#------------------------------------------------------------------------------
#$Date: 2022-06-07 01:57:21 +0300 (Tue, 07 Jun 2022) $
#$Revision: 275844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710409.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_7710409
loop_
_publ_author_name
'Mączka, Mirosław'
'Gągor, Anna'
'Stefańska, Dagmara'
'Zaręba, Jan K.'
'Pikul, Adam'
_publ_section_title
;
 Structural, magnetic and photoluminescence properties of new hybrid
 hypophosphites: discovery of the first noncentrosymmetric and two
 cobalt-based members
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01212J
_journal_year                    2022
_chemical_formula_moiety         'Cd2 H12 O12 P6, 2(C3 H5 N2)'
_chemical_formula_sum            'C6 H22 Cd2 N4 O12 P6'
_chemical_formula_weight         752.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-02-17
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-05-20 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.082(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8832(3)
_cell_length_b                   12.8778(3)
_cell_length_c                   18.6407(7)
_cell_measurement_reflns_used    8346
_cell_measurement_temperature    297.5(8)
_cell_measurement_theta_max      29.1320
_cell_measurement_theta_min      3.2970
_cell_volume                     2370.91(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.5(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0455515000
_diffrn_orient_matrix_UB_12      -0.0348001000
_diffrn_orient_matrix_UB_13      -0.0160696000
_diffrn_orient_matrix_UB_21      -0.0287387000
_diffrn_orient_matrix_UB_22      -0.0419465000
_diffrn_orient_matrix_UB_23      0.0188595000
_diffrn_orient_matrix_UB_31      -0.0474866000
_diffrn_orient_matrix_UB_32      -0.0080050000
_diffrn_orient_matrix_UB_33      -0.0289122000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18612
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.599
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00172(7)
_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   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0237P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3609
_reflns_number_total             4207
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01212j2.cif
_cod_data_source_block           ImCdPO2H2-rt
_cod_database_code               7710409
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H,H,H,H,H,H,H,H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N8(H8), N6(H6), N3(H3), N1(H1), C2(H2), C9(H9), C7(H7), C10(H10), C4(H4),
 C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cd1 Cd 0.29840(2) 0.23358(2) 0.60661(2) 0.01973(8) Uani 1 1 d . . . . .
Cd2 Cd 0.21324(2) 0.75244(2) 0.64842(2) 0.01936(7) Uani 1 1 d . . . . .
P1 P 0.47913(8) 0.26642(6) 0.76414(4) 0.0257(2) Uani 1 1 d . . . . .
P2 P 0.15148(9) -0.00272(6) 0.58760(5) 0.0302(2) Uani 1 1 d . . . . .
P3 P 0.00954(9) 0.28496(7) 0.49883(5) 0.0311(2) Uani 1 1 d . . . . .
P4 P 0.25064(9) 0.49705(6) 0.62178(5) 0.0351(2) Uani 1 1 d . . . . .
P5 P 0.58977(9) 0.26386(7) 0.50653(5) 0.0329(2) Uani 1 1 d . . . . .
P6 P 0.00303(11) 0.27504(8) 0.71358(5) 0.0420(3) Uani 1 1 d . . . . .
O2 O 0.4591(2) 0.20413(17) 0.69686(11) 0.0366(6) Uani 1 1 d . . . . .
O1 O 0.6143(2) 0.31616(16) 0.77811(12) 0.0350(6) Uani 1 1 d . . . . .
O3 O 0.1264(2) -0.08475(16) 0.64232(12) 0.0388(6) Uani 1 1 d . . . . .
O5 O -0.0349(2) 0.30809(19) 0.42307(11) 0.0398(6) Uani 1 1 d . . . . .
O9 O 0.6710(2) 0.21036(19) 0.45208(13) 0.0450(6) Uani 1 1 d . . . . .
O7 O 0.3075(2) 0.59295(15) 0.65460(12) 0.0374(6) Uani 1 1 d . . . . .
O4 O 0.2768(2) 0.05996(16) 0.59610(13) 0.0424(6) Uani 1 1 d . . . . .
O11 O -0.0732(2) 0.20672(18) 0.76208(12) 0.0396(6) Uani 1 1 d . . . . .
N8 N 0.6625(3) -0.0865(2) 0.58386(14) 0.0357(7) Uani 1 1 d . . . . .
H8 H 0.654443 -0.136339 0.553268 0.043 Uiso 1 1 calc R U . . .
O8 O 0.3403(2) 0.40436(16) 0.61923(14) 0.0497(7) Uani 1 1 d . . . . .
N6 N 0.6147(3) 0.0417(2) 0.64938(16) 0.0410(7) Uani 1 1 d . . . . .
H6 H 0.570026 0.090365 0.669366 0.049 Uiso 1 1 calc R U . . .
O10 O 0.4539(2) 0.2196(2) 0.51932(12) 0.0432(7) Uani 1 1 d . . . . .
N3 N 0.8290(3) 0.5929(2) 0.64838(16) 0.0392(7) Uani 1 1 d . . . . .
H3 H 0.893303 0.635028 0.638635 0.047 Uiso 1 1 calc R U . . .
N1 N 0.7085(3) 0.4854(2) 0.70435(16) 0.0394(7) Uani 1 1 d . . . . .
H1 H 0.680322 0.444991 0.737358 0.047 Uiso 1 1 calc R U . . .
O12 O 0.1189(3) 0.2323(2) 0.67810(17) 0.0684(9) Uani 1 1 d . . . . .
O6 O 0.1541(3) 0.2567(2) 0.50995(14) 0.0684(9) Uani 1 1 d . . . . .
C2 C 0.8181(4) 0.5425(3) 0.7090(2) 0.0418(9) Uani 1 1 d . . . . .
H2 H 0.877977 0.546511 0.748504 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7784(3) -0.0601(3) 0.62096(19) 0.0400(9) Uani 1 1 d . . . . .
H9 H 0.862328 -0.092265 0.618276 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5655(3) -0.0241(3) 0.60210(19) 0.0395(9) Uani 1 1 d . . . . .
H7 H 0.476363 -0.026276 0.584372 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7481(4) 0.0207(3) 0.6619(2) 0.0439(9) Uani 1 1 d . . . . .
H10 H 0.807245 0.056126 0.693181 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7226(4) 0.5679(3) 0.60336(19) 0.0430(9) Uani 1 1 d . . . . .
H4 H 0.705992 0.592740 0.557031 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6463(3) 0.5005(3) 0.6388(2) 0.0423(9) Uani 1 1 d . . . . .
H5 H 0.566094 0.469905 0.621828 0.051 Uiso 1 1 calc R U . . .
H1A H 0.389(3) 0.339(2) 0.7624(17) 0.051 Uiso 1 1 d . U . . .
H1B H 0.456(3) 0.211(3) 0.8176(18) 0.051 Uiso 1 1 d . U . . .
H6A H 0.032(3) 0.365(2) 0.7450(17) 0.051 Uiso 1 1 d . U . . .
H6B H -0.076(3) 0.325(3) 0.6682(17) 0.051 Uiso 1 1 d . U . . .
H5A H 0.579(3) 0.364(3) 0.4942(16) 0.051 Uiso 1 1 d . U . . .
H5B H 0.657(3) 0.270(2) 0.5685(18) 0.051 Uiso 1 1 d . U . . .
H2A H 0.045(3) 0.061(2) 0.5870(16) 0.051 Uiso 1 1 d . U . . .
H2B H 0.150(3) -0.045(2) 0.5223(17) 0.051 Uiso 1 1 d . U . . .
H3A H -0.067(3) 0.214(3) 0.5269(17) 0.051 Uiso 1 1 d . U . . .
H3B H -0.017(3) 0.361(3) 0.5367(17) 0.051 Uiso 1 1 d . U . . .
H4A H 0.135(3) 0.475(2) 0.6495(17) 0.051 Uiso 1 1 d . U . . .
H4B H 0.202(3) 0.517(2) 0.5522(17) 0.051 Uiso 1 1 d . 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'
Cd Cd -0.8075 1.2024 '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'
P P 0.1023 0.0942 '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
O4 Cd1 O2 87.75(8) . . ?
O4 Cd1 O10 85.64(8) . . ?
O4 Cd1 O12 88.28(9) . . ?
O4 Cd1 O6 90.38(10) . . ?
O8 Cd1 O2 88.01(9) . . ?
O8 Cd1 O4 174.75(8) . . ?
O8 Cd1 O10 91.46(9) . . ?
O8 Cd1 O12 95.23(9) . . ?
O8 Cd1 O6 93.57(10) . . ?
O10 Cd1 O2 92.48(8) . . ?
O12 Cd1 O2 95.94(10) . . ?
O12 Cd1 O10 169.41(10) . . ?
O12 Cd1 O6 89.14(11) . . ?
O6 Cd1 O2 174.52(9) . . ?
O6 Cd1 O10 82.24(9) . . ?
O1 Cd2 O5 177.98(8) 2_656 3_566 ?
O3 Cd2 O1 88.33(8) 1_565 2_656 ?
O3 Cd2 O5 90.21(9) 1_565 3_566 ?
O3 Cd2 O9 87.98(8) 1_565 3_666 ?
O3 Cd2 O11 92.11(8) 1_565 2_556 ?
O9 Cd2 O1 91.80(9) 3_666 2_656 ?
O9 Cd2 O5 89.54(8) 3_666 3_566 ?
O9 Cd2 O11 171.74(9) 3_666 2_556 ?
O7 Cd2 O1 89.92(7) . 2_656 ?
O7 Cd2 O3 177.85(8) . 1_565 ?
O7 Cd2 O5 91.58(8) . 3_566 ?
O7 Cd2 O9 90.84(9) . 3_666 ?
O7 Cd2 O11 89.32(8) . 2_556 ?
O11 Cd2 O1 96.46(9) 2_556 2_656 ?
O11 Cd2 O5 82.20(8) 2_556 3_566 ?
O2 P1 O1 117.76(14) . . ?
O2 P1 H1A 107.2(14) . . ?
O2 P1 H1B 109.9(15) . . ?
O1 P1 H1A 107.9(14) . . ?
O1 P1 H1B 107.0(15) . . ?
H1A P1 H1B 106(2) . . ?
O3 P2 H2A 106.8(13) . . ?
O3 P2 H2B 109.6(14) . . ?
O4 P2 O3 118.06(15) . . ?
O4 P2 H2A 108.8(13) . . ?
O4 P2 H2B 107.7(13) . . ?
H2A P2 H2B 105.1(19) . . ?
O5 P3 H3A 111.3(14) . . ?
O5 P3 H3B 108.7(14) . . ?
O6 P3 O5 115.47(15) . . ?
O6 P3 H3A 110.0(14) . . ?
O6 P3 H3B 109.7(15) . . ?
H3A P3 H3B 100.6(19) . . ?
O7 P4 O8 117.70(13) . . ?
O7 P4 H4A 110.0(14) . . ?
O7 P4 H4B 110.0(13) . . ?
O8 P4 H4A 111.8(14) . . ?
O8 P4 H4B 108.0(13) . . ?
H4A P4 H4B 97.5(18) . . ?
O9 P5 H5A 112.1(13) . . ?
O9 P5 H5B 110.9(14) . . ?
O10 P5 O9 116.47(14) . . ?
O10 P5 H5A 109.8(14) . . ?
O10 P5 H5B 108.2(14) . . ?
H5A P5 H5B 97.7(18) . . ?
O11 P6 H6A 110.9(14) . . ?
O11 P6 H6B 112.4(14) . . ?
O12 P6 O11 118.58(16) . . ?
O12 P6 H6A 111.6(14) . . ?
O12 P6 H6B 110.9(14) . . ?
H6A P6 H6B 88.4(19) . . ?
P1 O2 Cd1 126.23(12) . . ?
P1 O1 Cd2 126.09(12) . 2_646 ?
P2 O3 Cd2 128.02(13) . 1_545 ?
P3 O5 Cd2 132.15(13) . 3_566 ?
P5 O9 Cd2 139.73(15) . 3_666 ?
P4 O7 Cd2 126.03(12) . . ?
P2 O4 Cd1 128.73(13) . . ?
P6 O11 Cd2 128.75(14) . 2_546 ?
C9 N8 H8 125.5 . . ?
C7 N8 H8 125.5 . . ?
C7 N8 C9 109.1(3) . . ?
P4 O8 Cd1 132.87(14) . . ?
C7 N6 H6 125.6 . . ?
C7 N6 C10 108.9(3) . . ?
C10 N6 H6 125.6 . . ?
P5 O10 Cd1 135.98(14) . . ?
C2 N3 H3 125.4 . . ?
C2 N3 C4 109.1(3) . . ?
C4 N3 H3 125.4 . . ?
C2 N1 H1 125.5 . . ?
C2 N1 C5 108.9(3) . . ?
C5 N1 H1 125.5 . . ?
P6 O12 Cd1 156.37(17) . . ?
P3 O6 Cd1 135.73(18) . . ?
N3 C2 H2 125.8 . . ?
N1 C2 N3 108.4(3) . . ?
N1 C2 H2 125.8 . . ?
N8 C9 H9 126.7 . . ?
C10 C9 N8 106.5(3) . . ?
C10 C9 H9 126.7 . . ?
N8 C7 H7 125.8 . . ?
N6 C7 N8 108.4(3) . . ?
N6 C7 H7 125.8 . . ?
N6 C10 H10 126.5 . . ?
C9 C10 N6 107.1(3) . . ?
C9 C10 H10 126.5 . . ?
N3 C4 H4 126.7 . . ?
C5 C4 N3 106.6(3) . . ?
C5 C4 H4 126.7 . . ?
N1 C5 H5 126.5 . . ?
C4 C5 N1 106.9(3) . . ?
C4 C5 H5 126.5 . . ?
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
Cd1 O2 2.303(2) . ?
Cd1 O4 2.254(2) . ?
Cd1 O8 2.249(2) . ?
Cd1 O10 2.286(2) . ?
Cd1 O12 2.257(3) . ?
Cd1 O6 2.277(2) . ?
Cd2 O1 2.299(2) 2_656 ?
Cd2 O3 2.267(2) 1_565 ?
Cd2 O5 2.307(2) 3_566 ?
Cd2 O9 2.281(2) 3_666 ?
Cd2 O7 2.257(2) . ?
Cd2 O11 2.283(2) 2_556 ?
P1 O2 1.496(2) . ?
P1 O1 1.496(2) . ?
P1 H1A 1.29(3) . ?
P1 H1B 1.25(3) . ?
P2 O3 1.495(2) . ?
P2 O4 1.482(2) . ?
P2 H2A 1.34(3) . ?
P2 H2B 1.33(3) . ?
P3 O5 1.494(2) . ?
P3 O6 1.481(3) . ?
P3 H3A 1.31(3) . ?
P3 H3B 1.24(3) . ?
P4 O7 1.480(2) . ?
P4 O8 1.488(2) . ?
P4 H4A 1.30(3) . ?
P4 H4B 1.39(3) . ?
P5 O9 1.486(2) . ?
P5 O10 1.486(2) . ?
P5 H5A 1.31(3) . ?
P5 H5B 1.32(3) . ?
P6 O11 1.486(2) . ?
P6 O12 1.452(3) . ?
P6 H6A 1.33(3) . ?
P6 H6B 1.30(3) . ?
N8 H8 0.8600 . ?
N8 C9 1.359(4) . ?
N8 C7 1.305(4) . ?
N6 H6 0.8600 . ?
N6 C7 1.304(4) . ?
N6 C10 1.358(4) . ?
N3 H3 0.8600 . ?
N3 C2 1.310(4) . ?
N3 C4 1.361(4) . ?
N1 H1 0.8600 . ?
N1 C2 1.309(4) . ?
N1 C5 1.362(4) . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.331(5) . ?
C7 H7 0.9300 . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.339(4) . ?
C5 H5 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N8 H8 O10 0.86 2.01 2.793(3) 151.7 3_656 yes
N6 H6 O2 0.86 1.91 2.762(3) 169.8 . yes
N3 H3 O5 0.86 1.98 2.781(3) 153.8 3_666 yes
N1 H1 O1 0.86 1.95 2.757(3) 156.5 . yes
C7 H7 O4 0.93 2.28 3.050(4) 139.7 . yes
C5 H5 O8 0.93 2.39 3.276(4) 160.4 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 Cd2 -98.57(18) . . . 2_646 ?
O1 P1 O2 Cd1 -121.16(16) . . . . ?
O3 P2 O4 Cd1 -122.00(17) . . . . ?
O5 P3 O6 Cd1 170.06(19) . . . . ?
O9 P5 O10 Cd1 163.41(19) . . . . ?
O7 P4 O8 Cd1 159.74(17) . . . . ?
O4 P2 O3 Cd2 -81.3(2) . . . 1_545 ?
O11 P6 O12 Cd1 -179.0(5) . . . . ?
N8 C9 C10 N6 0.4(4) . . . . ?
O8 P4 O7 Cd2 167.92(15) . . . . ?
O10 P5 O9 Cd2 127.9(2) . . . 3_666 ?
N3 C4 C5 N1 -0.4(4) . . . . ?
O12 P6 O11 Cd2 159.3(2) . . . 2_546 ?
O6 P3 O5 Cd2 129.1(2) . . . 3_566 ?
C2 N3 C4 C5 0.1(4) . . . . ?
C2 N1 C5 C4 0.6(4) . . . . ?
C9 N8 C7 N6 0.2(4) . . . . ?
C7 N8 C9 C10 -0.4(4) . . . . ?
C7 N6 C10 C9 -0.2(4) . . . . ?
C10 N6 C7 N8 0.0(4) . . . . ?
C4 N3 C2 N1 0.3(4) . . . . ?
C5 N1 C2 N3 -0.6(4) . . . . ?
