#------------------------------------------------------------------------------
#$Date: 2026-04-08 03:20:30 +0200 (Wed, 08 Apr 2026) $
#$Revision: 305479 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/18/7251866.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_7251866
loop_
_publ_author_name
'Kuncová, Lucie'
'Lazarová, Jana'
'Kotek, Jan'
'Kubíček, Vojtěch'
'Hermann, Petr'
_publ_section_title
;
 Dipyridinophane ligands -- synthesis and coordination study
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              18220
_journal_page_last               18231
_journal_paper_doi               10.1039/D6RA00469E
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C32 H40 Cu2 N8 O12 P4, 2(C3 H6 O), 10(H2 O)'
_chemical_formula_sum            'C38 H72 Cu2 N8 O24 P4'
_chemical_formula_weight         1275.99
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2026-03-10 deposited with the CCDC.	2026-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                94.577(2)
_cell_angle_beta                 102.408(2)
_cell_angle_gamma                110.001(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0889(6)
_cell_length_b                   11.3906(6)
_cell_length_c                   11.9217(6)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.2660
_cell_measurement_theta_min      2.3934
_cell_volume                     1362.53(13)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37870
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.266
_diffrn_reflns_theta_min         2.222
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS'
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       prism
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.212
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6725
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0280P)²+0.9753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6631
_reflns_number_total             6725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ra00469e2.cif
_cod_data_source_block           py2n2_fosfocu
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7251866
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.818
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 0.39034(2) 0.56297(2) 0.64420(2) 0.00885(5) Uani 1 1 d . . . . .
N1 N 0.38868(10) 0.53862(10) 0.80862(9) 0.01110(18) Uani 1 1 d . . . . .
C2 C 0.34010(12) 0.42119(11) 0.83289(10) 0.0122(2) Uani 1 1 d . . . . .
C3 C 0.31607(13) 0.31088(11) 0.74032(11) 0.0142(2) Uani 1 1 d . . . . .
H31 H 0.392231 0.282711 0.757857 0.017 Uiso 1 1 calc R U . . .
H32 H 0.235699 0.239434 0.743320 0.017 Uiso 1 1 calc R U . . .
N4 N 0.29858(10) 0.34179(9) 0.62202(9) 0.01141(19) Uani 1 1 d . . . . .
C5 C 0.15874(12) 0.31002(12) 0.56049(11) 0.0158(2) Uani 1 1 d . . . . .
H51 H 0.104822 0.224606 0.571827 0.019 Uiso 1 1 calc R U . . .
H52 H 0.150422 0.308710 0.476001 0.019 Uiso 1 1 calc R U . . .
C6 C 0.10726(12) 0.40654(12) 0.60609(10) 0.0132(2) Uani 1 1 d . . . . .
N7 N 0.19271(10) 0.52736(10) 0.62944(9) 0.01159(19) Uani 1 1 d . . . . .
C8 C 0.16037(12) 0.61964(12) 0.67491(10) 0.0126(2) Uani 1 1 d . . . . .
C9 C 0.26159(12) 0.75300(12) 0.69568(11) 0.0147(2) Uani 1 1 d . . . . .
H91 H 0.244668 0.791156 0.625017 0.018 Uiso 1 1 calc R U . . .
H92 H 0.248851 0.803731 0.760365 0.018 Uiso 1 1 calc R U . . .
N10 N 0.40131(10) 0.76179(9) 0.72420(9) 0.01080(18) Uani 1 1 d . . . . .
C11 C 0.45631(13) 0.76780(11) 0.85004(10) 0.0141(2) Uani 1 1 d . . . . .
H111 H 0.430216 0.827456 0.895327 0.017 Uiso 1 1 calc R U . . .
H112 H 0.554524 0.800648 0.868047 0.017 Uiso 1 1 calc R U . . .
C12 C 0.40762(12) 0.63956(11) 0.88635(10) 0.0122(2) Uani 1 1 d . . . . .
C13 C 0.31438(13) 0.40156(12) 0.94034(11) 0.0162(2) Uani 1 1 d . . . . .
H131 H 0.280573 0.318078 0.956990 0.019 Uiso 1 1 calc R U . . .
C14 C 0.33867(14) 0.50534(13) 1.02292(11) 0.0183(2) Uani 1 1 d . . . . .
H141 H 0.323743 0.493859 1.097516 0.022 Uiso 1 1 calc R U . . .
C15 C 0.38509(13) 0.62636(12) 0.99546(11) 0.0164(2) Uani 1 1 d . . . . .
H151 H 0.401082 0.698651 1.050388 0.020 Uiso 1 1 calc R U . . .
C16 C -0.01922(12) 0.37498(13) 0.62277(11) 0.0172(2) Uani 1 1 d . . . . .
H161 H -0.080204 0.289661 0.603719 0.021 Uiso 1 1 calc R U . . .
C17 C -0.05489(13) 0.47086(14) 0.66796(12) 0.0200(3) Uani 1 1 d . . . . .
H171 H -0.141264 0.451721 0.679506 0.024 Uiso 1 1 calc R U . . .
C18 C 0.03623(13) 0.59463(13) 0.69614(12) 0.0174(2) Uani 1 1 d . . . . .
H181 H 0.014277 0.660822 0.729210 0.021 Uiso 1 1 calc R U . . .
C20 C 0.37686(12) 0.30046(11) 0.55343(10) 0.0113(2) Uani 1 1 d . . . . .
H201 H 0.344452 0.305187 0.470427 0.014 Uiso 1 1 calc R U . . .
H202 H 0.364943 0.211201 0.559431 0.014 Uiso 1 1 calc R U . . .
P1 P 0.55241(3) 0.39952(3) 0.60538(2) 0.00913(6) Uani 1 1 d . . . . .
O11 O 0.56095(8) 0.53078(8) 0.65240(7) 0.01155(16) Uani 1 1 d . . . . .
O12 O 0.61938(9) 0.39141(8) 0.50919(7) 0.01275(16) Uani 1 1 d . . . . .
O13 O 0.61622(9) 0.34706(9) 0.71054(7) 0.01242(16) Uani 1 1 d . . . . .
H13 H 0.614(2) 0.282(2) 0.694(2) 0.039(6) Uiso 1 1 d . . . . .
C30 C 0.48625(12) 0.86788(11) 0.67795(10) 0.0125(2) Uani 1 1 d . . . . .
H301 H 0.456245 0.847878 0.591855 0.015 Uiso 1 1 calc R U . . .
H302 H 0.578099 0.869331 0.700535 0.015 Uiso 1 1 calc R U . . .
P2 P 0.49286(3) 1.02827(3) 0.72171(3) 0.01245(7) Uani 1 1 d . . . . .
O21 O 0.34916(10) 1.02700(9) 0.66557(9) 0.01649(18) Uani 1 1 d . . . . .
H21 H 0.316(3) 0.998(3) 0.589(2) 0.061(8) Uiso 1 1 d . . . . .
O22 O 0.51884(10) 1.06087(9) 0.85099(8) 0.01821(19) Uani 1 1 d . . . . .
O23 O 0.59171(9) 1.11483(8) 0.66584(8) 0.01670(18) Uani 1 1 d . . . . .
O1W O 0.74558(12) 0.75169(11) 0.79038(12) 0.0350(3) Uani 1 1 d D . . . .
H11W H 0.699(2) 0.6777(18) 0.7463(18) 0.052(7) Uiso 1 1 d D . . . .
H12W H 0.8112(19) 0.737(2) 0.8347(19) 0.051(7) Uiso 1 1 d D . . . .
O2W O 0.24440(11) 0.93664(10) 0.45005(9) 0.0213(2) Uani 1 1 d D . . . .
H21W H 0.2021(19) 0.9750(18) 0.4099(16) 0.028(5) Uiso 1 1 d D . . . .
H22W H 0.294(2) 0.923(2) 0.411(2) 0.041(6) Uiso 1 1 d . . . . .
O3W O 0.12760(13) 1.08197(12) 0.34305(11) 0.0327(3) Uani 1 1 d . . . . .
H31W H 0.049(2) 1.0584(19) 0.3093(18) 0.026(5) Uiso 1 1 d . . . . .
H32W H 0.167(3) 1.133(3) 0.296(2) 0.061(8) Uiso 1 1 d . . . . .
O4W O -0.13691(12) 0.99645(13) 0.22861(12) 0.0334(3) Uani 1 1 d . . . . .
H41W H -0.181(3) 1.002(3) 0.151(2) 0.061(8) Uiso 1 1 d . . . . .
H42W H -0.196(3) 0.995(3) 0.267(2) 0.062(8) Uiso 1 1 d . . . . .
O5W O -0.31396(11) 1.01837(12) 0.03942(10) 0.0296(2) Uani 1 1 d . . . . .
H51W H -0.355(2) 1.039(2) -0.028(2) 0.051(7) Uiso 1 1 d . . . . .
H52W H -0.375(2) 0.988(2) 0.076(2) 0.044(6) Uiso 1 1 d . . . . .
O1A O 0.947(4) 0.708(3) 0.930(2) 0.048(2) Uani 0.520(12) 1 d D . P A 1
C1A C 1.0248(11) 0.7355(9) 1.0249(8) 0.0288(16) Uani 0.520(12) 1 d D . P A 1
C2A C 1.0474(7) 0.8441(8) 1.1145(8) 0.072(2) Uani 0.520(12) 1 d D U P A 1
H2AA H 1.134719 0.909503 1.121804 0.108 Uiso 0.520(12) 1 calc R U P A 1
H2AB H 1.044115 0.815338 1.189517 0.108 Uiso 0.520(12) 1 calc R U P A 1
H2AC H 0.978271 0.879292 1.091549 0.108 Uiso 0.520(12) 1 calc R U P A 1
C3A C 1.1200(8) 0.6705(9) 1.0514(7) 0.069(2) Uani 0.520(12) 1 d D U P A 1
H3AA H 1.082648 0.597946 1.089030 0.103 Uiso 0.520(12) 1 calc R U P A 1
H3AB H 1.203603 0.729663 1.103741 0.103 Uiso 0.520(12) 1 calc R U P A 1
H3AC H 1.136724 0.640777 0.978922 0.103 Uiso 0.520(12) 1 calc R U P A 1
C2B C 1.0270(6) 0.8868(7) 1.0550(8) 0.063(2) Uani 0.480(12) 1 d D U P A 2
H2BA H 1.109231 0.955454 1.054033 0.094 Uiso 0.480(12) 1 calc R U P A 2
H2BB H 1.014823 0.890769 1.134000 0.094 Uiso 0.480(12) 1 calc R U P A 2
H2BC H 0.951518 0.896020 1.001436 0.094 Uiso 0.480(12) 1 calc R U P A 2
C1B C 1.0354(12) 0.7628(10) 1.0177(9) 0.0288(16) Uani 0.480(12) 1 d D . P A 2
O1B O 0.956(4) 0.694(4) 0.932(3) 0.048(2) Uani 0.480(12) 1 d D . P A 2
C3B C 1.1280(6) 0.7211(11) 1.0988(8) 0.071(3) Uani 0.480(12) 1 d D U P A 2
H3BA H 1.218927 0.765491 1.093515 0.107 Uiso 0.480(12) 1 calc R U P A 2
H3BB H 1.103832 0.629572 1.077977 0.107 Uiso 0.480(12) 1 calc R U P A 2
H3BC H 1.122407 0.740825 1.178643 0.107 Uiso 0.480(12) 1 calc R U P A 2
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
O12 Cu1 N1 170.35(4) 2_666 . ?
O12 Cu1 O11 93.43(4) 2_666 . ?
N1 Cu1 O11 94.24(4) . . ?
O12 Cu1 N7 92.82(4) 2_666 . ?
N1 Cu1 N7 81.91(4) . . ?
O11 Cu1 N7 159.78(4) . . ?
O12 Cu1 N10 92.00(4) 2_666 . ?
N1 Cu1 N10 79.13(4) . . ?
O11 Cu1 N10 119.48(3) . . ?
N7 Cu1 N10 79.46(4) . . ?
O12 Cu1 N4 107.92(4) 2_666 . ?
N1 Cu1 N4 78.91(4) . . ?
O11 Cu1 N4 82.55(3) . . ?
N7 Cu1 N4 77.23(4) . . ?
N10 Cu1 N4 149.86(4) . . ?
C2 N1 C12 120.27(10) . . ?
C2 N1 Cu1 119.70(8) . . ?
C12 N1 Cu1 118.29(8) . . ?
N1 C2 C13 120.98(11) . . ?
N1 C2 C3 117.95(10) . . ?
C13 C2 C3 121.06(11) . . ?
N4 C3 C2 113.23(10) . . ?
N4 C3 H31 108.9 . . ?
C2 C3 H31 108.9 . . ?
N4 C3 H32 108.9 . . ?
C2 C3 H32 108.9 . . ?
H31 C3 H32 107.7 . . ?
C5 N4 C3 113.19(10) . . ?
C5 N4 C20 114.73(9) . . ?
C3 N4 C20 114.08(9) . . ?
C5 N4 Cu1 103.76(7) . . ?
C3 N4 Cu1 106.16(7) . . ?
C20 N4 Cu1 103.42(7) . . ?
N4 C5 C6 110.29(10) . . ?
N4 C5 H51 109.6 . . ?
C6 C5 H51 109.6 . . ?
N4 C5 H52 109.6 . . ?
C6 C5 H52 109.6 . . ?
H51 C5 H52 108.1 . . ?
N7 C6 C16 121.12(11) . . ?
N7 C6 C5 115.47(10) . . ?
C16 C6 C5 123.41(11) . . ?
C8 N7 C6 120.70(11) . . ?
C8 N7 Cu1 117.80(8) . . ?
C6 N7 Cu1 118.75(8) . . ?
N7 C8 C18 121.27(12) . . ?
N7 C8 C9 116.95(11) . . ?
C18 C8 C9 121.69(11) . . ?
N10 C9 C8 114.43(10) . . ?
N10 C9 H91 108.7 . . ?
C8 C9 H91 108.7 . . ?
N10 C9 H92 108.7 . . ?
C8 C9 H92 108.7 . . ?
H91 C9 H92 107.6 . . ?
C9 N10 C11 112.77(10) . . ?
C9 N10 C30 111.56(9) . . ?
C11 N10 C30 111.85(9) . . ?
C9 N10 Cu1 104.40(7) . . ?
C11 N10 Cu1 102.42(7) . . ?
C30 N10 Cu1 113.33(7) . . ?
N10 C11 C12 111.76(10) . . ?
N10 C11 H111 109.3 . . ?
C12 C11 H111 109.3 . . ?
N10 C11 H112 109.3 . . ?
C12 C11 H112 109.3 . . ?
H111 C11 H112 107.9 . . ?
N1 C12 C15 121.44(11) . . ?
N1 C12 C11 116.94(10) . . ?
C15 C12 C11 121.61(11) . . ?
C14 C13 C2 119.17(12) . . ?
C14 C13 H131 120.4 . . ?
C2 C13 H131 120.4 . . ?
C13 C14 C15 119.32(12) . . ?
C13 C14 H141 120.3 . . ?
C15 C14 H141 120.3 . . ?
C12 C15 C14 118.72(12) . . ?
C12 C15 H151 120.6 . . ?
C14 C15 H151 120.6 . . ?
C6 C16 C17 118.58(12) . . ?
C6 C16 H161 120.7 . . ?
C17 C16 H161 120.7 . . ?
C18 C17 C16 119.71(12) . . ?
C18 C17 H171 120.1 . . ?
C16 C17 H171 120.1 . . ?
C17 C18 C8 118.54(12) . . ?
C17 C18 H181 120.7 . . ?
C8 C18 H181 120.7 . . ?
N4 C20 P1 110.85(8) . . ?
N4 C20 H201 109.5 . . ?
P1 C20 H201 109.5 . . ?
N4 C20 H202 109.5 . . ?
P1 C20 H202 109.5 . . ?
H201 C20 H202 108.1 . . ?
O12 P1 O11 116.26(5) . . ?
O12 P1 O13 108.61(5) . . ?
O11 P1 O13 107.10(5) . . ?
O12 P1 C20 109.03(5) . . ?
O11 P1 C20 107.15(5) . . ?
O13 P1 C20 108.44(5) . . ?
P1 O11 Cu1 119.00(5) . . ?
P1 O12 Cu1 137.12(5) . 2_666 ?
P1 O13 H13 112.8(18) . . ?
N10 C30 P2 118.65(8) . . ?
N10 C30 H301 107.7 . . ?
P2 C30 H301 107.7 . . ?
N10 C30 H302 107.7 . . ?
P2 C30 H302 107.7 . . ?
H301 C30 H302 107.1 . . ?
O22 P2 O23 116.28(6) . . ?
O22 P2 O21 107.19(6) . . ?
O23 P2 O21 109.23(5) . . ?
O22 P2 C30 111.78(5) . . ?
O23 P2 C30 106.07(5) . . ?
O21 P2 C30 105.81(5) . . ?
P2 O21 H21 116.7(17) . . ?
H11W O1W H12W 102.5(18) . . ?
H21W O2W H22W 106(2) . . ?
H31W O3W H32W 102(2) . . ?
H41W O4W H42W 102(2) . . ?
H51W O5W H52W 107(2) . . ?
O1A C1A C3A 119.6(13) . . ?
O1A C1A C2A 124.9(12) . . ?
C3A C1A C2A 114.9(6) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
O1B C1B C3B 122.3(14) . . ?
O1B C1B C2B 119.5(13) . . ?
C3B C1B C2B 117.5(7) . . ?
C1B C3B H3BA 109.5 . . ?
C1B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
C1B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 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 O12 1.9316(9) 2_666 ?
Cu1 N1 2.0046(10) . ?
Cu1 O11 2.0308(9) . ?
Cu1 N7 2.0526(10) . ?
Cu1 N10 2.3389(10) . ?
Cu1 N4 2.3403(10) . ?
N1 C2 1.3412(15) . ?
N1 C12 1.3438(15) . ?
C2 C13 1.3897(16) . ?
C2 C3 1.5135(16) . ?
C3 N4 1.4694(15) . ?
C3 H31 0.9900 . ?
C3 H32 0.9900 . ?
N4 C5 1.4692(16) . ?
N4 C20 1.4721(15) . ?
C5 C6 1.5157(17) . ?
C5 H51 0.9900 . ?
C5 H52 0.9900 . ?
C6 N7 1.3427(16) . ?
C6 C16 1.3864(17) . ?
N7 C8 1.3333(16) . ?
C8 C18 1.3904(17) . ?
C8 C9 1.5108(17) . ?
C9 N10 1.4792(15) . ?
C9 H91 0.9900 . ?
C9 H92 0.9900 . ?
N10 C11 1.4795(15) . ?
N10 C30 1.4840(15) . ?
C11 C12 1.5082(16) . ?
C11 H111 0.9900 . ?
C11 H112 0.9900 . ?
C12 C15 1.3864(17) . ?
C13 C14 1.3862(18) . ?
C13 H131 0.9500 . ?
C14 C15 1.3897(18) . ?
C14 H141 0.9500 . ?
C15 H151 0.9500 . ?
C16 C17 1.3902(19) . ?
C16 H161 0.9500 . ?
C17 C18 1.3877(19) . ?
C17 H171 0.9500 . ?
C18 H181 0.9500 . ?
C20 P1 1.8204(12) . ?
C20 H201 0.9900 . ?
C20 H202 0.9900 . ?
P1 O12 1.5070(9) . ?
P1 O11 1.5182(9) . ?
P1 O13 1.5676(9) . ?
O13 H13 0.74(2) . ?
C30 P2 1.8317(12) . ?
C30 H301 0.9900 . ?
C30 H302 0.9900 . ?
P2 O22 1.4971(10) . ?
P2 O23 1.5155(9) . ?
P2 O21 1.5848(10) . ?
O21 H21 0.90(3) . ?
O1W H11W 0.876(16) . ?
O1W H12W 0.875(15) . ?
O2W H21W 0.847(15) . ?
O2W H22W 0.84(2) . ?
O3W H31W 0.81(2) . ?
O3W H32W 0.90(3) . ?
O4W H41W 0.97(3) . ?
O4W H42W 0.87(3) . ?
O5W H51W 0.93(3) . ?
O5W H52W 0.87(3) . ?
O1A C1A 1.205(9) . ?
C1A C3A 1.481(6) . ?
C1A C2A 1.482(6) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C2B C1B 1.487(6) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C1B O1B 1.205(10) . ?
C1B C3B 1.481(6) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
