#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:56:00 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/87/7718744.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_7718744
loop_
_publ_author_name
'Khan, Yaqoot'
'Du, Yunyun'
'Yan, Li'
'Zhang, Niu'
'Zhang, Menglei'
'Ma, Hongwei'
'Li, Hui'
_publ_section_title
;
 Structural diversity of nucleotide coordination polymers of cytidine
 mono-, di-, and tri-phosphates and their selective recognition of
 tryptophan and tyrosine.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9145
_journal_page_last               9159
_journal_paper_doi               10.1039/d5dt00786k
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H20 Cu N5 O14 P3, 2(H2 O)'
_chemical_formula_sum            'C19 H24 Cu N5 O16 P3'
_chemical_formula_weight         734.88
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2kdfm1
_audit_creation_date             2024-04-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.396(2)
_cell_angle_beta                 106.502(2)
_cell_angle_gamma                93.529(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0931(4)
_cell_length_b                   9.8028(5)
_cell_length_c                   10.6048(5)
_cell_measurement_reflns_used    6737
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.56
_cell_volume                     677.83(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10034
_diffrn_reflns_point_group_measured_fraction_full 0.859
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         3.026
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5971
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0702 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.8007.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       block
_exptl_crystal_F_000             375
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.001(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5435
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.604
_reflns_Friedel_fraction_full    0.723
_reflns_Friedel_fraction_max     0.602
_reflns_number_gt                5094
_reflns_number_total             5435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00786k2.cif
_cod_data_source_block           a_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7718743--7718747.cif.'
_cod_database_code               7718744
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.776
_shelx_estimated_absorpt_t_min   0.706
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.999(9)
 0.001(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3.a Free rotating group:
 O16(H16A,H16B), O15(H15A,H15B)
3.b Ternary CH refined with riding coordinates:
 C12(H12A), C13(H13), C14(H14), C15(H15)
3.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C18(H18),
 C19(H19)
3.e X=CH2 refined with riding coordinates:
 N5(H5A,H5B)
3.f Idealised tetrahedral OH refined as rotating group:
 O12(H12), O13(H13A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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 0.13479(4) 0.66587(3) 0.68451(3) 0.01847(10) Uani 1 1 d . . . . .
N1 N 0.1494(4) 0.7675(3) 0.8742(3) 0.0214(6) Uani 1 1 d . . . . .
P1 P 0.62596(12) 0.56938(8) 0.59703(8) 0.01939(17) Uani 1 1 d . . . . .
O1 O 0.2270(4) 0.8418(2) 0.6473(2) 0.0243(5) Uani 1 1 d . . . . .
C1 C 0.1265(6) 0.3639(4) 0.6927(3) 0.0285(8) Uani 1 1 d . . . . .
H1 H 0.130329 0.342867 0.603082 0.034 Uiso 1 1 calc R U . . .
N2 N 0.1311(4) 0.4986(3) 0.7601(3) 0.0198(5) Uani 1 1 d . . . . .
P2 P 0.22624(11) 0.58787(8) 0.41175(7) 0.01633(16) Uani 1 1 d . . . . .
C2 C 0.1161(8) 0.2547(4) 0.7516(4) 0.0474(11) Uani 1 1 d . . . . .
H2 H 0.111899 0.161045 0.702402 0.057 Uiso 1 1 calc R U . . .
O2 O 0.1256(3) 0.5494(2) 0.5069(2) 0.0197(5) Uani 1 1 d . . . . .
O3 O 0.0120(4) 0.9454(3) 0.4682(3) 0.0370(6) Uani 1 1 d . . . . .
P3 P 0.19442(12) 0.88372(8) 0.51606(8) 0.02034(18) Uani 1 1 d . . . . .
C3 C 0.1122(9) 0.2866(4) 0.8847(5) 0.0603(15) Uani 1 1 d . . . . .
H3 H 0.105098 0.214277 0.926478 0.072 Uiso 1 1 calc R U . . .
N3 N 0.6402(5) 0.3989(3) 0.1274(3) 0.0275(6) Uani 1 1 d . . . . .
C4 C 0.1187(7) 0.4266(4) 0.9561(4) 0.0408(10) Uani 1 1 d . . . . .
H4 H 0.115276 0.449826 1.045923 0.049 Uiso 1 1 calc R U . . .
N4 N 0.6302(5) 0.5241(3) -0.0360(3) 0.0332(7) Uani 1 1 d . . . . .
O4 O 0.3764(4) 0.9848(3) 0.5235(3) 0.0372(6) Uani 1 1 d . . . . .
O5 O 0.1881(4) 0.7421(2) 0.3977(2) 0.0257(5) Uani 1 1 d . . . . .
C5 C 0.1304(5) 0.5307(3) 0.8910(3) 0.0220(6) Uani 1 1 d . . . . .
N5 N 0.6340(5) 0.7670(4) 0.0160(4) 0.0441(9) Uani 1 1 d . . . . .
H5A H 0.625696 0.762371 -0.067507 0.053 Uiso 1 1 calc R U . . .
H5B H 0.639248 0.847745 0.073010 0.053 Uiso 1 1 calc R U . . .
C6 C 0.1382(5) 0.6839(3) 0.9548(3) 0.0187(6) Uani 1 1 d . . . . .
O6 O 0.1717(4) 0.4909(3) 0.2729(2) 0.0279(6) Uani 1 1 d . . . . .
O7 O 0.4600(3) 0.6140(3) 0.4810(2) 0.0272(5) Uani 1 1 d . . . . .
C7 C 0.1336(6) 0.7387(4) 1.0876(3) 0.0266(8) Uani 1 1 d . . . . .
H7 H 0.128540 0.679452 1.143093 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1368(6) 0.8842(4) 1.1352(4) 0.0340(9) Uani 1 1 d . . . . .
H8 H 0.133845 0.923943 1.223759 0.041 Uiso 1 1 calc R U . . .
O8 O 0.5455(4) 0.5580(3) 0.7091(2) 0.0365(6) Uani 1 1 d . . . . .
O9 O 0.8057(3) 0.6713(2) 0.6260(3) 0.0288(5) Uani 1 1 d . . . . .
C9 C 0.1443(7) 0.9689(4) 1.0520(4) 0.0395(10) Uani 1 1 d . . . . .
H9 H 0.143671 1.066362 1.082315 0.047 Uiso 1 1 calc R U . . .
O10 O 0.6655(4) 0.4211(2) 0.5151(3) 0.0285(5) Uani 1 1 d . . . . .
C10 C 0.1528(6) 0.9071(4) 0.9210(3) 0.0340(9) Uani 1 1 d . . . . .
H10 H 0.160993 0.964866 0.864622 0.041 Uiso 1 1 calc R U . . .
O11 O 0.4836(4) 0.2618(3) 0.2282(3) 0.0313(5) Uani 1 1 d . . . . .
C11 C 0.5197(6) 0.2951(4) 0.4688(4) 0.0318(8) Uani 1 1 d . . . . .
H11A H 0.387132 0.321640 0.449730 0.038 Uiso 1 1 calc R U . . .
H11B H 0.538381 0.246529 0.539821 0.038 Uiso 1 1 calc R U . . .
O12 O 0.7378(4) 0.0162(2) 0.2726(3) 0.0358(6) Uani 1 1 d . . . . .
H12 H 0.832058 -0.018648 0.310962 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5421(5) 0.1969(3) 0.3404(4) 0.0272(7) Uani 1 1 d . . . . .
H12A H 0.452355 0.107901 0.316373 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7503(5) 0.1609(3) 0.3489(4) 0.0259(7) Uani 1 1 d . . . . .
H13 H 0.832475 0.177788 0.444260 0.031 Uiso 1 1 calc R U . . .
O13 O 0.9868(4) 0.2233(3) 0.2345(3) 0.0421(7) Uani 1 1 d . . . . .
H13A H 1.061387 0.294388 0.242639 0.063 Uiso 1 1 calc R U . . .
O14 O 0.6266(6) 0.2856(3) -0.0920(3) 0.0572(9) Uani 1 1 d . . . . .
C14 C 0.8261(5) 0.2645(3) 0.2825(4) 0.0263(7) Uani 1 1 d . . . . .
H14 H 0.867049 0.358841 0.348654 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6386(5) 0.2672(3) 0.1707(4) 0.0265(7) Uani 1 1 d . . . . .
H15 H 0.616423 0.184166 0.091595 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6315(6) 0.3936(4) -0.0063(4) 0.0320(8) Uani 1 1 d . . . . .
C17 C 0.6386(5) 0.6519(4) 0.0559(4) 0.0284(7) Uani 1 1 d . . . . .
C18 C 0.6509(6) 0.6507(4) 0.1909(4) 0.0307(8) Uani 1 1 d . . . . .
H18 H 0.659622 0.735006 0.257636 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6499(6) 0.5267(4) 0.2209(4) 0.0311(8) Uani 1 1 d . . . . .
H19 H 0.656077 0.526510 0.309589 0.037 Uiso 1 1 calc R U . . .
O16 O 0.6020(7) 0.9650(5) -0.1354(5) 0.0811(13) Uani 1 1 d G . . . .
H16A H 0.501226 1.000271 -0.172274 0.122 Uiso 1 1 d G U . . .
H16B H 0.700108 1.028065 -0.119183 0.122 Uiso 1 1 d G U . . .
O15 O 0.7336(6) 0.9388(3) 0.6019(5) 0.0618(10) Uani 1 1 d G . . . .
H15A H 0.748407 0.868577 0.635666 0.093 Uiso 1 1 d G U . . .
H15B H 0.694746 0.908608 0.515037 0.093 Uiso 1 1 d G 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 81.27(11) . . ?
N1 Cu1 O9 87.61(11) . 1_455 ?
O1 Cu1 N1 92.72(10) . . ?
O1 Cu1 N2 161.73(10) . . ?
O1 Cu1 O9 100.65(9) . 1_455 ?
N2 Cu1 O9 96.35(10) . 1_455 ?
O2 Cu1 N1 173.88(11) . . ?
O2 Cu1 O1 92.69(9) . . ?
O2 Cu1 N2 92.71(10) . . ?
O2 Cu1 O9 94.19(9) . 1_455 ?
C6 N1 Cu1 115.1(2) . . ?
C10 N1 Cu1 125.2(2) . . ?
C10 N1 C6 119.5(3) . . ?
O8 P1 O7 109.51(14) . . ?
O8 P1 O10 112.83(15) . . ?
O9 P1 O7 104.16(14) . . ?
O9 P1 O8 120.06(16) . . ?
O9 P1 O10 106.08(13) . . ?
O10 P1 O7 102.49(14) . . ?
P3 O1 Cu1 131.77(14) . . ?
N2 C1 H1 119.0 . . ?
N2 C1 C2 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
C1 N2 Cu1 126.0(2) . . ?
C1 N2 C5 119.5(3) . . ?
C5 N2 Cu1 114.4(2) . . ?
O2 P2 O5 110.05(12) . . ?
O2 P2 O7 109.99(13) . . ?
O6 P2 O2 116.79(14) . . ?
O6 P2 O5 107.58(13) . . ?
O6 P2 O7 110.65(14) . . ?
O7 P2 O5 100.53(13) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
P2 O2 Cu1 126.88(14) . . ?
O1 P3 O4 110.83(15) . . ?
O1 P3 O5 107.13(12) . . ?
O3 P3 O1 117.08(15) . . ?
O3 P3 O4 109.22(16) . . ?
O3 P3 O5 107.33(14) . . ?
O4 P3 O5 104.41(13) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C16 N3 C15 120.3(3) . . ?
C19 N3 C15 119.2(3) . . ?
C19 N3 C16 120.5(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C17 N4 C16 124.8(3) . . ?
P2 O5 P3 128.60(15) . . ?
N2 C5 C4 121.6(3) . . ?
N2 C5 C6 114.3(3) . . ?
C4 C5 C6 124.1(3) . . ?
H5A N5 H5B 120.0 . . ?
C17 N5 H5A 120.0 . . ?
C17 N5 H5B 120.0 . . ?
N1 C6 C5 114.7(3) . . ?
N1 C6 C7 121.9(3) . . ?
C7 C6 C5 123.4(3) . . ?
P2 O7 P1 139.54(16) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
P1 O9 Cu1 136.15(14) . 1_655 ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C11 O10 P1 121.6(2) . . ?
N1 C10 C9 121.7(3) . . ?
N1 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C15 O11 C12 109.2(3) . . ?
O10 C11 H11A 109.8 . . ?
O10 C11 H11B 109.8 . . ?
O10 C11 C12 109.5(3) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C13 O12 H12 109.5 . . ?
O11 C12 C11 109.5(3) . . ?
O11 C12 H12A 108.3 . . ?
O11 C12 C13 106.2(3) . . ?
C11 C12 H12A 108.3 . . ?
C11 C12 C13 116.0(3) . . ?
C13 C12 H12A 108.3 . . ?
O12 C13 C12 109.5(3) . . ?
O12 C13 H13 111.1 . . ?
O12 C13 C14 111.7(3) . . ?
C12 C13 H13 111.1 . . ?
C14 C13 C12 102.2(3) . . ?
C14 C13 H13 111.1 . . ?
C14 O13 H13A 109.5 . . ?
C13 C14 H14 109.1 . . ?
O13 C14 C13 113.7(3) . . ?
O13 C14 H14 109.1 . . ?
O13 C14 C15 114.2(3) . . ?
C15 C14 C13 101.2(3) . . ?
C15 C14 H14 109.1 . . ?
N3 C15 C14 113.3(3) . . ?
N3 C15 H15 110.1 . . ?
O11 C15 N3 107.4(3) . . ?
O11 C15 C14 105.6(3) . . ?
O11 C15 H15 110.1 . . ?
C14 C15 H15 110.1 . . ?
N3 C16 N4 115.2(3) . . ?
O14 C16 N3 123.7(4) . . ?
O14 C16 N4 121.1(3) . . ?
N4 C17 C18 117.3(3) . . ?
N5 C17 N4 119.4(3) . . ?
N5 C17 C18 123.3(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 H18 120.6 . . ?
N3 C19 H19 118.3 . . ?
C18 C19 N3 123.4(3) . . ?
C18 C19 H19 118.3 . . ?
H16A O16 H16B 104.5 . . ?
H15A O15 H15B 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.980(3) . ?
Cu1 O1 1.976(2) . ?
Cu1 N2 1.998(3) . ?
Cu1 O2 1.925(2) . ?
Cu1 O9 2.246(2) 1_455 ?
N1 C6 1.338(4) . ?
N1 C10 1.331(4) . ?
P1 O7 1.612(2) . ?
P1 O8 1.481(2) . ?
P1 O9 1.479(2) . ?
P1 O10 1.583(2) . ?
O1 P3 1.508(2) . ?
C1 H1 0.9300 . ?
C1 N2 1.330(4) . ?
C1 C2 1.374(5) . ?
N2 C5 1.347(4) . ?
P2 O2 1.496(2) . ?
P2 O5 1.588(2) . ?
P2 O6 1.469(2) . ?
P2 O7 1.587(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(6) . ?
O3 P3 1.475(3) . ?
P3 O4 1.550(3) . ?
P3 O5 1.612(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(5) . ?
N3 C15 1.474(4) . ?
N3 C16 1.389(5) . ?
N3 C19 1.374(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(5) . ?
N4 C16 1.391(5) . ?
N4 C17 1.369(5) . ?
C5 C6 1.476(4) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C17 1.299(5) . ?
C6 C7 1.387(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(5) . ?
O10 C11 1.445(4) . ?
C10 H10 0.9300 . ?
O11 C12 1.456(4) . ?
O11 C15 1.405(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.515(5) . ?
O12 H12 0.8200 . ?
O12 C13 1.431(4) . ?
C12 H12A 0.9800 . ?
C12 C13 1.523(5) . ?
C13 H13 0.9800 . ?
C13 C14 1.523(5) . ?
O13 H13A 0.8200 . ?
O13 C14 1.416(4) . ?
O14 C16 1.204(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.517(5) . ?
C15 H15 0.9800 . ?
C17 C18 1.412(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.331(5) . ?
C19 H19 0.9300 . ?
O16 H16A 0.8501 . ?
O16 H16B 0.8499 . ?
O15 H15A 0.8500 . ?
O15 H15B 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
_geom_hbond_publ_flag
O12 H12 O3 0.82 1.92 2.676(4) 153.6 1_645 yes
O13 H13A O6 0.82 1.95 2.741(4) 162.7 1_655 yes
O15 H15A O9 0.85 1.98 2.761(4) 151.5 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C6 C5 3.9(4) . . . . ?
Cu1 N1 C6 C7 -175.8(3) . . . . ?
Cu1 N1 C10 C9 173.8(3) . . . . ?
Cu1 O1 P3 O3 85.6(2) . . . . ?
Cu1 O1 P3 O4 -148.22(18) . . . . ?
Cu1 O1 P3 O5 -34.9(2) . . . . ?
Cu1 N2 C5 C4 177.0(3) . . . . ?
Cu1 N2 C5 C6 -1.6(4) . . . . ?
N1 C6 C7 C8 1.3(5) . . . . ?
P1 O10 C11 C12 151.1(2) . . . . ?
O1 P3 O5 P2 -4.9(2) . . . . ?
C1 N2 C5 C4 -2.1(5) . . . . ?
C1 N2 C5 C6 179.3(3) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
N2 C1 C2 C3 -0.5(7) . . . . ?
N2 C5 C6 N1 -1.5(4) . . . . ?
N2 C5 C6 C7 178.3(3) . . . . ?
C2 C1 N2 Cu1 -177.3(3) . . . . ?
C2 C1 N2 C5 1.6(6) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
O2 P2 O5 P3 42.7(2) . . . . ?
O2 P2 O7 P1 24.4(3) . . . . ?
O3 P3 O5 P2 -131.4(2) . . . . ?
C3 C4 C5 N2 1.5(7) . . . . ?
C3 C4 C5 C6 179.9(4) . . . . ?
C4 C5 C6 N1 180.0(4) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
N4 C17 C18 C19 -1.2(6) . . . . ?
O4 P3 O5 P2 112.7(2) . . . . ?
O5 P2 O2 Cu1 -47.5(2) . . . . ?
O5 P2 O7 P1 140.4(2) . . . . ?
C5 C6 C7 C8 -178.4(3) . . . . ?
N5 C17 C18 C19 178.4(4) . . . . ?
C6 N1 C10 C9 -0.2(6) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
O6 P2 O2 Cu1 -170.45(15) . . . . ?
O6 P2 O5 P3 170.97(19) . . . . ?
O6 P2 O7 P1 -106.1(3) . . . . ?
O7 P1 O9 Cu1 -146.3(2) . . . 1_655 ?
O7 P1 O10 C11 -70.9(3) . . . . ?
O7 P2 O2 Cu1 62.4(2) . . . . ?
O7 P2 O5 P3 -73.2(2) . . . . ?
C7 C8 C9 C10 -1.3(7) . . . . ?
C8 C9 C10 N1 1.5(7) . . . . ?
O8 P1 O7 P2 -35.2(3) . . . . ?
O8 P1 O9 Cu1 90.8(2) . . . 1_655 ?
O8 P1 O10 C11 46.7(3) . . . . ?
O9 P1 O7 P2 -164.8(2) . . . . ?
O9 P1 O10 C11 -179.9(3) . . . . ?
O10 P1 O7 P2 84.8(3) . . . . ?
O10 P1 O9 Cu1 -38.5(3) . . . 1_655 ?
O10 C11 C12 O11 -68.3(4) . . . . ?
O10 C11 C12 C13 51.9(4) . . . . ?
C10 N1 C6 C5 178.5(3) . . . . ?
C10 N1 C6 C7 -1.2(5) . . . . ?
O11 C12 C13 O12 -94.8(3) . . . . ?
O11 C12 C13 C14 23.7(3) . . . . ?
C11 C12 C13 O12 143.3(3) . . . . ?
C11 C12 C13 C14 -98.2(3) . . . . ?
O12 C13 C14 O13 -42.6(4) . . . . ?
O12 C13 C14 C15 80.4(3) . . . . ?
C12 O11 C15 N3 -145.2(3) . . . . ?
C12 O11 C15 C14 -24.0(3) . . . . ?
C12 C13 C14 O13 -159.5(3) . . . . ?
C12 C13 C14 C15 -36.6(3) . . . . ?
C13 C14 C15 N3 155.3(3) . . . . ?
C13 C14 C15 O11 38.0(3) . . . . ?
O13 C14 C15 N3 -82.1(3) . . . . ?
O13 C14 C15 O11 160.6(2) . . . . ?
C15 N3 C16 N4 178.9(3) . . . . ?
C15 N3 C16 O14 -1.6(6) . . . . ?
C15 N3 C19 C18 -179.6(4) . . . . ?
C15 O11 C12 C11 125.9(3) . . . . ?
C15 O11 C12 C13 -0.1(3) . . . . ?
C16 N3 C15 O11 -126.1(3) . . . . ?
C16 N3 C15 C14 117.7(4) . . . . ?
C16 N3 C19 C18 0.2(6) . . . . ?
C16 N4 C17 N5 -179.2(4) . . . . ?
C16 N4 C17 C18 0.5(6) . . . . ?
C17 N4 C16 N3 0.7(5) . . . . ?
C17 N4 C16 O14 -178.9(4) . . . . ?
C17 C18 C19 N3 0.9(6) . . . . ?
C19 N3 C15 O11 53.8(4) . . . . ?
C19 N3 C15 C14 -62.5(4) . . . . ?
C19 N3 C16 N4 -1.0(5) . . . . ?
C19 N3 C16 O14 178.5(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.999(9)
2 0.001(9)
