#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:27:09 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/02/7230296.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_7230296
loop_
_publ_author_name
'Bulut, Aysun'
'Maares, Maria'
'Atak, Kaan'
'Zorlu, Yunus'
'Çoşut, Bünyemin'
'Zubieta, Jon'
'Beckmann, Jens'
'Haase, Hajo'
'Yücesan, Gündoğ'
_publ_section_title
;
 Mimicking cellular phospholipid bilayer packing creates predictable
 crystalline molecular metal--organophosphonate macrocycles and cages
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2152
_journal_paper_doi               10.1039/C8CE00072G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C40 H38 Cu2 N4 O15 P4'
_chemical_formula_weight         1065.70
_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_update_record
;
2017-07-22 deposited with the CCDC.
2018-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                93.658(2)
_cell_angle_beta                 94.070(2)
_cell_angle_gamma                94.367(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2401(4)
_cell_length_b                   12.5701(4)
_cell_length_c                   13.4190(5)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.43
_cell_volume                     2048.47(12)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material
'PLATON V1.16 (Spek, 2009), SHELXTL V6.14 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL V6.14 (Bruker AXS)'
_computing_structure_solution    'SHELXTL V6.14 (Bruker AXS)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            147459
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         10259
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0314
_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)+(0.0269P)²+3.7096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                8589
_reflns_number_total             10259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00072g2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7230295--7230296.cif.'
_cod_database_code               7230296
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
C C1 0.93614(18) 0.20997(18) 0.96088(17) 0.0141(4) Uani d . . 1
H H1 0.9198 0.2768 0.9909 0.017 Uiso calc U R 1
C C2 1.04449(18) 0.19391(19) 0.94417(17) 0.0164(4) Uani d . . 1
H H2 1.1014 0.2488 0.9626 0.02 Uiso calc U R 1
C C3 1.06813(18) 0.09682(19) 0.90025(17) 0.0171(5) Uani d . . 1
H H3 1.1414 0.0845 0.8868 0.021 Uiso calc U R 1
C C4 0.98353(18) 0.01736(19) 0.87595(16) 0.0150(4) Uani d . . 1
H H4 0.9983 -0.0501 0.8461 0.018 Uiso calc U R 1
C C5 0.87701(17) 0.03796(17) 0.89599(15) 0.0111(4) Uani d . . 1
C C6 0.78039(18) -0.04002(17) 0.87552(15) 0.0112(4) Uani d . . 1
C C7 0.78601(19) -0.14636(17) 0.84270(16) 0.0152(4) Uani d . . 1
H H7 0.855 -0.1741 0.8338 0.018 Uiso calc U R 1
C C8 0.6891(2) -0.21131(18) 0.82312(17) 0.0164(5) Uani d . . 1
H H8 0.6909 -0.2841 0.7999 0.02 Uiso calc U R 1
C C9 0.58987(19) -0.16905(17) 0.83775(16) 0.0144(4) Uani d . . 1
H H9 0.5226 -0.2119 0.8234 0.017 Uiso calc U R 1
C C10 0.59040(18) -0.06332(17) 0.87360(16) 0.0120(4) Uani d . . 1
H H10 0.5225 -0.0349 0.8856 0.014 Uiso calc U R 1
C C11 0.39171(16) 0.30580(16) 0.93141(15) 0.0079(4) Uani d . . 1
C C12 0.44948(16) 0.35187(16) 1.01652(15) 0.0094(4) Uani d . . 1
H H12 0.5153 0.3231 1.0401 0.011 Uiso calc U R 1
C C13 0.41303(16) 0.44113(16) 1.06968(15) 0.0089(4) Uani d . . 1
H H13 0.4549 0.4717 1.1283 0.011 Uiso calc U R 1
C C14 0.31789(16) 0.48480(15) 1.03822(15) 0.0076(4) Uani d . . 1
C C15 0.25595(16) 0.44042(16) 0.94874(15) 0.0091(4) Uani d . . 1
C C16 0.15842(17) 0.48317(17) 0.91150(16) 0.0110(4) Uani d . . 1
H H16 0.1299 0.5399 0.9491 0.013 Uiso calc U R 1
C C17 0.10466(17) 0.44403(17) 0.82215(16) 0.0125(4) Uani d . . 1
H H17 0.0399 0.4743 0.7979 0.015 Uiso calc U R 1
C C18 0.14515(17) 0.35910(17) 0.76610(16) 0.0124(4) Uani d . . 1
H H18 0.1089 0.3337 0.7032 0.015 Uiso calc U R 1
C C19 0.23633(17) 0.31294(17) 0.80161(16) 0.0109(4) Uani d . . 1
H H19 0.261 0.2539 0.7641 0.013 Uiso calc U R 1
C C20 0.29478(16) 0.35153(16) 0.89343(15) 0.0088(4) Uani d . . 1
C C21 0.44536(19) 0.23673(19) 0.42321(17) 0.0162(4) Uani d . . 1
H H21 0.4284 0.3082 0.4382 0.019 Uiso calc U R 1
C C22 0.55447(19) 0.2152(2) 0.41953(19) 0.0198(5) Uani d . . 1
H H22 0.6115 0.2709 0.4333 0.024 Uiso calc U R 1
C C23 0.57905(19) 0.1115(2) 0.39553(19) 0.0207(5) Uani d . . 1
H H23 0.6532 0.0954 0.3914 0.025 Uiso calc U R 1
C C24 0.49413(19) 0.03133(19) 0.37755(17) 0.0165(4) Uani d . . 1
H H24 0.5092 -0.0403 0.3607 0.02 Uiso calc U R 1
C C25 0.38679(18) 0.05787(17) 0.38468(16) 0.0121(4) Uani d . . 1
C C26 0.28958(18) -0.01987(17) 0.36828(15) 0.0117(4) Uani d . . 1
C C27 0.2940(2) -0.12811(18) 0.34220(17) 0.0168(5) Uani d . . 1
H H27 0.3625 -0.1569 0.3335 0.02 Uiso calc U R 1
C C28 0.1972(2) -0.19325(19) 0.32910(19) 0.0210(5) Uani d . . 1
H H28 0.1984 -0.2673 0.3103 0.025 Uiso calc U R 1
C C29 0.0983(2) -0.14980(19) 0.34356(18) 0.0195(5) Uani d . . 1
H H29 0.0311 -0.1936 0.3367 0.023 Uiso calc U R 1
C C30 0.09969(19) -0.04117(18) 0.36828(17) 0.0160(4) Uani d . . 1
H H30 0.032 -0.0109 0.3775 0.019 Uiso calc U R 1
C C31 0.17820(16) 0.53399(16) 0.46199(15) 0.0086(4) Uani d . . 1
C C32 0.08528(17) 0.58612(16) 0.44173(15) 0.0101(4) Uani d . . 1
H H32 0.0459 0.5731 0.378 0.012 Uiso calc U R 1
C C33 0.04711(17) 0.65849(16) 0.51340(16) 0.0104(4) Uani d . . 1
H H33 -0.0168 0.694 0.4968 0.013 Uiso calc U R 1
C C34 0.10086(16) 0.67847(16) 0.60682(15) 0.0091(4) Uani d . . 1
C C35 0.19681(17) 0.62400(16) 0.63237(15) 0.0089(4) Uani d . . 1
C C36 0.25382(17) 0.63913(17) 0.72858(16) 0.0116(4) Uani d . . 1
H H36 0.2278 0.6861 0.7782 0.014 Uiso calc U R 1
C C37 0.34591(18) 0.58708(18) 0.75107(17) 0.0141(4) Uani d . . 1
H H37 0.3827 0.598 0.8161 0.017 Uiso calc U R 1
C C38 0.38631(18) 0.51774(18) 0.67886(17) 0.0142(4) Uani d . . 1
H H38 0.4506 0.4826 0.695 0.017 Uiso calc U R 1
C C39 0.33320(17) 0.50055(17) 0.58511(16) 0.0125(4) Uani d . . 1
H H39 0.3614 0.4536 0.5367 0.015 Uiso calc U R 1
C C40 0.23640(16) 0.55202(16) 0.55902(15) 0.0087(4) Uani d . . 1
Cu Cu1 0.69411(2) 0.15284(2) 0.94832(2) 0.00786(6) Uani d . . 1
Cu Cu2 0.20168(2) 0.18237(2) 0.40097(2) 0.00889(6) Uani d . . 1
H H2W 0.680(2) 0.0458(14) 1.1136(19) 0.013 Uiso d U D 1
H H3W 0.7493(17) 0.1279(18) 1.1517(17) 0.013 Uiso d U D 1
H H3O 0.5298(19) 0.2730(17) 0.780(2) 0.013 Uiso d U D 1
H H5O 0.156(2) 0.5373(18) 1.1812(17) 0.013 Uiso d U D 1
H H9W 0.195(2) 0.1467(14) 0.5950(18) 0.013 Uiso d U D 1
H H10W 0.221(2) 0.2519(14) 0.5865(19) 0.013 Uiso d U D 1
H H10O 0.341(2) 0.5276(19) 0.2977(17) 0.013 Uiso d U D 1
H H12O -0.0397(18) 0.6630(18) 0.767(2) 0.013 Uiso d U D 1
H H15W 0.1890(18) -0.0137(16) 0.6875(18) 0.013 Uiso d U D 1
H H16W 0.2687(18) 0.0600(19) 0.7258(15) 0.013 Uiso d U D 1
N N1 0.85403(14) 0.13445(14) 0.93615(13) 0.0106(3) Uani d . . 1
N N2 0.68309(15) 0.00005(14) 0.89185(13) 0.0100(3) Uani d . . 1
N N3 0.36323(15) 0.15973(14) 0.40633(13) 0.0115(3) Uani d . . 1
N N4 0.19270(15) 0.02287(14) 0.37967(13) 0.0109(3) Uani d . . 1
O O1 0.53689(12) 0.15750(12) 0.93973(11) 0.0106(3) Uani d . . 1
O O2 0.69819(13) 0.11003(12) 1.10753(12) 0.0138(3) Uani d . D 1
O O3 0.48386(12) 0.22319(12) 0.76856(11) 0.0116(3) Uani d . D 1
O O4 0.35144(12) 0.10119(12) 0.84785(11) 0.0120(3) Uani d . . 1
O O5 0.16006(12) 0.58035(12) 1.13604(11) 0.0118(3) Uani d . D 1
O O6 0.28110(12) 0.69197(11) 1.03748(11) 0.0104(3) Uani d . . 1
O O7 0.35749(12) 0.62226(12) 1.20224(11) 0.0105(3) Uani d . . 1
O O8 0.23212(13) 0.33643(12) 0.40782(11) 0.0125(3) Uani d . . 1
O O9 0.18233(14) 0.19846(13) 0.56342(12) 0.0159(3) Uani d . D 1
O O10 0.33997(12) 0.48669(13) 0.34272(12) 0.0133(3) Uani d . D 1
O O11 0.14314(12) 0.44384(12) 0.27320(11) 0.0107(3) Uani d . . 1
O O12 0.00852(12) 0.70963(12) 0.78378(11) 0.0123(3) Uani d . D 1
O O13 0.13673(12) 0.85611(12) 0.73678(11) 0.0127(3) Uani d . . 1
O O14 -0.04776(12) 0.81927(12) 0.63911(12) 0.0128(3) Uani d . . 1
O O15 0.22907(16) 0.04047(14) 0.67386(13) 0.0214(4) Uani d . D 1
P P1 0.44247(4) 0.18749(4) 0.87167(4) 0.00777(10) Uani d . . 1
P P2 0.28155(4) 0.60335(4) 1.10754(4) 0.00769(10) Uani d . . 1
P P3 0.22115(4) 0.44299(4) 0.36553(4) 0.00830(10) Uani d . . 1
P P4 0.04816(4) 0.77427(4) 0.69385(4) 0.00863(10) Uani d . . 1
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'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 C2 . . 122.2(2)
N1 C1 H1 . . 118.9
C2 C1 H1 . . 118.9
C3 C2 C1 . . 118.8(2)
C3 C2 H2 . . 120.6
C1 C2 H2 . . 120.6
C2 C3 C4 . . 119.3(2)
C2 C3 H3 . . 120.4
C4 C3 H3 . . 120.4
C3 C4 C5 . . 119.0(2)
C3 C4 H4 . . 120.5
C5 C4 H4 . . 120.5
N1 C5 C4 . . 121.3(2)
N1 C5 C6 . . 114.29(18)
C4 C5 C6 . . 124.4(2)
N2 C6 C7 . . 121.4(2)
N2 C6 C5 . . 114.49(18)
C7 C6 C5 . . 124.1(2)
C8 C7 C6 . . 118.8(2)
C8 C7 H7 . . 120.6
C6 C7 H7 . . 120.6
C9 C8 C7 . . 119.4(2)
C9 C8 H8 . . 120.3
C7 C8 H8 . . 120.3
C10 C9 C8 . . 118.8(2)
C10 C9 H9 . . 120.6
C8 C9 H9 . . 120.6
N2 C10 C9 . . 122.2(2)
N2 C10 H10 . . 118.9
C9 C10 H10 . . 118.9
C12 C11 C20 . . 119.53(18)
C12 C11 P1 . . 117.69(15)
C20 C11 P1 . . 122.77(15)
C11 C12 C13 . . 121.20(19)
C11 C12 H12 . . 119.4
C13 C12 H12 . . 119.4
C14 C13 C12 . . 121.16(19)
C14 C13 H13 . . 119.4
C12 C13 H13 . . 119.4
C13 C14 C15 . . 119.54(18)
C13 C14 P2 . . 117.94(15)
C15 C14 P2 . . 122.36(15)
C16 C15 C14 . . 122.16(19)
C16 C15 C20 . . 118.66(19)
C14 C15 C20 . . 119.15(18)
C17 C16 C15 . . 121.09(19)
C17 C16 H16 . . 119.5
C15 C16 H16 . . 119.5
C16 C17 C18 . . 120.12(19)
C16 C17 H17 . . 119.9
C18 C17 H17 . . 119.9
C19 C18 C17 . . 120.4(2)
C19 C18 H18 . . 119.8
C17 C18 H18 . . 119.8
C18 C19 C20 . . 121.18(19)
C18 C19 H19 . . 119.4
C20 C19 H19 . . 119.4
C19 C20 C15 . . 118.42(18)
C19 C20 C11 . . 122.28(19)
C15 C20 C11 . . 119.29(18)
N3 C21 C22 . . 121.9(2)
N3 C21 H21 . . 119.0
C22 C21 H21 . . 119.0
C23 C22 C21 . . 119.0(2)
C23 C22 H22 . . 120.5
C21 C22 H22 . . 120.5
C22 C23 C24 . . 119.3(2)
C22 C23 H23 . . 120.4
C24 C23 H23 . . 120.4
C25 C24 C23 . . 118.8(2)
C25 C24 H24 . . 120.6
C23 C24 H24 . . 120.6
N3 C25 C24 . . 121.6(2)
N3 C25 C26 . . 114.31(18)
C24 C25 C26 . . 124.1(2)
N4 C26 C27 . . 121.4(2)
N4 C26 C25 . . 114.39(18)
C27 C26 C25 . . 124.2(2)
C28 C27 C26 . . 119.0(2)
C28 C27 H27 . . 120.5
C26 C27 H27 . . 120.5
C27 C28 C29 . . 119.5(2)
C27 C28 H28 . . 120.2
C29 C28 H28 . . 120.2
C30 C29 C28 . . 118.5(2)
C30 C29 H29 . . 120.8
C28 C29 H29 . . 120.8
N4 C30 C29 . . 122.5(2)
N4 C30 H30 . . 118.8
C29 C30 H30 . . 118.8
C32 C31 C40 . . 119.22(18)
C32 C31 P3 . . 118.42(15)
C40 C31 P3 . . 122.35(15)
C31 C32 C33 . . 121.50(19)
C31 C32 H32 . . 119.3
C33 C32 H32 . . 119.3
C34 C33 C32 . . 121.06(19)
C34 C33 H33 . . 119.5
C32 C33 H33 . . 119.5
C33 C34 C35 . . 119.52(18)
C33 C34 P4 . . 118.40(16)
C35 C34 P4 . . 122.08(15)
C36 C35 C40 . . 118.69(18)
C36 C35 C34 . . 122.01(19)
C40 C35 C34 . . 119.30(18)
C37 C36 C35 . . 121.0(2)
C37 C36 H36 . . 119.5
C35 C36 H36 . . 119.5
C36 C37 C38 . . 120.6(2)
C36 C37 H37 . . 119.7
C38 C37 H37 . . 119.7
C39 C38 C37 . . 120.2(2)
C39 C38 H38 . . 119.9
C37 C38 H38 . . 119.9
C38 C39 C40 . . 121.1(2)
C38 C39 H39 . . 119.5
C40 C39 H39 . . 119.5
C39 C40 C35 . . 118.46(19)
C39 C40 C31 . . 122.17(19)
C35 C40 C31 . . 119.38(18)
O1 Cu1 O6 . 2_667 92.52(6)
O1 Cu1 N1 . . 170.86(7)
O6 Cu1 N1 2_667 . 92.55(7)
O1 Cu1 N2 . . 92.40(7)
O6 Cu1 N2 2_667 . 162.51(7)
N1 Cu1 N2 . . 80.58(7)
O1 Cu1 O2 . . 92.30(6)
O6 Cu1 O2 2_667 . 102.33(6)
N1 Cu1 O2 . . 94.04(7)
N2 Cu1 O2 . . 94.23(6)
O14 Cu2 O8 2_566 . 96.47(6)
O14 Cu2 N4 2_566 . 89.96(7)
O8 Cu2 N4 . . 170.09(7)
O14 Cu2 N3 2_566 . 163.94(7)
O8 Cu2 N3 . . 91.66(7)
N4 Cu2 N3 . . 80.34(7)
O14 Cu2 O9 2_566 . 95.54(6)
O8 Cu2 O9 . . 87.24(6)
N4 Cu2 O9 . . 99.68(7)
N3 Cu2 O9 . . 98.67(7)
C1 N1 C5 . . 119.28(19)
C1 N1 Cu1 . . 125.31(15)
C5 N1 Cu1 . . 115.36(14)
C10 N2 C6 . . 119.27(18)
C10 N2 Cu1 . . 125.64(15)
C6 N2 Cu1 . . 115.04(14)
C21 N3 C25 . . 119.32(19)
C21 N3 Cu2 . . 125.53(15)
C25 N3 Cu2 . . 115.02(14)
C30 N4 C26 . . 119.13(19)
C30 N4 Cu2 . . 125.25(15)
C26 N4 Cu2 . . 115.39(14)
P1 O1 Cu1 . . 141.90(10)
Cu1 O2 H2W . . 113.4(18)
Cu1 O2 H3W . . 125.8(18)
H2W O2 H3W . . 106.(2)
P1 O3 H3O . . 108.8(19)
P2 O5 H5O . . 111.9(18)
P2 O6 Cu1 . 2_667 135.63(9)
P3 O8 Cu2 . . 151.37(10)
Cu2 O9 H9W . . 116.5(19)
Cu2 O9 H10W . . 107.1(18)
H9W O9 H10W . . 111.(2)
P3 O10 H10O . . 114.1(19)
P4 O12 H12O . . 113.7(19)
P4 O14 Cu2 . 2_566 151.81(11)
H15W O15 H16W . . 106.(2)
O4 P1 O1 . . 114.99(9)
O4 P1 O3 . . 107.48(9)
O1 P1 O3 . . 110.85(9)
O4 P1 C11 . . 110.83(9)
O1 P1 C11 . . 106.73(9)
O3 P1 C11 . . 105.59(9)
O6 P2 O7 . . 116.82(9)
O6 P2 O5 . . 107.00(8)
O7 P2 O5 . . 109.40(8)
O6 P2 C14 . . 107.58(9)
O7 P2 C14 . . 108.51(9)
O5 P2 C14 . . 107.12(9)
O8 P3 O11 . . 116.18(9)
O8 P3 O10 . . 106.58(9)
O11 P3 O10 . . 110.04(9)
O8 P3 C31 . . 108.43(9)
O11 P3 C31 . . 108.71(9)
O10 P3 C31 . . 106.47(9)
O13 P4 O14 . . 114.60(9)
O13 P4 O12 . . 106.84(9)
O14 P4 O12 . . 110.51(9)
O13 P4 C34 . . 111.23(9)
O14 P4 C34 . . 106.93(9)
O12 P4 C34 . . 106.48(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.337(3)
C1 C2 . 1.388(3)
C1 H1 . 0.95
C2 C3 . 1.381(3)
C2 H2 . 0.95
C3 C4 . 1.389(3)
C3 H3 . 0.95
C4 C5 . 1.390(3)
C4 H4 . 0.95
C5 N1 . 1.353(3)
C5 C6 . 1.476(3)
C6 N2 . 1.354(3)
C6 C7 . 1.389(3)
C7 C8 . 1.387(3)
C7 H7 . 0.95
C8 C9 . 1.384(3)
C8 H8 . 0.95
C9 C10 . 1.384(3)
C9 H9 . 0.95
C10 N2 . 1.334(3)
C10 H10 . 0.95
C11 C12 . 1.370(3)
C11 C20 . 1.433(3)
C11 P1 . 1.816(2)
C12 C13 . 1.409(3)
C12 H12 . 0.95
C13 C14 . 1.376(3)
C13 H13 . 0.95
C14 C15 . 1.431(3)
C14 P2 . 1.807(2)
C15 C16 . 1.418(3)
C15 C20 . 1.432(3)
C16 C17 . 1.370(3)
C16 H16 . 0.95
C17 C18 . 1.408(3)
C17 H17 . 0.95
C18 C19 . 1.367(3)
C18 H18 . 0.95
C19 C20 . 1.418(3)
C19 H19 . 0.95
C21 N3 . 1.338(3)
C21 C22 . 1.386(3)
C21 H21 . 0.95
C22 C23 . 1.383(4)
C22 H22 . 0.95
C23 C24 . 1.389(3)
C23 H23 . 0.95
C24 C25 . 1.388(3)
C24 H24 . 0.95
C25 N3 . 1.352(3)
C25 C26 . 1.476(3)
C26 N4 . 1.353(3)
C26 C27 . 1.389(3)
C27 C28 . 1.382(3)
C27 H27 . 0.95
C28 C29 . 1.387(4)
C28 H28 . 0.95
C29 C30 . 1.383(3)
C29 H29 . 0.95
C30 N4 . 1.337(3)
C30 H30 . 0.95
C31 C32 . 1.374(3)
C31 C40 . 1.435(3)
C31 P3 . 1.805(2)
C32 C33 . 1.410(3)
C32 H32 . 0.95
C33 C34 . 1.373(3)
C33 H33 . 0.95
C34 C35 . 1.436(3)
C34 P4 . 1.810(2)
C35 C36 . 1.418(3)
C35 C40 . 1.429(3)
C36 C37 . 1.371(3)
C36 H36 . 0.95
C37 C38 . 1.403(3)
C37 H37 . 0.95
C38 C39 . 1.371(3)
C38 H38 . 0.95
C39 C40 . 1.425(3)
C39 H39 . 0.95
Cu1 O1 . 1.9252(15)
Cu1 O6 2_667 1.9463(15)
Cu1 N1 . 2.0053(18)
Cu1 N2 . 2.0104(18)
Cu1 O2 . 2.2342(15)
Cu2 O14 2_566 1.9204(15)
Cu2 O8 . 1.9392(15)
Cu2 N4 . 2.0006(18)
Cu2 N3 . 2.0160(18)
Cu2 O9 . 2.2075(16)
O1 P1 . 1.5074(15)
O2 H2W . 0.832(16)
O2 H3W . 0.838(16)
O3 P1 . 1.5864(16)
O3 H3O . 0.808(17)
O4 P1 . 1.4972(15)
O5 P2 . 1.5718(15)
O5 H5O . 0.839(17)
O6 P2 . 1.5029(15)
O6 Cu1 2_667 1.9463(15)
O7 P2 . 1.5151(15)
O8 P3 . 1.4993(15)
O9 H9W . 0.819(16)
O9 H10W . 0.825(16)
O10 P3 . 1.5727(16)
O10 H10O . 0.818(17)
O11 P3 . 1.5107(15)
O12 P4 . 1.5811(16)
O12 H12O . 0.808(17)
O13 P4 . 1.4938(15)
O14 P4 . 1.5066(15)
O14 Cu2 2_566 1.9204(15)
O15 H15W . 0.846(16)
O15 H16W . 0.833(16)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1 O6 2_667 0.95 2.53 3.016(3) 112.2
C4 H4 O13 1_645 0.95 2.62 3.421(3) 142.7
C7 H7 O12 1_645 0.95 2.57 3.492(3) 164.5
C10 H10 O1 . 0.95 2.47 2.994(3) 114.7
C21 H21 O8 . 0.95 2.46 2.980(3) 114.0
C27 H27 O3 2_656 0.95 2.56 3.446(3) 154.8
C30 H30 O14 2_566 0.95 2.43 2.914(3) 111.6
C33 H33 O9 2_566 0.95 2.63 3.575(3) 174.1
O2 H2W O4 2_657 0.832(16) 1.967(17) 2.790(2) 170.(2)
O2 H3W O13 2_667 0.838(16) 1.961(17) 2.790(2) 170.(2)
O3 H3O O7 2_667 0.808(17) 1.825(17) 2.630(2) 174.(3)
O5 H5O O11 1_556 0.839(17) 1.764(17) 2.603(2) 178.(3)
O9 H9W O15 . 0.819(16) 1.809(17) 2.626(2) 175.(3)
O10 H10O O7 1_554 0.818(17) 1.814(17) 2.630(2) 175.(3)
O12 H12O O11 2_566 0.808(17) 1.804(17) 2.611(2) 177.(3)
O15 H15W O13 1_545 0.846(16) 1.888(18) 2.710(2) 164.(2)
O15 H16W O4 . 0.833(16) 1.885(16) 2.716(2) 177.(2)
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_site_symmetry_1
_geom_torsion
N1 C1 C2 C3 . 0.2(3)
C1 C2 C3 C4 . -1.3(3)
C2 C3 C4 C5 . 0.4(3)
C3 C4 C5 N1 . 1.7(3)
C3 C4 C5 C6 . -178.9(2)
N1 C5 C6 N2 . 5.5(3)
C4 C5 C6 N2 . -173.9(2)
N1 C5 C6 C7 . -174.1(2)
C4 C5 C6 C7 . 6.4(3)
N2 C6 C7 C8 . 2.3(3)
C5 C6 C7 C8 . -178.1(2)
C6 C7 C8 C9 . -0.7(3)
C7 C8 C9 C10 . -1.3(3)
C8 C9 C10 N2 . 1.9(3)
C20 C11 C12 C13 . 2.4(3)
P1 C11 C12 C13 . -177.32(15)
C11 C12 C13 C14 . 0.3(3)
C12 C13 C14 C15 . -1.4(3)
C12 C13 C14 P2 . -176.86(15)
C13 C14 C15 C16 . -178.78(19)
P2 C14 C15 C16 . -3.5(3)
C13 C14 C15 C20 . -0.3(3)
P2 C14 C15 C20 . 174.96(15)
C14 C15 C16 C17 . 175.5(2)
C20 C15 C16 C17 . -3.0(3)
C15 C16 C17 C18 . 0.8(3)
C16 C17 C18 C19 . 1.9(3)
C17 C18 C19 C20 . -2.4(3)
C18 C19 C20 C15 . 0.1(3)
C18 C19 C20 C11 . -178.9(2)
C16 C15 C20 C19 . 2.5(3)
C14 C15 C20 C19 . -175.99(18)
C16 C15 C20 C11 . -178.48(19)
C14 C15 C20 C11 . 3.0(3)
C12 C11 C20 C19 . 174.88(19)
P1 C11 C20 C19 . -5.4(3)
C12 C11 C20 C15 . -4.1(3)
P1 C11 C20 C15 . 175.68(15)
N3 C21 C22 C23 . 1.5(4)
C21 C22 C23 C24 . -1.2(4)
C22 C23 C24 C25 . -0.3(3)
C23 C24 C25 N3 . 1.5(3)
C23 C24 C25 C26 . -179.4(2)
N3 C25 C26 N4 . -1.4(3)
C24 C25 C26 N4 . 179.6(2)
N3 C25 C26 C27 . 178.0(2)
C24 C25 C26 C27 . -1.1(3)
N4 C26 C27 C28 . -0.9(3)
C25 C26 C27 C28 . 179.8(2)
C26 C27 C28 C29 . -0.9(4)
C27 C28 C29 C30 . 1.7(4)
C28 C29 C30 N4 . -0.7(4)
C40 C31 C32 C33 . 1.3(3)
P3 C31 C32 C33 . -179.83(16)
C31 C32 C33 C34 . -0.9(3)
C32 C33 C34 C35 . -0.7(3)
C32 C33 C34 P4 . 178.89(16)
C33 C34 C35 C36 . -178.17(19)
P4 C34 C35 C36 . 2.3(3)
C33 C34 C35 C40 . 1.7(3)
P4 C34 C35 C40 . -177.85(15)
C40 C35 C36 C37 . 0.8(3)
C34 C35 C36 C37 . -179.4(2)
C35 C36 C37 C38 . 0.3(3)
C36 C37 C38 C39 . -0.6(3)
C37 C38 C39 C40 . -0.2(3)
C38 C39 C40 C35 . 1.2(3)
C38 C39 C40 C31 . -178.9(2)
C36 C35 C40 C39 . -1.5(3)
C34 C35 C40 C39 . 178.61(19)
C36 C35 C40 C31 . 178.62(18)
C34 C35 C40 C31 . -1.2(3)
C32 C31 C40 C39 . 179.9(2)
P3 C31 C40 C39 . 1.1(3)
C32 C31 C40 C35 . -0.2(3)
P3 C31 C40 C35 . -179.06(15)
C2 C1 N1 C5 . 1.8(3)
C2 C1 N1 Cu1 . -175.56(16)
C4 C5 N1 C1 . -2.8(3)
C6 C5 N1 C1 . 177.72(18)
C4 C5 N1 Cu1 . 174.84(16)
C6 C5 N1 Cu1 . -4.6(2)
C9 C10 N2 C6 . -0.4(3)
C9 C10 N2 Cu1 . -177.75(15)
C7 C6 N2 C10 . -1.7(3)
C5 C6 N2 C10 . 178.62(18)
C7 C6 N2 Cu1 . 175.89(16)
C5 C6 N2 Cu1 . -3.8(2)
C22 C21 N3 C25 . -0.2(3)
C22 C21 N3 Cu2 . -175.90(17)
C24 C25 N3 C21 . -1.3(3)
C26 C25 N3 C21 . 179.60(19)
C24 C25 N3 Cu2 . 174.82(17)
C26 C25 N3 Cu2 . -4.3(2)
C29 C30 N4 C26 . -1.1(3)
C29 C30 N4 Cu2 . 173.19(17)
C27 C26 N4 C30 . 1.9(3)
C25 C26 N4 C30 . -178.76(19)
C27 C26 N4 Cu2 . -172.92(16)
C25 C26 N4 Cu2 . 6.4(2)
Cu1 O1 P1 O4 . 125.93(15)
Cu1 O1 P1 O3 . 3.78(18)
Cu1 O1 P1 C11 . -110.72(15)
C12 C11 P1 O4 . 132.05(16)
C20 C11 P1 O4 . -47.71(19)
C12 C11 P1 O1 . 6.15(19)
C20 C11 P1 O1 . -173.61(16)
C12 C11 P1 O3 . -111.86(17)
C20 C11 P1 O3 . 68.38(18)
Cu1 O6 P2 O7 2_667 -29.94(16)
Cu1 O6 P2 O5 2_667 93.01(14)
Cu1 O6 P2 C14 2_667 -152.17(12)
C13 C14 P2 O6 . 117.58(16)
C15 C14 P2 O6 . -57.76(18)
C13 C14 P2 O7 . -9.66(18)
C15 C14 P2 O7 . 175.00(16)
C13 C14 P2 O5 . -127.67(16)
C15 C14 P2 O5 . 56.99(18)
Cu2 O8 P3 O11 . 6.9(2)
Cu2 O8 P3 O10 . -116.1(2)
Cu2 O8 P3 C31 . 129.6(2)
C32 C31 P3 O8 . -125.40(17)
C40 C31 P3 O8 . 53.45(19)
C32 C31 P3 O11 . 1.74(19)
C40 C31 P3 O11 . -179.41(16)
C32 C31 P3 O10 . 120.26(17)
C40 C31 P3 O10 . -60.90(18)
Cu2 O14 P4 O13 2_566 -145.65(19)
Cu2 O14 P4 O12 2_566 -24.9(2)
Cu2 O14 P4 C34 2_566 90.6(2)
C33 C34 P4 O13 . -128.78(17)
C35 C34 P4 O13 . 50.76(19)
C33 C34 P4 O14 . -2.98(19)
C35 C34 P4 O14 . 176.56(16)
C33 C34 P4 O12 . 115.18(17)
C35 C34 P4 O12 . -65.28(18)
