#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:50:45 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/17/7121713.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_7121713
loop_
_publ_author_name
'Wang, Peng-Fei'
'Bao, Song-Song'
'Huang, Xin-Da'
'Akutagawa, T.'
'Zheng, Li-Min'
_publ_section_title
;
 Temperature controlled formation of polar copper phosphonates showing
 large dielectric anisotropy and a dehydration-induced switch from
 ferromagnetic to antiferromagnetic interactions.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6276
_journal_page_last               6279
_journal_paper_doi               10.1039/c8cc02819b
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C14 H18 Cu3 O15 P2'
_chemical_formula_sum            'C14 H18 Cu3 O15 P2'
_chemical_formula_weight         678.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-04-05 deposited with the CCDC.
2018-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.344(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.872(2)
_cell_length_b                   9.054(3)
_cell_length_c                   13.255(4)
_cell_measurement_reflns_used    3189
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4642
_cell_measurement_theta_min      2.3497
_cell_volume                     1040.1(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8292
_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         2.745
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_description       sheet-like
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.010(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0256
_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)+(0.0165P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0565
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3838
_reflns_number_total             4645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc02819b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7121713--7121714.cif.'
_cod_original_cell_volume        1040.2(5)
_cod_database_code               7121713
_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   0.736
_shelx_estimated_absorpt_t_max   0.880
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
Cu1 Cu 0.17378(5) 0.87391(9) 0.53897(4) 0.01081(12) Uani 1 1 d . .
Cu2 Cu 0.48661(5) 0.37017(9) 0.69894(4) 0.00953(12) Uani 1 1 d . .
Cu3 Cu 0.75655(5) -0.13031(9) 0.67488(4) 0.01029(12) Uani 1 1 d . .
P1 P 0.44207(13) 0.71171(14) 0.69047(10) 0.0098(3) Uani 1 1 d . .
P2 P 0.80013(14) 0.21419(14) 0.66877(10) 0.0104(3) Uani 1 1 d . .
C1 C 0.4086(5) 0.6960(6) 0.8199(4) 0.0121(11) Uani 1 1 d . .
C2 C 0.4917(6) 0.7807(6) 0.9005(4) 0.0157(12) Uani 1 1 d . .
H2A H 0.5624 0.8501 0.8875 0.019 Uiso 1 1 calc R U
C3 C 0.4697(6) 0.7622(7) 1.0009(4) 0.0221(13) Uani 1 1 d . .
H3A H 0.5281 0.8162 1.0551 0.027 Uiso 1 1 calc R U
C4 C 0.3602(6) 0.6629(7) 1.0190(4) 0.0191(12) Uani 1 1 d . .
H4A H 0.3449 0.6507 1.0857 0.023 Uiso 1 1 calc R U
C5 C 0.2739(6) 0.5819(6) 0.9396(4) 0.0176(12) Uani 1 1 d . .
H5A H 0.1981 0.5180 0.9525 0.021 Uiso 1 1 calc R U
C6 C 0.2996(5) 0.5953(5) 0.8401(4) 0.0100(10) Uani 1 1 d . .
C7 C 0.2060(5) 0.4995(5) 0.7554(4) 0.0098(10) Uani 1 1 d . .
C8 C 0.9442(5) 0.1853(5) 0.7878(4) 0.0108(10) Uani 1 1 d . .
C9 C 0.9393(6) 0.2675(6) 0.8746(4) 0.0155(11) Uani 1 1 d . .
H9A H 0.8683 0.3441 0.8699 0.019 Uiso 1 1 calc R U
C10 C 1.0385(6) 0.2384(6) 0.9692(4) 0.0209(12) Uani 1 1 d . .
H10A H 1.0302 0.2920 1.0276 0.025 Uiso 1 1 calc R U
C11 C 1.1491(6) 0.1295(6) 0.9756(4) 0.0204(13) Uani 1 1 d . .
H11A H 1.2156 0.1096 1.0384 0.025 Uiso 1 1 calc R U
C12 C 1.1612(5) 0.0498(6) 0.8881(4) 0.0163(11) Uani 1 1 d . .
H12A H 1.2378 -0.0213 0.8919 0.020 Uiso 1 1 calc R U
C13 C 1.0583(5) 0.0767(5) 0.7948(4) 0.0100(10) Uani 1 1 d . .
C14 C 1.0742(5) -0.0146(5) 0.7024(4) 0.0122(11) Uani 1 1 d . .
O1 O 0.2880(4) 0.7168(4) 0.6154(3) 0.0128(7) Uani 1 1 d . .
O2 O 0.5438(3) 0.8462(4) 0.6867(3) 0.0138(9) Uani 1 1 d . .
O3 O 0.5322(4) 0.5711(4) 0.6746(3) 0.0136(8) Uani 1 1 d . .
O4 O 0.2759(3) 0.4048(4) 0.7112(3) 0.0136(8) Uani 1 1 d . .
O5 O 0.0645(3) 0.5168(4) 0.7321(3) 0.0125(7) Uani 1 1 d . .
O6 O 0.6996(3) 0.3431(4) 0.6892(3) 0.0144(9) Uani 1 1 d . .
O7 O 0.7024(4) 0.0736(4) 0.6523(3) 0.0137(8) Uani 1 1 d . .
O8 O 0.8840(4) 0.2439(4) 0.5817(3) 0.0121(7) Uani 1 1 d . .
O9 O 0.9685(3) -0.1022(4) 0.6605(3) 0.0148(9) Uani 1 1 d . .
O10 O 1.1961(4) -0.0032(4) 0.6696(3) 0.0124(8) Uani 1 1 d . .
O1W O 0.3766(4) 1.0125(4) 0.5124(2) 0.0159(8) Uani 1 1 d . .
H1WA H 0.4605 0.9679 0.5375 0.024 Uiso 1 1 d R U
H1WB H 0.3688 1.0250 0.4479 0.024 Uiso 1 1 d R U
O2W O 0.0258(4) 1.0212(5) 0.4705(3) 0.0345(11) Uani 1 1 d . .
H2WA H 0.0362 1.0319 0.4086 0.052 Uiso 1 1 d R U
H2WB H 0.0434 1.1029 0.5023 0.052 Uiso 1 1 d R U
O3W O 0.4621(4) 0.1643(4) 0.7333(3) 0.0117(7) Uani 1 1 d . .
H3WA H 0.3707 0.1505 0.7413 0.018 Uiso 1 1 d R U
H3WB H 0.4785 0.1099 0.6845 0.018 Uiso 1 1 d R U
O4W O 0.6873(4) -0.1868(4) 0.4946(3) 0.0190(8) Uani 1 1 d . .
H4WA H 0.7339 -0.1390 0.4552 0.12(4) Uiso 1 1 d R .
H4WB H 0.6889 -0.2793 0.4839 0.021(16) Uiso 1 1 d R .
O5W O 0.8184(4) -0.3197(4) 0.7437(3) 0.0159(8) Uani 1 1 d . .
H5WA H 0.8944 -0.3549 0.7219 0.024 Uiso 1 1 d R U
H5WB H 0.7431 -0.3797 0.7301 0.024 Uiso 1 1 d 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'
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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O2W 169.70(17) . .
O1 Cu1 O8 90.14(15) . 2_656
O2W Cu1 O8 89.89(15) . 2_656
O1 Cu1 O10 90.67(14) . 1_465
O2W Cu1 O10 87.46(15) . 1_465
O8 Cu1 O10 169.49(14) 2_656 1_465
O1 Cu1 O1W 98.35(13) . .
O2W Cu1 O1W 91.53(17) . .
O8 Cu1 O1W 106.33(13) 2_656 .
O10 Cu1 O1W 83.92(13) 1_465 .
O3 Cu2 O4 95.93(14) . .
O3 Cu2 O6 82.20(14) . .
O4 Cu2 O6 177.74(15) . .
O3 Cu2 O3W 173.84(14) . .
O4 Cu2 O3W 88.70(14) . .
O6 Cu2 O3W 93.08(14) . .
O7 Cu3 O2 84.39(14) . 1_545
O7 Cu3 O9 94.26(15) . .
O2 Cu3 O9 178.45(16) 1_545 .
O7 Cu3 O5W 161.77(15) . .
O2 Cu3 O5W 92.69(15) 1_545 .
O9 Cu3 O5W 88.82(14) . .
O7 Cu3 O4W 92.75(14) . .
O2 Cu3 O4W 90.62(13) 1_545 .
O9 Cu3 O4W 88.69(13) . .
O5W Cu3 O4W 105.29(14) . .
O1 P1 O2 114.4(2) . .
O1 P1 O3 111.0(2) . .
O2 P1 O3 109.12(18) . .
O1 P1 C1 108.6(2) . .
O2 P1 C1 108.2(2) . .
O3 P1 C1 105.0(2) . .
O8 P2 O6 113.40(19) . .
O8 P2 O7 113.1(2) . .
O6 P2 O7 109.02(19) . .
O8 P2 C8 108.3(2) . .
O6 P2 C8 106.5(2) . .
O7 P2 C8 106.0(2) . .
C2 C1 C6 119.2(5) . .
C2 C1 P1 121.2(4) . .
C6 C1 P1 119.6(4) . .
C1 C2 C3 120.5(5) . .
C1 C2 H2A 119.8 . .
C3 C2 H2A 119.8 . .
C4 C3 C2 119.4(5) . .
C4 C3 H3A 120.3 . .
C2 C3 H3A 120.3 . .
C5 C4 C3 120.8(5) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
C4 C5 C6 120.1(5) . .
C4 C5 H5A 119.9 . .
C6 C5 H5A 119.9 . .
C5 C6 C1 119.9(5) . .
C5 C6 C7 118.5(5) . .
C1 C6 C7 121.6(4) . .
O5 C7 O4 122.6(4) . .
O5 C7 C6 118.6(4) . .
O4 C7 C6 118.8(4) . .
C9 C8 C13 118.3(5) . .
C9 C8 P2 120.2(4) . .
C13 C8 P2 121.4(4) . .
C8 C9 C10 121.5(5) . .
C8 C9 H9A 119.3 . .
C10 C9 H9A 119.3 . .
C11 C10 C9 119.6(5) . .
C11 C10 H10A 120.2 . .
C9 C10 H10A 120.2 . .
C10 C11 C12 120.0(5) . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C11 C12 C13 119.8(5) . .
C11 C12 H12A 120.1 . .
C13 C12 H12A 120.1 . .
C12 C13 C8 120.6(5) . .
C12 C13 C14 117.9(4) . .
C8 C13 C14 121.5(4) . .
O10 C14 O9 121.0(5) . .
O10 C14 C13 118.3(4) . .
O9 C14 C13 120.7(4) . .
P1 O1 Cu1 132.6(2) . .
P1 O2 Cu3 133.2(2) . 1_565
P1 O3 Cu2 129.1(2) . .
C7 O4 Cu2 136.2(3) . .
P2 O6 Cu2 136.3(2) . .
P2 O7 Cu3 131.6(2) . .
P2 O8 Cu1 129.6(2) . 2_646
C14 O9 Cu3 132.9(3) . .
C14 O10 Cu1 108.4(3) . 1_645
Cu1 O1W H1WA 109.4 . .
Cu1 O1W H1WB 109.3 . .
H1WA O1W H1WB 109.5 . .
Cu1 O2W H2WA 109.0 . .
Cu1 O2W H2WB 109.2 . .
H2WA O2W H2WB 109.5 . .
Cu2 O3W H3WA 109.2 . .
Cu2 O3W H3WB 109.3 . .
H3WA O3W H3WB 109.5 . .
Cu3 O4W H4WA 116.7 . .
Cu3 O4W H4WB 111.5 . .
H4WA O4W H4WB 111.9 . .
Cu3 O5W H5WA 109.4 . .
Cu3 O5W H5WB 109.3 . .
H5WA O5W H5WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.907(3) .
Cu1 O2W 1.954(4) .
Cu1 O8 1.963(3) 2_656
Cu1 O10 2.033(3) 1_465
Cu1 O1W 2.282(4) .
Cu2 O3 1.906(3) .
Cu2 O4 1.936(3) .
Cu2 O6 1.937(3) .
Cu2 O3W 1.942(3) .
Cu3 O7 1.915(3) .
Cu3 O2 1.939(3) 1_545
Cu3 O9 1.947(3) .
Cu3 O5W 1.965(3) .
Cu3 O4W 2.393(4) .
P1 O1 1.510(3) .
P1 O2 1.523(4) .
P1 O3 1.542(4) .
P1 C1 1.808(5) .
P2 O8 1.525(4) .
P2 O6 1.528(3) .
P2 O7 1.529(3) .
P2 C8 1.824(5) .
C1 C2 1.392(7) .
C1 C6 1.396(7) .
C2 C3 1.395(8) .
C2 H2A 0.9300 .
C3 C4 1.381(8) .
C3 H3A 0.9300 .
C4 C5 1.373(7) .
C4 H4A 0.9300 .
C5 C6 1.392(7) .
C5 H5A 0.9300 .
C6 C7 1.518(6) .
C7 O5 1.237(5) .
C7 O4 1.273(6) .
C8 C9 1.379(7) .
C8 C13 1.400(7) .
C9 C10 1.395(7) .
C9 H9A 0.9300 .
C10 C11 1.381(8) .
C10 H10A 0.9300 .
C11 C12 1.389(7) .
C11 H11A 0.9300 .
C12 C13 1.393(7) .
C12 H12A 0.9300 .
C13 C14 1.510(7) .
C14 O10 1.252(6) .
C14 O9 1.263(6) .
O2 Cu3 1.939(3) 1_565
O8 Cu1 1.963(3) 2_646
O10 Cu1 2.033(3) 1_645
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O3W H3WA 0.8500 .
O3W H3WB 0.8501 .
O4W H4WA 0.8499 .
O4W H4WB 0.8499 .
O5W H5WA 0.8500 .
O5W H5WB 0.8500 .
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
O5W H5WB O6 0.85 2.58 3.260(5) 137.9 1_545
O5W H5WB O3 0.85 1.91 2.697(5) 153.1 1_545
O5W H5WA O5 0.85 1.89 2.669(5) 152.4 1_645
O4W H4WB O1W 0.85 1.98 2.778(5) 157.0 2_636
O4W H4WA O4 0.85 2.22 2.934(5) 141.1 2_646
O3W H3WB O1W 0.85 2.43 3.176(5) 146.5 1_545
O3W H3WB O7 0.85 2.14 2.711(5) 123.8 .
O3W H3WB O2 0.85 2.46 3.065(5) 129.2 1_545
O3W H3WA O10 0.85 2.15 2.780(4) 131.2 1_455
O2W H2WB O8 0.85 2.32 2.935(5) 129.7 1_465
O2W H2WA O5 0.85 1.89 2.633(5) 144.7 2_556
O1W H1WB O6 0.85 2.43 3.029(5) 128.0 2_656
O1W H1WB O3 0.85 2.05 2.818(5) 150.2 2_656
O1W H1WA O4W 0.85 2.61 3.346(5) 145.1 1_565
O1W H1WA O7 0.85 2.54 3.132(4) 127.8 1_565
O1W H1WA O2 0.85 2.25 2.888(5) 132.4 .
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_4
O1 P1 C1 C2 -135.7(4) .
O2 P1 C1 C2 -11.0(5) .
O3 P1 C1 C2 105.5(4) .
O1 P1 C1 C6 45.5(5) .
O2 P1 C1 C6 170.2(4) .
O3 P1 C1 C6 -73.4(4) .
C6 C1 C2 C3 1.9(7) .
P1 C1 C2 C3 -177.0(4) .
C1 C2 C3 C4 -2.4(8) .
C2 C3 C4 C5 0.3(8) .
C3 C4 C5 C6 2.3(8) .
C4 C5 C6 C1 -2.8(7) .
C4 C5 C6 C7 177.7(5) .
C2 C1 C6 C5 0.7(7) .
P1 C1 C6 C5 179.6(4) .
C2 C1 C6 C7 -179.7(4) .
P1 C1 C6 C7 -0.9(6) .
C5 C6 C7 O5 63.6(6) .
C1 C6 C7 O5 -115.9(5) .
C5 C6 C7 O4 -116.5(5) .
C1 C6 C7 O4 64.0(6) .
O8 P2 C8 C9 126.3(4) .
O6 P2 C8 C9 3.9(5) .
O7 P2 C8 C9 -112.1(4) .
O8 P2 C8 C13 -56.0(5) .
O6 P2 C8 C13 -178.3(4) .
O7 P2 C8 C13 65.7(5) .
C13 C8 C9 C10 -4.0(8) .
P2 C8 C9 C10 173.8(4) .
C8 C9 C10 C11 3.1(8) .
C9 C10 C11 C12 0.0(8) .
C10 C11 C12 C13 -2.1(8) .
C11 C12 C13 C8 1.1(8) .
C11 C12 C13 C14 -178.9(5) .
C9 C8 C13 C12 1.9(7) .
P2 C8 C13 C12 -175.9(4) .
C9 C8 C13 C14 -178.1(5) .
P2 C8 C13 C14 4.1(7) .
C12 C13 C14 O10 -63.3(6) .
C8 C13 C14 O10 116.7(5) .
C12 C13 C14 O9 115.3(5) .
C8 C13 C14 O9 -64.7(7) .
O2 P1 O1 Cu1 -16.8(4) .
O3 P1 O1 Cu1 -140.9(3) .
C1 P1 O1 Cu1 104.2(3) .
O1 P1 O2 Cu3 -129.3(3) 1_565
O3 P1 O2 Cu3 -4.3(3) 1_565
C1 P1 O2 Cu3 109.5(3) 1_565
O1 P1 O3 Cu2 -67.2(3) .
O2 P1 O3 Cu2 165.8(2) .
C1 P1 O3 Cu2 49.9(3) .
O5 C7 O4 Cu2 162.9(3) .
C6 C7 O4 Cu2 -17.0(7) .
O8 P2 O6 Cu2 127.1(3) .
O7 P2 O6 Cu2 0.0(4) .
C8 P2 O6 Cu2 -113.9(3) .
O8 P2 O7 Cu3 80.0(3) .
O6 P2 O7 Cu3 -152.8(3) .
C8 P2 O7 Cu3 -38.6(4) .
O6 P2 O8 Cu1 -27.4(3) 2_646
O7 P2 O8 Cu1 97.4(3) 2_646
C8 P2 O8 Cu1 -145.5(3) 2_646
O10 C14 O9 Cu3 -169.7(3) .
C13 C14 O9 Cu3 11.7(7) .
O9 C14 O10 Cu1 6.0(5) 1_645
C13 C14 O10 Cu1 -175.4(3) 1_645
