#------------------------------------------------------------------------------
#$Date: 2026-05-26 00:38:32 +0200 (Tue 26 de May de 2026) $
#$Revision: 306088 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252030.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_7252030
loop_
_publ_author_name
'Carmona-Sepúlveda, Isis P'
'Kerenick, Adelaide R.'
'Fenton, Julie L.'
_publ_section_title
;
 Solvent-Induced Structural and Optical Transformations in a Hybrid Copper
 Phosphate Framework
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D6CE00295A
_journal_year                    2026
_chemical_formula_moiety
'C20 H18 Cu2 N4 O8 P2, C20 H18 Cu2 N4 O4 P, H O4 P'
_chemical_formula_sum            'C40 H38 Cu4 N8 O16 P4'
_chemical_formula_weight         1264.82
_chemical_name_systematic        Cu4(4,4?-bipy)4(H2PO4)4?7H2O
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-10-20
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-20 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                76.181(2)
_cell_angle_beta                 89.867(2)
_cell_angle_gamma                89.996(2)
_cell_formula_units_Z            2
_cell_length_a                   8.87240(10)
_cell_length_b                   16.9583(3)
_cell_length_c                   17.6998(4)
_cell_measurement_reflns_used    22193
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      75.9510
_cell_measurement_theta_min      2.5570
_cell_volume                     2586.04(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix-Arc 150'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34946
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.212
_diffrn_reflns_theta_min         2.571
_exptl_absorpt_coefficient_mu    3.656
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'CrysAlisPro 1.171.44.117a (Rigaku Oxford Diffraction, 2025)'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       plate
_exptl_crystal_F_000             1276
_exptl_crystal_preparation       'As described in main text'
_exptl_crystal_recrystallization_method 'As described in main text'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.00080(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         10260
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.1292
_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)+(0.0435P)²+67.6562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2828
_refine_ls_wR_factor_ref         0.2856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9048
_reflns_number_total             10260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00295a4.cif
_cod_data_source_block           copyipcs270_auto_abs_correction
_cod_database_code               7252030
_shelx_shelxl_version_number     2019/3
_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   0.838
_shelx_estimated_absorpt_t_min   0.575
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C19(H19), C11(H11), C9(H9), C23(H23), C34(H34), C29(H29), C1(H1),
 C40(H40), C24(H24), C20(H20), C12(H12), C13(H13), C30(H30), C2(H2), C7(H7),
 C32(H32), C3(H3), C17(H17), C38(H38), C33(H33), C37(H37), C14(H14A), C27(H27),
 C28(H28), C39(H39), C31(H31), C4(H4), C8(H8), C21(H21), C18(H18), C22(H22)
3.b Idealised tetrahedral OH refined as rotating group:
 O15(H15), O14(H14), O4(H4A), O11(H11A), O10(H10A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'As described in main text'
_olex2_submission_special_instructions 'No special instructions were received'
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 -0.12552(16) 0.64892(8) -0.01294(8) 0.0304(4) Uani 1 1 d . . . . .
Cu2 Cu 0.13019(18) 0.14679(9) 0.48389(8) 0.0354(4) Uani 1 1 d . . . . .
Cu3 Cu -0.1196(2) 0.36627(9) 0.50138(9) 0.0416(4) Uani 1 1 d . . . . .
Cu4 Cu 0.1345(2) 0.87058(9) 0.00460(9) 0.0465(5) Uani 1 1 d . . . . .
P2 P -0.4969(3) 0.62747(13) -0.00864(14) 0.0284(5) Uani 1 1 d . . . A -1
P3 P 0.5028(3) 0.12898(13) 0.49417(14) 0.0300(5) Uani 1 1 d . . . . .
P4 P -0.4839(3) 0.37259(13) 0.50962(16) 0.0316(6) Uani 1 1 d . . . . .
P1 P 0.5048(3) 0.12624(14) -0.00154(16) 0.0355(6) Uani 1 1 d . . . . .
O8 O -0.3649(7) 0.6764(4) 0.0123(4) 0.0274(13) Uani 1 1 d . . . . .
O6 O -0.5500(7) 0.5600(4) 0.0570(4) 0.0304(14) Uani 1 1 d . . . . .
O15 O 0.6285(9) 0.1880(4) 0.4564(5) 0.047(2) Uani 1 1 d . . . . .
H15 H 0.599216 0.236051 0.451697 0.071 Uiso 1 1 calc R U . . .
O7 O -0.4457(10) 0.5921(4) -0.0782(4) 0.047(2) Uani 1 1 d . . . . .
O16 O 0.5617(10) 0.0613(4) 0.5565(4) 0.0451(19) Uani 1 1 d . . . . .
O13 O 0.3748(8) 0.1771(4) 0.5200(6) 0.051(2) Uani 1 1 d . . . . .
N1 N -0.0691(9) 0.5553(4) 0.0670(5) 0.0302(17) Uani 1 1 d . . . . .
O12 O -0.3625(10) 0.3328(4) 0.4742(5) 0.049(2) Uani 1 1 d . . . . .
O2 O 0.5960(10) 0.0834(4) -0.0534(5) 0.053(2) Uani 1 1 d . . . . .
N3 N 0.0794(9) 0.0535(4) 0.5652(4) 0.0276(16) Uani 1 1 d . . . . .
N7 N -0.0780(9) 0.2769(5) 0.5875(5) 0.0311(17) Uani 1 1 d . . . . .
O14 O 0.4371(13) 0.0943(4) 0.4270(5) 0.068(3) Uani 1 1 d . . . . .
H14 H 0.462990 0.045537 0.433338 0.102 Uiso 1 1 calc R U . . .
O4 O 0.4102(11) 0.1918(5) -0.0556(5) 0.053(2) Uani 1 1 d . . . . .
H4A H 0.350662 0.212657 -0.028919 0.080 Uiso 1 1 calc R U . . .
N2 N 0.0963(8) 0.2339(4) 0.3961(4) 0.0257(15) Uani 1 1 d . . . . .
O11 O -0.5829(10) 0.3057(5) 0.5628(5) 0.051(2) Uani 1 1 d . . . . .
H11A H -0.589004 0.265383 0.543130 0.077 Uiso 1 1 calc R U . . .
N4 N -0.0914(8) -0.2624(4) 0.8981(4) 0.0260(16) Uani 1 1 d . . . . .
O9 O -0.5789(10) 0.4332(4) 0.4511(5) 0.050(2) Uani 1 1 d . . . . .
O10 O -0.4104(12) 0.4167(4) 0.5669(5) 0.059(2) Uani 1 1 d . . . . .
H10A H -0.414903 0.467121 0.548536 0.088 Uiso 1 1 calc R U . . .
N5 N 0.0908(12) 0.7810(5) 0.0902(5) 0.043(2) Uani 1 1 d . . . . .
O5 O -0.6319(9) 0.6854(5) -0.0391(6) 0.059(3) Uani 1 1 d . . . . .
O3 O 0.4003(10) 0.0656(5) 0.0528(5) 0.051(2) Uani 1 1 d . . . . .
N6 N -0.0774(10) 0.4586(5) 0.4198(5) 0.0364(19) Uani 1 1 d . . . . .
O1 O 0.6053(11) 0.1655(4) 0.0484(6) 0.063(3) Uani 1 1 d . . . . .
C15 C 0.0101(10) -0.0742(5) 0.6941(5) 0.0262(18) Uani 1 1 d . . . . .
C10 C 0.0723(10) 0.5364(5) 0.0889(5) 0.0271(19) Uani 1 1 d . . . . .
H10 H 0.151101 0.568297 0.060517 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0869(10) -0.1837(6) 0.8089(5) 0.0292(19) Uani 1 1 d . . . . .
H19 H 0.189513 -0.172716 0.794874 0.035 Uiso 1 1 calc R U . . .
C6 C -0.0048(10) 0.4245(5) 0.1926(5) 0.0262(18) Uani 1 1 d . . . . .
C11 C -0.0650(11) 0.0365(6) 0.5872(6) 0.034(2) Uani 1 1 d . . . . .
H11 H -0.143433 0.068715 0.559059 0.041 Uiso 1 1 calc R U . . .
N8 N 0.0937(11) -0.0391(5) 0.9205(5) 0.041(2) Uani 1 1 d . . . . .
C5 C 0.0358(9) 0.3594(5) 0.2625(5) 0.0223(17) Uani 1 1 d . . . . .
C26 C 0.0249(12) 0.6541(5) 0.2197(5) 0.031(2) Uani 1 1 d . . . . .
C9 C 0.1104(10) 0.4737(6) 0.1496(5) 0.0290(19) Uani 1 1 d . . . . .
H9 H 0.213285 0.463003 0.163054 0.035 Uiso 1 1 calc R U . . .
C16 C -0.0250(11) -0.1397(5) 0.7639(5) 0.0284(19) Uani 1 1 d . . . . .
C35 C -0.0096(12) 0.1541(6) 0.7198(6) 0.032(2) Uani 1 1 d . . . . .
C23 C 0.0668(12) 0.4826(6) 0.3982(6) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.147049 0.454850 0.428831 0.044 Uiso 1 1 calc R U . . .
C36 C 0.0161(12) 0.0875(5) 0.7891(5) 0.031(2) Uani 1 1 d . . . . .
C34 C 0.0956(13) 0.1991(6) 0.6746(6) 0.038(2) Uani 1 1 d . . . . .
H34 H 0.198301 0.187954 0.688220 0.046 Uiso 1 1 calc R U . . .
C29 C 0.1737(12) 0.6743(6) 0.1984(6) 0.036(2) Uani 1 1 d . . . . .
H29 H 0.254133 0.645748 0.228264 0.043 Uiso 1 1 calc R U . . .
C1 C -0.0471(11) 0.2561(6) 0.3747(6) 0.035(2) Uani 1 1 d . . . . .
H1 H -0.126770 0.228113 0.405873 0.042 Uiso 1 1 calc R U . . .
C40 C 0.1970(13) 0.0066(7) 0.8789(7) 0.045(3) Uani 1 1 d . . . . .
H40 H 0.298545 -0.003639 0.895200 0.054 Uiso 1 1 calc R U . . .
C24 C 0.1025(12) 0.5432(6) 0.3362(6) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.205275 0.556184 0.324104 0.044 Uiso 1 1 calc R U . . .
C20 C 0.0514(10) -0.2432(6) 0.8739(6) 0.031(2) Uani 1 1 d . . . . .
H20 H 0.131520 -0.272372 0.903487 0.038 Uiso 1 1 calc R U . . .
C25 C -0.0117(13) 0.5871(6) 0.2892(6) 0.038(2) Uani 1 1 d . . . . .
C12 C -0.1019(12) -0.0271(6) 0.6503(6) 0.037(2) Uani 1 1 d . . . . .
H12 H -0.204762 -0.038472 0.663632 0.044 Uiso 1 1 calc R U . . .
C13 C 0.1872(11) 0.0065(6) 0.6068(6) 0.037(2) Uani 1 1 d . . . . .
H13 H 0.289387 0.017703 0.591913 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2039(12) 0.7368(6) 0.1331(6) 0.038(2) Uani 1 1 d . . . . .
H30 H 0.305687 0.749029 0.118002 0.045 Uiso 1 1 calc R U . . .
C2 C -0.0848(10) 0.3169(6) 0.3103(6) 0.034(2) Uani 1 1 d . . . . .
H2 H -0.187176 0.330331 0.297918 0.041 Uiso 1 1 calc R U . . .
C7 C -0.1494(11) 0.4415(7) 0.1674(7) 0.043(3) Uani 1 1 d . . . . .
H7 H -0.229810 0.407912 0.191911 0.052 Uiso 1 1 calc R U . . .
C32 C -0.1612(15) 0.1732(6) 0.6958(6) 0.044(3) Uani 1 1 d . . . . .
H32 H -0.242040 0.144215 0.725128 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2069(12) 0.2726(7) 0.3480(7) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.308437 0.255864 0.358490 0.056 Uiso 1 1 calc R U . . .
C17 C -0.1742(13) -0.1585(7) 0.7888(6) 0.047(3) Uani 1 1 d . . . . .
H17 H -0.257111 -0.130719 0.760497 0.056 Uiso 1 1 calc R U . . .
C38 C -0.0443(15) -0.0212(6) 0.8998(6) 0.045(3) Uani 1 1 d . . . . .
H38 H -0.122113 -0.052307 0.929831 0.054 Uiso 1 1 calc R U . . .
C33 C 0.0657(12) 0.2594(6) 0.6107(7) 0.039(2) Uani 1 1 d . . . . .
H33 H 0.146293 0.289543 0.582128 0.046 Uiso 1 1 calc R U . . .
C37 C -0.0873(14) 0.0425(6) 0.8347(6) 0.043(3) Uani 1 1 d . . . . .
H37 H -0.191224 0.052811 0.823767 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1572(11) -0.0565(6) 0.6696(6) 0.038(2) Uani 1 1 d . . . . .
H14A H 0.237692 -0.088170 0.696410 0.046 Uiso 1 1 calc R U . . .
C27 C -0.0913(15) 0.6994(6) 0.1756(6) 0.045(3) Uani 1 1 d . . . . .
H27 H -0.194102 0.688300 0.189099 0.054 Uiso 1 1 calc R U . . .
C28 C -0.0517(14) 0.7602(6) 0.1125(6) 0.042(3) Uani 1 1 d . . . . .
H28 H -0.130787 0.789716 0.082273 0.051 Uiso 1 1 calc R U . . .
C39 C 0.1721(13) 0.0690(7) 0.8128(7) 0.048(3) Uani 1 1 d . . . . .
H39 H 0.253581 0.098300 0.784354 0.057 Uiso 1 1 calc R U . . .
C31 C -0.1906(14) 0.2327(6) 0.6311(6) 0.044(3) Uani 1 1 d . . . . .
H31 H -0.292378 0.243989 0.615625 0.053 Uiso 1 1 calc R U . . .
C4 C 0.1761(11) 0.3353(7) 0.2844(7) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.258232 0.362654 0.254783 0.060 Uiso 1 1 calc R U . . .
C8 C -0.1791(11) 0.5079(7) 0.1062(7) 0.044(3) Uani 1 1 d . . . . .
H8 H -0.280829 0.520347 0.091443 0.053 Uiso 1 1 calc R U . . .
C21 C -0.1834(17) 0.5013(8) 0.3755(8) 0.063(4) Uani 1 1 d . U . . .
H21 H -0.285684 0.487446 0.388046 0.076 Uiso 1 1 calc R U . . .
C18 C -0.1962(13) -0.2192(7) 0.8560(7) 0.050(3) Uani 1 1 d . U . . .
H18 H -0.297370 -0.230222 0.872978 0.059 Uiso 1 1 calc R U . . .
C22 C -0.1534(16) 0.5653(7) 0.3116(8) 0.059(3) Uani 1 1 d . U . . .
H22 H -0.235131 0.594152 0.283240 0.071 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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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 O8 106.0(3) . . ?
N4 Cu1 O8 98.7(3) 1_564 . ?
N4 Cu1 N1 155.2(3) 1_564 . ?
N3 Cu2 O13 101.9(3) . . ?
N2 Cu2 O13 101.1(3) . . ?
N2 Cu2 N3 156.7(3) . . ?
N7 Cu3 O12 99.2(3) . . ?
N6 Cu3 O12 102.9(3) . . ?
N6 Cu3 N7 157.2(4) . . ?
N8 Cu4 N5 157.3(5) 1_564 . ?
O8 P2 O7 107.6(4) . . ?
O8 P2 O5 109.8(4) . . ?
O6 P2 O8 114.1(4) . . ?
O6 P2 O7 109.6(4) . . ?
O6 P2 O5 109.2(5) . . ?
O7 P2 O5 106.2(5) . . ?
O15 P3 O14 105.3(5) . . ?
O16 P3 O15 112.0(5) . . ?
O16 P3 O13 114.3(5) . . ?
O16 P3 O14 109.5(4) . . ?
O13 P3 O15 109.2(4) . . ?
O13 P3 O14 105.9(6) . . ?
O12 P4 O11 108.9(4) . . ?
O12 P4 O9 114.5(5) . . ?
O12 P4 O10 108.1(6) . . ?
O9 P4 O11 111.9(5) . . ?
O9 P4 O10 109.1(4) . . ?
O10 P4 O11 103.8(5) . . ?
O2 P1 O4 107.0(5) . . ?
O2 P1 O3 110.5(4) . . ?
O4 P1 O3 109.7(6) . . ?
O1 P1 O2 112.1(6) . . ?
O1 P1 O4 109.4(4) . . ?
O1 P1 O3 108.1(5) . . ?
P2 O8 Cu1 121.7(3) . . ?
P3 O15 H15 109.5 . . ?
P3 O13 Cu2 115.9(5) . . ?
C10 N1 Cu1 124.1(6) . . ?
C10 N1 C8 117.4(8) . . ?
C8 N1 Cu1 118.4(7) . . ?
P4 O12 Cu3 115.4(5) . . ?
C11 N3 Cu2 121.3(6) . . ?
C13 N3 Cu2 121.2(6) . . ?
C13 N3 C11 117.3(8) . . ?
C33 N7 Cu3 120.0(7) . . ?
C33 N7 C31 117.8(9) . . ?
C31 N7 Cu3 122.0(7) . . ?
P3 O14 H14 109.5 . . ?
P1 O4 H4A 109.5 . . ?
C1 N2 Cu2 119.3(6) . . ?
C1 N2 C3 116.2(8) . . ?
C3 N2 Cu2 124.3(6) . . ?
P4 O11 H11A 109.5 . . ?
C20 N4 Cu1 119.2(6) . 1_546 ?
C18 N4 Cu1 125.5(7) . 1_546 ?
C18 N4 C20 115.3(8) . . ?
P4 O10 H10A 109.5 . . ?
C30 N5 Cu4 121.2(8) . . ?
C28 N5 Cu4 121.7(7) . . ?
C28 N5 C30 117.1(9) . . ?
C23 N6 Cu3 122.2(7) . . ?
C21 N6 Cu3 123.1(8) . . ?
C21 N6 C23 114.5(9) . . ?
C12 C15 C16 122.1(9) . . ?
C14 C15 C16 121.3(8) . . ?
C14 C15 C12 116.6(8) . . ?
N1 C10 H10 118.2 . . ?
N1 C10 C9 123.7(8) . . ?
C9 C10 H10 118.2 . . ?
C16 C19 H19 119.7 . . ?
C16 C19 C20 120.6(9) . . ?
C20 C19 H19 119.7 . . ?
C9 C6 C5 119.5(8) . . ?
C7 C6 C5 123.7(8) . . ?
C7 C6 C9 116.7(8) . . ?
N3 C11 H11 119.2 . . ?
N3 C11 C12 121.6(9) . . ?
C12 C11 H11 119.2 . . ?
C40 N8 Cu4 124.4(8) . 1_546 ?
C38 N8 Cu4 119.6(8) . 1_546 ?
C38 N8 C40 115.9(9) . . ?
C2 C5 C6 118.2(7) . . ?
C4 C5 C6 125.4(8) . . ?
C4 C5 C2 116.3(8) . . ?
C29 C26 C25 121.0(9) . . ?
C29 C26 C27 118.6(9) . . ?
C27 C26 C25 120.4(10) . . ?
C10 C9 C6 119.4(8) . . ?
C10 C9 H9 120.3 . . ?
C6 C9 H9 120.3 . . ?
C19 C16 C15 121.7(8) . . ?
C19 C16 C17 116.5(8) . . ?
C17 C16 C15 121.7(8) . . ?
C34 C35 C36 127.0(10) . . ?
C34 C35 C32 115.0(9) . . ?
C32 C35 C36 118.0(9) . . ?
N6 C23 H23 117.9 . . ?
C24 C23 N6 124.3(10) . . ?
C24 C23 H23 117.9 . . ?
C37 C36 C35 127.6(10) . . ?
C37 C36 C39 115.2(9) . . ?
C39 C36 C35 117.2(9) . . ?
C35 C34 H34 117.7 . . ?
C35 C34 C33 124.6(11) . . ?
C33 C34 H34 117.7 . . ?
C26 C29 H29 120.2 . . ?
C26 C29 C30 119.6(9) . . ?
C30 C29 H29 120.2 . . ?
N2 C1 H1 117.9 . . ?
N2 C1 C2 124.2(8) . . ?
C2 C1 H1 117.9 . . ?
N8 C40 H40 117.0 . . ?
N8 C40 C39 126.1(11) . . ?
C39 C40 H40 117.0 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(10) . . ?
C25 C24 H24 119.8 . . ?
N4 C20 C19 123.5(8) . . ?
N4 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
C24 C25 C26 121.4(10) . . ?
C22 C25 C26 123.1(10) . . ?
C22 C25 C24 115.5(9) . . ?
C15 C12 C11 120.7(9) . . ?
C15 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
N3 C13 H13 118.3 . . ?
N3 C13 C14 123.5(9) . . ?
C14 C13 H13 118.3 . . ?
N5 C30 C29 121.8(10) . . ?
N5 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C5 C2 H2 120.9 . . ?
C1 C2 C5 118.2(8) . . ?
C1 C2 H2 120.9 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(9) . . ?
C8 C7 H7 119.9 . . ?
C35 C32 H32 119.9 . . ?
C31 C32 C35 120.3(11) . . ?
C31 C32 H32 119.9 . . ?
N2 C3 H3 119.0 . . ?
N2 C3 C4 122.0(9) . . ?
C4 C3 H3 119.0 . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.7(10) . . ?
C18 C17 H17 121.1 . . ?
N8 C38 H38 117.9 . . ?
N8 C38 C37 124.3(11) . . ?
C37 C38 H38 117.9 . . ?
N7 C33 C34 120.4(10) . . ?
N7 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C36 C37 C38 121.0(11) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 C15 120.2(9) . . ?
C13 C14 H14A 119.9 . . ?
C26 C27 H27 121.0 . . ?
C28 C27 C26 118.1(11) . . ?
C28 C27 H27 121.0 . . ?
N5 C28 C27 124.8(11) . . ?
N5 C28 H28 117.6 . . ?
C27 C28 H28 117.6 . . ?
C36 C39 H39 121.3 . . ?
C40 C39 C36 117.4(10) . . ?
C40 C39 H39 121.3 . . ?
N7 C31 H31 119.0 . . ?
C32 C31 N7 122.0(11) . . ?
C32 C31 H31 119.0 . . ?
C5 C4 C3 122.9(9) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
N1 C8 C7 122.5(9) . . ?
N1 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
N6 C21 H21 118.1 . . ?
N6 C21 C22 123.7(13) . . ?
C22 C21 H21 118.1 . . ?
N4 C18 C17 126.3(10) . . ?
N4 C18 H18 116.9 . . ?
C17 C18 H18 116.9 . . ?
C25 C22 C21 121.6(12) . . ?
C25 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
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 O8 2.241(6) . ?
Cu1 N1 1.924(8) . ?
Cu1 N4 1.923(7) 1_564 ?
Cu2 O13 2.355(8) . ?
Cu2 N3 1.919(7) . ?
Cu2 N2 1.895(7) . ?
Cu3 O12 2.309(9) . ?
Cu3 N7 1.912(8) . ?
Cu3 N6 1.896(8) . ?
Cu4 N5 1.911(8) . ?
Cu4 N8 1.900(8) 1_564 ?
P2 O8 1.532(6) . ?
P2 O6 1.498(6) . ?
P2 O7 1.559(8) . ?
P2 O5 1.562(7) . ?
P3 O15 1.540(7) . ?
P3 O16 1.485(7) . ?
P3 O13 1.530(8) . ?
P3 O14 1.561(8) . ?
P4 O12 1.486(8) . ?
P4 O11 1.559(8) . ?
P4 O9 1.528(8) . ?
P4 O10 1.543(9) . ?
P1 O2 1.530(8) . ?
P1 O4 1.533(7) . ?
P1 O3 1.538(9) . ?
P1 O1 1.519(8) . ?
O15 H15 0.8400 . ?
N1 C10 1.330(12) . ?
N1 C8 1.345(12) . ?
N3 C11 1.349(12) . ?
N3 C13 1.348(12) . ?
N7 C33 1.351(13) . ?
N7 C31 1.369(13) . ?
O14 H14 0.8400 . ?
O4 H4A 0.8400 . ?
N2 C1 1.356(12) . ?
N2 C3 1.359(12) . ?
O11 H11A 0.8400 . ?
N4 C20 1.351(12) . ?
N4 C18 1.304(13) . ?
O10 H10A 0.8400 . ?
N5 C30 1.371(14) . ?
N5 C28 1.346(15) . ?
N6 C23 1.368(14) . ?
N6 C21 1.325(16) . ?
C15 C16 1.483(11) . ?
C15 C12 1.390(13) . ?
C15 C14 1.384(13) . ?
C10 H10 0.9500 . ?
C10 C9 1.362(13) . ?
C19 H19 0.9500 . ?
C19 C16 1.377(13) . ?
C19 C20 1.373(13) . ?
C6 C5 1.494(12) . ?
C6 C9 1.419(12) . ?
C6 C7 1.367(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(13) . ?
N8 C40 1.306(14) . ?
N8 C38 1.294(16) . ?
C5 C2 1.444(11) . ?
C5 C4 1.339(12) . ?
C26 C29 1.392(15) . ?
C26 C25 1.496(13) . ?
C26 C27 1.407(15) . ?
C9 H9 0.9500 . ?
C16 C17 1.407(14) . ?
C35 C36 1.475(13) . ?
C35 C34 1.341(14) . ?
C35 C32 1.426(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.349(14) . ?
C36 C37 1.334(14) . ?
C36 C39 1.459(15) . ?
C34 H34 0.9500 . ?
C34 C33 1.359(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(13) . ?
C40 H40 0.9500 . ?
C40 C39 1.395(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.407(15) . ?
C20 H20 0.9500 . ?
C25 C22 1.343(17) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.371(14) . ?
C30 H30 0.9500 . ?
C2 H2 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.389(14) . ?
C32 H32 0.9500 . ?
C32 C31 1.359(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(13) . ?
C38 H38 0.9500 . ?
C38 C37 1.430(14) . ?
C33 H33 0.9500 . ?
C37 H37 0.9500 . ?
C14 H14A 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.371(13) . ?
C28 H28 0.9500 . ?
C39 H39 0.9500 . ?
C31 H31 0.9500 . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.393(15) . ?
C18 H18 0.9500 . ?
C22 H22 0.9500 . ?
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 C10 C9 174.6(7) . . . . ?
Cu1 N1 C8 C7 -176.7(10) . . . . ?
Cu1 N4 C20 C19 176.7(8) 1_546 . . . ?
Cu1 N4 C18 C17 -175.5(11) 1_546 . . . ?
Cu2 N3 C11 C12 -174.6(8) . . . . ?
Cu2 N3 C13 C14 174.3(9) . . . . ?
Cu2 N2 C1 C2 -177.8(9) . . . . ?
Cu2 N2 C3 C4 179.4(10) . . . . ?
Cu3 N7 C33 C34 176.1(8) . . . . ?
Cu3 N7 C31 C32 -174.9(9) . . . . ?
Cu3 N6 C23 C24 173.6(8) . . . . ?
Cu3 N6 C21 C22 -174.8(11) . . . . ?
Cu4 N5 C30 C29 176.2(8) . . . . ?
Cu4 N5 C28 C27 -176.5(9) . . . . ?
Cu4 N8 C40 C39 174.2(10) 1_546 . . . ?
Cu4 N8 C38 C37 -176.2(9) 1_546 . . . ?
O6 P2 O8 Cu1 95.8(5) . . . . ?
O15 P3 O13 Cu2 131.8(5) . . . . ?
O7 P2 O8 Cu1 -26.1(5) . . . . ?
O16 P3 O13 Cu2 -101.8(5) . . . . ?
O13 Cu2 N2 C1 -156.3(8) . . . . ?
O13 Cu2 N2 C3 29.4(10) . . . . ?
N1 C10 C9 C6 0.6(15) . . . . ?
O12 Cu3 N6 C23 -158.3(8) . . . . ?
O12 Cu3 N6 C21 16.5(11) . . . . ?
N3 Cu2 N2 C1 13.7(14) . . . . ?
N3 Cu2 N2 C3 -160.5(10) . . . . ?
N3 C11 C12 C15 1.6(17) . . . . ?
N3 C13 C14 C15 -0.9(18) . . . . ?
N7 Cu3 N6 C23 8.4(15) . . . . ?
N7 Cu3 N6 C21 -176.8(11) . . . . ?
O14 P3 O13 Cu2 18.9(6) . . . . ?
N2 C1 C2 C5 0.3(17) . . . . ?
N2 C3 C4 C5 -4(2) . . . . ?
O11 P4 O12 Cu3 -121.0(5) . . . . ?
O9 P4 O12 Cu3 113.0(5) . . . . ?
O10 P4 O12 Cu3 -8.8(6) . . . . ?
O5 P2 O8 Cu1 -141.2(5) . . . . ?
N6 C23 C24 C25 0.8(17) . . . . ?
N6 C21 C22 C25 2(2) . . . . ?
C15 C16 C17 C18 -178.2(11) . . . . ?
C10 N1 C8 C7 0.2(17) . . . . ?
C19 C16 C17 C18 0.1(17) . . . . ?
C6 C5 C2 C1 179.4(9) . . . . ?
C6 C5 C4 C3 -177.4(12) . . . . ?
C6 C7 C8 N1 3(2) . . . . ?
C11 N3 C13 C14 -0.1(16) . . . . ?
N8 C40 C39 C36 2(2) . . . . ?
N8 C38 C37 C36 1.4(18) . . . . ?
C5 C6 C9 C10 -175.8(9) . . . . ?
C5 C6 C7 C8 174.0(11) . . . . ?
C26 C29 C30 N5 2.1(16) . . . . ?
C26 C25 C22 C21 178.3(12) . . . . ?
C26 C27 C28 N5 -1.4(18) . . . . ?
C9 C6 C5 C2 172.7(9) . . . . ?
C9 C6 C5 C4 -8.7(16) . . . . ?
C9 C6 C7 C8 -4.5(17) . . . . ?
C16 C15 C12 C11 176.9(9) . . . . ?
C16 C15 C14 C13 -177.2(10) . . . . ?
C16 C19 C20 N4 -0.2(16) . . . . ?
C16 C17 C18 N4 -2(2) . . . . ?
C35 C36 C37 C38 179.2(10) . . . . ?
C35 C36 C39 C40 179.3(10) . . . . ?
C35 C34 C33 N7 -1.4(17) . . . . ?
C35 C32 C31 N7 -0.9(17) . . . . ?
C23 N6 C21 C22 0(2) . . . . ?
C23 C24 C25 C26 -179.5(10) . . . . ?
C23 C24 C25 C22 1.1(16) . . . . ?
C36 C35 C34 C33 179.3(10) . . . . ?
C36 C35 C32 C31 -178.3(10) . . . . ?
C34 C35 C36 C37 179.8(11) . . . . ?
C34 C35 C36 C39 1.5(15) . . . . ?
C34 C35 C32 C31 0.5(15) . . . . ?
C29 C26 C25 C24 1.0(15) . . . . ?
C29 C26 C25 C22 -179.7(12) . . . . ?
C29 C26 C27 C28 1.6(15) . . . . ?
C1 N2 C3 C4 5.0(18) . . . . ?
C40 N8 C38 C37 1.7(17) . . . . ?
C24 C25 C22 C21 -2(2) . . . . ?
C20 N4 C18 C17 2.3(19) . . . . ?
C20 C19 C16 C15 179.0(9) . . . . ?
C20 C19 C16 C17 0.8(15) . . . . ?
C25 C26 C29 C30 179.7(9) . . . . ?
C25 C26 C27 C28 179.9(10) . . . . ?
C12 C15 C16 C19 -177.0(10) . . . . ?
C12 C15 C16 C17 1.1(15) . . . . ?
C12 C15 C14 C13 2.2(16) . . . . ?
C13 N3 C11 C12 -0.2(15) . . . . ?
C30 N5 C28 C27 1.5(17) . . . . ?
C2 C5 C4 C3 1.2(19) . . . . ?
C7 C6 C5 C2 -5.8(15) . . . . ?
C7 C6 C5 C4 172.8(12) . . . . ?
C7 C6 C9 C10 2.8(14) . . . . ?
C32 C35 C36 C37 -1.7(16) . . . . ?
C32 C35 C36 C39 -179.9(10) . . . . ?
C32 C35 C34 C33 0.7(16) . . . . ?
C3 N2 C1 C2 -3.1(16) . . . . ?
C38 N8 C40 C39 -3.7(19) . . . . ?
C33 N7 C31 C32 0.2(16) . . . . ?
C37 C36 C39 C40 0.8(16) . . . . ?
C14 C15 C16 C19 2.4(15) . . . . ?
C14 C15 C16 C17 -179.4(11) . . . . ?
C14 C15 C12 C11 -2.6(15) . . . . ?
C27 C26 C29 C30 -2.0(15) . . . . ?
C27 C26 C25 C24 -177.3(10) . . . . ?
C27 C26 C25 C22 2.1(16) . . . . ?
C28 N5 C30 C29 -1.8(15) . . . . ?
C39 C36 C37 C38 -2.5(16) . . . . ?
C31 N7 C33 C34 0.9(15) . . . . ?
C4 C5 C2 C1 0.7(16) . . . . ?
C8 N1 C10 C9 -2.1(15) . . . . ?
C21 N6 C23 C24 -1.5(16) . . . . ?
C18 N4 C20 C19 -1.3(15) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.483 -0.585 0.750 204.4 52.5 ?
2 0.517 -0.386 0.250 204.4 52.3 ?
