#------------------------------------------------------------------------------
#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/83/7058393.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_7058393
loop_
_publ_author_name
'Ostrowska, Malgorzata'
'Golenya, Irina A.'
'Haukka, Matti'
'Fritsky, Igor O.'
'Gumienna-Kontecka, Elzbieta'
_publ_section_title
;
 Complex formation of copper(ii), nickel(ii) and zinc(ii) with
 ethylophosphonoacetohydroxamic acid: solution speciation, synthesis and
 structural characterization
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10237
_journal_paper_doi               10.1039/C9NJ01175G
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C20 H46 Cu5 N4 Na4 O30 P4, 1.5(H2 O)'
_chemical_formula_sum            'C20 H49 Cu5 N4 Na4 O31.5 P4'
_chemical_formula_weight         1383.17
_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   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-03-05 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                91.4700(10)
_cell_angle_beta                 99.1550(10)
_cell_angle_gamma                91.9430(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5160(3)
_cell_length_b                   13.9940(3)
_cell_length_c                   14.6740(2)
_cell_measurement_reflns_used    23641
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2332.17(9)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1e (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45451
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.565
_exptl_absorpt_coefficient_mu    2.518
_exptl_absorpt_correction_T_max  0.7945
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_description       needle
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.951
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         10669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0438
_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)+(0.0491P)²+7.2260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8022
_reflns_number_total             10669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj01175g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
Adding full bibliography for 7058393--7058394.cif.

2023-11-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H98 Cu10 N8 Na8 O63 P8'
_cod_original_formula_weight         2766.34
_cod_original_formula_moiety         '2(C20 H46 Cu5 N4 Na4 O30 P4), 3(H2 O)'
_cod_original_formula_units_Z            1
_cod_database_code               7058393
_shelx_shelxl_version_number     2018/1
_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   0.609
_shelx_estimated_absorpt_t_max   0.811
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.13929(4) 0.37572(3) 0.90038(3) 0.01347(11) Uani 1 1 d . . . . .
Cu2 Cu 0.20632(4) 0.70244(3) 0.89822(3) 0.01378(11) Uani 1 1 d . . . . .
Cu3 Cu 0.14620(4) 0.55134(3) 1.05590(3) 0.01372(11) Uani 1 1 d . . . . .
Cu4 Cu 0.06731(4) 0.40277(3) 1.19996(3) 0.01290(11) Uani 1 1 d . . . . .
Cu5 Cu 0.14003(4) 0.72546(3) 1.19687(3) 0.01495(12) Uani 1 1 d . . . . .
P1 P 0.28647(9) 0.68250(8) 0.71206(7) 0.0158(2) Uani 1 1 d . . . . .
P2 P 0.12787(9) 0.41164(7) 1.40602(7) 0.0150(2) Uani 1 1 d . . . . .
P3 P 0.23584(9) 0.93848(7) 1.20246(7) 0.0148(2) Uani 1 1 d . . . . .
P4 P 0.17210(10) 1.16715(7) 0.92208(7) 0.0182(2) Uani 1 1 d . . . . .
Na1 Na 0.18467(15) 0.92464(11) 0.81830(11) 0.0196(4) Uani 1 1 d . . . . .
Na2 Na 0.04833(14) 0.94393(11) 0.60267(10) 0.0179(3) Uani 1 1 d . . . . .
Na3 Na 0.39207(17) 0.78921(14) 1.32575(13) 0.0322(4) Uani 1 1 d . . . . .
Na4 Na 0.11639(15) 0.84153(12) 1.39226(11) 0.0197(4) Uani 1 1 d . . . . .
O1 O 0.1884(2) 0.42250(19) 0.78750(18) 0.0162(6) Uani 1 1 d . . . . .
O2 O 0.1850(3) 0.50366(19) 0.94067(18) 0.0187(6) Uani 1 1 d . . . . .
O3 O 0.1743(3) 0.67637(19) 1.01582(18) 0.0179(6) Uani 1 1 d . . . . .
O4 O 0.3178(3) 0.5332(3) 1.1408(2) 0.0369(9) Uani 1 1 d . . . . .
O5 O 0.3275(3) 0.6642(2) 1.2333(2) 0.0306(8) Uani 1 1 d . . . . .
O6 O 0.0680(2) 0.60026(18) 1.15651(17) 0.0135(6) Uani 1 1 d . . . . .
O7 O 0.0768(3) 0.42850(19) 1.07464(18) 0.0163(6) Uani 1 1 d . . . . .
O8 O 0.0644(3) 0.27290(19) 1.15215(18) 0.0174(6) Uani 1 1 d . . . . .
O9 O 0.1120(3) 0.68133(19) 1.31617(18) 0.0163(6) Uani 1 1 d . . . . .
O10 O 0.1869(3) 0.8538(2) 1.24975(19) 0.0192(6) Uani 1 1 d . . . . .
O11 O 0.2111(3) 0.83340(19) 0.94724(18) 0.0156(6) Uani 1 1 d . . . . .
O12 O 0.2371(3) 0.7452(2) 0.78229(19) 0.0187(6) Uani 1 1 d . . . . .
O13 O 0.4200(3) 0.6639(2) 0.7479(2) 0.0276(7) Uani 1 1 d . . . . .
O14 O 0.2715(3) 0.7246(2) 0.61826(19) 0.0206(6) Uani 1 1 d . . . . .
O15 O 0.0563(3) 0.3623(2) 1.32151(18) 0.0175(6) Uani 1 1 d . . . . .
O16 O 0.2615(3) 0.3994(2) 1.3962(2) 0.0237(7) Uani 1 1 d . . . . .
O17 O 0.1029(3) 0.3755(2) 1.49621(18) 0.0178(6) Uani 1 1 d . . . . .
O18 O -0.0051(3) 0.8877(2) 0.7436(2) 0.0211(6) Uani 1 1 d . . . . .
H18O H -0.020802 0.825014 0.763119 0.032 Uiso 1 1 d R U . . .
H18P H -0.077802 0.912215 0.752519 0.032 Uiso 1 1 d R U . . .
O19 O 0.2515(3) 0.9248(2) 0.67742(19) 0.0203(6) Uani 1 1 d . . . . .
H19O H 0.263291 0.862105 0.650882 0.030 Uiso 1 1 d R U . . .
H19P H 0.274591 0.953209 0.639282 0.030 Uiso 1 1 d R U . . .
O20 O 0.1529(3) 1.0690(2) 0.8803(2) 0.0294(8) Uani 1 1 d . . . . .
O21 O 0.1190(3) 1.24386(19) 0.85814(19) 0.0204(6) Uani 1 1 d . . . . .
O22 O 0.3072(3) 1.1942(2) 0.9569(2) 0.0301(8) Uani 1 1 d . . . . .
O23 O 0.2143(3) 1.0356(2) 1.2370(2) 0.0202(6) Uani 1 1 d . . . . .
O24 O 0.3732(3) 0.9194(2) 1.2136(2) 0.0224(7) Uani 1 1 d . . . . .
O25 O 0.5891(3) 0.8082(3) 1.3496(3) 0.0464(10) Uani 1 1 d . . . . .
H25O H 0.644091 0.772236 1.338896 0.070 Uiso 1 1 d . U . . .
H25P H 0.618697 0.853977 1.385520 0.070 Uiso 1 1 d . U . . .
O26 O 0.3202(3) 0.8131(4) 1.4604(2) 0.0531(12) Uani 1 1 d . . . . .
H26O H 0.347950 0.868190 1.479430 0.080 Uiso 1 1 d . U . . .
H26P H 0.322010 0.782600 1.508800 0.080 Uiso 1 1 d . U . . .
O27 O 0.0574(3) 0.7862(2) 1.52833(19) 0.0190(6) Uani 1 1 d . . . . .
H27O H -0.004647 0.744034 1.528534 0.029 Uiso 1 1 d R U . . .
H27P H 0.120453 0.759734 1.563135 0.029 Uiso 1 1 d R U . . .
O28 O -0.0728(3) 0.8937(2) 1.3228(2) 0.0215(6) Uani 1 1 d . . . . .
H28O H -0.102577 0.836340 1.336761 0.032 Uiso 1 1 d R U . . .
H28P H -0.076877 0.887842 1.266461 0.032 Uiso 1 1 d R U . . .
O29 O 0.1319(3) 1.0035(2) 1.46917(19) 0.0182(6) Uani 1 1 d . . . . .
O30 O 0.3143(3) 1.0313(3) 1.5402(3) 0.0506(12) Uani 1 1 d . . . . .
O31 O 0.1962(3) 0.2803(2) 0.65041(19) 0.0210(6) Uani 1 1 d . . . . .
H31O H 0.182045 0.319098 0.701533 0.032 Uiso 1 1 d R U . . .
H31P H 0.179545 0.310697 0.603833 0.032 Uiso 1 1 d R U . . .
O32 O 0.4795(11) 0.9236(9) 1.5310(18) 0.220(13) Uani 0.5 1 d . . P A 1
H32P H 0.543912 0.912958 1.510563 0.330 Uiso 0.5 1 d R U P A 1
H32O H 0.464851 0.981010 1.530642 0.330 Uiso 0.5 1 d R U P A 1
N1 N 0.1063(3) 0.3472(2) 1.0248(2) 0.0141(7) Uani 1 1 d . . . . .
N2 N 0.2005(3) 0.5643(2) 0.8677(2) 0.0164(7) Uani 1 1 d . . . . .
N3 N 0.1666(3) 0.7571(2) 1.0730(2) 0.0151(7) Uani 1 1 d . . . . .
N4 N 0.0791(3) 0.5395(2) 1.2342(2) 0.0139(7) Uani 1 1 d . . . . .
C1 C 0.2031(3) 0.5141(3) 0.7918(3) 0.0145(8) Uani 1 1 d . . . . .
C2 C 0.2196(4) 0.5636(3) 0.7042(3) 0.0171(8) Uani 1 1 d . . . . .
H2A H 0.141185 0.566356 0.665452 0.021 Uiso 1 1 calc R U . . .
H2B H 0.267559 0.522284 0.670342 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5036(6) 0.7418(5) 0.7680(5) 0.0619(19) Uani 1 1 d . . . . .
H3A H 0.481212 0.783888 0.817087 0.074 Uiso 1 1 calc R U . . .
H3B H 0.504291 0.779946 0.712150 0.074 Uiso 1 1 calc R U . . .
C4 C 0.6239(5) 0.7050(5) 0.7992(5) 0.0503(16) Uani 1 1 d . . . . .
H4A H 0.626689 0.676963 0.859960 0.075 Uiso 1 1 calc R U . . .
H4B H 0.682720 0.757830 0.803183 0.075 Uiso 1 1 calc R U . . .
H4C H 0.640932 0.656014 0.754660 0.075 Uiso 1 1 calc R U . . .
C5 C 0.0946(3) 0.2701(3) 1.0704(3) 0.0151(8) Uani 1 1 d . . . . .
C6 C 0.3526(5) 0.4123(5) 1.4771(4) 0.0476(15) Uani 1 1 d . . . . .
H6A H 0.324631 0.383634 1.531107 0.057 Uiso 1 1 calc R U . . .
H6B H 0.369303 0.481404 1.491143 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4606(5) 0.3668(4) 1.4606(4) 0.0447(14) Uani 1 1 d . . . . .
H7A H 0.442950 0.299134 1.443198 0.067 Uiso 1 1 calc R U . . .
H7B H 0.519189 0.371979 1.516931 0.067 Uiso 1 1 calc R U . . .
H7C H 0.491850 0.398838 1.410503 0.067 Uiso 1 1 calc R U . . .
C8 C 0.1883(3) 0.8348(3) 1.0309(3) 0.0148(8) Uani 1 1 d . . . . .
C9 C 0.1809(4) 0.9296(3) 1.0800(3) 0.0183(9) Uani 1 1 d . . . . .
H9A H 0.097310 0.946869 1.070573 0.022 Uiso 1 1 calc R U . . .
H9B H 0.224383 0.978274 1.049411 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4619(5) 0.9962(4) 1.2192(4) 0.0396(13) Uani 1 1 d . . . . .
H10A H 0.537102 0.974870 1.253676 0.047 Uiso 1 1 calc R U . . .
H10B H 0.437166 1.051835 1.253361 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4804(6) 1.0261(5) 1.1227(4) 0.0529(16) Uani 1 1 d . . . . .
H11A H 0.486586 0.968859 1.084010 0.079 Uiso 1 1 calc R U . . .
H11B H 0.553045 1.065761 1.127458 0.079 Uiso 1 1 calc R U . . .
H11C H 0.413568 1.062653 1.094747 0.079 Uiso 1 1 calc R U . . .
C12 C 0.0989(4) 0.5885(3) 1.3118(3) 0.0148(8) Uani 1 1 d . . . . .
C13 C 0.1043(4) 0.5389(3) 1.4022(3) 0.0166(8) Uani 1 1 d . . . . .
H13A H 0.029657 0.550151 1.425398 0.020 Uiso 1 1 calc R U . . .
H13B H 0.168103 0.571382 1.446600 0.020 Uiso 1 1 calc R U . . .
C14 C 0.3702(4) 0.5904(4) 1.2018(3) 0.0311(11) Uani 1 1 d . . . . .
C15 C 0.4960(5) 0.5678(4) 1.2451(4) 0.0463(14) Uani 1 1 d . . . . .
H15A H 0.494918 0.507476 1.277442 0.069 Uiso 1 1 calc R U . . .
H15B H 0.528581 0.619500 1.289112 0.069 Uiso 1 1 calc R U . . .
H15C H 0.544908 0.562149 1.196521 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3847(5) 1.2222(5) 0.8952(4) 0.0541(18) Uani 1 1 d . . . . .
H16A H 0.354588 1.279136 0.861757 0.065 Uiso 1 1 calc R U . . .
H16B H 0.388124 1.169875 0.849182 0.065 Uiso 1 1 calc R U . . .
C17 C 0.5053(5) 1.2451(5) 0.9469(5) 0.0544(17) Uani 1 1 d . . . . .
H17A H 0.502912 1.300325 0.988946 0.082 Uiso 1 1 calc R U . . .
H17B H 0.558788 1.260208 0.903130 0.082 Uiso 1 1 calc R U . . .
H17C H 0.533412 1.189872 0.982576 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1178(4) 1.1735(3) 1.0312(3) 0.0152(8) Uani 1 1 d . . . . .
H18A H 0.043498 1.134387 1.024155 0.018 Uiso 1 1 calc R U . . .
H18B H 0.175241 1.142658 1.077612 0.018 Uiso 1 1 calc R U . . .
C19 C 0.2248(4) 1.0540(3) 1.4845(3) 0.0205(9) Uani 1 1 d . . . . .
C20 C 0.2352(4) 1.1467(3) 1.4371(3) 0.0232(9) Uani 1 1 d . . . . .
H20A H 0.270326 1.135918 1.381346 0.035 Uiso 1 1 calc R U . . .
H20B H 0.285171 1.192517 1.478912 0.035 Uiso 1 1 calc R U . . .
H20C H 0.156820 1.172414 1.420158 0.035 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'
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'
Na Na 0.0362 0.0249 '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
O2 Cu1 O21 170.86(14) . 1_545
O2 Cu1 O1 80.76(11) . .
O21 Cu1 O1 95.28(12) 1_545 .
O2 Cu1 N1 90.01(12) . .
O21 Cu1 N1 93.37(12) 1_545 .
O1 Cu1 N1 170.18(13) . .
O2 Cu1 O6 98.47(11) . 2_567
O21 Cu1 O6 89.91(11) 1_545 2_567
O1 Cu1 O6 92.74(10) . 2_567
N1 Cu1 O6 91.92(12) . 2_567
O3 Cu2 O12 172.91(12) . .
O3 Cu2 O11 81.63(11) . .
O12 Cu2 O11 91.34(11) . .
O3 Cu2 N2 89.91(12) . .
O12 Cu2 N2 97.14(13) . .
O11 Cu2 N2 171.42(12) . .
O3 Cu2 Na1 120.57(9) . .
O12 Cu2 Na1 52.39(9) . .
O11 Cu2 Na1 41.57(8) . .
N2 Cu2 Na1 146.84(10) . .
O3 Cu3 O7 164.09(13) . .
O3 Cu3 O2 87.68(11) . .
O7 Cu3 O2 89.56(11) . .
O3 Cu3 O6 92.04(11) . .
O7 Cu3 O6 86.93(11) . .
O2 Cu3 O6 166.18(12) . .
O3 Cu3 O4 98.18(14) . .
O7 Cu3 O4 97.71(13) . .
O2 Cu3 O4 97.51(13) . .
O6 Cu3 O4 96.20(12) . .
O7 Cu4 O15 173.62(12) . .
O7 Cu4 O8 81.18(11) . .
O15 Cu4 O8 92.45(12) . .
O7 Cu4 N4 91.70(12) . .
O15 Cu4 N4 94.67(12) . .
O8 Cu4 N4 172.45(12) . .
O9 Cu5 O6 81.71(11) . .
O9 Cu5 N3 174.56(13) . .
O6 Cu5 N3 93.13(12) . .
O9 Cu5 O10 91.10(11) . .
O6 Cu5 O10 169.17(12) . .
N3 Cu5 O10 94.25(12) . .
O9 Cu5 O5 86.49(12) . .
O6 Cu5 O5 92.69(12) . .
N3 Cu5 O5 92.04(13) . .
O10 Cu5 O5 94.95(12) . .
O9 Cu5 Na3 79.40(9) . .
O6 Cu5 Na3 131.83(9) . .
N3 Cu5 Na3 103.00(11) . .
O10 Cu5 Na3 53.66(10) . .
O5 Cu5 Na3 42.46(9) . .
O9 Cu5 Na4 47.92(8) . .
O6 Cu5 Na4 125.86(8) . .
N3 Cu5 Na4 137.52(10) . .
O10 Cu5 Na4 44.88(9) . .
O5 Cu5 Na4 101.14(9) . .
Na3 Cu5 Na4 65.32(5) . .
O14 P1 O12 112.29(17) . .
O14 P1 O13 110.80(18) . .
O12 P1 O13 109.96(18) . .
O14 P1 C2 109.75(18) . .
O12 P1 C2 111.07(18) . .
O13 P1 C2 102.56(19) . .
O17 P2 O15 114.90(17) . .
O17 P2 O16 110.97(17) . .
O15 P2 O16 106.09(17) . .
O17 P2 C13 109.22(17) . .
O15 P2 C13 109.16(18) . .
O16 P2 C13 106.10(19) . .
O23 P3 O10 117.39(17) . .
O23 P3 O24 111.63(17) . .
O10 P3 O24 103.10(17) . .
O23 P3 C9 108.56(18) . .
O10 P3 C9 109.38(18) . .
O24 P3 C9 106.17(19) . .
O23 P3 Na3 122.87(13) . .
O10 P3 Na3 54.99(12) . .
O24 P3 Na3 49.16(11) . .
C9 P3 Na3 127.88(14) . .
O20 P4 O21 113.28(18) . .
O20 P4 O22 112.6(2) . .
O21 P4 O22 109.23(18) . .
O20 P4 C18 110.50(18) . .
O21 P4 C18 110.79(18) . .
O22 P4 C18 99.62(18) . .
O20 Na1 O11 101.20(12) . .
O20 Na1 O19 116.48(12) . .
O11 Na1 O19 136.29(13) . .
O20 Na1 O18 98.56(13) . .
O11 Na1 O18 106.02(12) . .
O19 Na1 O18 90.16(12) . .
O20 Na1 O12 167.84(12) . .
O11 Na1 O12 66.97(10) . .
O19 Na1 O12 73.56(10) . .
O18 Na1 O12 87.88(11) . .
O20 Na1 Na2 101.12(10) . .
O11 Na1 Na2 146.64(10) . .
O19 Na1 Na2 47.42(8) . .
O18 Na1 Na2 46.08(8) . .
O12 Na1 Na2 90.79(8) . .
O20 Na1 Cu2 134.55(10) . .
O11 Na1 Cu2 34.25(7) . .
O19 Na1 Cu2 107.87(9) . .
O18 Na1 Cu2 90.50(9) . .
O12 Na1 Cu2 34.43(6) . .
Na2 Na1 Cu2 116.37(5) . .
O29 Na2 O18 100.39(12) 2_577 .
O29 Na2 O19 167.65(12) 2_577 .
O18 Na2 O19 85.40(11) . .
O29 Na2 O27 102.48(11) 2_577 1_554
O18 Na2 O27 96.57(11) . 1_554
O19 Na2 O27 87.55(11) . 1_554
O29 Na2 O29 87.09(11) 2_577 1_554
O18 Na2 O29 171.98(12) . 1_554
O19 Na2 O29 86.71(11) . 1_554
O27 Na2 O29 84.51(10) 1_554 1_554
O29 Na2 O28 84.66(11) 2_577 2_577
O18 Na2 O28 87.41(11) . 2_577
O19 Na2 O28 84.71(11) . 2_577
O27 Na2 O28 171.00(12) 1_554 2_577
O29 Na2 O28 90.45(11) 1_554 2_577
O29 Na2 Na1 136.56(10) 2_577 .
O18 Na2 Na1 44.25(8) . .
O19 Na2 Na1 44.21(8) . .
O27 Na2 Na1 105.55(9) 1_554 .
O29 Na2 Na1 127.80(9) 1_554 .
O28 Na2 Na1 71.80(8) 2_577 .
O29 Na2 Na2 45.16(8) 2_577 2_576
O18 Na2 Na2 145.46(11) . 2_576
O19 Na2 Na2 127.80(10) . 2_576
O27 Na2 Na2 94.39(9) 1_554 2_576
O29 Na2 Na2 41.93(8) 1_554 2_576
O28 Na2 Na2 86.75(9) 2_577 2_576
Na1 Na2 Na2 157.07(8) . 2_576
O29 Na2 Na4 92.86(9) 2_577 1_554
O18 Na2 Na4 137.25(10) . 1_554
O19 Na2 Na4 90.11(8) . 1_554
O27 Na2 Na4 40.71(7) 1_554 1_554
O29 Na2 Na4 44.10(7) 1_554 1_554
O28 Na2 Na4 134.52(9) 2_577 1_554
Na1 Na2 Na4 129.68(6) . 1_554
Na2 Na2 Na4 61.54(5) 2_576 1_554
O29 Na2 Na4 43.28(8) 2_577 2_577
O18 Na2 Na4 93.70(9) . 2_577
O19 Na2 Na4 126.01(9) . 2_577
O27 Na2 Na4 145.63(9) 1_554 2_577
O29 Na2 Na4 89.78(8) 1_554 2_577
O28 Na2 Na4 41.42(8) 2_577 2_577
Na1 Na2 Na4 104.66(5) . 2_577
Na2 Na2 Na4 60.67(5) 2_576 2_577
Na4 Na2 Na4 122.21(5) 1_554 2_577
O29 Na2 H19P 152.9 2_577 .
O18 Na2 H19P 102.4 . .
O19 Na2 H19P 17.4 . .
O27 Na2 H19P 89.4 1_554 .
O29 Na2 H19P 69.6 1_554 .
O28 Na2 H19P 81.9 2_577 .
Na1 Na2 H19P 59.7 . .
Na2 Na2 H19P 110.4 2_576 .
Na4 Na2 H19P 80.2 1_554 .
Na4 Na2 H19P 120.2 2_577 .
O5 Na3 O25 112.78(16) . .
O5 Na3 O26 120.03(17) . .
O25 Na3 O26 110.59(16) . .
O5 Na3 O24 100.61(13) . .
O25 Na3 O24 91.24(15) . .
O26 Na3 O24 117.79(16) . .
O5 Na3 O10 81.07(12) . .
O25 Na3 O10 147.75(16) . .
O26 Na3 O10 83.66(13) . .
O24 Na3 O10 56.90(10) . .
O5 Na3 P3 94.25(11) . .
O25 Na3 P3 119.59(14) . .
O26 Na3 P3 98.41(12) . .
O24 Na3 P3 29.19(7) . .
O10 Na3 P3 28.17(7) . .
O5 Na3 Cu5 45.33(9) . .
O25 Na3 Cu5 152.19(13) . .
O26 Na3 Cu5 96.88(12) . .
O24 Na3 Cu5 79.27(9) . .
O10 Na3 Cu5 36.67(6) . .
P3 Na3 Cu5 57.79(4) . .
O5 Na3 Na4 96.65(11) . .
O25 Na3 Na4 149.44(13) . .
O26 Na3 Na4 43.01(10) . .
O24 Na3 Na4 91.26(9) . .
O10 Na3 Na4 41.71(7) . .
P3 Na3 Na4 63.51(5) . .
Cu5 Na3 Na4 57.72(4) . .
O5 Na3 H26O 138.1 . .
O25 Na3 H26O 99.4 . .
O26 Na3 H26O 18.4 . .
O24 Na3 H26O 104.9 . .
O10 Na3 H26O 85.6 . .
P3 Na3 H26O 92.2 . .
Cu5 Na3 H26O 108.2 . .
Na4 Na3 H26O 50.7 . .
O27 Na4 O10 164.67(13) . .
O27 Na4 O28 96.47(12) . .
O10 Na4 O28 90.71(11) . .
O27 Na4 O26 88.35(12) . .
O10 Na4 O26 86.34(12) . .
O28 Na4 O26 171.36(15) . .
O27 Na4 O9 95.18(11) . .
O10 Na4 O9 70.21(10) . .
O28 Na4 O9 99.57(11) . .
O26 Na4 O9 87.08(14) . .
O27 Na4 O29 86.03(11) . .
O10 Na4 O29 108.35(11) . .
O28 Na4 O29 82.92(11) . .
O26 Na4 O29 90.29(15) . .
O9 Na4 O29 177.08(12) . .
O27 Na4 Cu5 130.47(9) . .
O10 Na4 Cu5 35.75(7) . .
O28 Na4 Cu5 89.44(8) . .
O26 Na4 Cu5 92.88(11) . .
O9 Na4 Cu5 35.63(6) . .
O29 Na4 Cu5 143.42(9) . .
O27 Na4 Na3 123.09(10) . .
O10 Na4 Na3 48.00(9) . .
O28 Na4 Na3 138.66(10) . .
O26 Na4 Na3 39.44(9) . .
O9 Na4 Na3 68.06(8) . .
O29 Na4 Na3 109.06(9) . .
Cu5 Na4 Na3 56.96(4) . .
O27 Na4 Na2 42.83(8) . 1_556
O10 Na4 Na2 151.86(10) . 1_556
O28 Na4 Na2 85.62(9) . 1_556
O26 Na4 Na2 93.15(11) . 1_556
O9 Na4 Na2 137.91(9) . 1_556
O29 Na4 Na2 43.51(7) . 1_556
Cu5 Na4 Na2 170.78(6) . 1_556
Na3 Na4 Na2 130.70(6) . 1_556
O27 Na4 Na2 92.77(9) . 2_577
O10 Na4 Na2 101.69(9) . 2_577
O28 Na4 Na2 43.23(8) . 2_577
O26 Na4 Na2 129.61(14) . 2_577
O9 Na4 Na2 142.68(9) . 2_577
O29 Na4 Na2 39.73(8) . 2_577
Cu5 Na4 Na2 122.26(5) . 2_577
Na3 Na4 Na2 133.94(6) . 2_577
Na2 Na4 Na2 57.79(5) 1_556 2_577
O27 Na4 H28O 82.5 . .
O10 Na4 H28O 100.4 . .
O28 Na4 H28O 21.0 . .
O26 Na4 H28O 167.5 . .
O9 Na4 H28O 85.4 . .
O29 Na4 H28O 97.4 . .
Cu5 Na4 H28O 86.7 . .
Na3 Na4 H28O 143.4 . .
Na2 Na4 H28O 85.9 1_556 .
Na2 Na4 H28O 59.6 2_577 .
C1 O1 Cu1 110.8(2) . .
N2 O2 Cu1 113.3(2) . .
N2 O2 Cu3 122.4(2) . .
Cu1 O2 Cu3 119.21(14) . .
N3 O3 Cu2 115.2(2) . .
N3 O3 Cu3 121.2(2) . .
Cu2 O3 Cu3 123.60(14) . .
C14 O4 Cu3 126.7(3) . .
C14 O5 Na3 137.3(3) . .
C14 O5 Cu5 130.2(3) . .
Na3 O5 Cu5 92.21(13) . .
N4 O6 Cu5 108.7(2) . .
N4 O6 Cu3 113.1(2) . .
Cu5 O6 Cu3 107.84(12) . .
N4 O6 Cu1 109.9(2) . 2_567
Cu5 O6 Cu1 106.94(11) . 2_567
Cu3 O6 Cu1 110.19(11) . 2_567
N1 O7 Cu4 112.6(2) . .
N1 O7 Cu3 119.6(2) . .
Cu4 O7 Cu3 114.62(13) . .
C5 O8 Cu4 111.0(2) . .
C12 O9 Cu5 108.9(2) . .
C12 O9 Na4 154.6(2) . .
Cu5 O9 Na4 96.45(11) . .
P3 O10 Cu5 127.88(17) . .
P3 O10 Na4 132.06(16) . .
Cu5 O10 Na4 99.37(12) . .
P3 O10 Na3 96.85(15) . .
Cu5 O10 Na3 89.67(12) . .
Na4 O10 Na3 90.29(11) . .
C8 O11 Cu2 110.5(2) . .
C8 O11 Na1 139.6(3) . .
Cu2 O11 Na1 104.19(12) . .
P1 O12 Cu2 123.92(17) . .
P1 O12 Na1 142.59(16) . .
Cu2 O12 Na1 93.18(11) . .
C3 O13 P1 120.5(4) . .
P2 O15 Cu4 121.63(17) . .
C6 O16 P2 119.9(3) . .
Na1 O18 Na2 89.67(11) . .
Na1 O18 H18O 103.5 . .
Na2 O18 H18O 131.7 . .
Na1 O18 H18P 130.8 . .
Na2 O18 H18P 110.0 . .
H18O O18 H18P 95.9 . .
Na1 O19 Na2 88.37(11) . .
Na1 O19 H19O 115.6 . .
Na2 O19 H19O 98.2 . .
Na1 O19 H19P 148.9 . .
Na2 O19 H19P 90.6 . .
H19O O19 H19P 95.3 . .
P4 O20 Na1 162.2(2) . .
P4 O21 Cu1 118.70(16) . 1_565
C16 O22 P4 122.0(4) . .
C10 O24 P3 122.5(3) . .
C10 O24 Na3 121.2(3) . .
P3 O24 Na3 101.66(15) . .
Na3 O25 H25O 133.0 . .
Na3 O25 H25P 116.8 . .
H25O O25 H25P 108.8 . .
Na3 O26 Na4 97.55(14) . .
Na3 O26 H26O 103.7 . .
Na4 O26 H26O 103.8 . .
Na3 O26 H26P 134.4 . .
Na4 O26 H26P 110.4 . .
H26O O26 H26P 103.6 . .
Na4 O27 Na2 96.46(11) . 1_556
Na4 O27 H27O 123.2 . .
Na2 O27 H27O 117.5 1_556 .
Na4 O27 H27P 108.4 . .
Na2 O27 H27P 103.6 1_556 .
H27O O27 H27P 105.9 . .
Na4 O28 Na2 95.35(11) . 2_577
Na4 O28 H28O 87.2 . .
Na2 O28 H28O 135.5 2_577 .
Na4 O28 H28P 107.7 . .
Na2 O28 H28P 119.4 2_577 .
H28O O28 H28P 101.6 . .
C19 O29 Na2 124.5(3) . 2_577
C19 O29 Na2 118.2(3) . 1_556
Na2 O29 Na2 92.91(11) 2_577 1_556
C19 O29 Na4 123.7(3) . .
Na2 O29 Na4 96.99(11) 2_577 .
Na2 O29 Na4 92.39(11) 1_556 .
H31O O31 H31P 107.9 . .
H32P O32 H32O 112.0 . .
C5 N1 O7 110.6(3) . .
C5 N1 Cu1 135.5(3) . .
O7 N1 Cu1 113.6(2) . .
C1 N2 O2 110.5(3) . .
C1 N2 Cu2 133.8(3) . .
O2 N2 Cu2 115.6(2) . .
C8 N3 O3 110.3(3) . .
C8 N3 Cu5 136.1(3) . .
O3 N3 Cu5 113.4(2) . .
C12 N4 O6 111.8(3) . .
C12 N4 Cu4 134.6(3) . .
O6 N4 Cu4 113.6(2) . .
O1 C1 N2 122.2(3) . .
O1 C1 C2 117.6(3) . .
N2 C1 C2 120.1(3) . .
C1 C2 P1 119.2(3) . .
C1 C2 H2A 107.5 . .
P1 C2 H2A 107.5 . .
C1 C2 H2B 107.5 . .
P1 C2 H2B 107.5 . .
H2A C2 H2B 107.0 . .
O13 C3 C4 109.9(5) . .
O13 C3 H3A 109.7 . .
C4 C3 H3A 109.7 . .
O13 C3 H3B 109.7 . .
C4 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 O8 121.8(4) . .
N1 C5 C18 121.0(4) . 1_545
O8 C5 C18 117.2(3) . 1_545
O16 C6 C7 110.3(5) . .
O16 C6 H6A 109.6 . .
C7 C6 H6A 109.6 . .
O16 C6 H6B 109.6 . .
C7 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O11 C8 N3 122.4(4) . .
O11 C8 C9 119.2(3) . .
N3 C8 C9 118.4(3) . .
C8 C9 P3 117.8(3) . .
C8 C9 H9A 107.9 . .
P3 C9 H9A 107.9 . .
C8 C9 H9B 107.9 . .
P3 C9 H9B 107.9 . .
H9A C9 H9B 107.2 . .
O24 C10 C11 111.0(5) . .
O24 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
O24 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N4 C12 O9 122.7(3) . .
N4 C12 C13 120.5(3) . .
O9 C12 C13 116.8(3) . .
C12 C13 P2 119.4(3) . .
C12 C13 H13A 107.5 . .
P2 C13 H13A 107.5 . .
C12 C13 H13B 107.5 . .
P2 C13 H13B 107.5 . .
H13A C13 H13B 107.0 . .
O4 C14 O5 125.9(5) . .
O4 C14 C15 117.4(5) . .
O5 C14 C15 116.6(5) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O22 C16 C17 110.5(5) . .
O22 C16 H16A 109.6 . .
C17 C16 H16A 109.6 . .
O22 C16 H16B 109.6 . .
C17 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C5 C18 P4 118.7(3) 1_565 .
C5 C18 H18A 107.6 1_565 .
P4 C18 H18A 107.6 . .
C5 C18 H18B 107.6 1_565 .
P4 C18 H18B 107.6 . .
H18A C18 H18B 107.1 . .
O29 C19 O30 123.0(4) . .
O29 C19 C20 120.8(4) . .
O30 C19 C20 116.2(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.901(3) .
Cu1 O21 1.926(3) 1_545
Cu1 O1 1.955(3) .
Cu1 N1 1.971(3) .
Cu1 O6 2.438(3) 2_567
Cu2 O3 1.863(3) .
Cu2 O12 1.899(3) .
Cu2 O11 1.947(3) .
Cu2 N2 1.970(3) .
Cu2 Na1 3.3544(16) .
Cu3 O3 1.894(3) .
Cu3 O7 1.916(3) .
Cu3 O2 1.925(3) .
Cu3 O6 1.967(3) .
Cu3 O4 2.188(3) .
Cu4 O7 1.902(3) .
Cu4 O15 1.907(3) .
Cu4 O8 1.929(3) .
Cu4 N4 1.961(3) .
Cu5 O9 1.942(3) .
Cu5 O6 1.949(3) .
Cu5 N3 1.950(3) .
Cu5 O10 1.962(3) .
Cu5 O5 2.338(3) .
Cu5 Na3 3.284(2) .
Cu5 Na4 3.3124(16) .
P1 O14 1.498(3) .
P1 O12 1.526(3) .
P1 O13 1.577(3) .
P1 C2 1.802(4) .
P2 O17 1.495(3) .
P2 O15 1.512(3) .
P2 O16 1.583(3) .
P2 C13 1.812(4) .
P3 O23 1.480(3) .
P3 O10 1.525(3) .
P3 O24 1.597(3) .
P3 C9 1.808(4) .
P3 Na3 3.207(2) .
P4 O20 1.485(3) .
P4 O21 1.523(3) .
P4 O22 1.588(3) .
P4 C18 1.810(4) .
Na1 O20 2.259(3) .
Na1 O11 2.296(3) .
Na1 O19 2.318(3) .
Na1 O18 2.319(3) .
Na1 O12 2.662(3) .
Na1 Na2 3.323(2) .
Na2 O29 2.325(3) 2_577
Na2 O18 2.393(3) .
Na2 O19 2.448(3) .
Na2 O27 2.450(3) 1_554
Na2 O29 2.467(3) 1_554
Na2 O28 2.484(3) 2_577
Na2 Na2 3.475(3) 2_576
Na2 Na4 3.581(2) 1_554
Na2 Na4 3.611(2) 2_577
Na2 H19P 2.5735 .
Na3 O5 2.219(4) .
Na3 O25 2.246(4) .
Na3 O26 2.281(4) .
Na3 O24 2.477(3) .
Na3 O10 2.646(4) .
Na3 Na4 3.560(3) .
Na3 H26O 2.6154 .
Na4 O27 2.350(3) .
Na4 O10 2.369(3) .
Na4 O28 2.399(3) .
Na4 O26 2.450(4) .
Na4 O9 2.474(3) .
Na4 O29 2.494(3) .
Na4 H28O 2.5216 .
O1 C1 1.286(5) .
O2 N2 1.413(4) .
O3 N3 1.403(4) .
O4 C14 1.251(6) .
O5 C14 1.266(6) .
O6 N4 1.431(4) .
O7 N1 1.417(4) .
O8 C5 1.300(5) .
O9 C12 1.302(5) .
O11 C8 1.295(5) .
O13 C3 1.422(7) .
O16 C6 1.457(6) .
O18 H18O 0.9498 .
O18 H18P 0.9430 .
O19 H19O 0.9735 .
O19 H19P 0.7701 .
O22 C16 1.422(6) .
O24 C10 1.449(6) .
O25 H25O 0.8532 .
O25 H25P 0.8455 .
O26 H26O 0.8483 .
O26 H26P 0.8358 .
O27 H27O 0.9116 .
O27 H27P 0.9138 .
O28 H28O 0.9031 .
O28 H28P 0.8227 .
O29 C19 1.249(5) .
O30 C19 1.265(6) .
O31 H31O 0.9530 .
O31 H31P 0.8146 .
O32 H32P 0.8588 .
O32 H32O 0.8262 .
N1 C5 1.299(5) .
N2 C1 1.306(5) .
N3 C8 1.301(5) .
N4 C12 1.299(5) .
C1 C2 1.511(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.502(8) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C18 1.504(5) 1_545
C6 C7 1.468(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.505(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.532(8) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.505(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.534(7) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.493(9) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.497(6) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
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
O18 H18O O8 0.95 1.98 2.874(4) 156.4 2_567 yes
O18 H18P O23 0.94 1.78 2.724(4) 175.9 2_577 yes
O19 H19O O14 0.97 1.98 2.939(4) 168.1 . yes
O25 H25O O31 0.85 1.99 2.802(5) 159.2 2_667 yes
O25 H25P O30 0.85 1.98 2.823(6) 174.8 2_678 yes
O26 H26P O14 0.84 1.98 2.779(4) 160.7 1_556 yes
O27 H27O O17 0.91 1.98 2.850(4) 159.0 2_568 yes
O27 H27P O14 0.91 1.88 2.780(4) 166.0 1_556 yes
O28 H28P O20 0.82 2.30 3.041(4) 150.8 2_577 yes
O28 H28P O21 0.82 2.54 3.203(4) 138.3 2_577 yes
O31 H31O O1 0.95 1.89 2.807(4) 161.5 . yes
O31 H31P O17 0.81 1.94 2.743(4) 166.9 1_554 yes
O32^a H32O^a O30 0.83 1.92 2.485(13) 125.0 . yes
O32^a H32O^a O32^a 0.83 1.79 2.41(3) 130.2 2_678 yes
O32^a H32P^a O30 0.86 2.04 2.801(14) 147.3 2_678 yes
C2 H2A O15 0.99 2.55 3.343(5) 137.3 2_567 yes
C13 H13A O17 0.99 2.31 3.254(5) 158.8 2_568 yes
C20 H20A O23 0.98 2.50 3.259(5) 134.6 . 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_4
O11 Cu2 O3 N3 2.0(2) . .
N2 Cu2 O3 N3 -179.4(3) . .
Na1 Cu2 O3 N3 -13.1(3) . .
O11 Cu2 O3 Cu3 179.1(2) . .
N2 Cu2 O3 Cu3 -2.3(2) . .
Na1 Cu2 O3 Cu3 163.94(13) . .
O7 Cu3 O3 N3 102.6(5) . .
O2 Cu3 O3 N3 -177.2(3) . .
O6 Cu3 O3 N3 16.6(3) . .
O4 Cu3 O3 N3 -79.9(3) . .
O7 Cu3 O3 Cu2 -74.3(5) . .
O2 Cu3 O3 Cu2 5.9(2) . .
O6 Cu3 O3 Cu2 -160.23(19) . .
O4 Cu3 O3 Cu2 103.2(2) . .
O23 P3 O10 Cu5 152.5(2) . .
O24 P3 O10 Cu5 -84.3(2) . .
C9 P3 O10 Cu5 28.3(3) . .
Na3 P3 O10 Cu5 -94.9(2) . .
O23 P3 O10 Na4 -15.9(3) . .
O24 P3 O10 Na4 107.2(2) . .
C9 P3 O10 Na4 -140.1(2) . .
Na3 P3 O10 Na4 96.6(2) . .
O23 P3 O10 Na3 -112.54(17) . .
O24 P3 O10 Na3 10.62(16) . .
C9 P3 O10 Na3 123.25(17) . .
O14 P1 O12 Cu2 164.48(19) . .
O13 P1 O12 Cu2 -71.6(2) . .
C2 P1 O12 Cu2 41.2(3) . .
O14 P1 O12 Na1 -24.0(3) . .
O13 P1 O12 Na1 99.9(3) . .
C2 P1 O12 Na1 -147.3(3) . .
O11 Cu2 O12 P1 159.2(2) . .
N2 Cu2 O12 P1 -19.5(2) . .
Na1 Cu2 O12 P1 174.9(3) . .
O11 Cu2 O12 Na1 -15.69(12) . .
N2 Cu2 O12 Na1 165.59(12) . .
O14 P1 O13 C3 66.1(5) . .
O12 P1 O13 C3 -58.6(5) . .
C2 P1 O13 C3 -176.8(4) . .
O17 P2 O15 Cu4 176.01(18) . .
O16 P2 O15 Cu4 -61.0(2) . .
C13 P2 O15 Cu4 53.0(3) . .
O17 P2 O16 C6 -35.8(4) . .
O15 P2 O16 C6 -161.3(4) . .
C13 P2 O16 C6 82.7(4) . .
O21 P4 O20 Na1 111.6(6) . .
O22 P4 O20 Na1 -13.0(7) . .
C18 P4 O20 Na1 -123.4(6) . .
O20 P4 O21 Cu1 -178.45(19) . 1_565
O22 P4 O21 Cu1 -52.1(2) . 1_565
C18 P4 O21 Cu1 56.7(3) . 1_565
O20 P4 O22 C16 78.7(5) . .
O21 P4 O22 C16 -48.0(5) . .
C18 P4 O22 C16 -164.2(4) . .
O23 P3 O24 C10 -23.9(4) . .
O10 P3 O24 C10 -150.8(3) . .
C9 P3 O24 C10 94.3(4) . .
Na3 P3 O24 C10 -139.3(4) . .
O23 P3 O24 Na3 115.40(16) . .
O10 P3 O24 Na3 -11.50(17) . .
C9 P3 O24 Na3 -126.48(17) . .
Cu4 O7 N1 C5 14.0(4) . .
Cu3 O7 N1 C5 153.1(3) . .
Cu4 O7 N1 Cu1 -171.67(14) . .
Cu3 O7 N1 Cu1 -32.5(3) . .
Cu1 O2 N2 C1 -12.9(4) . .
Cu3 O2 N2 C1 -167.5(3) . .
Cu1 O2 N2 Cu2 164.46(16) . .
Cu3 O2 N2 Cu2 9.9(4) . .
Cu2 O3 N3 C8 -2.3(4) . .
Cu3 O3 N3 C8 -179.4(3) . .
Cu2 O3 N3 Cu5 -177.41(15) . .
Cu3 O3 N3 Cu5 5.5(4) . .
Cu5 O6 N4 C12 19.6(4) . .
Cu3 O6 N4 C12 139.3(3) . .
Cu1 O6 N4 C12 -97.1(3) 2_567 .
Cu5 O6 N4 Cu4 -158.19(15) . .
Cu3 O6 N4 Cu4 -38.5(3) . .
Cu1 O6 N4 Cu4 85.1(2) 2_567 .
Cu1 O1 C1 N2 8.7(5) . .
Cu1 O1 C1 C2 -169.2(3) . .
O2 N2 C1 O1 2.5(5) . .
Cu2 N2 C1 O1 -174.2(3) . .
O2 N2 C1 C2 -179.7(3) . .
Cu2 N2 C1 C2 3.6(6) . .
O1 C1 C2 P1 -160.1(3) . .
N2 C1 C2 P1 22.0(5) . .
O14 P1 C2 C1 -168.5(3) . .
O12 P1 C2 C1 -43.7(4) . .
O13 P1 C2 C1 73.7(4) . .
P1 O13 C3 C4 -179.1(4) . .
O7 N1 C5 O8 -2.7(5) . .
Cu1 N1 C5 O8 -175.3(3) . .
O7 N1 C5 C18 178.5(3) . 1_545
Cu1 N1 C5 C18 5.9(6) . 1_545
Cu4 O8 C5 N1 -9.6(5) . .
Cu4 O8 C5 C18 169.2(3) . 1_545
P2 O16 C6 C7 160.6(4) . .
Cu2 O11 C8 N3 0.4(5) . .
Na1 O11 C8 N3 147.8(3) . .
Cu2 O11 C8 C9 -176.6(3) . .
Na1 O11 C8 C9 -29.3(6) . .
O3 N3 C8 O11 1.2(5) . .
Cu5 N3 C8 O11 174.7(3) . .
O3 N3 C8 C9 178.3(3) . .
Cu5 N3 C8 C9 -8.2(6) . .
O11 C8 C9 P3 -143.7(3) . .
N3 C8 C9 P3 39.1(5) . .
O23 P3 C9 C8 -177.1(3) . .
O10 P3 C9 C8 -47.9(4) . .
O24 P3 C9 C8 62.7(4) . .
Na3 P3 C9 C8 12.3(4) . .
P3 O24 C10 C11 -85.3(5) . .
Na3 O24 C10 C11 143.0(4) . .
O6 N4 C12 O9 -3.0(5) . .
Cu4 N4 C12 O9 174.2(3) . .
O6 N4 C12 C13 175.4(3) . .
Cu4 N4 C12 C13 -7.5(6) . .
Cu5 O9 C12 N4 -15.3(5) . .
Na4 O9 C12 N4 161.0(4) . .
Cu5 O9 C12 C13 166.2(3) . .
Na4 O9 C12 C13 -17.4(8) . .
N4 C12 C13 P2 18.6(5) . .
O9 C12 C13 P2 -163.0(3) . .
O17 P2 C13 C12 -167.3(3) . .
O15 P2 C13 C12 -40.9(4) . .
O16 P2 C13 C12 73.0(4) . .
Cu3 O4 C14 O5 8.9(8) . .
Cu3 O4 C14 C15 -173.4(4) . .
Na3 O5 C14 O4 -171.4(4) . .
Cu5 O5 C14 O4 0.9(8) . .
Na3 O5 C14 C15 10.8(7) . .
Cu5 O5 C14 C15 -176.8(3) . .
P4 O22 C16 C17 178.9(4) . .
O20 P4 C18 C5 -161.6(3) . 1_565
O21 P4 C18 C5 -35.2(4) . 1_565
O22 P4 C18 C5 79.7(3) . 1_565
Na2 O29 C19 O30 164.4(4) 2_577 .
Na2 O29 C19 O30 48.4(6) 1_556 .
Na4 O29 C19 O30 -66.1(6) . .
Na2 O29 C19 C20 -15.2(5) 2_577 .
Na2 O29 C19 C20 -131.2(3) 1_556 .
Na4 O29 C19 C20 114.3(4) . .
