#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:50:17 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224344 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/04/7700429.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_7700429
loop_
_publ_author_name
'Vilela, Sérgio M F'
'Devic, Thomas'
'Várez, Alejandro'
'Salles, Fabrice'
'Horcajada, Patricia'
_publ_section_title
;
 A new proton-conducting Bi-carboxylate framework.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11181
_journal_page_last               11185
_journal_paper_doi               10.1039/c9dt02009h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         C48H42Bi4N6O37
_chemical_formula_sum            'C48 H44 Bi4 N6 O37'
_chemical_formula_weight         2132.81
_chemical_name_common            Bi4(OH)2(H2O)4(HTAzBz)2(TAzBz).7H2O
_chemical_properties_physical    Air-sensitive
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-06-03 deposited with the CCDC.    2019-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.74(3)
_cell_angle_beta                 103.42(4)
_cell_angle_gamma                111.69(3)
_cell_formula_units_Z            1
_cell_length_a                   9.895(4)
_cell_length_b                   10.816(4)
_cell_length_c                   15.552(4)
_cell_measurement_reflns_used    39151
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.999
_cell_measurement_theta_min      2.09
_cell_volume                     1458.9(10)
_computing_cell_refinement       'KappaCCD Software'
_computing_data_collection       'KappaCCD Software'
_computing_data_reduction        'KappaCCD Software'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SHELXS-2016
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1423
_diffrn_reflns_av_unetI/netI     0.1111
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.327
_exptl_absorpt_coefficient_mu    12.139
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.427
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.923
_refine_diff_density_min         -2.418
_refine_diff_density_rms         0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0602
_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)+(0.0646P)²+15.4149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5084
_reflns_number_total             8491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02009h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7700429.cif.'
_cod_original_cell_volume        1459.0(10)
_cod_database_code               7700429
_shelx_shelxl_version_number     2016/6
_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   0.642
_shelx_estimated_absorpt_t_max   0.942
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
Bi1 Bi 0.35899(5) 0.90578(4) 0.07944(3) 0.01888(12) Uani 1 1 d . . .
Bi2 Bi -0.01671(5) 1.10025(4) -0.15620(3) 0.02074(13) Uani 1 1 d . . .
OWC1 O 0.1809(10) 1.0939(10) -0.2204(6) 0.037(2) Uani 1 1 d . . .
OWC2 O 0.0669(11) 0.7813(10) -0.0194(7) 0.039(2) Uani 1 1 d . . .
OHC1 O 0.2352(9) 0.8603(8) 0.1747(6) 0.0236(18) Uani 1 1 d . . .
O1A O 0.1143(11) 1.3562(9) -0.1279(6) 0.035(2) Uani 1 1 d . . .
O2A O -0.0134(10) 1.2240(8) -0.2666(6) 0.0257(19) Uani 1 1 d . . .
O3A O 0.4477(10) 1.9310(8) -0.2089(6) 0.0259(19) Uani 1 1 d . . .
O4A O 0.4019(11) 1.8640(10) -0.0873(6) 0.041(3) Uani 1 1 d . . .
C1A C 0.0678(14) 1.3418(12) -0.2122(8) 0.022(2) Uani 1 1 d . . .
C2A C 0.3708(13) 1.8412(12) -0.1730(8) 0.020(2) Uani 1 1 d . . .
C3A C 0.1139(13) 1.4646(11) -0.2518(7) 0.020(2) Uani 1 1 d . . .
C4A C 0.0569(12) 1.4479(11) -0.3446(8) 0.018(2) Uani 1 1 d . . .
H4A H -0.007695 1.361284 -0.382208 0.022 Uiso 1 1 calc R U .
C5A C 0.0976(14) 1.5636(13) -0.3816(8) 0.025(3) Uani 1 1 d . . .
C6A C 0.1965(13) 1.6925(12) -0.3266(8) 0.021(2) Uani 1 1 d . . .
H6A H 0.226597 1.767754 -0.351816 0.025 Uiso 1 1 calc R U .
C7A C 0.2513(14) 1.7082(12) -0.2315(8) 0.023(2) Uani 1 1 d . . .
C8A C 0.2072(12) 1.5936(11) -0.1948(8) 0.020(2) Uani 1 1 d . . .
H8A H 0.240613 1.604019 -0.132176 0.024 Uiso 1 1 calc R U .
N1A N 0.0446(12) 1.5599(10) -0.4756(7) 0.025(2) Uani 1 1 d . . .
O1B O 0.9543(10) 1.8382(9) 0.8124(6) 0.028(2) Uani 1 1 d . . .
O2B O 0.8540(10) 1.9311(8) 0.7124(6) 0.0281(19) Uani 1 1 d . . .
O3B O 0.7309(12) 1.3228(9) 0.7318(7) 0.037(2) Uani 1 1 d . . .
O4B O 0.6187(15) 1.2096(10) 0.5847(7) 0.061(4) Uani 1 1 d . . .
H4O H 0.606632 1.142444 0.606093 0.091 Uiso 1 1 calc R U .
C1B C 0.8784(13) 1.8293(12) 0.7340(8) 0.025(3) Uani 1 1 d . . .
C2B C 0.6920(15) 1.3221(12) 0.6510(8) 0.023(3) Uani 1 1 d . . .
C3B C 0.7214(13) 1.4517(12) 0.6213(8) 0.021(2) Uani 1 1 d . . .
C4B C 0.6682(13) 1.4492(13) 0.5289(8) 0.022(2) Uani 1 1 d . . .
H4B H 0.618489 1.366886 0.484380 0.026 Uiso 1 1 calc R U .
C6B C 0.7601(14) 1.6989(12) 0.5707(8) 0.023(2) Uani 1 1 d . . .
H6B H 0.770924 1.780547 0.553904 0.028 Uiso 1 1 calc R U .
C7B C 0.8120(13) 1.6988(12) 0.6626(8) 0.019(2) Uani 1 1 d . . .
C8B C 0.7934(14) 1.5758(13) 0.6880(8) 0.023(3) Uani 1 1 d . . .
H8B H 0.828771 1.576334 0.748954 0.028 Uiso 1 1 calc R U .
C5B C 0.6928(14) 1.5764(12) 0.5057(8) 0.022(2) Uani 1 1 d . . .
N1B N 0.6426(11) 1.5792(10) 0.4120(6) 0.022(2) Uani 1 1 d . . .
N2B N 0.5721(11) 1.4646(10) 0.3573(6) 0.022(2) Uani 1 1 d . . .
O5B O 0.3022(11) 1.6510(9) 0.0419(7) 0.041(3) Uani 1 1 d . . .
O6B O 0.5065(9) 1.7961(8) 0.1531(6) 0.0279(19) Uani 1 1 d . . .
O7B O 0.2534(10) 1.0687(8) 0.0995(6) 0.0263(19) Uani 1 1 d . . .
O8B O 0.2342(12) 1.1472(9) -0.0271(5) 0.038(2) Uani 1 1 d . . .
C9B C 0.4133(14) 1.6715(12) 0.1073(8) 0.021(2) Uani 1 1 d . . .
C10B C 0.2741(13) 1.1636(11) 0.0558(7) 0.020(2) Uani 1 1 d . . .
C11B C 0.4344(14) 1.5520(11) 0.1400(8) 0.023(3) Uani 1 1 d . . .
C12B C 0.5138(14) 1.5743(12) 0.2308(7) 0.023(3) Uani 1 1 d . . .
H12B H 0.568912 1.662891 0.267553 0.028 Uiso 1 1 calc R U .
C13B C 0.5096(12) 1.4606(12) 0.2661(8) 0.020(2) Uani 1 1 d . . .
C14B C 0.4303(14) 1.3288(12) 0.2078(7) 0.020(2) Uani 1 1 d . . .
H14B H 0.426249 1.253356 0.231324 0.024 Uiso 1 1 calc R U .
C15B C 0.3585(13) 1.3081(11) 0.1166(8) 0.020(2) Uani 1 1 d . . .
C16B C 0.3596(13) 1.4224(11) 0.0823(7) 0.021(2) Uani 1 1 d . . .
H16B H 0.310130 1.410625 0.021196 0.025 Uiso 1 1 calc R U .
OW1 O 0.4462(17) 0.0266(11) 0.3677(8) 0.073(4) Uani 1 1 d . . .
OW2 O 0.829(2) 0.8682(16) 0.3912(11) 0.099(5) Uani 1 1 d . . .
OW3 O 0.175(3) 0.942(2) 0.4769(15) 0.154(9) Uani 1 1 d . . .
OW4 O 0.006(5) 1.485(4) 0.023(3) 0.102(11) Uiso 0.5 1 d . . P
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'
Bi Bi -4.1077 10.2566 '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
OHC1 Bi1 O3A 83.0(3) . 2_685
OHC1 Bi1 O7B 71.6(3) . .
O3A Bi1 O7B 80.0(3) 2_685 .
OHC1 Bi1 O6B 86.0(3) . 1_545
O3A Bi1 O6B 72.0(3) 2_685 1_545
O7B Bi1 O6B 146.0(3) . 1_545
OHC1 Bi1 O5B 86.1(3) . 1_545
O3A Bi1 O5B 124.2(3) 2_685 1_545
O7B Bi1 O5B 145.3(3) . 1_545
O6B Bi1 O5B 52.7(3) 1_545 1_545
OHC1 Bi1 OWC2 74.4(3) . .
O3A Bi1 OWC2 149.5(3) 2_685 .
O7B Bi1 OWC2 73.5(3) . .
O6B Bi1 OWC2 125.4(3) 1_545 .
O5B Bi1 OWC2 75.1(3) 1_545 .
OHC1 Bi1 O4A 129.6(3) . 2_685
O3A Bi1 O4A 51.0(3) 2_685 2_685
O7B Bi1 O4A 80.1(3) . 2_685
O6B Bi1 O4A 96.3(3) 1_545 2_685
O5B Bi1 O4A 133.8(3) 1_545 2_685
OWC2 Bi1 O4A 135.4(3) . 2_685
OHC1 Bi1 O4A 154.2(3) . 1_545
O3A Bi1 O4A 122.6(3) 2_685 1_545
O7B Bi1 O4A 112.9(3) . 1_545
O6B Bi1 O4A 98.5(3) 1_545 1_545
O5B Bi1 O4A 76.9(3) 1_545 1_545
OWC2 Bi1 O4A 82.5(3) . 1_545
O4A Bi1 O4A 75.4(3) 2_685 1_545
OHC1 Bi1 C9B 83.8(3) . 1_545
O3A Bi1 C9B 98.5(3) 2_685 1_545
O7B Bi1 C9B 155.4(3) . 1_545
O6B Bi1 C9B 27.0(3) 1_545 1_545
O5B Bi1 C9B 25.8(3) 1_545 1_545
OWC2 Bi1 C9B 99.2(3) . 1_545
O4A Bi1 C9B 118.2(3) 2_685 1_545
O4A Bi1 C9B 88.8(3) 1_545 1_545
O2B Bi2 O2A 77.7(3) 1_444 .
O2B Bi2 OHC1 87.3(3) 1_444 2_575
O2A Bi2 OHC1 75.4(3) . 2_575
O2B Bi2 OWC1 76.1(3) 1_444 .
O2A Bi2 OWC1 72.6(3) . .
OHC1 Bi2 OWC1 146.4(3) 2_575 .
O2B Bi2 O1A 131.9(3) 1_444 .
O2A Bi2 O1A 54.3(3) . .
OHC1 Bi2 O1A 83.6(3) 2_575 .
OWC1 Bi2 O1A 86.1(3) . .
O2B Bi2 O8B 130.2(3) 1_444 .
O2A Bi2 O8B 121.6(3) . .
OHC1 Bi2 O8B 139.5(3) 2_575 .
OWC1 Bi2 O8B 69.1(3) . .
O1A Bi2 O8B 80.5(3) . .
O2B Bi2 O1B 51.6(3) 1_444 1_444
O2A Bi2 O1B 123.7(3) . 1_444
OHC1 Bi2 O1B 118.8(3) 2_575 1_444
OWC1 Bi2 O1B 72.8(3) . 1_444
O1A Bi2 O1B 157.2(3) . 1_444
O8B Bi2 O1B 84.0(3) . 1_444
O2B Bi2 C1A 105.0(3) 1_444 .
O2A Bi2 C1A 27.3(3) . .
OHC1 Bi2 C1A 78.4(3) 2_575 .
OWC1 Bi2 C1A 77.9(3) . .
O1A Bi2 C1A 27.0(3) . .
O8B Bi2 C1A 101.4(3) . .
O1B Bi2 C1A 146.0(3) 1_444 .
O2B Bi2 C1B 25.9(3) 1_444 1_444
O2A Bi2 C1B 100.9(3) . 1_444
OHC1 Bi2 C1B 104.3(3) 2_575 1_444
OWC1 Bi2 C1B 72.3(3) . 1_444
O1A Bi2 C1B 151.8(3) . 1_444
O8B Bi2 C1B 107.3(3) . 1_444
O1B Bi2 C1B 25.7(3) 1_444 1_444
C1A Bi2 C1B 127.0(4) . 1_444
Bi1 OHC1 Bi2 118.7(3) . 2_575
C1A O1A Bi2 87.8(7) . .
C1A O2A Bi2 96.3(7) . .
C2A O3A Bi1 102.0(7) . 2_685
C2A O4A Bi1 86.9(7) . 2_685
C2A O4A Bi1 158.2(9) . 1_565
Bi1 O4A Bi1 104.6(3) 2_685 1_565
O1A C1A O2A 121.6(11) . .
O1A C1A C3A 119.9(10) . .
O2A C1A C3A 118.4(10) . .
O1A C1A Bi2 65.2(6) . .
O2A C1A Bi2 56.4(6) . .
C3A C1A Bi2 173.9(8) . .
O4A C2A O3A 119.7(10) . .
O4A C2A C7A 120.2(11) . .
O3A C2A C7A 120.0(10) . .
C4A C3A C8A 120.8(10) . .
C4A C3A C1A 119.3(10) . .
C8A C3A C1A 119.8(10) . .
C3A C4A C5A 119.3(10) . .
C6A C5A C4A 120.9(11) . .
C6A C5A N1A 114.6(11) . .
C4A C5A N1A 124.5(11) . .
C5A C6A C7A 119.0(11) . .
C8A C7A C6A 119.8(11) . .
C8A C7A C2A 119.9(10) . .
C6A C7A C2A 119.8(10) . .
C3A C8A C7A 120.0(11) . .
N1A N1A C5A 113.1(12) 2_584 .
C1B O1B Bi2 84.0(7) . 1_666
C1B O2B Bi2 102.9(7) . 1_666
O1B C1B O2B 121.5(11) . .
O1B C1B C7B 120.5(11) . .
O2B C1B C7B 118.0(11) . .
O1B C1B Bi2 70.3(6) . 1_666
O2B C1B Bi2 51.2(5) . 1_666
C7B C1B Bi2 169.1(9) . 1_666
O3B C2B O4B 123.9(11) . .
O3B C2B C3B 121.2(11) . .
O4B C2B C3B 114.9(10) . .
C8B C3B C4B 120.8(11) . .
C8B C3B C2B 118.5(10) . .
C4B C3B C2B 120.6(11) . .
C3B C4B C5B 117.7(11) . .
C5B C6B C7B 119.0(11) . .
C8B C7B C6B 120.4(10) . .
C8B C7B C1B 119.8(11) . .
C6B C7B C1B 119.7(11) . .
C7B C8B C3B 119.8(10) . .
C6B C5B C4B 122.2(11) . .
C6B C5B N1B 118.1(10) . .
C4B C5B N1B 119.7(10) . .
N2B N1B C5B 115.1(9) . .
N1B N2B C13B 117.6(10) . .
C9B O5B Bi1 90.4(7) . 1_565
C9B O6B Bi1 96.3(7) . 1_565
C10B O7B Bi1 121.2(8) . .
C10B O8B Bi2 137.0(9) . .
O5B C9B O6B 120.1(11) . .
O5B C9B C11B 120.5(11) . .
O6B C9B C11B 119.2(10) . .
O5B C9B Bi1 63.8(6) . 1_565
O6B C9B Bi1 56.7(6) . 1_565
C11B C9B Bi1 168.3(8) . 1_565
O8B C10B O7B 126.5(10) . .
O8B C10B C15B 119.4(10) . .
O7B C10B C15B 114.1(9) . .
C16B C11B C12B 121.9(10) . .
C16B C11B C9B 119.4(10) . .
C12B C11B C9B 118.3(10) . .
C11B C12B C13B 118.8(10) . .
N2B C13B C14B 115.0(10) . .
N2B C13B C12B 125.9(11) . .
C14B C13B C12B 119.0(10) . .
C15B C14B C13B 121.8(10) . .
C14B C15B C16B 118.8(10) . .
C14B C15B C10B 120.1(10) . .
C16B C15B C10B 121.1(10) . .
C11B C16B C15B 119.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 OHC1 2.128(8) .
Bi1 O3A 2.364(8) 2_685
Bi1 O7B 2.379(8) .
Bi1 O6B 2.392(8) 1_545
Bi1 O5B 2.553(9) 1_545
Bi1 OWC2 2.652(10) .
Bi1 O4A 2.691(9) 2_685
Bi1 O4A 2.729(8) 1_545
Bi1 C9B 2.845(11) 1_545
Bi2 O2B 2.283(8) 1_444
Bi2 O2A 2.313(8) .
Bi2 OHC1 2.316(8) 2_575
Bi2 OWC1 2.411(9) .
Bi2 O1A 2.509(9) .
Bi2 O8B 2.633(9) .
Bi2 O1B 2.705(8) 1_444
Bi2 C1A 2.760(12) .
Bi2 C1B 2.857(11) 1_444
O1A C1A 1.252(14) .
O2A C1A 1.274(14) .
O3A C2A 1.277(14) .
O4A C2A 1.264(14) .
C1A C3A 1.502(15) .
C2A C7A 1.478(16) .
C3A C4A 1.382(15) .
C3A C8A 1.385(15) .
C4A C5A 1.410(16) .
C5A C6A 1.383(16) .
C5A N1A 1.424(15) .
C6A C7A 1.416(16) .
C7A C8A 1.399(15) .
N1A N1A 1.270(19) 2_584
O1B C1B 1.246(14) .
O2B C1B 1.281(15) .
O3B C2B 1.224(14) .
O4B C2B 1.316(15) .
C1B C7B 1.486(15) .
C2B C3B 1.482(15) .
C3B C8B 1.399(16) .
C3B C4B 1.405(15) .
C4B C5B 1.417(16) .
C6B C5B 1.377(16) .
C6B C7B 1.403(16) .
C7B C8B 1.397(16) .
C5B N1B 1.435(14) .
N1B N2B 1.244(13) .
N2B C13B 1.397(14) .
O5B C9B 1.238(14) .
O6B C9B 1.300(14) .
O7B C10B 1.286(13) .
O8B C10B 1.225(13) .
C9B C11B 1.516(15) .
C10B C15B 1.518(15) .
C11B C16B 1.380(16) .
C11B C12B 1.386(16) .
C12B C13B 1.403(15) .
C13B C14B 1.402(16) .
C14B C15B 1.376(15) .
C15B C16B 1.409(15) .
OW4 OW4 0.82(6) 2_585
