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#$Date: 2025-07-06 16:47:33 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/45/1574572.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_1574572
loop_
_publ_author_name
'Abusa, Yao'
'Greenfield, Joshua'
'Viswanathan, Gayatri'
'Goswami, Smitakshi'
'Ross, Emma'
'Yox, Philip'
'Oppong, Richeal'
'Ojo, Iyanu'
'Liu, Jifeng'
'Ozarowski, Andrew'
'Kovnir, Kirill'
_publ_section_title
;
 A competition between 2D and 3D magnetic orderings in novel mixed valent
 copper frameworks
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              11027
_journal_page_last               11038
_journal_paper_doi               10.1039/D5SC00548E
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         RbCu5Br4(COOH)4
_chemical_formula_sum            'C8 H8 Br8 Cu10 O16 Rb2'
_chemical_formula_weight         1805.76
_chemical_name_systematic        'Rubidium copper bromine formate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-24 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.207(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4433(12)
_cell_length_b                   11.4550(13)
_cell_length_c                   12.6050(15)
_cell_measurement_reflns_used    26426
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.496
_cell_measurement_theta_min      2.550
_cell_volume                     1608.6(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Venture D8 photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26426
_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         27.496
_diffrn_reflns_theta_min         2.550
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    19.472
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark yellow'
_exptl_crystal_density_diffrn    3.728
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: formic acid, ethanol'
_exptl_crystal_size_max          0.0903
_exptl_crystal_size_mid          0.0841
_exptl_crystal_size_min          0.0438
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.359
_refine_ls_extinction_coef       0.00160(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0126P)²+21.5710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1563
_reflns_number_total             1943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00548e2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1574570--1574573.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1574572
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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_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
Rb1 Rb 0.75002(5) 0.000000 -0.00001(5) 0.00689(13) Uani 1 2 d S T P . .
Br1 Br 0.59735(3) 0.24951(4) 0.38931(3) 0.00943(12) Uani 1 1 d . . . . .
Br2 Br 0.65582(5) 0.500000 0.62482(5) 0.00938(14) Uani 1 2 d S T P . .
Br3 Br 0.84339(5) 0.500000 0.37515(5) 0.00945(14) Uani 1 2 d S T P . .
Cu1 Cu 0.54235(4) 0.24998(4) 0.16931(4) 0.00482(13) Uani 1 1 d . . . . .
Cu2 Cu 0.74920(7) 0.38584(7) 0.49979(7) 0.01705(17) Uani 0.75 1 d . . P . .
Cu3 Cu 1.000000 0.61362(10) 0.500000 0.0176(2) Uani 0.75 2 d S T P . .
Cu4 Cu 0.500000 0.38531(10) 0.500000 0.0167(2) Uani 0.75 2 d S T P . .
O1 O 0.6029(2) 0.4043(2) 0.1445(2) 0.0086(6) Uani 1 1 d . . . . .
O2 O 0.4691(2) 0.0957(2) 0.1443(2) 0.0089(6) Uani 1 1 d . . . . .
O3 O 0.6901(2) 0.1831(2) 0.1442(2) 0.0081(5) Uani 1 1 d . . . . .
O4 O 0.8820(2) 0.1831(2) 0.1444(2) 0.0077(5) Uani 1 1 d . . . . .
C1 C 0.5717(5) 0.500000 0.1779(5) 0.0077(11) Uani 1 2 d S T P . .
H1 H 0.523169 0.499999 0.229882 0.009 Uiso 1 2 calc R U P . .
C2 C 0.5171(5) 0.000000 0.1780(5) 0.0069(10) Uani 1 2 d S T P . .
H2 H 0.591560 -0.000001 0.230202 0.008 Uiso 1 2 calc R U P . .
C3 C 0.7947(3) 0.2236(3) 0.1782(3) 0.0064(7) Uani 1 1 d . . . . .
H3 H 0.807681 0.285462 0.229773 0.008 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Rb Rb -0.9393 2.9676 '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
_geom_angle_publ_flag
O2 Rb1 O2 43.60(11) 5_655 2_655 ?
O2 Rb1 O4 152.32(8) 5_655 . ?
O2 Rb1 O4 111.02(8) 2_655 . ?
O2 Rb1 O4 111.02(8) 5_655 6 ?
O2 Rb1 O4 152.33(8) 2_655 6 ?
O4 Rb1 O4 90.37(11) . 6 ?
O2 Rb1 O3 80.32(8) 5_655 6 ?
O2 Rb1 O3 111.01(8) 2_655 6 ?
O4 Rb1 O3 106.39(8) . 6 ?
O4 Rb1 O3 43.59(7) 6 6 ?
O2 Rb1 O3 111.01(8) 5_655 . ?
O2 Rb1 O3 80.32(8) 2_655 . ?
O4 Rb1 O3 43.59(7) . . ?
O4 Rb1 O3 106.39(8) 6 . ?
O3 Rb1 O3 90.35(11) 6 . ?
O2 Rb1 O1 90.34(8) 5_655 4_645 ?
O2 Rb1 O1 106.33(8) 2_655 4_645 ?
O4 Rb1 O1 111.07(8) . 4_645 ?
O4 Rb1 O1 80.42(8) 6 4_645 ?
O3 Rb1 O1 111.10(8) 6 4_645 ?
O3 Rb1 O1 152.34(8) . 4_645 ?
O2 Rb1 O1 106.33(8) 5_655 7_655 ?
O2 Rb1 O1 90.34(8) 2_655 7_655 ?
O4 Rb1 O1 80.42(8) . 7_655 ?
O4 Rb1 O1 111.07(8) 6 7_655 ?
O3 Rb1 O1 152.35(8) 6 7_655 ?
O3 Rb1 O1 111.10(8) . 7_655 ?
O1 Rb1 O1 43.51(11) 4_645 7_655 ?
O2 Rb1 C2 21.80(6) 5_655 5_655 ?
O2 Rb1 C2 21.80(6) 2_655 5_655 ?
O4 Rb1 C2 132.19(6) . 5_655 ?
O4 Rb1 C2 132.19(6) 6 5_655 ?
O3 Rb1 C2 96.16(9) 6 5_655 ?
O3 Rb1 C2 96.16(9) . 5_655 ?
O1 Rb1 C2 98.52(11) 4_645 5_655 ?
O1 Rb1 C2 98.52(11) 7_655 5_655 ?
O2 Rb1 C1 98.56(11) 5_655 7_655 ?
O2 Rb1 C1 98.56(11) 2_655 7_655 ?
O4 Rb1 C1 96.22(9) . 7_655 ?
O4 Rb1 C1 96.22(9) 6 7_655 ?
O3 Rb1 C1 132.22(6) 6 7_655 ?
O3 Rb1 C1 132.22(6) . 7_655 ?
O1 Rb1 C1 21.76(5) 4_645 7_655 ?
O1 Rb1 C1 21.76(5) 7_655 7_655 ?
C2 Rb1 C1 98.82(14) 5_655 7_655 ?
O2 Rb1 C3 96.12(8) 5_655 6 ?
O2 Rb1 C3 132.18(9) 2_655 6 ?
O4 Rb1 C3 98.65(9) . 6 ?
O4 Rb1 C3 21.77(8) 6 6 ?
O3 Rb1 C3 21.83(8) 6 6 ?
O3 Rb1 C3 98.66(9) . 6 ?
O1 Rb1 C3 96.17(8) 4_645 6 ?
O1 Rb1 C3 132.17(9) 7_655 6 ?
C2 Rb1 C3 114.99(8) 5_655 6 ?
C1 Rb1 C3 114.99(8) 7_655 6 ?
O2 Rb1 C3 132.18(9) 5_655 . ?
O2 Rb1 C3 96.12(8) 2_655 . ?
O4 Rb1 C3 21.77(8) . . ?
O4 Rb1 C3 98.65(9) 6 . ?
O3 Rb1 C3 98.67(9) 6 . ?
O3 Rb1 C3 21.83(8) . . ?
O1 Rb1 C3 132.17(9) 4_645 . ?
O1 Rb1 C3 96.17(8) 7_655 . ?
C2 Rb1 C3 114.99(9) 5_655 . ?
C1 Rb1 C3 114.99(8) 7_655 . ?
C3 Rb1 C3 99.03(13) 6 . ?
Cu2 Br1 Cu4 69.22(3) . . ?
Cu2 Br1 Cu2 76.58(3) . 7_656 ?
Cu4 Br1 Cu2 114.51(3) . 7_656 ?
Cu2 Br1 Cu3 114.58(3) . 3_445 ?
Cu4 Br1 Cu3 76.49(3) . 3_445 ?
Cu2 Br1 Cu3 69.59(3) 7_656 3_445 ?
Cu2 Br1 Cu1 122.57(3) . . ?
Cu4 Br1 Cu1 122.69(2) . . ?
Cu2 Br1 Cu1 122.80(3) 7_656 . ?
Cu3 Br1 Cu1 122.85(2) 3_445 . ?
Cu4 Br2 Cu4 64.28(5) 5_666 . ?
Cu4 Br2 Cu2 103.28(3) 5_666 . ?
Cu4 Br2 Cu2 70.53(2) . . ?
Cu4 Br2 Cu2 70.53(2) 5_666 6_565 ?
Cu4 Br2 Cu2 103.28(3) . 6_565 ?
Cu2 Br2 Cu2 63.91(4) . 6_565 ?
Cu3 Br3 Cu3 63.64(5) . 5_766 ?
Cu3 Br3 Cu2 71.00(3) . 6_565 ?
Cu3 Br3 Cu2 103.42(3) 5_766 6_565 ?
Cu3 Br3 Cu2 103.42(3) . . ?
Cu3 Br3 Cu2 71.00(3) 5_766 . ?
Cu2 Br3 Cu2 63.86(4) 6_565 . ?
O4 Cu1 O3 161.89(12) 8_455 . ?
O4 Cu1 O1 88.48(12) 8_455 . ?
O3 Cu1 O1 88.67(12) . . ?
O4 Cu1 O2 88.66(12) 8_455 . ?
O3 Cu1 O2 88.53(12) . . ?
O1 Cu1 O2 161.93(13) . . ?
O4 Cu1 Br1 98.99(9) 8_455 . ?
O3 Cu1 Br1 99.13(9) . . ?
O1 Cu1 Br1 99.14(9) . . ?
O2 Cu1 Br1 98.93(9) . . ?
Br2 Cu2 Br3 116.12(3) . . ?
Br2 Cu2 Br1 109.75(3) . . ?
Br3 Cu2 Br1 108.89(4) . . ?
Br2 Cu2 Br1 108.70(4) . 7_656 ?
Br3 Cu2 Br1 109.21(3) . 7_656 ?
Br1 Cu2 Br1 103.41(3) . 7_656 ?
Br2 Cu2 Cu2 58.05(2) . 6_565 ?
Br3 Cu2 Cu2 58.07(2) . 6_565 ?
Br1 Cu2 Cu2 128.51(2) . 6_565 ?
Br1 Cu2 Cu2 128.08(2) 7_656 6_565 ?
Br2 Cu2 Cu4 54.72(3) . . ?
Br3 Cu2 Cu4 125.65(4) . . ?
Br1 Cu2 Cu4 55.48(3) . . ?
Br1 Cu2 Cu4 124.73(4) 7_656 . ?
Cu2 Cu2 Cu4 90.12(3) 6_565 . ?
Br2 Cu2 Cu3 125.20(4) . 5_766 ?
Br3 Cu2 Cu3 54.43(2) . 5_766 ?
Br1 Cu2 Cu3 124.59(4) . 5_766 ?
Br1 Cu2 Cu3 55.21(3) 7_656 5_766 ?
Cu2 Cu2 Cu3 89.88(3) 6_565 5_766 ?
Cu4 Cu2 Cu3 179.89(4) . 5_766 ?
Br3 Cu3 Br3 116.36(5) . 5_766 ?
Br3 Cu3 Br1 109.332(16) . 4_656 ?
Br3 Cu3 Br1 108.774(17) 5_766 4_656 ?
Br3 Cu3 Br1 108.774(17) . 3 ?
Br3 Cu3 Br1 109.332(17) 5_766 3 ?
Br1 Cu3 Br1 103.49(5) 4_656 3 ?
Br3 Cu3 Cu3 58.18(2) . 5_766 ?
Br3 Cu3 Cu3 58.18(2) 5_766 5_766 ?
Br1 Cu3 Cu3 128.26(2) 4_656 5_766 ?
Br1 Cu3 Cu3 128.26(2) 3 5_766 ?
Br3 Cu3 Cu2 125.59(3) . 5_766 ?
Br3 Cu3 Cu2 54.57(2) 5_766 5_766 ?
Br1 Cu3 Cu2 124.61(4) 4_656 5_766 ?
Br1 Cu3 Cu2 55.20(2) 3 5_766 ?
Cu3 Cu3 Cu2 90.12(3) 5_766 5_766 ?
Br3 Cu3 Cu2 54.57(2) . 6_565 ?
Br3 Cu3 Cu2 125.59(3) 5_766 6_565 ?
Br1 Cu3 Cu2 55.20(2) 4_656 6_565 ?
Br1 Cu3 Cu2 124.61(3) 3 6_565 ?
Cu3 Cu3 Cu2 90.12(3) 5_766 6_565 ?
Cu2 Cu3 Cu2 179.75(6) 5_766 6_565 ?
Br2 Cu4 Br2 115.72(5) 5_666 . ?
Br2 Cu4 Br1 109.622(16) 5_666 2_656 ?
Br2 Cu4 Br1 108.824(17) . 2_656 ?
Br2 Cu4 Br1 108.823(17) 5_666 . ?
Br2 Cu4 Br1 109.622(16) . . ?
Br1 Cu4 Br1 103.53(5) 2_656 . ?
Br2 Cu4 Cu4 57.86(2) 5_666 5_666 ?
Br2 Cu4 Cu4 57.86(2) . 5_666 ?
Br1 Cu4 Cu4 128.24(2) 2_656 5_666 ?
Br1 Cu4 Cu4 128.24(2) . 5_666 ?
Br2 Cu4 Cu2 125.08(3) 5_666 . ?
Br2 Cu4 Cu2 54.76(2) . . ?
Br1 Cu4 Cu2 124.88(3) 2_656 . ?
Br1 Cu4 Cu2 55.30(2) . . ?
Cu4 Cu4 Cu2 89.88(3) 5_666 . ?
Br2 Cu4 Cu2 54.76(2) 5_666 2_656 ?
Br2 Cu4 Cu2 125.08(3) . 2_656 ?
Br1 Cu4 Cu2 55.30(2) 2_656 2_656 ?
Br1 Cu4 Cu2 124.88(3) . 2_656 ?
Cu4 Cu4 Cu2 89.88(3) 5_666 2_656 ?
Cu2 Cu4 Cu2 179.76(6) . 2_656 ?
C1 O1 Cu1 126.8(3) . . ?
C1 O1 Rb1 97.4(3) . 7_655 ?
Cu1 O1 Rb1 135.07(13) . 7_655 ?
C2 O2 Cu1 126.7(3) . . ?
C2 O2 Rb1 97.4(3) . 5_655 ?
Cu1 O2 Rb1 135.18(13) . 5_655 ?
C3 O3 Cu1 126.2(3) . . ?
C3 O3 Rb1 97.7(2) . . ?
Cu1 O3 Rb1 135.30(13) . . ?
C3 O4 Cu1 126.2(3) . 8 ?
C3 O4 Rb1 97.8(2) . . ?
Cu1 O4 Rb1 135.15(13) 8 . ?
O1 C1 O1 121.6(5) 6_565 . ?
O1 C1 Rb1 60.8(3) 6_565 7_655 ?
O1 C1 Rb1 60.8(3) . 7_655 ?
O1 C1 H1 119.2 6_565 . ?
O1 C1 H1 119.2 . . ?
Rb1 C1 H1 178.4 7_655 . ?
O2 C2 O2 121.5(5) . 6 ?
O2 C2 Rb1 60.8(3) . 5_655 ?
O2 C2 Rb1 60.8(3) 6 5_655 ?
O2 C2 H2 119.2 . . ?
O2 C2 H2 119.2 6 . ?
Rb1 C2 H2 178.2 5_655 . ?
O4 C3 O3 120.9(4) . . ?
O4 C3 Rb1 60.4(2) . . ?
O3 C3 Rb1 60.5(2) . . ?
O4 C3 H3 119.6 . . ?
O3 C3 H3 119.6 . . ?
Rb1 C3 H3 178.7 . . ?
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
Rb1 O2 2.951(3) 5_655 ?
Rb1 O2 2.951(3) 2_655 ?
Rb1 O4 2.956(3) . ?
Rb1 O4 2.956(3) 6 ?
Rb1 O3 2.957(3) 6 ?
Rb1 O3 2.957(3) . ?
Rb1 O1 2.958(3) 4_645 ?
Rb1 O1 2.958(3) 7_655 ?
Rb1 C2 3.353(6) 5_655 ?
Rb1 C1 3.359(6) 7_655 ?
Rb1 C3 3.368(4) 6 ?
Rb1 C3 3.368(4) . ?
Br1 Cu2 2.5083(9) . ?
Br1 Cu4 2.5136(8) . ?
Br1 Cu2 2.5139(9) 7_656 ?
Br1 Cu3 2.5142(8) 3_445 ?
Br1 Cu1 2.6998(7) . ?
Br2 Cu4 2.4695(8) 5_666 ?
Br2 Cu4 2.4695(8) . ?
Br2 Cu2 2.4709(10) . ?
Br2 Cu2 2.4709(10) 6_565 ?
Br3 Cu3 2.4685(8) . ?
Br3 Cu3 2.4685(8) 5_766 ?
Br3 Cu2 2.4726(10) 6_565 ?
Br3 Cu2 2.4727(10) . ?
Cu1 O4 1.947(3) 8_455 ?
Cu1 O3 1.947(3) . ?
Cu1 O1 1.950(3) . ?
Cu1 O2 1.951(3) . ?
Cu2 Cu2 2.6154(16) 6_565 ?
Cu2 Cu4 2.8522(9) . ?
Cu2 Cu3 2.8694(9) 5_766 ?
Cu3 Cu3 2.603(2) 5_766 ?
Cu4 Cu4 2.627(2) 5_666 ?
O1 C1 1.256(4) . ?
O2 C2 1.256(4) . ?
O3 C3 1.264(5) . ?
O4 C3 1.261(5) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
