#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:28:16 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301029 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/38/7063809.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_7063809
loop_
_publ_author_name
'Golubeva, Yu. A.'
'Smirnova, K. S.'
'Klyushova, L. S.'
'Berezin, A. S.'
'Lider, E. V.'
_publ_section_title
;
 Copper(ii) complexes based on 5-methyl-1H-tetrazole and
 2,2′-bipyridine, 1,10-phenathroline derivatives: synthesis,
 crystal structures and extended cytotoxicity study
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9465
_journal_page_last               9474
_journal_paper_doi               10.1039/D5NJ00875A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C72 H72 Cu4 N40, 2(H2 O)'
_chemical_formula_sum            'C72 H76 Cu4 N40 O2'
_chemical_formula_weight         1787.88
_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     dual
_audit_creation_date             2024-08-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-02-18 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                105.79(3)
_cell_angle_beta                 101.79(3)
_cell_angle_gamma                112.04(3)
_cell_formula_units_Z            1
_cell_length_a                   11.224(2)
_cell_length_b                   14.614(3)
_cell_length_c                   14.652(3)
_cell_measurement_reflns_used    6997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.45
_cell_volume                     2013.2(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_av_unetI/netI     0.1847
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19862
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         1.538
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 44499 reflections, Rint = 0.0775
 (10849 with I > 3sig(I), Rint = 0.0420)
;
_exptl_crystal_colour            'greenish blue'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0791
_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)+(0.1243P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5358
_reflns_number_total             9966
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00875a2.cif
_cod_data_source_block           mt-49_2
_cod_depositor_comments
'Adding full bibliography for 7063807--7063811.cif.'
_cod_original_cell_volume        2013.1(9)
_cod_database_code               7063809
_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.
;
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.792
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C16(H16), C23(H23), C24(H24), C33(H33), C29(H29), C28(H28), C6(H6),
 C11(H11), C34(H34), C10(H10), C15(H15)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C20(H20A,H20B,H20C), C26(H26A,H26B,
 H26C), C14(H14A,H14B,H14C), C01L(H01A,H01B,H01C), C2(H2A,H2B,H2C), C8(H8A,H8B,
 H8C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 0.30497(6) 0.24088(5) 0.21186(5) 0.02764(18) Uani 1 1 d . . . . .
Cu2 Cu 0.54507(6) 0.70594(5) 0.31694(5) 0.02951(19) Uani 1 1 d . . . . .
N10 N 0.4030(4) 0.5509(3) 0.2476(3) 0.0330(10) Uani 1 1 d . . . . .
N1 N 0.0986(4) 0.1775(3) 0.1739(3) 0.0299(9) Uani 1 1 d . . . . .
N11 N 0.4028(4) 0.7615(3) 0.3304(3) 0.0324(9) Uani 1 1 d . . . . .
N8 N 0.3217(4) 0.3836(3) 0.2139(3) 0.0320(9) Uani 1 1 d . . . . .
N2 N 0.2520(4) 0.0796(4) 0.1533(3) 0.0311(9) Uani 1 1 d . . . . .
N9 N 0.4148(4) 0.4768(3) 0.2828(4) 0.0347(10) Uani 1 1 d . . . . .
N17 N 0.6229(4) 0.7305(4) 0.4744(3) 0.0321(9) Uani 1 1 d . . . . .
N20 N 0.6746(4) 0.7481(4) 0.6328(3) 0.0334(10) Uani 1 1 d . . . . .
N13 N 0.6707(5) 0.6665(4) 0.2565(4) 0.0400(11) Uani 1 1 d . . . . .
N12 N 0.6572(4) 0.8626(4) 0.3420(4) 0.0373(11) Uani 1 1 d . . . . .
N3 N 0.4938(4) 0.2818(4) 0.2084(4) 0.0378(11) Uani 1 1 d . . . . .
N7 N 0.2478(4) 0.3939(4) 0.1358(3) 0.0372(10) Uani 1 1 d . . . . .
N4 N 0.5783(5) 0.2593(4) 0.2680(4) 0.0485(13) Uani 1 1 d . . . . .
N18 N 0.7543(5) 0.8083(4) 0.5273(4) 0.0416(11) Uani 1 1 d . . . . .
N19 N 0.7836(5) 0.8179(4) 0.6206(4) 0.0397(11) Uani 1 1 d . . . . .
N5 N 0.6884(6) 0.2816(5) 0.2439(6) 0.0620(17) Uani 1 1 d . . . . .
C35 C 0.5884(6) 0.9236(4) 0.3572(4) 0.0319(11) Uani 1 1 d . . . . .
O1 O 0.9349(7) 0.4740(6) 0.1691(7) 0.099(2) Uani 1 1 d G . . . .
H1A H 0.9175 0.5250 0.1950 0.148 Uiso 1 1 d G U . . .
H1B H 0.8761 0.4202 0.1743 0.148 Uiso 1 1 d G U . . .
N14 N 0.6772(7) 0.6836(5) 0.1699(5) 0.0581(15) Uani 1 1 d . . . . .
C25 C 0.2329(6) 0.8597(5) 0.3471(5) 0.0391(13) Uani 1 1 d . . . . .
N16 N 0.8148(6) 0.6148(5) 0.2091(5) 0.0647(18) Uani 1 1 d . . . . .
C3 C 0.3000(5) 0.4970(4) 0.1576(4) 0.0337(11) Uani 1 1 d . . . . .
C12 C 0.0582(6) -0.0961(4) 0.0943(4) 0.0380(12) Uani 1 1 d . . . . .
C18 C 0.0334(5) 0.0688(4) 0.1409(4) 0.0303(11) Uani 1 1 d . . . . .
C36 C 0.4508(5) 0.8676(4) 0.3493(4) 0.0315(11) Uani 1 1 d . . . . .
C19 C 0.7544(5) 0.6252(5) 0.2787(5) 0.0416(13) Uani 1 1 d . . . . .
N15 N 0.7634(8) 0.6529(5) 0.1429(6) 0.073(2) Uani 1 1 d . . . . .
N6 N 0.6795(5) 0.3192(6) 0.1708(5) 0.0659(18) Uani 1 1 d . . . . .
C17 C 0.1164(5) 0.0149(4) 0.1288(4) 0.0298(11) Uani 1 1 d . . . . .
C5 C 0.0273(6) 0.2303(5) 0.1896(5) 0.0400(13) Uani 1 1 d . . . . .
H5 H 0.0714 0.3047 0.2150 0.048 Uiso 1 1 calc R U . . .
C21 C 0.5778(5) 0.6955(4) 0.5415(4) 0.0306(11) Uani 1 1 d . . . . .
C16 C 0.3321(6) 0.0319(5) 0.1446(5) 0.0410(14) Uani 1 1 d . . . . .
H16 H 0.4256 0.0741 0.1623 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2733(5) 0.7053(5) 0.3214(5) 0.0403(13) Uani 1 1 d . . . . .
H23 H 0.2394 0.6327 0.3088 0.048 Uiso 1 1 calc R U . . .
C24 C 0.1865(6) 0.7538(5) 0.3307(5) 0.0452(14) Uani 1 1 d . . . . .
H24 H 0.0970 0.7134 0.3255 0.054 Uiso 1 1 calc R U . . .
C31 C 0.7907(6) 1.0859(5) 0.3901(4) 0.0426(13) Uani 1 1 d . . . . .
C9 C -0.1068(5) 0.0098(5) 0.1201(4) 0.0367(12) Uani 1 1 d . . . . .
C33 C 0.8572(6) 1.0234(5) 0.3754(5) 0.0465(15) Uani 1 1 d . . . . .
H33 H 0.9490 1.0545 0.3813 0.056 Uiso 1 1 calc R U . . .
C1 C 0.5588(6) 0.3184(5) 0.1489(5) 0.0434(14) Uani 1 1 d . . . . .
C27 C 0.3707(5) 0.9204(5) 0.3593(4) 0.0360(12) Uani 1 1 d . . . . .
C29 C 0.5667(7) 1.0857(5) 0.3905(5) 0.0453(14) Uani 1 1 d . . . . .
H29 H 0.6040 1.1587 0.4044 0.054 Uiso 1 1 calc R U . . .
C30 C 0.6520(6) 1.0338(4) 0.3799(4) 0.0375(12) Uani 1 1 d . . . . .
C28 C 0.4334(6) 1.0322(5) 0.3810(5) 0.0419(14) Uani 1 1 d . . . . .
H28 H 0.3821 1.0693 0.3888 0.050 Uiso 1 1 calc R U . . .
C7 C -0.1830(5) 0.0676(6) 0.1355(5) 0.0461(16) Uani 1 1 d . . . . .
C6 C -0.1142(6) 0.1763(6) 0.1686(5) 0.0492(16) Uani 1 1 d . . . . .
H6 H -0.1625 0.2156 0.1773 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4375(6) 0.6114(5) 0.5172(4) 0.0469(15) Uani 1 1 d . . . . .
H22A H 0.3807 0.6442 0.5332 0.070 Uiso 1 1 calc R U . . .
H22B H 0.4407 0.5685 0.5561 0.070 Uiso 1 1 calc R U . . .
H22C H 0.4004 0.5669 0.4465 0.070 Uiso 1 1 calc R U . . .
C32 C 0.8640(7) 1.2022(5) 0.4142(6) 0.0596(18) Uani 1 1 d . . . . .
H32A H 0.8632 1.2410 0.4783 0.089 Uiso 1 1 calc R U . . .
H32B H 0.8194 1.2192 0.3628 0.089 Uiso 1 1 calc R U . . .
H32C H 0.9569 1.2217 0.4172 0.089 Uiso 1 1 calc R U . . .
C13 C 0.1438(7) -0.1466(5) 0.0853(4) 0.0486(15) Uani 1 1 d . . . . .
C11 C -0.0851(6) -0.1527(5) 0.0745(5) 0.0462(14) Uani 1 1 d . . . . .
H11 H -0.1258 -0.2268 0.0519 0.055 Uiso 1 1 calc R U . . .
C34 C 0.7881(6) 0.9145(6) 0.3518(5) 0.0473(15) Uani 1 1 d . . . . .
H34 H 0.8362 0.8751 0.3422 0.057 Uiso 1 1 calc R U . . .
C10 C -0.1629(6) -0.1036(5) 0.0871(5) 0.0479(16) Uani 1 1 d . . . . .
H10 H -0.2556 -0.1441 0.0741 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2808(7) -0.0793(5) 0.1097(5) 0.0538(17) Uani 1 1 d . . . . .
H15 H 0.3406 -0.1087 0.1029 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7765(8) 0.5901(7) 0.3631(6) 0.066(2) Uani 1 1 d . . . . .
H20A H 0.7953 0.6459 0.4249 0.099 Uiso 1 1 calc R U . . .
H20B H 0.8528 0.5744 0.3679 0.099 Uiso 1 1 calc R U . . .
H20C H 0.6960 0.5270 0.3514 0.099 Uiso 1 1 calc R U . . .
C26 C 0.1364(7) 0.9099(7) 0.3548(6) 0.059(2) Uani 1 1 d . . . . .
H26A H 0.1244 0.9351 0.3012 0.089 Uiso 1 1 calc R U . . .
H26B H 0.1746 0.9688 0.4187 0.089 Uiso 1 1 calc R U . . .
H26C H 0.0493 0.8574 0.3493 0.089 Uiso 1 1 calc R U . . .
C14 C 0.0918(8) -0.2642(5) 0.0513(6) 0.063(2) Uani 1 1 d . . . . .
H14A H 0.0621 -0.2874 0.1017 0.094 Uiso 1 1 calc R U . . .
H14B H 0.1634 -0.2821 0.0415 0.094 Uiso 1 1 calc R U . . .
H14C H 0.0161 -0.2990 -0.0111 0.094 Uiso 1 1 calc R U . . .
C01L C 0.2512(7) 0.5445(6) 0.0897(5) 0.0550(17) Uani 1 1 d . . . . .
H01A H 0.1576 0.5281 0.0820 0.083 Uiso 1 1 calc R U . . .
H01B H 0.2578 0.5153 0.0249 0.083 Uiso 1 1 calc R U . . .
H01C H 0.3067 0.6206 0.1183 0.083 Uiso 1 1 calc R U . . .
C2 C 0.5062(7) 0.3556(7) 0.0741(6) 0.064(2) Uani 1 1 d . . . . .
H2A H 0.4079 0.3193 0.0495 0.096 Uiso 1 1 calc R U . . .
H2B H 0.5388 0.3407 0.0188 0.096 Uiso 1 1 calc R U . . .
H2C H 0.5374 0.4313 0.1049 0.096 Uiso 1 1 calc R U . . .
C8 C -0.3347(6) 0.0110(7) 0.1150(6) 0.068(2) Uani 1 1 d . . . . .
H8A H -0.3776 -0.0495 0.0520 0.102 Uiso 1 1 calc R U . . .
H8B H -0.3729 0.0593 0.1116 0.102 Uiso 1 1 calc R U . . .
H8C H -0.3503 -0.0128 0.1684 0.102 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 0.0033 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'
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 79.91(17) . . ?
N1 Cu1 N20 90.33(17) . 2_666 ?
N8 Cu1 N1 92.06(17) . . ?
N8 Cu1 N2 158.52(18) . . ?
N8 Cu1 N20 104.77(18) . 2_666 ?
N2 Cu1 N20 95.23(17) . 2_666 ?
N3 Cu1 N1 164.13(19) . . ?
N3 Cu1 N8 90.62(19) . . ?
N3 Cu1 N2 92.03(18) . . ?
N3 Cu1 N20 104.10(19) . 2_666 ?
N10 Cu2 N11 93.95(17) . . ?
N10 Cu2 N17 105.05(18) . . ?
N10 Cu2 N12 160.8(2) . . ?
N11 Cu2 N17 96.53(17) . . ?
N13 Cu2 N10 88.44(19) . . ?
N13 Cu2 N11 157.5(2) . . ?
N13 Cu2 N17 104.48(19) . . ?
N13 Cu2 N12 91.10(19) . . ?
N12 Cu2 N11 79.38(18) . . ?
N12 Cu2 N17 93.69(19) . . ?
N9 N10 Cu2 120.7(3) . . ?
C3 N10 Cu2 131.6(4) . . ?
C3 N10 N9 106.9(4) . . ?
C18 N1 Cu1 114.0(3) . . ?
C5 N1 Cu1 126.7(4) . . ?
C5 N1 C18 118.7(4) . . ?
C36 N11 Cu2 114.0(3) . . ?
C23 N11 Cu2 127.4(4) . . ?
C23 N11 C36 118.5(4) . . ?
N9 N8 Cu1 125.3(3) . . ?
N9 N8 N7 111.6(4) . . ?
N7 N8 Cu1 122.6(3) . . ?
C17 N2 Cu1 113.5(3) . . ?
C16 N2 Cu1 129.5(4) . . ?
C16 N2 C17 116.8(5) . . ?
N8 N9 N10 106.0(4) . . ?
N18 N17 Cu2 115.8(3) . . ?
C21 N17 Cu2 138.7(4) . . ?
C21 N17 N18 105.3(4) . . ?
N19 N20 Cu1 116.2(3) . 2_666 ?
C21 N20 Cu1 138.2(4) . 2_666 ?
C21 N20 N19 105.3(4) . . ?
N14 N13 Cu2 116.4(4) . . ?
C19 N13 Cu2 135.8(4) . . ?
C19 N13 N14 107.8(5) . . ?
C35 N12 Cu2 114.4(3) . . ?
C34 N12 Cu2 129.0(4) . . ?
C34 N12 C35 116.5(5) . . ?
N4 N3 Cu1 119.0(4) . . ?
C1 N3 Cu1 134.1(4) . . ?
C1 N3 N4 106.4(5) . . ?
C3 N7 N8 105.1(4) . . ?
N5 N4 N3 107.6(5) . . ?
N19 N18 N17 108.8(4) . . ?
N18 N19 N20 109.8(4) . . ?
N4 N5 N6 110.4(5) . . ?
N12 C35 C36 115.6(5) . . ?
N12 C35 C30 122.0(5) . . ?
C30 C35 C36 122.4(5) . . ?
H1A O1 H1B 104.5 . . ?
N15 N14 N13 106.8(6) . . ?
C24 C25 C27 118.6(5) . . ?
C24 C25 C26 119.7(6) . . ?
C27 C25 C26 121.7(6) . . ?
C19 N16 N15 104.6(5) . . ?
N10 C3 C01L 126.5(5) . . ?
N7 C3 N10 110.3(5) . . ?
N7 C3 C01L 123.2(5) . . ?
C17 C12 C13 119.2(5) . . ?
C17 C12 C11 117.3(5) . . ?
C13 C12 C11 123.5(6) . . ?
N1 C18 C17 116.8(4) . . ?
N1 C18 C9 123.3(5) . . ?
C9 C18 C17 119.9(5) . . ?
N11 C36 C35 116.5(4) . . ?
N11 C36 C27 123.2(5) . . ?
C27 C36 C35 120.3(5) . . ?
N13 C19 N16 109.8(6) . . ?
N13 C19 C20 127.0(6) . . ?
N16 C19 C20 123.1(6) . . ?
N14 N15 N16 111.0(6) . . ?
C1 N6 N5 106.2(5) . . ?
N2 C17 C12 123.9(5) . . ?
N2 C17 C18 115.4(5) . . ?
C12 C17 C18 120.7(5) . . ?
N1 C5 H5 119.5 . . ?
N1 C5 C6 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
N17 C21 N20 110.7(5) . . ?
N17 C21 C22 123.9(5) . . ?
N20 C21 C22 125.4(5) . . ?
N2 C16 H16 118.7 . . ?
N2 C16 C15 122.5(5) . . ?
C15 C16 H16 118.7 . . ?
N11 C23 H23 119.4 . . ?
N11 C23 C24 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C33 C31 C30 116.9(5) . . ?
C33 C31 C32 120.5(6) . . ?
C30 C31 C32 122.5(6) . . ?
C18 C9 C7 117.4(5) . . ?
C18 C9 C10 118.1(5) . . ?
C7 C9 C10 124.5(5) . . ?
C31 C33 H33 119.8 . . ?
C31 C33 C34 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
N3 C1 C2 125.2(5) . . ?
N6 C1 N3 109.4(6) . . ?
N6 C1 C2 125.4(6) . . ?
C25 C27 C28 124.3(5) . . ?
C36 C27 C25 117.8(5) . . ?
C36 C27 C28 117.9(5) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C28 C29 C30 122.4(5) . . ?
C35 C30 C31 119.9(5) . . ?
C35 C30 C29 115.7(5) . . ?
C31 C30 C29 124.4(5) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(5) . . ?
C29 C28 H28 119.4 . . ?
C9 C7 C8 121.3(7) . . ?
C6 C7 C9 117.5(5) . . ?
C6 C7 C8 121.2(6) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(6) . . ?
C7 C6 H6 119.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C13 C14 123.1(6) . . ?
C15 C13 C12 115.8(6) . . ?
C15 C13 C14 121.1(6) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 C12 122.7(6) . . ?
C10 C11 H11 118.6 . . ?
N12 C34 C33 124.3(6) . . ?
N12 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(5) . . ?
C11 C10 H10 119.4 . . ?
C16 C15 H15 119.1 . . ?
C13 C15 C16 121.8(6) . . ?
C13 C15 H15 119.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C01L H01A 109.5 . . ?
C3 C01L H01B 109.5 . . ?
C3 C01L H01C 109.5 . . ?
H01A C01L H01B 109.5 . . ?
H01A C01L H01C 109.5 . . ?
H01B C01L H01C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 2.029(4) . ?
Cu1 N8 2.014(4) . ?
Cu1 N2 2.070(5) . ?
Cu1 N20 2.195(5) 2_666 ?
Cu1 N3 1.990(4) . ?
Cu2 N10 2.021(4) . ?
Cu2 N11 2.064(4) . ?
Cu2 N17 2.168(4) . ?
Cu2 N13 1.986(4) . ?
Cu2 N12 2.038(5) . ?
N10 N9 1.355(6) . ?
N10 C3 1.351(7) . ?
N1 C18 1.362(7) . ?
N1 C5 1.316(7) . ?
N11 C36 1.360(7) . ?
N11 C23 1.331(7) . ?
N8 N9 1.311(6) . ?
N8 N7 1.349(6) . ?
N2 C17 1.361(6) . ?
N2 C16 1.333(7) . ?
N17 N18 1.365(6) . ?
N17 C21 1.330(7) . ?
N20 Cu1 2.195(5) 2_666 ?
N20 N19 1.350(6) . ?
N20 C21 1.335(7) . ?
N13 N14 1.370(7) . ?
N13 C19 1.327(7) . ?
N12 C35 1.385(7) . ?
N12 C34 1.331(7) . ?
N3 N4 1.350(7) . ?
N3 C1 1.342(8) . ?
N7 C3 1.310(7) . ?
N4 N5 1.303(7) . ?
N18 N19 1.294(7) . ?
N5 N6 1.332(9) . ?
C35 C36 1.413(7) . ?
C35 C30 1.401(7) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8500 . ?
N14 N15 1.295(8) . ?
C25 C24 1.365(9) . ?
C25 C27 1.408(8) . ?
C25 C26 1.525(8) . ?
N16 C19 1.342(8) . ?
N16 N15 1.376(10) . ?
C3 C01L 1.485(8) . ?
C12 C17 1.391(7) . ?
C12 C13 1.420(9) . ?
C12 C11 1.427(8) . ?
C18 C17 1.436(7) . ?
C18 C9 1.398(7) . ?
C36 C27 1.392(7) . ?
C19 C20 1.473(10) . ?
N6 C1 1.323(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(8) . ?
C21 C22 1.482(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.400(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.411(8) . ?
C24 H24 0.9300 . ?
C31 C33 1.382(9) . ?
C31 C30 1.407(8) . ?
C31 C32 1.481(9) . ?
C9 C7 1.418(9) . ?
C9 C10 1.426(9) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(9) . ?
C1 C2 1.465(10) . ?
C27 C28 1.424(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.435(8) . ?
C29 C28 1.359(9) . ?
C28 H28 0.9300 . ?
C7 C6 1.365(10) . ?
C7 C8 1.508(8) . ?
C6 H6 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C13 C15 1.382(10) . ?
C13 C14 1.484(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.332(9) . ?
C34 H34 0.9300 . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C01L H01A 0.9600 . ?
C01L H01B 0.9600 . ?
C01L H01C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
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 C18 C17 -5.6(6) . . . . ?
Cu1 N1 C18 C9 173.8(4) . . . . ?
Cu1 N1 C5 C6 -173.7(4) . . . . ?
Cu1 N8 N9 N10 170.6(3) . . . . ?
Cu1 N8 N7 C3 -170.8(3) . . . . ?
Cu1 N2 C17 C12 -175.8(4) . . . . ?
Cu1 N2 C17 C18 4.2(6) . . . . ?
Cu1 N2 C16 C15 175.1(5) . . . . ?
Cu1 N20 N19 N18 -175.1(4) 2_666 . . . ?
Cu1 N20 C21 N17 173.5(4) 2_666 . . . ?
Cu1 N20 C21 C22 -5.0(9) 2_666 . . . ?
Cu1 N3 N4 N5 172.5(4) . . . . ?
Cu1 N3 C1 N6 -171.4(5) . . . . ?
Cu1 N3 C1 C2 10.8(10) . . . . ?
Cu2 N10 N9 N8 -170.1(3) . . . . ?
Cu2 N10 C3 N7 169.3(4) . . . . ?
Cu2 N10 C3 C01L -9.6(9) . . . . ?
Cu2 N11 C36 C35 -0.2(6) . . . . ?
Cu2 N11 C36 C27 178.9(4) . . . . ?
Cu2 N11 C23 C24 -178.7(4) . . . . ?
Cu2 N17 N18 N19 176.4(3) . . . . ?
Cu2 N17 C21 N20 -175.0(4) . . . . ?
Cu2 N17 C21 C22 3.5(9) . . . . ?
Cu2 N13 N14 N15 -179.9(5) . . . . ?
Cu2 N13 C19 N16 179.5(5) . . . . ?
Cu2 N13 C19 C20 2.2(10) . . . . ?
Cu2 N12 C35 C36 -2.3(6) . . . . ?
Cu2 N12 C35 C30 177.1(4) . . . . ?
Cu2 N12 C34 C33 -175.6(5) . . . . ?
N1 C18 C17 N2 0.8(7) . . . . ?
N1 C18 C17 C12 -179.2(5) . . . . ?
N1 C18 C9 C7 -0.7(8) . . . . ?
N1 C18 C9 C10 -179.3(5) . . . . ?
N1 C5 C6 C7 3.1(10) . . . . ?
N11 C36 C27 C25 -1.3(9) . . . . ?
N11 C36 C27 C28 178.8(5) . . . . ?
N11 C23 C24 C25 1.4(10) . . . . ?
N8 N7 C3 N10 -0.8(6) . . . . ?
N8 N7 C3 C01L 178.2(5) . . . . ?
N2 C16 C15 C13 -2.2(11) . . . . ?
N9 N10 C3 N7 0.1(6) . . . . ?
N9 N10 C3 C01L -178.8(6) . . . . ?
N9 N8 N7 C3 1.1(6) . . . . ?
N17 N18 N19 N20 -0.1(6) . . . . ?
N13 N14 N15 N16 0.4(8) . . . . ?
N12 C35 C36 N11 1.6(7) . . . . ?
N12 C35 C36 C27 -177.5(5) . . . . ?
N12 C35 C30 C31 -1.4(9) . . . . ?
N12 C35 C30 C29 178.1(5) . . . . ?
N3 N4 N5 N6 0.6(8) . . . . ?
N7 N8 N9 N10 -1.1(6) . . . . ?
N4 N3 C1 N6 -0.3(7) . . . . ?
N4 N3 C1 C2 -178.1(6) . . . . ?
N4 N5 N6 C1 -0.8(8) . . . . ?
N18 N17 C21 N20 0.2(6) . . . . ?
N18 N17 C21 C22 178.7(5) . . . . ?
N19 N20 C21 N17 -0.3(6) . . . . ?
N19 N20 C21 C22 -178.8(5) . . . . ?
N5 N6 C1 N3 0.6(8) . . . . ?
N5 N6 C1 C2 178.4(7) . . . . ?
C35 N12 C34 C33 -0.3(10) . . . . ?
C35 C36 C27 C25 177.7(5) . . . . ?
C35 C36 C27 C28 -2.1(8) . . . . ?
N14 N13 C19 N16 -0.1(7) . . . . ?
N14 N13 C19 C20 -177.4(6) . . . . ?
C25 C27 C28 C29 -179.1(6) . . . . ?
C3 N10 N9 N8 0.6(5) . . . . ?
C12 C13 C15 C16 2.2(10) . . . . ?
C12 C11 C10 C9 1.0(10) . . . . ?
C18 N1 C5 C6 -2.9(9) . . . . ?
C18 C9 C7 C6 0.7(9) . . . . ?
C18 C9 C7 C8 179.9(6) . . . . ?
C18 C9 C10 C11 -1.2(9) . . . . ?
C36 N11 C23 C24 0.3(9) . . . . ?
C36 C35 C30 C31 177.9(5) . . . . ?
C36 C35 C30 C29 -2.6(8) . . . . ?
C36 C27 C28 C29 0.8(9) . . . . ?
C19 N13 N14 N15 -0.2(7) . . . . ?
C19 N16 N15 N14 -0.4(8) . . . . ?
N15 N16 C19 N13 0.3(7) . . . . ?
N15 N16 C19 C20 177.8(6) . . . . ?
C17 N2 C16 C15 1.5(9) . . . . ?
C17 C12 C13 C15 -1.7(9) . . . . ?
C17 C12 C13 C14 178.6(6) . . . . ?
C17 C12 C11 C10 0.5(9) . . . . ?
C17 C18 C9 C7 178.6(5) . . . . ?
C17 C18 C9 C10 0.0(8) . . . . ?
C5 N1 C18 C17 -177.5(5) . . . . ?
C5 N1 C18 C9 1.8(8) . . . . ?
C21 N17 N18 N19 -0.1(6) . . . . ?
C21 N20 N19 N18 0.3(6) . . . . ?
C16 N2 C17 C12 -1.1(8) . . . . ?
C16 N2 C17 C18 178.8(5) . . . . ?
C23 N11 C36 C35 -179.3(5) . . . . ?
C23 N11 C36 C27 -0.3(8) . . . . ?
C24 C25 C27 C36 2.8(9) . . . . ?
C24 C25 C27 C28 -177.3(6) . . . . ?
C31 C33 C34 N12 -0.2(11) . . . . ?
C9 C18 C17 N2 -178.5(5) . . . . ?
C9 C18 C17 C12 1.4(8) . . . . ?
C9 C7 C6 C5 -1.8(10) . . . . ?
C33 C31 C30 C35 0.8(9) . . . . ?
C33 C31 C30 C29 -178.7(6) . . . . ?
C1 N3 N4 N5 -0.2(7) . . . . ?
C27 C25 C24 C23 -2.9(9) . . . . ?
C30 C35 C36 N11 -177.7(5) . . . . ?
C30 C35 C36 C27 3.2(8) . . . . ?
C30 C31 C33 C34 0.0(10) . . . . ?
C30 C29 C28 C27 -0.3(10) . . . . ?
C28 C29 C30 C35 1.1(9) . . . . ?
C28 C29 C30 C31 -179.3(6) . . . . ?
C7 C9 C10 C11 -179.7(6) . . . . ?
C32 C31 C33 C34 -179.3(6) . . . . ?
C32 C31 C30 C35 -179.9(6) . . . . ?
C32 C31 C30 C29 0.6(10) . . . . ?
C13 C12 C17 N2 1.3(9) . . . . ?
C13 C12 C17 C18 -178.7(5) . . . . ?
C13 C12 C11 C10 177.4(6) . . . . ?
C11 C12 C17 N2 178.3(5) . . . . ?
C11 C12 C17 C18 -1.7(8) . . . . ?
C11 C12 C13 C15 -178.5(6) . . . . ?
C11 C12 C13 C14 1.9(10) . . . . ?
C34 N12 C35 C36 -178.2(5) . . . . ?
C34 N12 C35 C30 1.1(8) . . . . ?
C10 C9 C7 C6 179.2(6) . . . . ?
C10 C9 C7 C8 -1.6(10) . . . . ?
C26 C25 C24 C23 178.8(6) . . . . ?
C26 C25 C27 C36 -178.9(6) . . . . ?
C26 C25 C27 C28 1.0(10) . . . . ?
C14 C13 C15 C16 -178.2(7) . . . . ?
C8 C7 C6 C5 178.9(6) . . . . ?
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 0.000 0.500 0.500 131.0 62.3 '6 H2O'
2 0.462 0.779 0.121 16.7 1.5 ?
3 0.538 0.221 0.879 16.7 1.5 ?
