#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:31:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179451 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/48/4334892.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_4334892
loop_
_publ_author_name
'Shin-ichiro Noro'
'Katsuo Fukuhara'
'Yuh Hijikata'
'Kazuya Kubo'
'Takayoshi Nakamura'
_publ_section_title
;
 Rational Synthesis of a Porous Copper(II) Coordination Polymer Bridged by
 Weak Lewis-Base Inorganic Monoanions Using an Anion-Mixing Method
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5630
_journal_page_last               5632
_journal_paper_doi               10.1021/ic400276c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C30 H34 Cu F9 N4 O4 P S'
_chemical_formula_sum            'C30 H34 Cu F9 N4 O4 P S'
_chemical_formula_weight         812.19
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.5389(7)
_cell_length_b                   18.3335(8)
_cell_length_c                   15.6977(8)
_cell_measurement_reflns_used    13522
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.25
_cell_volume                     3608.6(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17412
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             1660.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0791P)²+7.6997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                1905
_reflns_number_total             2228
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic400276c_si_005.cif
_cod_data_source_block           110111-(1+2)H2O-Actn
_cod_database_code               4334892
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,+Z
3 +X,-Y,1/2+Z
4 -X,-Y,1/2+Z
5 -X,-Y,-Z
6 +X,-Y,-Z
7 -X,+Y,1/2-Z
8 +X,+Y,1/2-Z
9 1/2+X,1/2+Y,+Z
10 1/2-X,1/2+Y,+Z
11 1/2+X,1/2-Y,1/2+Z
12 1/2-X,1/2-Y,1/2+Z
13 1/2-X,1/2-Y,-Z
14 1/2+X,1/2-Y,-Z
15 1/2-X,1/2+Y,1/2-Z
16 1/2+X,1/2+Y,1/2-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
Cu1 Cu 0.0000 0.0000 0.5000 0.0302(2) Uani 1.0 4 d .
S1 S -0.03245(12) 0.04129(9) 0.7500 0.0270(4) Uani 0.5000 8 d .
P1 P 0.0000 0.26907(9) 0.2500 0.0480(4) Uani 1.0 4 d .
F1 F -0.1116(5) 0.1443(3) 0.7500 0.0694(18) Uani 0.5000 8 d .
F2 F 0.0000 0.1694(2) 0.8201(3) 0.149(3) Uani 1.0 8 d .
F3 F 0.0000 0.2751(5) 0.3434(4) 0.193(4) Uani 1.0 8 d .
F4 F 0.0000 0.3513(7) 0.2500 0.409(17) Uani 1.0 4 d .
F5 F 0.1236(4) 0.2754(4) 0.2500 0.158(3) Uani 1.0 8 d .
F6 F 0.0000 0.1872(3) 0.2500 0.129(3) Uani 1.0 4 d .
O1 O 0.0000 0.01488(16) 0.6720(2) 0.0526(8) Uani 1.0 8 d .
O2 O -0.1467(4) 0.0423(4) 0.7500 0.0463(14) Uani 0.5000 8 d .
O3 O 0.0000 0.3865(7) 0.7500 0.246(10) Uani 1.0 4 d .
N1 N 0.11825(15) 0.07494(10) 0.48611(13) 0.0276(4) Uani 1.0 16 d .
C1 C 0.1402(2) 0.10792(13) 0.41198(16) 0.0323(5) Uani 1.0 16 d .
C2 C 0.22942(19) 0.15126(13) 0.40083(16) 0.0325(5) Uani 1.0 16 d .
C3 C 0.29949(17) 0.16278(12) 0.46710(16) 0.0279(5) Uani 1.0 16 d .
C4 C 0.27435(18) 0.12989(14) 0.54474(17) 0.0337(6) Uani 1.0 16 d .
C5 C 0.18500(19) 0.08647(14) 0.55125(16) 0.0327(5) Uani 1.0 16 d .
C6 C 0.39947(17) 0.20700(12) 0.45721(19) 0.0344(6) Uani 1.0 16 d .
C7 C 0.5000 0.16045(17) 0.4648(2) 0.0263(7) Uani 1.0 8 d .
C8 C 0.0000 0.1367(3) 0.7500 0.0543(17) Uani 1.0 4 d .
C9 C 0.0000 0.4505(10) 0.7500 0.164(10) Uani 1.0 4 d .
C10 C 0.0969(14) 0.4927(9) 0.7500 0.253(12) Uani 1.0 8 d .
H1 H 0.0928 0.1013 0.3654 0.0388 Uiso 1.0 16 calc R
H2 H 0.2425 0.1732 0.3470 0.0389 Uiso 1.0 16 calc R
H4 H 0.3187 0.1374 0.5930 0.0404 Uiso 1.0 16 calc R
H5 H 0.1701 0.0637 0.6043 0.0392 Uiso 1.0 16 calc R
H6A H 0.4010 0.2455 0.5015 0.0412 Uiso 1.0 16 calc R
H6B H 0.3988 0.2313 0.4009 0.0412 Uiso 1.0 16 calc R
H7A H 0.5000 0.1230 0.4194 0.0315 Uiso 1.0 8 calc R
H7B H 0.5000 0.1350 0.5204 0.0315 Uiso 1.0 8 calc R
H10A H 0.1388 0.4808 0.6991 0.3042 Uiso 0.5000 16 calc R
H10B H 0.1385 0.4811 0.8011 0.3042 Uiso 0.5000 16 calc R
H10C H 0.0793 0.5447 0.7498 0.3042 Uiso 1.0 8 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O1 180.00(9) yes . 5_556
O1 Cu1 N1 92.22(8) yes . .
O1 Cu1 N1 92.22(8) yes . 2_555
O1 Cu1 N1 87.78(8) yes . 5_556
O1 Cu1 N1 87.78(8) yes . 6_556
O1 Cu1 N1 87.78(8) yes 5_556 .
O1 Cu1 N1 87.78(8) yes 5_556 2_555
O1 Cu1 N1 92.22(8) yes 5_556 5_556
O1 Cu1 N1 92.22(8) yes 5_556 6_556
N1 Cu1 N1 93.65(8) yes . 2_555
N1 Cu1 N1 180.00(11) yes . 5_556
N1 Cu1 N1 86.35(8) yes . 6_556
N1 Cu1 N1 86.35(8) yes 2_555 5_556
N1 Cu1 N1 180.00(11) yes 2_555 6_556
N1 Cu1 N1 93.65(8) yes 5_556 6_556
F1 S1 O1 116.64(14) yes . .
F1 S1 O1 116.64(14) yes . 7_556
F1 S1 O2 61.5(4) yes . .
F1 S1 C8 40.82(18) yes . .
O1 S1 O1 125.36(19) yes . 7_556
O1 S1 O2 107.44(14) yes . .
O1 S1 C8 105.98(14) yes . .
O1 S1 O2 107.44(14) yes 7_556 .
O1 S1 C8 105.98(14) yes 7_556 .
O2 S1 C8 102.4(3) yes . .
F3 P1 F3 171.4(6) yes . 7_555
F3 P1 F4 85.7(4) yes . .
F3 P1 F5 89.68(4) yes . .
F3 P1 F5 89.68(4) yes . 2_555
F3 P1 F6 94.3(4) yes . .
F3 P1 F4 85.7(4) yes 7_555 .
F3 P1 F5 89.68(4) yes 7_555 .
F3 P1 F5 89.68(4) yes 7_555 2_555
F3 P1 F6 94.3(4) yes 7_555 .
F4 P1 F5 85.7(3) yes . .
F4 P1 F5 85.7(3) yes . 2_555
F4 P1 F6 180.000 yes . .
F5 P1 F5 171.4(4) yes . 2_555
F5 P1 F6 94.3(3) yes . .
F5 P1 F6 94.3(3) yes 2_555 .
S1 F1 C8 56.6(3) yes . .
Cu1 O1 S1 156.82(14) yes . .
Cu1 O1 S1 156.82(14) yes . 2_555
S1 O1 S1 34.34(12) yes . 2_555
Cu1 N1 C1 123.21(17) yes . .
Cu1 N1 C5 118.75(17) yes . .
C1 N1 C5 117.6(2) yes . .
N1 C1 C2 122.3(3) yes . .
C1 C2 C3 120.5(3) yes . .
C2 C3 C4 116.7(2) yes . .
C2 C3 C6 122.5(3) yes . .
C4 C3 C6 120.8(3) yes . .
C3 C4 C5 119.9(3) yes . .
N1 C5 C4 122.9(3) yes . .
C3 C6 C7 112.31(19) yes . .
C6 C7 C6 111.3(3) yes . 2_655
S1 C8 S1 26.19(11) yes . 2_555
S1 C8 F1 82.6(3) yes . .
S1 C8 F1 108.8(4) yes . 2_555
S1 C8 F2 117.8(3) yes . .
S1 C8 F2 117.8(3) yes . 7_556
S1 C8 F1 108.8(4) yes 2_555 .
S1 C8 F1 82.6(3) yes 2_555 2_555
S1 C8 F2 117.8(3) yes 2_555 .
S1 C8 F2 117.8(3) yes 2_555 7_556
F1 C8 F1 168.6(6) yes . 2_555
F1 C8 F2 87.28(17) yes . .
F1 C8 F2 87.28(17) yes . 7_556
F1 C8 F2 87.28(17) yes 2_555 .
F1 C8 F2 87.28(17) yes 2_555 7_556
F2 C8 F2 122.8(5) yes . 7_556
O3 C9 C10 122.5(9) yes . .
O3 C9 C10 122.5(9) yes . 2_555
C10 C9 C10 115.0(16) yes . 2_555
N1 C1 H1 118.834 no . .
C2 C1 H1 118.820 no . .
C1 C2 H2 119.724 no . .
C3 C2 H2 119.731 no . .
C3 C4 H4 120.069 no . .
C5 C4 H4 120.073 no . .
N1 C5 H5 118.549 no . .
C4 C5 H5 118.561 no . .
C3 C6 H6A 109.137 no . .
C3 C6 H6B 109.150 no . .
C7 C6 H6A 109.130 no . .
C7 C6 H6B 109.154 no . .
H6A C6 H6B 107.862 no . .
C6 C7 H7A 109.363 no . .
C6 C7 H7B 109.383 no . .
C6 C7 H7A 109.363 no 2_655 .
C6 C7 H7B 109.383 no 2_655 .
H7A C7 H7B 107.998 no . .
C9 C10 H10A 109.410 no . .
C9 C10 H10A 109.410 no . 8_556
C9 C10 H10B 109.412 no . .
C9 C10 H10B 109.412 no . 8_556
C9 C10 H10C 109.458 no . .
C9 C10 H10C 109.458 no . 8_556
H10A C10 H10A 109.126 no . 8_556
H10A C10 H10B 109.503 no . .
H10A C10 H10B 0.436 no . 8_556
H10A C10 H10C 109.520 no . .
H10A C10 H10C 109.901 no . 8_556
H10A C10 H10B 0.436 no 8_556 .
H10A C10 H10B 109.503 no 8_556 8_556
H10A C10 H10C 109.901 no 8_556 .
H10A C10 H10C 109.520 no 8_556 8_556
H10B C10 H10B 109.880 no . 8_556
H10B C10 H10C 109.523 no . .
H10B C10 H10C 109.141 no . 8_556
H10B C10 H10C 109.141 no 8_556 .
H10B C10 H10C 109.523 no 8_556 8_556
H10C C10 H10C 0.441 no . 8_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cu1 O1 2.714(4) yes .
Cu1 O1 2.714(4) yes 5_556
Cu1 N1 2.0331(19) yes .
Cu1 N1 2.0331(19) yes 2_555
Cu1 N1 2.0331(19) yes 5_556
Cu1 N1 2.0331(19) yes 6_556
S1 F1 2.133(6) yes .
S1 O1 1.378(3) yes .
S1 O1 1.378(3) yes 7_556
S1 O2 1.433(6) yes .
S1 C8 1.796(6) yes .
P1 F3 1.470(7) yes .
P1 F3 1.470(7) yes 7_555
P1 F4 1.508(13) yes .
P1 F5 1.554(5) yes .
P1 F5 1.554(5) yes 2_555
P1 F6 1.501(6) yes .
F1 C8 1.406(7) yes .
F2 C8 1.253(6) yes .
O3 C9 1.17(3) yes .
N1 C1 1.340(4) yes .
N1 C5 1.338(4) yes .
C1 C2 1.384(4) yes .
C2 C3 1.378(4) yes .
C3 C4 1.396(4) yes .
C3 C6 1.501(3) yes .
C4 C5 1.378(4) yes .
C6 C7 1.527(3) yes .
C9 C10 1.44(2) yes .
C9 C10 1.44(2) yes 2_555
C1 H1 0.950 no .
C2 H2 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6A 0.990 no .
C6 H6B 0.990 no .
C7 H7A 0.990 no .
C7 H7B 0.990 no .
C10 H10A 0.980 no .
C10 H10A 0.980 no 8_556
C10 H10B 0.980 no .
C10 H10B 0.980 no 8_556
C10 H10C 0.979 no .
C10 H10C 0.979 no 8_556
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Cu1 C1 2.986(3) no 2_555
Cu1 C1 2.986(3) no 5_556
Cu1 C1 2.986(3) no 6_556
Cu1 C5 2.923(3) no 2_555
Cu1 C5 2.923(3) no 5_556
Cu1 C5 2.923(3) no 6_556
S1 O2 2.246(6) no 2_555
F1 C5 3.421(4) no 2_555
F1 C5 3.421(4) no 7_556
F2 O1 2.836(5) no 7_556
F2 O2 3.166(7) no .
F2 O2 3.166(7) no 2_555
F2 C5 3.431(4) no 7_556
O1 C1 3.146(4) no 5_556
O1 C1 3.146(4) no 6_556
O1 C5 3.271(4) no .
O1 C5 3.271(4) no 2_555
O2 C5 3.259(4) no 2_555
O2 C5 3.259(4) no 7_556
N1 C1 3.496(4) no 2_555
N1 C3 2.801(3) no .
N1 C5 3.131(4) no 6_556
C1 C1 3.515(4) no 2_555
C1 C4 2.708(4) no .
C2 C5 2.701(4) no .
C2 C7 3.542(3) no .
C4 C7 3.145(3) no .
C5 C5 3.555(4) no 6_556
F2 C5 3.431(4) no 8_556
F2 C6 3.370(5) no 11_455
F2 C6 3.370(5) no 12_555
F3 C6 3.390(7) no 13_556
F3 C6 3.390(7) no 14_456
F3 C7 3.234(8) no 13_556
F4 C10 3.11(2) no 3_564
F4 C10 3.11(2) no 4_564
F5 C2 3.542(6) no .
F5 C2 3.542(6) no 8_555
F6 C1 3.416(4) no .
F6 C1 3.416(4) no 2_555
F6 C1 3.416(4) no 7_555
F6 C1 3.416(4) no 8_555
O2 C10 3.341(19) no 9_445
O3 C7 3.480(5) no 11_455
O3 C7 3.480(5) no 13_556
C1 F6 3.416(4) no .
C2 F5 3.542(6) no .
C3 C3 3.583(4) no 13_556
C6 F2 3.370(5) no 11_554
C6 F3 3.390(7) no 13_556
C7 F3 3.234(8) no 13_556
C7 O3 3.480(5) no 11_554
C10 F4 3.11(2) no 3_565
C10 O2 3.341(19) no 9_555
Cu1 H1 3.0441 no .
Cu1 H1 3.0441 no 2_555
Cu1 H1 3.0441 no 5_556
Cu1 H1 3.0441 no 6_556
Cu1 H5 2.9321 no .
Cu1 H5 2.9321 no 2_555
Cu1 H5 2.9321 no 5_556
Cu1 H5 2.9321 no 6_556
S1 H1 3.2696 no 5_556
S1 H1 3.5473 no 6_556
S1 H5 3.4427 no .
S1 H5 2.8948 no 2_555
S1 H5 2.8948 no 7_556
F1 H4 3.5828 no 2_555
F1 H4 3.5828 no 7_556
F1 H5 2.8197 no 2_555
F1 H5 2.8197 no 7_556
F2 H5 3.1164 no 7_556
O1 H1 2.4973 no 5_556
O1 H1 2.4973 no 6_556
O1 H5 2.5460 no .
O1 H5 2.5460 no 2_555
O2 H1 3.2670 no 5_556
O2 H5 2.3390 no 2_555
O2 H5 2.3390 no 7_556
O3 H10A 2.5796 no .
O3 H10A 2.5796 no 2_555
O3 H10A 2.5796 no 8_556
O3 H10B 2.5821 no .
O3 H10B 2.5821 no 2_555
O3 H10B 2.5821 no 8_556
O3 H10C 3.0669 no .
O3 H10C 3.0669 no 2_555
O3 H10C 3.0669 no 8_556
N1 H1 3.2899 no 2_555
N1 H2 3.2313 no .
N1 H4 3.2322 no .
N1 H5 2.9835 no 6_556
C1 H1 3.0133 no 2_555
C1 H5 3.1484 no .
C1 H5 3.1796 no 6_556
C2 H4 3.2277 no .
C2 H6A 3.1788 no .
C2 H6B 2.5812 no .
C2 H7A 3.4445 no .
C3 H1 3.2460 no .
C3 H5 3.2508 no .
C3 H7A 2.7230 no .
C3 H7B 2.6983 no .
C4 H2 3.2284 no .
C4 H6A 2.7333 no .
C4 H6B 3.3151 no .
C4 H7A 3.4489 no .
C4 H7B 2.8566 no .
C5 H1 3.1498 no .
C6 H2 2.6921 no .
C6 H4 2.6823 no .
C6 H6A 2.6911 no 2_655
C6 H6B 2.7164 no 2_655
C7 H4 3.0648 no .
C7 H4 3.0648 no 2_655
C7 H6A 2.0743 no 2_655
C7 H6B 2.0745 no 2_655
C8 H5 3.4016 no .
C8 H5 3.4016 no 2_555
C8 H5 3.4016 no 7_556
C9 H10A 1.9933 no 2_555
C9 H10B 1.9932 no 2_555
C9 H10C 1.9935 no 2_555
C10 H10A 3.0685 no 2_555
C10 H10B 3.0657 no 2_555
C10 H10C 2.4065 no 2_555
H1 H1 2.3262 no 2_555
H1 H2 2.3125 no .
H1 H5 3.2130 no 6_556
H2 H6A 3.4025 no .
H2 H6B 2.3847 no .
H2 H7A 3.5445 no .
H4 H5 2.3085 no .
H4 H6A 2.6552 no .
H4 H7A 3.5586 no .
H4 H7B 2.5425 no .
H6A H6A 2.4837 no 2_655
H6A H6B 2.9775 no 2_655
H6A H7A 2.8715 no .
H6A H7B 2.3935 no .
H6B H6B 2.5381 no 2_655
H6B H7A 2.3742 no .
H6B H7B 2.8716 no .
H10A H10A 3.4795 no 2_555
H10A H10C 3.0789 no 2_555
H10B H10B 3.4725 no 2_555
H10B H10C 3.0766 no 2_555
H10C H10C 1.9884 no 2_555
S1 H1 3.5473 no 3_555
S1 H1 3.2696 no 4_555
S1 H5 3.4427 no 8_556
P1 H10C 3.5552 no 3_564
P1 H10C 3.5552 no 4_564
P1 H10C 3.5552 no 5_566
P1 H10C 3.5552 no 6_566
F1 H6B 3.2909 no 11_455
F1 H6B 3.2909 no 14_456
F2 H5 3.1164 no 8_556
F2 H6A 3.4763 no 11_455
F2 H6A 3.4763 no 12_555
F2 H6B 2.5562 no 11_455
F2 H6B 2.5562 no 12_555
F3 H1 3.4092 no .
F3 H1 3.4092 no 2_555
F3 H2 3.5687 no .
F3 H2 3.5687 no 2_555
F3 H4 2.9555 no 13_556
F3 H4 2.9555 no 14_456
F3 H6A 2.7594 no 13_556
F3 H6A 2.7594 no 14_456
F3 H7B 2.6986 no 13_556
F4 H4 3.3590 no 11_454
F4 H4 3.3590 no 12_554
F4 H4 3.3590 no 13_556
F4 H4 3.3590 no 14_456
F4 H10C 2.1495 no 3_564
F4 H10C 2.1495 no 4_564
F4 H10C 2.1495 no 5_566
F4 H10C 2.1495 no 6_566
F5 H2 2.8373 no .
F5 H2 2.8373 no 8_555
F5 H4 3.0252 no 12_554
F5 H4 3.0252 no 13_556
F5 H10C 3.3438 no 3_564
F5 H10C 3.3438 no 6_566
F6 H1 2.6673 no .
F6 H1 2.6673 no 2_555
F6 H1 2.6673 no 7_555
F6 H1 2.6673 no 8_555
F6 H2 3.4105 no .
F6 H2 3.4105 no 2_555
F6 H2 3.4105 no 7_555
F6 H2 3.4105 no 8_555
O2 H1 3.2670 no 4_555
O2 H10A 3.0241 no 9_445
O2 H10A 3.0241 no 16_446
O2 H10B 3.0261 no 9_445
O2 H10B 3.0261 no 16_446
O2 H10C 3.4361 no 9_445
O2 H10C 3.4361 no 16_446
O3 H6B 3.4471 no 11_455
O3 H6B 3.4471 no 12_555
O3 H6B 3.4471 no 13_556
O3 H6B 3.4471 no 14_456
O3 H7A 2.6644 no 11_455
O3 H7A 2.6644 no 13_556
O3 H10A 2.5796 no 7_556
O3 H10B 2.5821 no 7_556
O3 H10C 3.0669 no 7_556
N1 H6A 3.3072 no 13_556
C1 H6A 3.0558 no 13_556
C2 H6A 2.9343 no 13_556
C2 H10A 3.3255 no 13_556
C2 H10B 3.3295 no 12_554
C3 H6A 3.0644 no 13_556
C4 H6A 3.2528 no 13_556
C4 H6B 3.4526 no 13_556
C5 H6A 3.3677 no 13_556
C5 H6B 3.5823 no 13_556
C8 H5 3.4016 no 8_556
C9 H7A 2.9805 no 11_455
C9 H7A 2.9805 no 13_556
C9 H10A 1.9933 no 7_556
C9 H10B 1.9932 no 7_556
C9 H10C 1.9935 no 7_556
C10 H10A 3.0685 no 7_556
C10 H10B 3.0657 no 7_556
C10 H10C 2.4065 no 7_556
H1 S1 3.5473 no 3_554
H1 S1 3.2696 no 4_554
H1 F3 3.4092 no .
H1 F6 2.6673 no .
H1 O2 3.2670 no 4_554
H1 H6A 3.5019 no 13_556
H2 F3 3.5687 no .
H2 F5 2.8373 no .
H2 F6 3.4105 no .
H2 H2 3.0466 no 8_555
H2 H6A 3.3335 no 13_556
H2 H10A 3.2743 no 13_556
H2 H10B 3.2799 no 12_554
H4 F3 2.9555 no 13_556
H4 F4 3.3590 no 11_555
H4 F5 3.0252 no 12_555
H4 H10A 3.3621 no 10_545
H4 H10B 3.3561 no 15_546
H4 H10C 3.2523 no 10_545
H4 H10C 3.2580 no 15_546
H5 H10A 3.2046 no 10_545
H5 H10B 3.2029 no 15_546
H6A F2 3.4763 no 11_554
H6A F3 2.7594 no 13_556
H6A N1 3.3072 no 13_556
H6A C1 3.0558 no 13_556
H6A C2 2.9343 no 13_556
H6A C3 3.0644 no 13_556
H6A C4 3.2528 no 13_556
H6A C5 3.3677 no 13_556
H6A H1 3.5019 no 13_556
H6A H2 3.3335 no 13_556
H6B F1 3.2909 no 11_554
H6B F2 2.5562 no 11_554
H6B O3 3.4471 no 11_554
H6B C4 3.4526 no 13_556
H6B C5 3.5823 no 13_556
H7A O3 2.6644 no 11_554
H7A C9 2.9805 no 11_554
H7A H10A 3.1795 no 13_556
H7A H10A 3.1795 no 14_556
H7A H10B 3.1788 no 11_554
H7A H10B 3.1788 no 12_554
H7B F3 2.6986 no 13_556
H10A O2 3.0241 no 9_555
H10A C2 3.3255 no 13_556
H10A H2 3.2743 no 13_556
H10A H4 3.3621 no 10_555
H10A H5 3.2046 no 10_555
H10A H7A 3.1795 no 13_556
H10A H10B 3.4760 no 7_556
H10A H10C 3.0809 no 7_556
H10B O2 3.0261 no 9_555
H10B C2 3.3295 no 12_555
H10B H2 3.2799 no 12_555
H10B H4 3.3561 no 15_556
H10B H5 3.2029 no 15_556
H10B H7A 3.1788 no 11_455
H10B H10A 3.4760 no 7_556
H10B H10C 3.0747 no 7_556
H10C P1 3.5552 no 3_565
H10C F4 2.1495 no 3_565
H10C F5 3.3438 no 3_565
H10C O2 3.4361 no 9_555
H10C H4 3.2523 no 10_555
H10C H4 3.2580 no 15_556
H10C H10A 3.0809 no 7_556
H10C H10B 3.0747 no 7_556
H10C H10C 1.9884 no 7_556
