#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:03:07 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179047 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/09/4300947.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_4300947
loop_
_publ_author_name
'Zdenek Spichal'
'Marek Necas'
'Jiri Pinkas'
_publ_section_title
;

From Parquets to Bricks: A Series of Lanthanide Coordination Polymers

with Bis(diphenylphosphino)ethane Dioxide

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2074
_journal_page_last               2080
_journal_paper_doi               10.1021/ic048826f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C40.75 H36 Cl3 Nd O4.75 P3'
_chemical_formula_weight         945.20
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.09(7)
_cell_angle_beta                 96.71(7)
_cell_angle_gamma                116.24(8)
_cell_formula_units_Z            2
_cell_length_a                   13.049(11)
_cell_length_b                   13.874(11)
_cell_length_c                   15.028(12)
_cell_measurement_temperature    120(2)
_cell_volume                     2252(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19714
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.5900
_exptl_absorpt_correction_T_min  0.5259
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             949
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0448P)²+0.3331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                7031
_reflns_number_total             7839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048826fsi20040825_065511_02.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2252(3)
_cod_database_code               4300947
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.771946(14) 0.511267(15) 0.732793(12) 0.01588(8) Uani 1 1 d . . .
P1 P 0.86058(7) 0.34789(7) 0.87211(6) 0.01373(17) Uani 1 1 d . . .
P3 P 1.06358(7) 0.62401(7) 0.65189(6) 0.01593(18) Uani 1 1 d . . .
P2 P 0.65392(7) 0.66456(7) 0.60879(6) 0.01380(17) Uani 1 1 d . . .
Cl3 Cl 0.55970(8) 0.44328(9) 0.77348(7) 0.0347(2) Uani 1 1 d . . .
Cl2 Cl 0.89940(7) 0.70280(8) 0.90368(6) 0.02605(19) Uani 1 1 d . . .
Cl1 Cl 0.67852(7) 0.32517(7) 0.55731(6) 0.02192(18) Uani 1 1 d . . .
O1 O 0.82186(19) 0.40622(18) 0.81312(15) 0.0179(5) Uani 1 1 d . . .
O2 O 0.72455(19) 0.62176(19) 0.65928(15) 0.0205(5) Uani 1 1 d . . .
O3 O 0.95000(19) 0.57861(19) 0.68306(15) 0.0197(5) Uani 1 1 d . . .
C3F C 1.2807(4) 0.9633(3) 0.6814(3) 0.0369(10) Uani 1 1 d . . .
H3FA H 1.3371 1.0047 0.6524 0.044 Uiso 1 1 calc R . .
C5F C 1.1704(4) 0.9640(3) 0.8018(3) 0.0326(9) Uani 1 1 d . . .
H5FA H 1.1529 1.0057 0.8537 0.039 Uiso 1 1 calc R . .
C4F C 1.2533(4) 1.0231(3) 0.7581(3) 0.0373(10) Uani 1 1 d . . .
H4FA H 1.2918 1.1050 0.7807 0.045 Uiso 1 1 calc R . .
C4D C 0.8482(4) 0.8199(3) 0.4031(3) 0.0395(10) Uani 1 1 d . . .
H4DA H 0.8897 0.8540 0.3624 0.047 Uiso 1 1 calc R . .
C5B C 0.6956(3) 0.2017(3) 1.0565(2) 0.0268(8) Uani 1 1 d . . .
H5BA H 0.7141 0.1769 1.1060 0.032 Uiso 1 1 calc R . .
C1 C 1.0031(3) 0.4496(3) 0.9625(2) 0.0145(7) Uani 1 1 d . . .
H1A H 1.0266 0.4080 0.9969 0.017 Uiso 1 1 calc R . .
H1B H 1.0646 0.4827 0.9301 0.017 Uiso 1 1 calc R . .
C6D C 0.8472(3) 0.7515(3) 0.5358(3) 0.0256(8) Uani 1 1 d . . .
H6DA H 0.8871 0.7386 0.5844 0.031 Uiso 1 1 calc R . .
C6E C 1.1103(3) 0.4823(3) 0.7303(3) 0.0259(8) Uani 1 1 d . . .
H6EA H 1.0278 0.4455 0.7258 0.031 Uiso 1 1 calc R . .
C5D C 0.9080(3) 0.8011(3) 0.4749(3) 0.0353(9) Uani 1 1 d . . .
H5DA H 0.9892 0.8220 0.4822 0.042 Uiso 1 1 calc R . .
C2 C 0.5016(3) 0.5489(3) 0.5418(2) 0.0158(7) Uani 1 1 d . . .
H2A H 0.4611 0.5159 0.5865 0.019 Uiso 1 1 calc R . .
H2B H 0.4576 0.5818 0.5151 0.019 Uiso 1 1 calc R . .
C2A C 0.8202(3) 0.1898(3) 0.6917(2) 0.0238(8) Uani 1 1 d . . .
H2AA H 0.7820 0.2256 0.6677 0.029 Uiso 1 1 calc R . .
C1B C 0.7526(3) 0.2873(3) 0.9357(2) 0.0187(7) Uani 1 1 d . . .
C4B C 0.5829(3) 0.1888(3) 1.0293(3) 0.0352(9) Uani 1 1 d . . .
H4BA H 0.5251 0.1553 1.0606 0.042 Uiso 1 1 calc R . .
C3C C 0.5762(3) 0.9218(3) 0.7329(3) 0.0302(8) Uani 1 1 d . . .
H3CA H 0.5357 0.9575 0.7120 0.036 Uiso 1 1 calc R . .
C5A C 0.9331(3) 0.0832(3) 0.7635(3) 0.0299(8) Uani 1 1 d . . .
H5AA H 0.9712 0.0472 0.7873 0.036 Uiso 1 1 calc R . .
C1C C 0.6434(3) 0.7790(3) 0.6956(2) 0.0170(7) Uani 1 1 d . . .
C6C C 0.6974(3) 0.8159(3) 0.7953(2) 0.0257(8) Uani 1 1 d . . .
H6CA H 0.7386 0.7811 0.8167 0.031 Uiso 1 1 calc R . .
C4A C 0.8790(3) 0.0428(3) 0.6639(3) 0.0291(8) Uani 1 1 d . . .
H4AA H 0.8800 -0.0212 0.6207 0.035 Uiso 1 1 calc R . .
C1A C 0.8738(3) 0.2307(3) 0.7922(2) 0.0167(7) Uani 1 1 d . . .
C6B C 0.7815(3) 0.2512(3) 1.0104(2) 0.0212(7) Uani 1 1 d . . .
H6BA H 0.8585 0.2607 1.0290 0.025 Uiso 1 1 calc R . .
C2D C 0.6667(3) 0.7394(3) 0.4516(2) 0.0246(8) Uani 1 1 d . . .
H2DA H 0.5855 0.7187 0.4439 0.030 Uiso 1 1 calc R . .
C6F C 1.1131(3) 0.8430(3) 0.7688(2) 0.0247(8) Uani 1 1 d . . .
H6FA H 1.0565 0.8024 0.7981 0.030 Uiso 1 1 calc R . .
C2E C 1.2830(3) 0.6294(3) 0.7059(2) 0.0234(8) Uani 1 1 d . . .
H2EA H 1.3178 0.6922 0.6847 0.028 Uiso 1 1 calc R . .
C2C C 0.5831(3) 0.8328(3) 0.6651(3) 0.0245(8) Uani 1 1 d . . .
H2CA H 0.5470 0.8088 0.5984 0.029 Uiso 1 1 calc R . .
C3D C 0.7287(4) 0.7890(3) 0.3908(3) 0.0353(9) Uani 1 1 d . . .
H3DA H 0.6891 0.8013 0.3415 0.042 Uiso 1 1 calc R . .
C2B C 0.6392(3) 0.2745(3) 0.9088(3) 0.0303(9) Uani 1 1 d . . .
H2BA H 0.6200 0.2990 0.8593 0.036 Uiso 1 1 calc R . .
C1D C 0.7267(3) 0.7210(3) 0.5241(2) 0.0181(7) Uani 1 1 d . . .
C6A C 0.9302(3) 0.1773(3) 0.8275(3) 0.0242(8) Uani 1 1 d . . .
H6AA H 0.9664 0.2047 0.8947 0.029 Uiso 1 1 calc R . .
C3A C 0.8237(3) 0.0969(3) 0.6281(3) 0.0298(8) Uani 1 1 d . . .
H3AA H 0.7887 0.0702 0.5608 0.036 Uiso 1 1 calc R . .
C1F C 1.1402(3) 0.7812(3) 0.6911(2) 0.0203(7) Uani 1 1 d . . .
C3E C 1.3538(3) 0.5884(3) 0.7429(3) 0.0280(8) Uani 1 1 d . . .
H3EA H 1.4363 0.6247 0.7473 0.034 Uiso 1 1 calc R . .
C1E C 1.1612(3) 0.5773(3) 0.7005(2) 0.0178(7) Uani 1 1 d . . .
C5E C 1.1818(3) 0.4421(4) 0.7666(3) 0.0342(9) Uani 1 1 d . . .
H5EA H 1.1474 0.3787 0.7870 0.041 Uiso 1 1 calc R . .
C2F C 1.2246(3) 0.8424(3) 0.6479(3) 0.0285(8) Uani 1 1 d . . .
H2FA H 1.2431 0.8016 0.5962 0.034 Uiso 1 1 calc R . .
C5C C 0.6897(3) 0.9051(3) 0.8625(3) 0.0336(9) Uani 1 1 d . . .
H5CA H 0.7255 0.9296 0.9293 0.040 Uiso 1 1 calc R . .
C3B C 0.5539(3) 0.2248(4) 0.9562(3) 0.0409(11) Uani 1 1 d . . .
H3BA H 0.4769 0.2157 0.9386 0.049 Uiso 1 1 calc R . .
C4E C 1.3038(3) 0.4956(4) 0.7728(3) 0.0319(9) Uani 1 1 d . . .
H4EA H 1.3519 0.4684 0.7972 0.038 Uiso 1 1 calc R . .
C4C C 0.6296(3) 0.9575(3) 0.8316(3) 0.0300(9) Uani 1 1 d . . .
H4CA H 0.6249 1.0173 0.8774 0.036 Uiso 1 1 calc R . .
C3 C 1.0328(3) 0.5674(3) 0.5206(2) 0.0179(7) Uani 1 1 d . . .
H3A H 0.9830 0.5940 0.4918 0.021 Uiso 1 1 calc R . .
H3B H 1.1085 0.5978 0.5029 0.021 Uiso 1 1 calc R . .
C100 C 0.4976(13) 0.0087(12) 0.5136(9) 0.043(2) Uiso 0.50 1 d P . .
O100 O 0.4926(7) 0.0928(6) 0.5866(5) 0.072(2) Uiso 0.50 1 d P . .
C200 C 0.3441(7) 0.3593(6) 0.9588(4) 0.083(2) Uani 1 1 d . . .
O200 O 0.2595(6) 0.2429(5) 0.9518(5) 0.093(3) Uani 0.665(8) 1 d P A 1
O201 O 0.3595(9) 0.3141(9) 0.8729(8) 0.062(4) Uani 0.335(8) 1 d P A 2
C300 C 1.004(3) 1.000(3) 0.987(2) 0.056(6) Uiso 0.25 1 d P . .
O300 O 1.1036(10) 1.0897(10) 0.9731(8) 0.043(3) Uiso 0.25 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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 Nd1 O1 177.60(7) . . ?
O2 Nd1 O3 86.43(10) . . ?
O1 Nd1 O3 94.13(10) . . ?
O2 Nd1 Cl3 86.87(9) . . ?
O1 Nd1 Cl3 92.65(9) . . ?
O3 Nd1 Cl3 173.01(6) . . ?
O2 Nd1 Cl2 90.62(10) . . ?
O1 Nd1 Cl2 87.09(9) . . ?
O3 Nd1 Cl2 87.02(12) . . ?
Cl3 Nd1 Cl2 95.04(11) . . ?
O2 Nd1 Cl1 91.63(9) . . ?
O1 Nd1 Cl1 90.74(9) . . ?
O3 Nd1 Cl1 84.50(12) . . ?
Cl3 Nd1 Cl1 93.70(11) . . ?
Cl2 Nd1 Cl1 171.08(3) . . ?
O1 P1 C1B 111.20(15) . . ?
O1 P1 C1 111.79(15) . . ?
C1B P1 C1 107.14(17) . . ?
O1 P1 C1A 109.77(15) . . ?
C1B P1 C1A 108.23(16) . . ?
C1 P1 C1A 108.58(17) . . ?
O3 P3 C1F 111.25(16) . . ?
O3 P3 C3 111.57(17) . . ?
C1F P3 C3 106.77(17) . . ?
O3 P3 C1E 109.70(15) . . ?
C1F P3 C1E 110.34(18) . . ?
C3 P3 C1E 107.10(16) . . ?
O2 P2 C1D 109.86(15) . . ?
O2 P2 C1C 111.19(16) . . ?
C1D P2 C1C 108.49(16) . . ?
O2 P2 C2 112.07(16) . . ?
C1D P2 C2 108.04(17) . . ?
C1C P2 C2 107.05(17) . . ?
P1 O1 Nd1 175.24(14) . . ?
P2 O2 Nd1 161.82(14) . . ?
P3 O3 Nd1 178.78(14) . . ?
C2F C3F C4F 119.8(4) . . ?
C4F C5F C6F 119.8(4) . . ?
C5F C4F C3F 121.1(4) . . ?
C3D C4D C5D 120.9(3) . . ?
C4B C5B C6B 119.8(3) . . ?
C1 C1 P1 111.6(3) 2_767 . ?
C5D C6D C1D 119.5(3) . . ?
C5E C6E C1E 120.1(3) . . ?
C6D C5D C4D 119.8(4) . . ?
C2 C2 P2 112.1(3) 2_666 . ?
C3A C2A C1A 120.1(3) . . ?
C2B C1B C6B 120.3(3) . . ?
C2B C1B P1 118.9(3) . . ?
C6B C1B P1 120.7(3) . . ?
C5B C4B C3B 120.9(3) . . ?
C4C C3C C2C 119.8(3) . . ?
C6A C5A C4A 119.7(3) . . ?
C2C C1C C6C 119.2(3) . . ?
C2C C1C P2 121.2(3) . . ?
C6C C1C P2 119.6(3) . . ?
C5C C6C C1C 119.6(3) . . ?
C3A C4A C5A 120.4(3) . . ?
C6A C1A C2A 119.8(3) . . ?
C6A C1A P1 122.1(3) . . ?
C2A C1A P1 118.0(3) . . ?
C5B C6B C1B 119.7(3) . . ?
C3D C2D C1D 119.3(3) . . ?
C5F C6F C1F 119.7(3) . . ?
C1E C2E C3E 120.0(3) . . ?
C3C C2C C1C 120.6(3) . . ?
C4D C3D C2D 119.9(4) . . ?
C1B C2B C3B 119.3(3) . . ?
C6D C1D C2D 120.5(3) . . ?
C6D C1D P2 118.0(2) . . ?
C2D C1D P2 121.4(3) . . ?
C1A C6A C5A 120.1(3) . . ?
C2A C3A C4A 119.9(3) . . ?
C2F C1F C6F 119.8(3) . . ?
C2F C1F P3 122.5(3) . . ?
C6F C1F P3 117.7(3) . . ?
C4E C3E C2E 120.7(3) . . ?
C2E C1E C6E 119.2(3) . . ?
C2E C1E P3 122.5(3) . . ?
C6E C1E P3 118.2(2) . . ?
C4E C5E C6E 120.3(3) . . ?
C3F C2F C1F 119.8(4) . . ?
C4C C5C C6C 120.7(3) . . ?
C4B C3B C2B 120.0(3) . . ?
C3E C4E C5E 119.7(3) . . ?
C5C C4C C3C 120.1(3) . . ?
C3 C3 P3 111.0(3) 2_766 . ?
C100 C100 O100 161(4) 2_656 . ?
C100 C100 O100 15(3) 2_656 2_656 ?
O100 C100 O100 175.4(10) . 2_656 ?
C100 O100 C100 4.6(10) . 2_656 ?
O201 C200 O200 89.9(6) . . ?
C300 C300 O300 127(10) 2_777 . ?
C300 C300 O300 42(10) 2_777 2_777 ?
O300 C300 O300 169(2) . 2_777 ?
C300 O300 C300 11(2) . 2_777 ?
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
Nd1 O2 2.360(3) . ?
Nd1 O1 2.374(3) . ?
Nd1 O3 2.388(3) . ?
Nd1 Cl3 2.709(3) . ?
Nd1 Cl2 2.781(4) . ?
Nd1 Cl1 2.793(4) . ?
P1 O1 1.533(2) . ?
P1 C1B 1.822(4) . ?
P1 C1 1.823(4) . ?
P1 C1A 1.825(4) . ?
P3 O3 1.521(3) . ?
P3 C1F 1.824(4) . ?
P3 C3 1.829(4) . ?
P3 C1E 1.831(3) . ?
P2 O2 1.532(2) . ?
P2 C1D 1.820(3) . ?
P2 C1C 1.824(4) . ?
P2 C2 1.832(4) . ?
C3F C2F 1.400(5) . ?
C3F C4F 1.405(6) . ?
C5F C4F 1.398(6) . ?
C5F C6F 1.401(5) . ?
C4D C3D 1.395(6) . ?
C4D C5D 1.406(6) . ?
C5B C4B 1.396(5) . ?
C5B C6B 1.404(5) . ?
C1 C1 1.575(6) 2_767 ?
C6D C5D 1.406(5) . ?
C6D C1D 1.411(5) . ?
C6E C5E 1.411(5) . ?
C6E C1E 1.414(5) . ?
C2 C2 1.554(6) 2_666 ?
C2A C3A 1.399(5) . ?
C2A C1A 1.421(5) . ?
C1B C2B 1.405(5) . ?
C1B C6B 1.426(4) . ?
C4B C3B 1.405(5) . ?
C3C C4C 1.405(5) . ?
C3C C2C 1.412(5) . ?
C5A C6A 1.409(5) . ?
C5A C4A 1.412(5) . ?
C1C C2C 1.418(5) . ?
C1C C6C 1.419(5) . ?
C6C C5C 1.415(5) . ?
C4A C3A 1.409(5) . ?
C1A C6A 1.408(5) . ?
C2D C3D 1.412(5) . ?
C2D C1D 1.413(5) . ?
C6F C1F 1.426(5) . ?
C2E C1E 1.407(5) . ?
C2E C3E 1.416(5) . ?
C2B C3B 1.415(5) . ?
C1F C2F 1.415(5) . ?
C3E C4E 1.390(5) . ?
C5E C4E 1.406(5) . ?
C5C C4C 1.403(5) . ?
C3 C3 1.560(6) 2_766 ?
C100 C100 0.44(2) 2_656 ?
C100 O100 1.394(13) . ?
C100 O100 1.815(15) 2_656 ?
O100 C100 1.815(15) 2_656 ?
C200 O201 1.351(11) . ?
C200 O200 1.463(9) . ?
C300 C300 0.40(6) 2_777 ?
C300 O300 1.44(3) . ?
C300 O300 1.71(3) 2_777 ?
O300 C300 1.71(3) 2_777 ?
