#------------------------------------------------------------------------------
#$Date: 2022-02-22 01:34:19 +0200 (Tue, 22 Feb 2022) $
#$Revision: 273072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/44/7244456.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_7244456
loop_
_publ_author_name
'Quiñone, Delfina'
'Veiga, Nicolás'
'Savastano, Matteo'
'Torres, Julia'
'Bianchi, Antonio'
'Kremer, Carlos'
'Bazzicalupi, Carla'
_publ_section_title
;
 Supramolecular interaction of inositol phosphates with Cu(II):
 comparative study InsP6-InsP3
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01733K
_journal_year                    2022
_chemical_formula_sum            'C66 H82 Cu3 N10 O39 P6'
_chemical_formula_weight         2015.85
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-19 deposited with the CCDC.	2022-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.361(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5277(4)
_cell_length_b                   30.222(1)
_cell_length_c                   26.182(1)
_cell_measurement_reflns_used    11534
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.3500
_cell_measurement_theta_min      4.2420
_cell_volume                     8194.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SIR97 (Altomare 1999)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            64606
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.955
_diffrn_reflns_theta_min         4.100
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'sky blue'
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4148
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.078
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         22869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0756P)²+34.7902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16194
_reflns_number_total             22869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01733k2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        8194.3(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244456
_shelx_shelxl_version_number     2014/7
_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+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
Cu1 Cu 0.69501(6) 0.18511(2) 0.30261(2) 0.02585(13) Uani 1 1 d . . . . .
Cu2 Cu 0.34243(6) 0.13921(2) 0.30140(2) 0.02541(13) Uani 1 1 d . . . . .
Cu3 Cu 0.14659(6) 0.42189(2) 0.26205(2) 0.02635(14) Uani 1 1 d . . . . .
N1 N 0.8491(4) 0.20971(13) 0.26542(15) 0.0245(8) Uani 1 1 d . . . . .
C7 C 0.8769(5) 0.20441(17) 0.21807(19) 0.0300(10) Uani 1 1 d . . . . .
H7 H 0.8238 0.1863 0.1946 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9820(5) 0.22474(19) 0.20207(19) 0.0344(11) Uani 1 1 d . . . . .
H8 H 1.0003 0.2193 0.1692 0.041 Uiso 1 1 calc R U . . .
C9 C 1.0580(5) 0.25299(18) 0.2356(2) 0.0322(11) Uani 1 1 d . . . . .
H9 H 1.1285 0.2668 0.2255 0.039 Uiso 1 1 calc R U . . .
C10 C 1.0294(5) 0.26100(16) 0.28475(19) 0.0269(9) Uani 1 1 d . . . . .
C11 C 1.1000(5) 0.29135(17) 0.3215(2) 0.0320(11) Uani 1 1 d . . . . .
H11 H 1.1666 0.3080 0.3123 0.038 Uiso 1 1 calc R U . . .
C12 C 1.0709(5) 0.29590(18) 0.3691(2) 0.0351(11) Uani 1 1 d . . . . .
H12 H 1.1184 0.3157 0.3922 0.042 Uiso 1 1 calc R U . . .
C13 C 0.9691(5) 0.27127(16) 0.38532(19) 0.0289(10) Uani 1 1 d . . . . .
C14 C 0.9370(5) 0.27494(19) 0.4348(2) 0.0366(12) Uani 1 1 d . . . . .
H14 H 0.9822 0.2942 0.4593 0.044 Uiso 1 1 calc R U . . .
C15 C 0.8380(5) 0.2497(2) 0.44669(19) 0.0371(12) Uani 1 1 d . . . . .
H15 H 0.8169 0.2514 0.4796 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7688(5) 0.22159(19) 0.40935(18) 0.0315(11) Uani 1 1 d . . . . .
H16 H 0.7009 0.2051 0.4178 0.038 Uiso 1 1 calc R U . . .
N2 N 0.7974(4) 0.21763(13) 0.36166(15) 0.0248(8) Uani 1 1 d . . . . .
C17 C 0.8965(4) 0.24205(15) 0.34983(17) 0.0220(8) Uani 1 1 d . . . . .
C18 C 0.9251(4) 0.23758(15) 0.29862(17) 0.0236(9) Uani 1 1 d . . . . .
N4 N 0.7151(5) 0.12286(15) 0.3352(2) 0.0375(10) Uani 1 1 d . . . . .
C28 C 0.7636(7) 0.1099(2) 0.3830(3) 0.0498(16) Uani 1 1 d . . . . .
H28 H 0.7996 0.1308 0.4074 0.060 Uiso 1 1 calc R U . . .
C27 C 0.7620(8) 0.0649(3) 0.3980(4) 0.065(2) Uani 1 1 d . . . . .
H27 H 0.7948 0.0563 0.4319 0.078 Uiso 1 1 calc R U . . .
C26 C 0.7111(7) 0.0342(2) 0.3613(4) 0.067(2) Uani 1 1 d . . . . .
H26 H 0.7094 0.0046 0.3708 0.081 Uiso 1 1 calc R U . . .
C25 C 0.6626(6) 0.0459(2) 0.3109(4) 0.057(2) Uani 1 1 d . . . . .
C24 C 0.6094(7) 0.0160(2) 0.2691(4) 0.063(2) Uani 1 1 d . . . . .
H24 H 0.6055 -0.0141 0.2759 0.076 Uiso 1 1 calc R U . . .
C23 C 0.5662(7) 0.0306(2) 0.2210(4) 0.065(2) Uani 1 1 d . . . . .
H23 H 0.5368 0.0102 0.1950 0.078 Uiso 1 1 calc R U . . .
C22 C 0.5635(6) 0.0765(2) 0.2082(3) 0.0533(19) Uani 1 1 d . . . . .
C21 C 0.5169(6) 0.0944(3) 0.1600(3) 0.059(2) Uani 1 1 d . . . . .
H21 H 0.4850 0.0757 0.1324 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5171(6) 0.1386(3) 0.1522(3) 0.062(2) Uani 1 1 d . . . . .
H20 H 0.4859 0.1503 0.1195 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5644(5) 0.1669(2) 0.1938(2) 0.0456(15) Uani 1 1 d . . . . .
H19 H 0.5626 0.1973 0.1886 0.055 Uiso 1 1 calc R U . . .
N3 N 0.6121(4) 0.15074(16) 0.24095(18) 0.0358(10) Uani 1 1 d . . . . .
C30 C 0.6131(5) 0.1064(2) 0.2489(3) 0.0431(15) Uani 1 1 d . . . . .
C29 C 0.6648(5) 0.09176(18) 0.2998(3) 0.0440(15) Uani 1 1 d . . . . .
N5 N 0.3455(4) 0.07408(14) 0.31904(17) 0.0288(8) Uani 1 1 d . . . . .
C31 C 0.3878(5) 0.05436(18) 0.3639(2) 0.0344(11) Uani 1 1 d . . . . .
H31 H 0.4197 0.0717 0.3927 0.041 Uiso 1 1 calc R U . . .
C32 C 0.3866(6) 0.0080(2) 0.3699(3) 0.0446(14) Uani 1 1 d . . . . .
H32 H 0.4162 -0.0047 0.4022 0.054 Uiso 1 1 calc R U . . .
C33 C 0.3419(6) -0.01800(19) 0.3283(3) 0.0429(14) Uani 1 1 d . . . . .
H33 H 0.3421 -0.0486 0.3318 0.052 Uiso 1 1 calc R U . . .
C34 C 0.2950(5) 0.00176(17) 0.2794(2) 0.0356(12) Uani 1 1 d . . . . .
C35 C 0.2458(5) -0.02174(18) 0.2325(2) 0.0380(12) Uani 1 1 d . . . . .
H35 H 0.2431 -0.0525 0.2332 0.046 Uiso 1 1 calc R U . . .
C36 C 0.2037(5) -0.00083(19) 0.1878(2) 0.0390(13) Uani 1 1 d . . . . .
H36 H 0.1714 -0.0172 0.1582 0.047 Uiso 1 1 calc R U . . .
C37 C 0.2077(5) 0.04675(18) 0.1845(2) 0.0324(11) Uani 1 1 d . . . . .
C38 C 0.1672(5) 0.07122(19) 0.1388(2) 0.0362(12) Uani 1 1 d . . . . .
H38 H 0.1342 0.0568 0.1079 0.043 Uiso 1 1 calc R U . . .
C39 C 0.1768(6) 0.1160(2) 0.1403(2) 0.0386(12) Uani 1 1 d . . . . .
H39 H 0.1497 0.1325 0.1103 0.046 Uiso 1 1 calc R U . . .
C40 C 0.2277(5) 0.13764(17) 0.18731(19) 0.0300(10) Uani 1 1 d . . . . .
H40 H 0.2337 0.1683 0.1877 0.036 Uiso 1 1 calc R U . . .
N6 N 0.2671(4) 0.11548(14) 0.23067(16) 0.0274(8) Uani 1 1 d . . . . .
C41 C 0.2555(5) 0.07052(16) 0.22925(19) 0.0272(10) Uani 1 1 d . . . . .
C42 C 0.2997(5) 0.04826(17) 0.2778(2) 0.0295(10) Uani 1 1 d . . . . .
N7 N 0.1835(4) 0.46588(15) 0.31951(17) 0.0327(9) Uani 1 1 d . . . . .
C43 C 0.2375(6) 0.4589(2) 0.3679(2) 0.0410(13) Uani 1 1 d . . . . .
H43 H 0.2672 0.4306 0.3777 0.049 Uiso 1 1 calc R U . . .
C44 C 0.2524(6) 0.4927(2) 0.4057(3) 0.0506(16) Uani 1 1 d . . . . .
H44 H 0.2898 0.4866 0.4399 0.061 Uiso 1 1 calc R U . . .
C45 C 0.2112(6) 0.5345(2) 0.3914(3) 0.0482(16) Uani 1 1 d . . . . .
H45 H 0.2200 0.5570 0.4159 0.058 Uiso 1 1 calc R U . . .
C46 C 0.1557(5) 0.54324(19) 0.3398(2) 0.0390(13) Uani 1 1 d . . . . .
C47 C 0.1116(5) 0.58625(19) 0.3193(3) 0.0447(15) Uani 1 1 d . . . . .
H47 H 0.1213 0.6106 0.3413 0.054 Uiso 1 1 calc R U . . .
C48 C 0.0577(5) 0.59169(19) 0.2698(3) 0.0444(15) Uani 1 1 d . . . . .
H48 H 0.0303 0.6198 0.2581 0.053 Uiso 1 1 calc R U . . .
C49 C 0.0406(5) 0.55551(17) 0.2337(2) 0.0361(12) Uani 1 1 d . . . . .
C50 C -0.0177(5) 0.55904(19) 0.1809(3) 0.0415(14) Uani 1 1 d . . . . .
H50 H -0.0467 0.5863 0.1671 0.050 Uiso 1 1 calc R U . . .
C51 C -0.0313(5) 0.5223(2) 0.1503(2) 0.0397(13) Uani 1 1 d . . . . .
H51 H -0.0708 0.5241 0.1157 0.048 Uiso 1 1 calc R U . . .
C52 C 0.0153(5) 0.48145(18) 0.1720(2) 0.0340(11) Uani 1 1 d . . . . .
H52 H 0.0061 0.4565 0.1508 0.041 Uiso 1 1 calc R U . . .
N8 N 0.0714(4) 0.47698(14) 0.22105(17) 0.0292(9) Uani 1 1 d . . . . .
C53 C 0.0829(5) 0.51348(17) 0.2520(2) 0.0325(11) Uani 1 1 d . . . . .
C54 C 0.1420(5) 0.50727(17) 0.3055(2) 0.0322(11) Uani 1 1 d . . . . .
N9 N 0.0960(4) 0.38222(14) 0.20045(16) 0.0290(9) Uani 1 1 d . . . . .
C55 C 0.1600(6) 0.3767(2) 0.1614(2) 0.0389(12) Uani 1 1 d . . . . .
H55 H 0.2376 0.3916 0.1622 0.047 Uiso 1 1 calc R U . . .
C56 C 0.1141(7) 0.3493(3) 0.1196(2) 0.0529(17) Uani 1 1 d . . . . .
H56 H 0.1624 0.3453 0.0935 0.063 Uiso 1 1 calc R U . . .
C57 C -0.0028(7) 0.3281(2) 0.1167(2) 0.0511(16) Uani 1 1 d . . . . .
H57 H -0.0352 0.3105 0.0882 0.061 Uiso 1 1 calc R U . . .
C58 C -0.0718(6) 0.3334(2) 0.1567(2) 0.0413(13) Uani 1 1 d . . . . .
C59 C -0.1915(6) 0.3108(2) 0.1584(3) 0.0504(17) Uani 1 1 d . . . . .
H59 H -0.2305 0.2939 0.1302 0.060 Uiso 1 1 calc R U . . .
C60 C -0.2467(6) 0.3141(2) 0.2002(3) 0.0479(16) Uani 1 1 d . . . . .
H60 H -0.3231 0.2988 0.2007 0.057 Uiso 1 1 calc R U . . .
C61 C -0.1930(5) 0.34021(18) 0.2445(2) 0.0374(12) Uani 1 1 d . . . . .
C62 C -0.2430(6) 0.34149(19) 0.2902(3) 0.0424(14) Uani 1 1 d . . . . .
H62 H -0.3162 0.3251 0.2931 0.051 Uiso 1 1 calc R U . . .
C63 C -0.1842(6) 0.3669(2) 0.3307(3) 0.0434(14) Uani 1 1 d . . . . .
H63 H -0.2170 0.3681 0.3613 0.052 Uiso 1 1 calc R U . . .
C64 C -0.0724(5) 0.39126(19) 0.3254(2) 0.0361(12) Uani 1 1 d . . . . .
H64 H -0.0335 0.4087 0.3531 0.043 Uiso 1 1 calc R U . . .
N10 N -0.0210(4) 0.39027(13) 0.28300(16) 0.0283(8) Uani 1 1 d . . . . .
C65 C -0.0801(5) 0.36470(16) 0.2429(2) 0.0288(10) Uani 1 1 d . . . . .
C66 C -0.0183(5) 0.36082(17) 0.19858(19) 0.0290(10) Uani 1 1 d . . . . .
C4 C 0.4391(5) 0.33053(15) 0.37429(16) 0.0228(9) Uani 1 1 d . . . . .
H4 H 0.3464 0.3371 0.3685 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4616(4) 0.28051(15) 0.37704(16) 0.0228(9) Uani 1 1 d . . . . .
H5 H 0.5525 0.2744 0.3759 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4278(5) 0.26045(16) 0.42615(17) 0.0252(9) Uani 1 1 d . . . . .
H6 H 0.3338 0.2595 0.4234 0.030 Uiso 1 1 calc R U . . .
C1 C 0.4881(5) 0.28539(17) 0.47536(17) 0.0281(10) Uani 1 1 d . . . . .
H1 H 0.5822 0.2826 0.4799 0.034 Uiso 1 1 calc R U . . .
C2 C 0.4537(5) 0.33389(17) 0.47082(18) 0.0285(10) Uani 1 1 d . . . . .
H2 H 0.4933 0.3494 0.5026 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5072(5) 0.35206(16) 0.42459(18) 0.0273(10) Uani 1 1 d . . . . .
H3 H 0.5998 0.3455 0.4294 0.033 Uiso 1 1 calc R U . . .
P4 P 0.42397(12) 0.37839(4) 0.28655(5) 0.0249(2) Uani 1 1 d . . . . .
O41 O 0.4948(3) 0.34686(11) 0.33226(12) 0.0236(6) Uani 1 1 d . . . . .
O42 O 0.4383(3) 0.35227(12) 0.23679(13) 0.0291(7) Uani 1 1 d . . . . .
O43 O 0.2845(3) 0.38171(12) 0.29366(13) 0.0291(7) Uani 1 1 d . . . . .
O44 O 0.4979(4) 0.42086(11) 0.28773(14) 0.0320(8) Uani 1 1 d . . . . .
P5 P 0.42640(11) 0.23995(4) 0.28293(4) 0.0218(2) Uani 1 1 d . . . . .
O52 O 0.3773(3) 0.27308(11) 0.23962(12) 0.0251(7) Uani 1 1 d . . . . .
O51 O 0.3825(3) 0.25896(11) 0.33450(12) 0.0232(6) Uani 1 1 d . . . . .
O53 O 0.3518(3) 0.19713(11) 0.27147(13) 0.0264(7) Uani 1 1 d . . . . .
O54 O 0.5718(3) 0.23556(11) 0.29301(13) 0.0260(7) Uani 1 1 d . . . . .
P6 P 0.39810(14) 0.17244(5) 0.41725(5) 0.0321(3) Uani 1 1 d . . . . .
O61 O 0.4791(3) 0.21652(11) 0.43207(12) 0.0280(7) Uani 1 1 d . . . . .
O62 O 0.2576(4) 0.18100(13) 0.41436(14) 0.0362(8) Uani 1 1 d . . . . .
O63 O 0.4380(3) 0.15307(12) 0.36975(14) 0.0329(8) Uani 1 1 d . . . . .
O64 O 0.4548(4) 0.14220(14) 0.46460(16) 0.0457(10) Uani 1 1 d . . . . .
P1 P 0.53239(16) 0.23238(6) 0.55649(6) 0.0407(3) Uani 1 1 d . . . . .
O11 O 0.4468(4) 0.26627(13) 0.51896(13) 0.0351(8) Uani 1 1 d . . . . .
O12 O 0.4625(5) 0.18826(16) 0.54988(18) 0.0567(12) Uani 1 1 d . . . . .
O13 O 0.6680(4) 0.23249(15) 0.54630(15) 0.0442(10) Uani 1 1 d . . . . .
O14 O 0.5327(4) 0.25003(18) 0.61143(15) 0.0521(12) Uani 1 1 d . . . . .
P2 P 0.23732(14) 0.36888(5) 0.49703(6) 0.0357(3) Uani 1 1 d . . . . .
O21 O 0.3167(3) 0.33907(12) 0.46272(13) 0.0317(8) Uani 1 1 d . . . . .
O22 O 0.1880(7) 0.4066(3) 0.4550(3) 0.047(2) Uani 0.567(7) 1 d . . P . .
O23 O 0.3302(7) 0.3901(2) 0.5401(3) 0.0362(18) Uani 0.567(7) 1 d . . P . .
O24 O 0.1296(6) 0.3439(2) 0.5113(2) 0.0351(17) Uani 0.567(7) 1 d . . P . .
O23' O 0.2886(10) 0.4109(3) 0.5105(4) 0.043(3) Uani 0.433(7) 1 d . . P . .
O22' O 0.0998(9) 0.3642(4) 0.4751(4) 0.046(3) Uani 0.433(7) 1 d . . P . .
O24' O 0.2717(9) 0.3409(4) 0.5436(7) 0.084(5) Uani 0.433(7) 1 d . . P . .
P3 P 0.60981(16) 0.43235(5) 0.42502(6) 0.0379(3) Uani 1 1 d . . . . .
O31 O 0.4889(4) 0.39900(12) 0.42107(14) 0.0352(8) Uani 1 1 d . . . . .
O32 O 0.5900(5) 0.45649(15) 0.37303(17) 0.0504(11) Uani 1 1 d . . . . .
O33 O 0.5982(5) 0.46519(15) 0.46681(18) 0.0566(13) Uani 1 1 d . . . . .
O34 O 0.7322(4) 0.40569(14) 0.43582(18) 0.0468(10) Uani 1 1 d . . . . .
OW1 O 0.1418(3) 0.16093(12) 0.31820(14) 0.0297(7) Uani 1 1 d . . . . .
OW2 O 0.4793(5) 0.45227(16) 0.54111(16) 0.0591(13) Uani 1 1 d . . . . .
OW3 O 0.3204(4) 0.26160(17) 0.64369(16) 0.0533(12) Uani 1 1 d . . . . .
OW4 O 0.1141(4) 0.26760(17) 0.56397(17) 0.0536(12) Uani 1 1 d . . . . .
OW5 O 0.4756(5) 0.12751(18) 0.63184(19) 0.0616(13) Uani 1 1 d . . . . .
OW6 O 0.8698(5) 0.29155(19) 0.57839(18) 0.0614(13) Uani 1 1 d . . . . .
OW7 O -0.0317(5) 0.44284(18) 0.43776(19) 0.0603(13) Uani 1 1 d . . . . .
OW8 O -0.1217(5) 0.36944(17) 0.5260(2) 0.0601(13) Uani 1 1 d . . . . .
OW9 O 0.7327(6) 0.1525(2) 0.5108(2) 0.0725(16) Uani 1 1 d . . . . .
OW10 O 0.6891(14) -0.0617(4) 0.4136(4) 0.038(3) Uani 0.5 1 d . . P . .
OW11 O 0.1561(8) 0.1952(2) 0.5039(2) 0.100(2) Uani 1 1 d . . . . .
OW12 O 0.9660(8) 0.1300(3) 0.4896(3) 0.111(2) Uani 1 1 d . . . . .
OW13 O -0.1462(11) 0.5973(3) 0.0659(4) 0.153(4) Uani 1 1 d . . . . .
OW14 O 0.3187(13) -0.0940(4) 0.4126(6) 0.088(4) Uani 0.5 1 d . . P . .
OW15 O 0.0910(12) 0.0189(6) 0.0237(4) 0.099(5) Uani 0.5 1 d . . P . .
OW16 O 0.0517(12) 0.4426(5) 0.0486(7) 0.114(6) Uani 0.5 1 d . . P . .
OW17 O -0.342(3) 0.5420(6) 0.0121(7) 0.092(10) Uani 0.25 1 d . . P . .
OW18 O -0.176(2) 0.4618(10) 0.0530(8) 0.081(8) Uani 0.25 1 d . . P . .
OW19 O 0.415(2) -0.0369(10) 0.5002(7) 0.083(8) Uani 0.25 1 d . . P . .
OW20 O 0.682(4) -0.0558(16) 0.431(2) 0.15(2) Uani 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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
N2 Cu1 N3 173.25(17) . . ?
N2 Cu1 O54 88.22(15) . . ?
N3 Cu1 O54 96.72(17) . . ?
N2 Cu1 N4 97.42(19) . . ?
N3 Cu1 N4 81.7(2) . . ?
O54 Cu1 N4 140.21(16) . . ?
N2 Cu1 N1 80.46(15) . . ?
N3 Cu1 N1 93.98(17) . . ?
O54 Cu1 N1 101.78(14) . . ?
N4 Cu1 N1 118.01(16) . . ?
O53 Cu2 O63 97.08(15) . . ?
O53 Cu2 N6 89.44(15) . . ?
O63 Cu2 N6 169.22(16) . . ?
O53 Cu2 N5 167.85(16) . . ?
O63 Cu2 N5 90.86(17) . . ?
N6 Cu2 N5 81.40(17) . . ?
O53 Cu2 OW1 86.29(14) . . ?
O63 Cu2 OW1 95.91(14) . . ?
N6 Cu2 OW1 93.06(14) . . ?
N5 Cu2 OW1 102.08(14) . . ?
O43 Cu3 N7 93.77(17) . . ?
O43 Cu3 N9 92.21(16) . . ?
N7 Cu3 N9 173.99(18) . . ?
O43 Cu3 N8 155.14(16) . . ?
N7 Cu3 N8 81.87(18) . . ?
N9 Cu3 N8 92.44(17) . . ?
O43 Cu3 N10 101.29(15) . . ?
N7 Cu3 N10 99.23(17) . . ?
N9 Cu3 N10 80.16(17) . . ?
N8 Cu3 N10 103.57(16) . . ?
C7 N1 C18 117.7(4) . . ?
C7 N1 Cu1 133.1(3) . . ?
C18 N1 Cu1 109.1(3) . . ?
N1 C7 C8 123.0(5) . . ?
C9 C8 C7 119.0(5) . . ?
C8 C9 C10 120.0(5) . . ?
C9 C10 C18 117.3(5) . . ?
C9 C10 C11 123.9(5) . . ?
C18 C10 C11 118.8(4) . . ?
C12 C11 C10 120.7(5) . . ?
C11 C12 C13 122.0(5) . . ?
C14 C13 C17 117.9(5) . . ?
C14 C13 C12 123.5(5) . . ?
C17 C13 C12 118.6(4) . . ?
C15 C14 C13 119.0(5) . . ?
C14 C15 C16 120.1(5) . . ?
N2 C16 C15 122.0(5) . . ?
C16 N2 C17 118.3(4) . . ?
C16 N2 Cu1 126.1(3) . . ?
C17 N2 Cu1 115.1(3) . . ?
N2 C17 C13 122.7(4) . . ?
N2 C17 C18 117.5(4) . . ?
C13 C17 C18 119.8(4) . . ?
N1 C18 C10 122.8(4) . . ?
N1 C18 C17 117.2(4) . . ?
C10 C18 C17 120.0(4) . . ?
C28 N4 C29 118.5(6) . . ?
C28 N4 Cu1 131.0(5) . . ?
C29 N4 Cu1 110.5(4) . . ?
N4 C28 C27 121.6(7) . . ?
C26 C27 C28 118.6(8) . . ?
C25 C26 C27 122.0(7) . . ?
C26 C25 C29 115.6(7) . . ?
C26 C25 C24 126.3(7) . . ?
C29 C25 C24 118.1(8) . . ?
C23 C24 C25 121.7(7) . . ?
C24 C23 C22 122.3(7) . . ?
C21 C22 C30 117.4(7) . . ?
C21 C22 C23 125.8(7) . . ?
C30 C22 C23 116.8(8) . . ?
C20 C21 C22 121.0(6) . . ?
C21 C20 C19 119.6(8) . . ?
N3 C19 C20 121.2(7) . . ?
C19 N3 C30 119.5(5) . . ?
C19 N3 Cu1 126.7(4) . . ?
C30 N3 Cu1 113.7(4) . . ?
N3 C30 C29 116.4(5) . . ?
N3 C30 C22 121.3(7) . . ?
C29 C30 C22 122.3(6) . . ?
N4 C29 C30 117.5(5) . . ?
N4 C29 C25 123.7(7) . . ?
C30 C29 C25 118.8(6) . . ?
C31 N5 C42 117.8(5) . . ?
C31 N5 Cu2 129.2(4) . . ?
C42 N5 Cu2 113.0(3) . . ?
N5 C31 C32 122.6(6) . . ?
C33 C32 C31 119.7(6) . . ?
C32 C33 C34 119.6(5) . . ?
C42 C34 C33 116.1(5) . . ?
C42 C34 C35 118.5(5) . . ?
C33 C34 C35 125.3(5) . . ?
C36 C35 C34 122.0(5) . . ?
C35 C36 C37 121.0(5) . . ?
C41 C37 C38 117.0(5) . . ?
C41 C37 C36 118.4(5) . . ?
C38 C37 C36 124.6(5) . . ?
C39 C38 C37 119.4(5) . . ?
C38 C39 C40 120.0(5) . . ?
N6 C40 C39 121.8(5) . . ?
C40 N6 C41 118.0(4) . . ?
C40 N6 Cu2 128.5(3) . . ?
C41 N6 Cu2 113.5(3) . . ?
N6 C41 C37 123.7(5) . . ?
N6 C41 C42 115.4(4) . . ?
C37 C41 C42 120.9(5) . . ?
N5 C42 C34 124.2(5) . . ?
N5 C42 C41 116.7(4) . . ?
C34 C42 C41 119.1(5) . . ?
C43 N7 C54 118.4(5) . . ?
C43 N7 Cu3 127.9(4) . . ?
C54 N7 Cu3 113.7(4) . . ?
N7 C43 C44 122.4(6) . . ?
C45 C44 C43 119.1(6) . . ?
C44 C45 C46 119.9(6) . . ?
C45 C46 C54 116.7(6) . . ?
C45 C46 C47 125.3(5) . . ?
C54 C46 C47 118.0(6) . . ?
C48 C47 C46 121.6(5) . . ?
C47 C48 C49 121.9(6) . . ?
C53 C49 C50 117.3(5) . . ?
C53 C49 C48 118.1(6) . . ?
C50 C49 C48 124.6(5) . . ?
C51 C50 C49 119.7(5) . . ?
C50 C51 C52 119.0(6) . . ?
N8 C52 C51 122.9(5) . . ?
C52 N8 C53 118.2(5) . . ?
C52 N8 Cu3 130.7(4) . . ?
C53 N8 Cu3 111.1(4) . . ?
N8 C53 C49 122.8(5) . . ?
N8 C53 C54 116.8(5) . . ?
C49 C53 C54 120.4(5) . . ?
N7 C54 C46 123.5(5) . . ?
N7 C54 C53 116.5(5) . . ?
C46 C54 C53 120.0(5) . . ?
C55 N9 C66 118.6(5) . . ?
C55 N9 Cu3 126.5(4) . . ?
C66 N9 Cu3 114.8(3) . . ?
N9 C55 C56 121.9(6) . . ?
C57 C56 C55 120.1(6) . . ?
C56 C57 C58 119.3(6) . . ?
C57 C58 C66 117.7(6) . . ?
C57 C58 C59 123.2(6) . . ?
C66 C58 C59 119.0(6) . . ?
C60 C59 C58 120.1(6) . . ?
C59 C60 C61 122.7(6) . . ?
C62 C61 C65 117.6(5) . . ?
C62 C61 C60 123.8(6) . . ?
C65 C61 C60 118.6(6) . . ?
C63 C62 C61 119.6(5) . . ?
C62 C63 C64 119.1(5) . . ?
N10 C64 C63 122.9(6) . . ?
C64 N10 C65 117.5(5) . . ?
C64 N10 Cu3 132.9(4) . . ?
C65 N10 Cu3 109.6(3) . . ?
N10 C65 C61 123.2(5) . . ?
N10 C65 C66 117.4(4) . . ?
C61 C65 C66 119.3(5) . . ?
N9 C66 C58 122.4(5) . . ?
N9 C66 C65 117.4(4) . . ?
C58 C66 C65 120.1(5) . . ?
O41 C4 C3 108.9(4) . . ?
O41 C4 C5 107.2(3) . . ?
C3 C4 C5 109.6(4) . . ?
O51 C5 C6 106.6(4) . . ?
O51 C5 C4 110.6(4) . . ?
C6 C5 C4 112.1(4) . . ?
O61 C6 C5 108.7(4) . . ?
O61 C6 C1 105.9(4) . . ?
C5 C6 C1 113.0(4) . . ?
O11 C1 C2 110.8(4) . . ?
O11 C1 C6 109.7(4) . . ?
C2 C1 C6 110.8(4) . . ?
O21 C2 C1 109.9(4) . . ?
O21 C2 C3 110.5(4) . . ?
C1 C2 C3 107.1(4) . . ?
O31 C3 C2 110.1(4) . . ?
O31 C3 C4 109.2(4) . . ?
C2 C3 C4 110.3(4) . . ?
O44 P4 O43 116.8(2) . . ?
O44 P4 O42 108.9(2) . . ?
O43 P4 O42 112.2(2) . . ?
O44 P4 O41 108.85(19) . . ?
O43 P4 O41 106.17(18) . . ?
O42 P4 O41 102.80(18) . . ?
C4 O41 P4 125.5(3) . . ?
P4 O43 Cu3 130.5(2) . . ?
O54 P5 O53 115.62(19) . . ?
O54 P5 O52 112.53(19) . . ?
O53 P5 O52 108.53(19) . . ?
O54 P5 O51 108.60(18) . . ?
O53 P5 O51 104.73(18) . . ?
O52 P5 O51 106.14(18) . . ?
C5 O51 P5 127.2(3) . . ?
P5 O53 Cu2 139.2(2) . . ?
P5 O54 Cu1 134.9(2) . . ?
O62 P6 O63 116.7(2) . . ?
O62 P6 O64 112.0(2) . . ?
O63 P6 O64 107.7(2) . . ?
O62 P6 O61 110.5(2) . . ?
O63 P6 O61 108.1(2) . . ?
O64 P6 O61 100.6(2) . . ?
C6 O61 P6 125.1(3) . . ?
P6 O63 Cu2 132.4(2) . . ?
O13 P1 O12 116.1(3) . . ?
O13 P1 O14 109.0(3) . . ?
O12 P1 O14 109.4(3) . . ?
O13 P1 O11 110.0(2) . . ?
O12 P1 O11 106.7(3) . . ?
O14 P1 O11 105.2(2) . . ?
C1 O11 P1 122.8(3) . . ?
O23' P2 O22' 119.6(6) . . ?
O23' P2 O24 133.2(5) . . ?
O22' P2 O24 45.2(5) . . ?
O23' P2 O24' 106.7(6) . . ?
O22' P2 O24' 110.4(6) . . ?
O24 P2 O24' 65.1(5) . . ?
O23' P2 O23 41.6(5) . . ?
O22' P2 O23 143.3(5) . . ?
O24 P2 O23 117.3(4) . . ?
O24' P2 O23 66.0(5) . . ?
O23' P2 O22 65.8(5) . . ?
O22' P2 O22 67.9(5) . . ?
O24 P2 O22 111.8(4) . . ?
O24' P2 O22 167.4(6) . . ?
O23 P2 O22 107.4(4) . . ?
O23' P2 O21 115.6(4) . . ?
O22' P2 O21 107.7(4) . . ?
O24 P2 O21 111.0(3) . . ?
O24' P2 O21 93.7(5) . . ?
O23 P2 O21 109.0(3) . . ?
O22 P2 O21 98.7(3) . . ?
C2 O21 P2 126.2(3) . . ?
P2 O22 O23' 51.1(4) . . ?
P2 O22 O22' 52.2(4) . . ?
O23' O22 O22' 95.0(6) . . ?
O23' O23 P2 64.1(7) . . ?
O23' O23 O24' 119.1(9) . . ?
P2 O23 O24' 56.3(6) . . ?
O22' O24 P2 67.3(6) . . ?
O22' O24 O24' 125.0(9) . . ?
P2 O24 O24' 57.7(7) . . ?
O23 O23' P2 74.3(7) . . ?
O23 O23' O22 137.4(10) . . ?
P2 O23' O22 63.1(5) . . ?
O24 O22' P2 67.4(6) . . ?
O24 O22' O22 125.5(8) . . ?
P2 O22' O22 59.9(4) . . ?
P2 O24' O24 57.2(5) . . ?
P2 O24' O23 57.7(6) . . ?
O24 O24' O23 104.4(8) . . ?
O33 P3 O34 113.4(3) . . ?
O33 P3 O32 108.6(3) . . ?
O34 P3 O32 113.5(3) . . ?
O33 P3 O31 107.1(2) . . ?
O34 P3 O31 108.5(2) . . ?
O32 P3 O31 105.2(2) . . ?
C3 O31 P3 121.3(3) . . ?
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
Cu1 N2 1.979(4) . ?
Cu1 N3 1.985(4) . ?
Cu1 O54 1.988(3) . ?
Cu1 N4 2.061(5) . ?
Cu1 N1 2.168(4) . ?
Cu2 O53 1.928(3) . ?
Cu2 O63 1.935(4) . ?
Cu2 N6 2.011(4) . ?
Cu2 N5 2.021(4) . ?
Cu2 OW1 2.328(3) . ?
Cu3 O43 1.958(3) . ?
Cu3 N7 1.993(4) . ?
Cu3 N9 2.003(4) . ?
Cu3 N8 2.061(4) . ?
Cu3 N10 2.162(4) . ?
N1 C7 1.334(6) . ?
N1 C18 1.362(6) . ?
C7 C8 1.394(7) . ?
C8 C9 1.374(8) . ?
C9 C10 1.394(7) . ?
C10 C18 1.407(7) . ?
C10 C11 1.437(7) . ?
C11 C12 1.342(8) . ?
C12 C13 1.431(7) . ?
C13 C14 1.401(7) . ?
C13 C17 1.404(6) . ?
C14 C15 1.371(8) . ?
C15 C16 1.398(8) . ?
C16 N2 1.341(6) . ?
N2 C17 1.358(6) . ?
C17 C18 1.433(6) . ?
N4 C28 1.325(8) . ?
N4 C29 1.359(8) . ?
C28 C27 1.415(9) . ?
C27 C26 1.374(12) . ?
C26 C25 1.371(12) . ?
C25 C29 1.419(8) . ?
C25 C24 1.453(11) . ?
C24 C23 1.333(12) . ?
C23 C22 1.427(11) . ?
C22 C21 1.379(11) . ?
C22 C30 1.423(8) . ?
C21 C20 1.353(12) . ?
C20 C19 1.403(8) . ?
C19 N3 1.337(8) . ?
N3 C30 1.356(8) . ?
C30 C29 1.416(10) . ?
N5 C31 1.320(7) . ?
N5 C42 1.350(6) . ?
C31 C32 1.410(8) . ?
C32 C33 1.357(9) . ?
C33 C34 1.417(9) . ?
C34 C42 1.407(7) . ?
C34 C35 1.433(8) . ?
C35 C36 1.335(9) . ?
C36 C37 1.441(8) . ?
C37 C41 1.389(7) . ?
C37 C38 1.406(8) . ?
C38 C39 1.357(8) . ?
C39 C40 1.413(7) . ?
C40 N6 1.319(6) . ?
N6 C41 1.364(6) . ?
C41 C42 1.439(7) . ?
N7 C43 1.310(7) . ?
N7 C54 1.354(7) . ?
C43 C44 1.412(8) . ?
C44 C45 1.366(10) . ?
C45 C46 1.397(9) . ?
C46 C54 1.401(7) . ?
C46 C47 1.451(9) . ?
C47 C48 1.328(10) . ?
C48 C49 1.435(8) . ?
C49 C53 1.402(7) . ?
C49 C50 1.410(9) . ?
C50 C51 1.363(9) . ?
C51 C52 1.408(7) . ?
C52 N8 1.321(7) . ?
N8 C53 1.361(7) . ?
C53 C54 1.438(8) . ?
N9 C55 1.332(7) . ?
N9 C66 1.359(7) . ?
C55 C56 1.388(8) . ?
C56 C57 1.378(10) . ?
C57 C58 1.388(9) . ?
C58 C66 1.409(7) . ?
C58 C59 1.441(9) . ?
C59 C60 1.333(10) . ?
C60 C61 1.431(9) . ?
C61 C62 1.392(8) . ?
C61 C65 1.407(7) . ?
C62 C63 1.363(9) . ?
C63 C64 1.416(8) . ?
C64 N10 1.320(6) . ?
N10 C65 1.361(6) . ?
C65 C66 1.434(7) . ?
C4 O41 1.425(5) . ?
C4 C3 1.527(6) . ?
C4 C5 1.530(6) . ?
C5 O51 1.423(5) . ?
C5 C6 1.521(6) . ?
C6 O61 1.431(6) . ?
C6 C1 1.529(6) . ?
C1 O11 1.416(5) . ?
C1 C2 1.509(7) . ?
C2 O21 1.427(6) . ?
C2 C3 1.526(6) . ?
C3 O31 1.432(6) . ?
P4 O44 1.499(4) . ?
P4 O43 1.516(4) . ?
P4 O42 1.553(3) . ?
P4 O41 1.605(3) . ?
P5 O54 1.512(3) . ?
P5 O53 1.515(3) . ?
P5 O52 1.531(3) . ?
P5 O51 1.610(3) . ?
P6 O62 1.490(4) . ?
P6 O63 1.501(4) . ?
P6 O64 1.569(4) . ?
P6 O61 1.592(4) . ?
P1 O13 1.498(4) . ?
P1 O12 1.518(5) . ?
P1 O14 1.534(4) . ?
P1 O11 1.584(4) . ?
P2 O23' 1.400(10) . ?
P2 O22' 1.466(10) . ?
P2 O24 1.467(6) . ?
P2 O24' 1.476(16) . ?
P2 O23 1.499(7) . ?
P2 O22 1.605(7) . ?
P2 O21 1.609(4) . ?
O22 O23' 1.641(13) . ?
O22 O22' 1.718(13) . ?
O23 O23' 1.033(11) . ?
O23 O24' 1.620(14) . ?
O24 O22' 1.127(12) . ?
O24 O24' 1.584(12) . ?
P3 O33 1.498(4) . ?
P3 O34 1.503(5) . ?
P3 O32 1.525(5) . ?
P3 O31 1.612(4) . ?
