#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:32:55 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259709 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/59/7705921.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_7705921
loop_
_publ_author_name
'Zehra, Siffeen'
'Gómez-Ruiz, Santiago'
'Siddique, Hifzur R.'
'Tabassum, Sartaj'
'Arjmand, Farukh'
_publ_section_title
;
 Water soluble ionic Co(II), Cu(II) and Zn(II) diimine-glycinate complexes
 targeted to tRNA: structural description, in vitro comparative
 binding, cleavage and cytotoxic studies towards chemoresistant prostate
 cancer cells.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16830
_journal_page_last               16848
_journal_paper_doi               10.1039/d0dt02657c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C30 H30 Cu N4 O13'
_chemical_formula_weight         718.12
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                110.138(2)
_cell_angle_beta                 100.826(3)
_cell_angle_gamma                91.382(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1549(6)
_cell_length_b                   13.9178(9)
_cell_length_c                   16.9211(12)
_cell_measurement_reflns_used    6444
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.62
_cell_volume                     1546.6(2)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_min         2.373
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5379
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0706 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.9433.
The λ/2 correction factor is 0.00150. 
In addition, two disordered water molecules were removed using 
the program SQUEEZED implemented in Platon
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0594P)²+2.8972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4776
_reflns_number_total             6347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02657c2.cif
_cod_data_source_block           shelx
_cod_database_code               7705921
_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.
;
_exptl_absorpt_special_details
;
Squeezed: A.L. Spek, Acta Cryst C 2015, 71, 9-18
;
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 0.06735(6) 0.40468(3) 0.83218(2) 0.01373(13) Uani 1 1 d . . . . .
O1 O -0.1349(3) 0.46772(16) 0.77795(14) 0.0169(5) Uani 1 1 d . . . . .
O2 O 0.0386(4) 0.5163(2) 0.69907(18) 0.0309(6) Uani 1 1 d . . . . .
O3 O -0.2922(4) 0.5294(2) 0.50103(16) 0.0349(7) Uani 1 1 d . . . . .
O4 O -0.1665(4) 0.74347(19) 0.78195(16) 0.0307(6) Uani 1 1 d . . . . .
O5 O -0.0209(3) 0.27234(16) 0.74054(14) 0.0184(5) Uani 1 1 d D . . . .
O6 O 0.3175(3) 0.43956(17) 0.77915(14) 0.0198(5) Uani 1 1 d D . . . .
O7 O 0.4378(4) 0.26101(16) 0.69082(16) 0.0249(6) Uani 1 1 d . . . . .
O8 O 0.2283(3) 0.14195(16) 0.69492(15) 0.0222(5) Uani 1 1 d . . . . .
O9 O 0.5402(4) 0.05683(17) 0.82078(15) 0.0295(6) Uani 1 1 d . . . . .
O10 O 0.3879(4) -0.10205(17) 0.52943(14) 0.0261(6) Uani 1 1 d . . . . .
N1 N 0.1847(4) 0.33958(19) 0.91705(17) 0.0154(6) Uani 1 1 d . . . . .
N2 N 0.1549(4) 0.53169(19) 0.93479(16) 0.0146(6) Uani 1 1 d . . . . .
N3 N -0.2529(4) 0.6187(2) 0.64760(17) 0.0189(6) Uani 1 1 d . . . . .
N4 N 0.4809(4) -0.00207(19) 0.67273(17) 0.0160(6) Uani 1 1 d . . . . .
C1 C 0.1842(5) 0.2386(2) 0.9023(2) 0.0210(7) Uani 1 1 d . . . . .
H1 H 0.133303 0.191119 0.845983 0.025 Uiso 1 1 calc R U . . .
C2 C 0.2554(5) 0.2016(3) 0.9667(2) 0.0256(8) Uani 1 1 d . . . . .
H2 H 0.253477 0.129642 0.954905 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3296(5) 0.2707(3) 1.0487(2) 0.0258(8) Uani 1 1 d . . . . .
H3 H 0.377165 0.246787 1.094219 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3338(5) 0.3755(3) 1.0638(2) 0.0211(7) Uani 1 1 d . . . . .
H4 H 0.387078 0.424169 1.119338 0.025 Uiso 1 1 calc R U . . .
C5 C 0.2593(4) 0.4078(2) 0.9967(2) 0.0154(7) Uani 1 1 d . . . . .
C6 C 0.2487(4) 0.5173(2) 1.0064(2) 0.0143(6) Uani 1 1 d . . . . .
C7 C 0.3258(5) 0.5990(3) 1.0819(2) 0.0206(7) Uani 1 1 d . . . . .
H7 H 0.387508 0.587177 1.132073 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3102(5) 0.6981(2) 1.0821(2) 0.0242(8) Uani 1 1 d . . . . .
H8 H 0.364020 0.755382 1.132318 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2156(5) 0.7133(2) 1.0084(2) 0.0228(8) Uani 1 1 d . . . . .
H9 H 0.203210 0.780744 1.007601 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1399(5) 0.6283(2) 0.9362(2) 0.0182(7) Uani 1 1 d . . . . .
H10 H 0.074836 0.638530 0.885803 0.022 Uiso 1 1 calc R U . . .
C11 C -0.1131(5) 0.5044(2) 0.7201(2) 0.0164(7) Uani 1 1 d . . . . .
C12 C -0.2943(5) 0.5357(2) 0.6764(2) 0.0215(7) Uani 1 1 d . . . . .
H12A H -0.360584 0.475705 0.626454 0.026 Uiso 1 1 calc R U . . .
H12B H -0.381083 0.557498 0.717224 0.026 Uiso 1 1 calc R U . . .
C13 C -0.2542(5) 0.6077(3) 0.5614(2) 0.0218(7) Uani 1 1 d . . . . .
C14 C -0.1930(5) 0.7131(3) 0.5653(2) 0.0222(7) Uani 1 1 d . . . . .
C15 C -0.1727(6) 0.7472(3) 0.4994(3) 0.0353(10) Uani 1 1 d . . . . .
H15 H -0.198524 0.702178 0.441014 0.042 Uiso 1 1 calc R U . . .
C16 C -0.1123(6) 0.8515(3) 0.5232(3) 0.0399(11) Uani 1 1 d . . . . .
H16 H -0.098277 0.878136 0.479712 0.048 Uiso 1 1 calc R U . . .
C17 C -0.0727(6) 0.9161(3) 0.6074(3) 0.0388(10) Uani 1 1 d . . . . .
H17 H -0.030089 0.986170 0.620885 0.047 Uiso 1 1 calc R U . . .
C18 C -0.0934(5) 0.8819(3) 0.6742(3) 0.0280(8) Uani 1 1 d . . . . .
H18 H -0.066227 0.926762 0.732699 0.034 Uiso 1 1 calc R U . . .
C19 C -0.1558(5) 0.7788(3) 0.6503(2) 0.0213(7) Uani 1 1 d . . . . .
C20 C -0.1887(5) 0.7175(2) 0.7038(2) 0.0189(7) Uani 1 1 d . . . . .
C21 C 0.3855(5) 0.1715(2) 0.68525(19) 0.0173(7) Uani 1 1 d . . . . .
C22 C 0.5319(5) 0.0945(2) 0.6636(2) 0.0184(7) Uani 1 1 d . . . . .
H22A H 0.545282 0.080881 0.603623 0.022 Uiso 1 1 calc R U . . .
H22B H 0.657496 0.124869 0.701909 0.022 Uiso 1 1 calc R U . . .
C23 C 0.4844(5) -0.0125(2) 0.7515(2) 0.0169(7) Uani 1 1 d . . . . .
C24 C 0.4104(5) -0.1202(2) 0.7324(2) 0.0157(7) Uani 1 1 d . . . . .
C25 C 0.3807(5) -0.1710(2) 0.7867(2) 0.0215(7) Uani 1 1 d . . . . .
H25 H 0.406208 -0.136955 0.847351 0.026 Uiso 1 1 calc R U . . .
C26 C 0.3115(5) -0.2746(2) 0.7485(2) 0.0217(7) Uani 1 1 d . . . . .
H26 H 0.286353 -0.311672 0.783757 0.026 Uiso 1 1 calc R U . . .
C27 C 0.2786(5) -0.3248(2) 0.6596(2) 0.0199(7) Uani 1 1 d . . . . .
H27 H 0.236158 -0.396107 0.635604 0.024 Uiso 1 1 calc R U . . .
C28 C 0.3067(5) -0.2726(2) 0.6054(2) 0.0187(7) Uani 1 1 d . . . . .
H28 H 0.282264 -0.306454 0.544674 0.022 Uiso 1 1 calc R U . . .
C29 C 0.3710(5) -0.1701(2) 0.6430(2) 0.0163(7) Uani 1 1 d . . . . .
C30 C 0.4111(5) -0.0929(2) 0.6047(2) 0.0155(7) Uani 1 1 d . . . . .
O2W O -0.2777(3) 0.28591(17) 0.61082(15) 0.0213(5) Uiso 1 1 d D . . . .
H5OA H 0.066(4) 0.226(2) 0.717(2) 0.038(12) Uiso 1 1 d D . . . .
H5OB H -0.091(4) 0.284(3) 0.6930(17) 0.032(11) Uiso 1 1 d D . . . .
H6OA H 0.239(5) 0.467(3) 0.745(2) 0.042(12) Uiso 1 1 d D . . . .
H6OB H 0.354(8) 0.379(3) 0.746(3) 0.11(2) Uiso 1 1 d D . . . .
H2AW H -0.383(4) 0.285(3) 0.634(2) 0.025(10) Uiso 1 1 d D . . . .
H2BW H -0.295(6) 0.225(3) 0.561(2) 0.078(17) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O5 Cu1 O1 89.61(9) . . ?
O5 Cu1 N2 173.60(10) . . ?
O1 Cu1 N2 94.22(10) . . ?
O5 Cu1 N1 93.24(10) . . ?
O1 Cu1 N1 154.60(10) . . ?
N2 Cu1 N1 81.11(10) . . ?
O5 Cu1 O6 95.74(9) . . ?
O1 Cu1 O6 101.39(9) . . ?
N2 Cu1 O6 88.53(9) . . ?
N1 Cu1 O6 103.42(10) . . ?
C11 O1 Cu1 122.7(2) . . ?
Cu1 O5 H5OA 122(2) . . ?
Cu1 O5 H5OB 109(2) . . ?
H5OA O5 H5OB 104(2) . . ?
Cu1 O6 H6OA 90(3) . . ?
Cu1 O6 H6OB 108(4) . . ?
H6OA O6 H6OB 110(3) . . ?
C1 N1 C5 119.6(3) . . ?
C1 N1 Cu1 126.3(2) . . ?
C5 N1 Cu1 114.0(2) . . ?
C10 N2 C6 118.7(3) . . ?
C10 N2 Cu1 125.4(2) . . ?
C6 N2 Cu1 115.7(2) . . ?
C20 N3 C13 112.0(3) . . ?
C20 N3 C12 122.7(3) . . ?
C13 N3 C12 124.9(3) . . ?
C30 N4 C23 111.7(3) . . ?
C30 N4 C22 124.7(3) . . ?
C23 N4 C22 123.4(3) . . ?
N1 C1 C2 121.9(3) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 115.2(3) . . ?
C4 C5 C6 123.5(3) . . ?
N2 C6 C7 122.2(3) . . ?
N2 C6 C5 113.9(3) . . ?
C7 C6 C5 123.9(3) . . ?
C8 C7 C6 118.3(3) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 122.4(3) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
O2 C11 O1 125.7(3) . . ?
O2 C11 C12 119.4(3) . . ?
O1 C11 C12 114.9(3) . . ?
N3 C12 C11 111.4(3) . . ?
N3 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
O3 C13 N3 125.7(3) . . ?
O3 C13 C14 129.5(3) . . ?
N3 C13 C14 104.8(3) . . ?
C15 C14 C19 121.7(3) . . ?
C15 C14 C13 129.6(3) . . ?
C19 C14 C13 108.7(3) . . ?
C14 C15 C16 116.5(4) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 H15 121.7 . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 121.9(4) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 116.2(4) . . ?
C19 C18 H18 121.9 . . ?
C17 C18 H18 121.9 . . ?
C14 C19 C18 121.9(3) . . ?
C14 C19 C20 107.7(3) . . ?
C18 C19 C20 130.3(3) . . ?
O4 C20 N3 123.5(3) . . ?
O4 C20 C19 129.9(3) . . ?
N3 C20 C19 106.7(3) . . ?
O8 C21 O7 126.3(3) . . ?
O8 C21 C22 118.9(3) . . ?
O7 C21 C22 114.7(3) . . ?
N4 C22 C21 112.9(3) . . ?
N4 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
N4 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O9 C23 N4 124.0(3) . . ?
O9 C23 C24 129.7(3) . . ?
N4 C23 C24 106.4(3) . . ?
C25 C24 C29 121.4(3) . . ?
C25 C24 C23 130.7(3) . . ?
C29 C24 C23 107.8(3) . . ?
C24 C25 C26 117.0(3) . . ?
C24 C25 H25 121.5 . . ?
C26 C25 H25 121.5 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 117.3(3) . . ?
C29 C28 H28 121.3 . . ?
C27 C28 H28 121.3 . . ?
C28 C29 C24 121.6(3) . . ?
C28 C29 C30 131.0(3) . . ?
C24 C29 C30 107.4(3) . . ?
O10 C30 N4 124.0(3) . . ?
O10 C30 C29 129.3(3) . . ?
N4 C30 C29 106.6(3) . . ?
H2AW O2W H2BW 106(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 O5 1.951(2) . ?
Cu1 O1 1.955(2) . ?
Cu1 N2 1.989(3) . ?
Cu1 N1 2.017(3) . ?
Cu1 O6 2.260(2) . ?
O1 C11 1.280(4) . ?
O2 C11 1.229(4) . ?
O3 C13 1.191(4) . ?
O4 C20 1.222(4) . ?
O5 H5OA 0.945(18) . ?
O5 H5OB 0.932(18) . ?
O6 H6OA 0.922(18) . ?
O6 H6OB 0.915(19) . ?
O7 C21 1.258(4) . ?
O8 C21 1.247(4) . ?
O9 C23 1.221(4) . ?
O10 C30 1.213(4) . ?
N1 C1 1.341(4) . ?
N1 C5 1.352(4) . ?
N2 C10 1.343(4) . ?
N2 C6 1.351(4) . ?
N3 C20 1.383(4) . ?
N3 C13 1.411(4) . ?
N3 C12 1.445(4) . ?
N4 C30 1.388(4) . ?
N4 C23 1.385(4) . ?
N4 C22 1.450(4) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.481(4) . ?
C6 C7 1.391(4) . ?
C7 C8 1.385(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.519(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.497(5) . ?
C14 C15 1.382(5) . ?
C14 C19 1.385(5) . ?
C15 C16 1.399(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.485(4) . ?
C21 C22 1.520(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.482(4) . ?
C24 C25 1.379(4) . ?
C24 C29 1.399(4) . ?
C25 C26 1.395(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.480(4) . ?
O2W H2AW 0.918(17) . ?
O2W H2BW 0.947(18) . ?
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
C5 N1 C1 C2 1.0(5) . . . . ?
Cu1 N1 C1 C2 -174.8(3) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C1 N1 C5 C4 -0.6(5) . . . . ?
Cu1 N1 C5 C4 175.7(2) . . . . ?
C1 N1 C5 C6 -178.7(3) . . . . ?
Cu1 N1 C5 C6 -2.3(3) . . . . ?
C3 C4 C5 N1 -0.6(5) . . . . ?
C3 C4 C5 C6 177.2(3) . . . . ?
C10 N2 C6 C7 1.6(5) . . . . ?
Cu1 N2 C6 C7 177.1(2) . . . . ?
C10 N2 C6 C5 -178.9(3) . . . . ?
Cu1 N2 C6 C5 -3.5(3) . . . . ?
N1 C5 C6 N2 3.8(4) . . . . ?
C4 C5 C6 N2 -174.2(3) . . . . ?
N1 C5 C6 C7 -176.7(3) . . . . ?
C4 C5 C6 C7 5.3(5) . . . . ?
N2 C6 C7 C8 -2.1(5) . . . . ?
C5 C6 C7 C8 178.5(3) . . . . ?
C6 C7 C8 C9 1.4(5) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C6 N2 C10 C9 -0.5(5) . . . . ?
Cu1 N2 C10 C9 -175.4(2) . . . . ?
C8 C9 C10 N2 -0.1(5) . . . . ?
Cu1 O1 C11 O2 -9.3(4) . . . . ?
Cu1 O1 C11 C12 171.37(19) . . . . ?
C20 N3 C12 C11 -69.6(4) . . . . ?
C13 N3 C12 C11 104.0(4) . . . . ?
O2 C11 C12 N3 -28.5(4) . . . . ?
O1 C11 C12 N3 150.9(3) . . . . ?
C20 N3 C13 O3 175.3(3) . . . . ?
C12 N3 C13 O3 1.2(6) . . . . ?
C20 N3 C13 C14 -3.0(4) . . . . ?
C12 N3 C13 C14 -177.1(3) . . . . ?
O3 C13 C14 C15 3.0(7) . . . . ?
N3 C13 C14 C15 -178.7(4) . . . . ?
O3 C13 C14 C19 -177.1(4) . . . . ?
N3 C13 C14 C19 1.1(4) . . . . ?
C19 C14 C15 C16 0.2(6) . . . . ?
C13 C14 C15 C16 180.0(4) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C15 C16 C17 C18 -1.0(6) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C15 C14 C19 C18 -1.1(6) . . . . ?
C13 C14 C19 C18 179.1(3) . . . . ?
C15 C14 C19 C20 -179.2(3) . . . . ?
C13 C14 C19 C20 1.0(4) . . . . ?
C17 C18 C19 C14 0.9(5) . . . . ?
C17 C18 C19 C20 178.5(3) . . . . ?
C13 N3 C20 O4 -176.2(3) . . . . ?
C12 N3 C20 O4 -1.9(5) . . . . ?
C13 N3 C20 C19 3.6(4) . . . . ?
C12 N3 C20 C19 177.9(3) . . . . ?
C14 C19 C20 O4 177.1(4) . . . . ?
C18 C19 C20 O4 -0.8(6) . . . . ?
C14 C19 C20 N3 -2.8(4) . . . . ?
C18 C19 C20 N3 179.3(3) . . . . ?
C30 N4 C22 C21 105.0(3) . . . . ?
C23 N4 C22 C21 -70.5(4) . . . . ?
O8 C21 C22 N4 -10.9(4) . . . . ?
O7 C21 C22 N4 169.7(3) . . . . ?
C30 N4 C23 O9 179.9(3) . . . . ?
C22 N4 C23 O9 -4.1(5) . . . . ?
C30 N4 C23 C24 0.2(4) . . . . ?
C22 N4 C23 C24 176.2(3) . . . . ?
O9 C23 C24 C25 1.5(6) . . . . ?
N4 C23 C24 C25 -178.8(3) . . . . ?
O9 C23 C24 C29 -178.1(3) . . . . ?
N4 C23 C24 C29 1.6(4) . . . . ?
C29 C24 C25 C26 0.7(5) . . . . ?
C23 C24 C25 C26 -178.9(3) . . . . ?
C24 C25 C26 C27 1.5(5) . . . . ?
C25 C26 C27 C28 -2.4(5) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C28 C29 C24 1.1(5) . . . . ?
C27 C28 C29 C30 -178.6(3) . . . . ?
C25 C24 C29 C28 -2.0(5) . . . . ?
C23 C24 C29 C28 177.6(3) . . . . ?
C25 C24 C29 C30 177.7(3) . . . . ?
C23 C24 C29 C30 -2.6(4) . . . . ?
C23 N4 C30 O10 177.2(3) . . . . ?
C22 N4 C30 O10 1.3(5) . . . . ?
C23 N4 C30 C29 -1.8(4) . . . . ?
C22 N4 C30 C29 -177.7(3) . . . . ?
C28 C29 C30 O10 3.5(6) . . . . ?
C24 C29 C30 O10 -176.2(3) . . . . ?
C28 C29 C30 N4 -177.5(3) . . . . ?
C24 C29 C30 N4 2.8(3) . . . . ?
