(3) . . . yes
N(4) C(16) C(15) 122.5(3) . . . yes
N(4) C(16) C(17) 109.3(3) . . . yes
C(15) C(16) C(17) 126.9(3) . . . yes
C(16) C(17) C(18) 108.0(3) . . . yes
C(16) C(17) C(33) 124.0(4) . . . yes
C(18) C(17) C(33) 128.0(4) . . . yes
C(17) C(18) C(19) 106.7(3) . . . yes
C(17) C(18) C(35) 129.8(4) . . . yes
C(19) C(18) C(35) 123.4(4) . . . yes
N(4) C(19) C(18) 109.8(3) . . . yes
N(4) C(19) C(20) 123.2(3) . . . yes
C(18) C(19) C(20) 125.5(3) . . . yes
C(1) C(20) C(19) 121.2(3) . . . yes
C(2) C(21) C(22) 113.4(4) . . . yes
C(3) C(23) C(24) 112.8(4) . . . yes
C(7) C(25) C(26) 113.0(4) . . . yes
C(8) C(27) C(28) 112.9(4) . . . yes
C(12) C(29) C(30) 100(1) . . . yes
C(13) C(31) C(32) 112.3(4) . . . yes
C(17) C(33) C(34) 113.3(5) . . . yes
C(18) C(35) C(36) 114.1(4) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl(1) O(2) 1.392(6) . . yes
Cl(1) O(3) 1.368(5) . . yes
Cl(1) O(4) 1.405(5) . . yes
Cl(1) O(5) 1.316(6) . . yes
P(1) F(1) 1.622(2) . . yes
P(1) O(1) 1.618(2) . . yes
P(1) N(1) 1.836(3) . . yes
P(1) N(2) 1.826(3) . . yes
P(1) N(3) 1.833(3) . . yes
P(1) N(4) 1.836(3) . . yes
N(1) C(1) 1.379(4) . . yes
N(1) C(4) 1.391(4) . . yes
N(2) C(6) 1.393(4) . . yes
N(2) C(9) 1.382(4) . . yes
N(3) C(11) 1.386(4) . . yes
N(3) C(14) 1.381(4) . . yes
N(4) C(16) 1.383(4) . . yes
N(4) C(19) 1.379(4) . . yes
C(1) C(2) 1.442(5) . . yes
C(1) C(20) 1.371(5) . . yes
C(2) C(3) 1.358(5) . . yes
C(2) C(21) 1.513(5) . . yes
C(3) C(4) 1.436(4) . . yes
C(3) C(23) 1.507(5) . . yes
C(4) C(5) 1.368(5) . . yes
C(5) C(6) 1.388(5) . . yes
C(6) C(7) 1.428(5) . . yes
C(7) C(8) 1.366(5) . . yes
C(7) C(25) 1.496(5) . . yes
C(8) C(9) 1.433(5) . . yes
C(8) C(27) 1.492(5) . . yes
C(9) C(10) 1.389(5) . . yes
C(10) C(11) 1.372(5) . . yes
C(11) C(12) 1.449(5) . . yes
C(12) C(13) 1.363(6) . . yes
C(12) C(29) 1.62(1) . . yes
C(13) C(14) 1.439(5) . . yes
C(13) C(31) 1.504(6) . . yes
C(14) C(15) 1.372(5) . . yes
C(15) C(16) 1.372(5) . . yes
C(16) C(17) 1.433(5) . . yes
C(17) C(18) 1.349(6) . . yes
C(17) C(33) 1.511(6) . . yes
C(18) C(19) 1.441(5) . . yes
C(18) C(35) 1.505(6) . . yes
C(19) C(20) 1.378(5) . . yes
C(21) C(22) 1.475(7) . . yes
C(23) C(24) 1.526(8) . . yes
C(25) C(26) 1.507(7) . . yes
C(27) C(28) 1.519(8) . . yes
C(29) C(30) 1.18(2) . . yes
C(31) C(32) 1.521(8) . . yes
C(33) C(34) 1.466(10) . . yes
C(35) C(36) 1.500(8) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F(1) C(35) 3.499(5) . 2_766 ?
O(1) O(2) 2.916(9) . . ?
O(1) O(3) 3.084(8) . . ?
O(1) C(31) 3.504(5) . 2_756 ?
O(2) C(16) 3.215(7) . . ?
O(2) C(30) 3.28(1) . 2_756 ?
O(2) N(4) 3.363(8) . . ?
O(2) C(17) 3.591(8) . . ?
O(3) N(1) 3.065(6) . . ?
O(3) C(4) 3.163(6) . . ?
O(3) C(1) 3.202(6) . . ?
O(3) C(3) 3.346(7) . . ?
O(3) C(2) 3.427(7) . . ?
O(3) C(23) 3.486(7) . 2_655 ?
O(4) C(25) 3.357(7) . 2_655 ?
O(4) C(10) 3.359(6) . 1_455 ?
O(4) C(24) 3.42(1) . 2_655 ?
O(4) C(29) 3.44(1) . 1_455 ?
O(5) C(36) 3.30(1) . . ?
O(5) C(36) 3.42(1) . 2_666 ?
C(4) C(27) 3.549(6) . 2_755 ?
C(15) C(30) 3.55(1) . 2_756 ?
