#------------------------------------------------------------------------------
#$Date: 2021-07-08 10:40:26 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564036.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_1564036
loop_
_publ_author_name
'Mukherjee, Jhumpa'
'Sengupta, Arunava'
'Mukherjee, Rabindranath'
_publ_section_title
;
 Five-coordinate [(L2)2CuII(X)]z+ (X = H2O,
 z = 2; X = N3−, SCN−,
 NO2−, MeCO2−, Cl−, Br−, z = 1;
 L2 = 1-benzyl-[3-(2-pyridyl)]pyrazole) complexes:
 Structural index, EPR and redox potential correlations
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119899
_journal_paper_doi               10.1016/j.ica.2020.119899
_journal_volume                  513
_journal_year                    2020
_chemical_formula_moiety         'C32 H29 Cu N6 O2, Cl O4, 3(H2 O)'
_chemical_formula_sum            'C32 H35 Cl Cu N6 O9'
_chemical_formula_weight         746.65
_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
_cell_angle_alpha                100.540(5)
_cell_angle_beta                 107.460(5)
_cell_angle_gamma                109.854(5)
_cell_formula_units_Z            2
_cell_length_a                   11.962(5)
_cell_length_b                   12.712(5)
_cell_length_c                   12.988(5)
_cell_measurement_reflns_used    5281
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      1.72
_cell_volume                     1680.3(12)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8834
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.733
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5845
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0444
_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)+(0.0634P)²+2.0119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5281
_reflns_number_total             5845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           5
_cod_database_code               1564036
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 C28, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Free rotating group:
 O0AA(H0AA,H0AB), O1AA(H1AA,H1AB), O2AA(H2AA,H2AB)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C24(H24A,H24B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C19(H19), C7(H7), C17(H17), C16(H16), C22(H22), C1(H1), C18(H18),
 C23(H23), C15(H15), C4(H4), C2(H2), C11(H11), C3(H3), C14(H14), C26(H26),
 C13(H13), C12(H12), C30(H30), C27(H27), C28(H28), C29(H29)
3.d Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
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 0.76323(3) 0.76098(3) 0.75392(3) 0.02032(12) Uani 1 1 d . . . . .
Cl1 Cl 0.49361(8) 0.88902(8) 0.18752(7) 0.0388(2) Uani 1 1 d . . . . .
O1 O 0.63759(19) 0.80749(17) 0.65651(16) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.8181(2) 0.95694(19) 0.68588(18) 0.0373(5) Uani 1 1 d . . . . .
N3 N 0.5401(2) 0.5059(2) 0.75492(19) 0.0216(5) Uani 1 1 d . . . . .
N5 N 0.9309(2) 0.7719(2) 0.87223(19) 0.0229(5) Uani 1 1 d . . . . .
N4 N 0.7645(2) 0.8553(2) 0.89617(19) 0.0216(5) Uani 1 1 d . . . . .
N6 N 1.0293(2) 0.7389(2) 0.8819(2) 0.0266(5) Uani 1 1 d . . . . .
N1 N 0.7717(2) 0.6740(2) 0.6126(2) 0.0254(5) Uani 1 1 d . . . . .
N2 N 0.6198(2) 0.57724(19) 0.71740(18) 0.0205(5) Uani 1 1 d . . . . .
O3 O 0.5929(3) 0.8609(2) 0.2526(2) 0.0576(8) Uani 1 1 d . . . . .
O5 O 0.5537(3) 1.0061(2) 0.1844(3) 0.0575(7) Uani 1 1 d . . . . .
C20 C 0.8649(3) 0.8802(2) 0.9938(2) 0.0225(6) Uani 1 1 d . . . . .
C10 C 0.6285(3) 0.5822(3) 0.9647(2) 0.0244(6) Uani 1 1 d . . . . .
C6 C 0.6175(3) 0.5054(2) 0.6268(2) 0.0224(6) Uani 1 1 d . . . . .
O6 O 0.4304(3) 0.8090(3) 0.0740(3) 0.0731(9) Uani 1 1 d . . . . .
C21 C 0.9534(3) 0.8294(2) 0.9792(2) 0.0233(6) Uani 1 1 d . . . . .
C8 C 0.4899(3) 0.3918(2) 0.6902(2) 0.0276(6) Uani 1 1 d . . . . .
H8 H 0.432278 0.326047 0.700980 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6950(3) 0.5573(3) 0.5656(2) 0.0241(6) Uani 1 1 d . . . . .
C9 C 0.5184(3) 0.5542(3) 0.8537(2) 0.0234(6) Uani 1 1 d . . . . .
H9A H 0.437529 0.496794 0.852862 0.028 Uiso 1 1 calc R U . . .
H9B H 0.507316 0.627138 0.849016 0.028 Uiso 1 1 calc R U . . .
C19 C 0.8810(3) 0.9494(2) 1.0968(2) 0.0266(6) Uani 1 1 d . . . . .
H19 H 0.953453 0.967456 1.163968 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5368(3) 0.3881(3) 0.6069(2) 0.0286(6) Uani 1 1 d . . . . .
H7 H 0.518698 0.320602 0.548062 0.034 Uiso 1 1 calc R U . . .
C00P C 0.6992(3) 0.9016(2) 0.6389(2) 0.0284(7) Uani 1 1 d . . . . .
C17 C 0.6859(3) 0.9652(3) 1.0010(3) 0.0302(7) Uani 1 1 d . . . . .
H17 H 0.621768 0.992975 1.001971 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6770(3) 0.8978(3) 0.9007(2) 0.0267(6) Uani 1 1 d . . . . .
H16 H 0.606554 0.880788 0.832260 0.032 Uiso 1 1 calc R U . . .
C22 C 1.0649(3) 0.8313(3) 1.0568(3) 0.0298(7) Uani 1 1 d . . . . .
H22 H 1.101458 0.865681 1.137204 0.036 Uiso 1 1 calc R U . . .
C1 C 0.8434(3) 0.7273(3) 0.5592(3) 0.0333(7) Uani 1 1 d . . . . .
H1 H 0.896681 0.809587 0.591769 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7894(3) 0.9920(3) 1.1006(3) 0.0301(7) Uani 1 1 d . . . . .
H18 H 0.797631 1.039078 1.170636 0.036 Uiso 1 1 calc R U . . .
C23 C 1.1098(3) 0.7732(3) 0.9918(3) 0.0317(7) Uani 1 1 d . . . . .
H23 H 1.184769 0.759275 1.019261 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6595(3) 0.6765(3) 1.0563(2) 0.0306(7) Uani 1 1 d . . . . .
H15 H 0.611333 0.722726 1.050025 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9576(3) 0.5429(3) 0.7437(3) 0.0374(8) Uani 1 1 d . . . . .
O4 O 0.4015(3) 0.8836(3) 0.2361(3) 0.0777(10) Uani 1 1 d . . . . .
C24 C 1.0408(3) 0.6739(3) 0.7847(3) 0.0325(7) Uani 1 1 d . . . . .
H24A H 1.132221 0.686863 0.805048 0.039 Uiso 1 1 calc R U . . .
H24B H 1.017195 0.705800 0.721436 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6895(3) 0.4915(3) 0.4646(2) 0.0310(7) Uani 1 1 d . . . . .
H4 H 0.634937 0.409477 0.432926 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8425(3) 0.6670(3) 0.4589(3) 0.0396(8) Uani 1 1 d . . . . .
H2 H 0.894529 0.707042 0.423344 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6965(3) 0.5133(3) 0.9761(3) 0.0390(8) Uani 1 1 d . . . . .
H11 H 0.673301 0.446359 0.914292 0.047 Uiso 1 1 calc R U . . .
C014 C 0.6198(4) 0.9427(3) 0.5551(3) 0.0451(9) Uani 1 1 d . . . . .
H01A H 0.545515 0.941875 0.572865 0.068 Uiso 1 1 calc R U . . .
H01B H 0.589234 0.889720 0.477799 0.068 Uiso 1 1 calc R U . . .
H01C H 0.673139 1.022970 0.560345 0.068 Uiso 1 1 calc R U . . .
C3 C 0.7643(3) 0.5470(3) 0.4108(3) 0.0377(8) Uani 1 1 d . . . . .
H3 H 0.762100 0.503536 0.341901 0.045 Uiso 1 1 calc R U . . .
C14 C 0.7623(3) 0.7037(3) 1.1585(3) 0.0415(9) Uani 1 1 d . . . . .
H14 H 0.783894 0.768596 1.221809 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8907(3) 0.4889(3) 0.8041(4) 0.0439(9) Uani 1 1 d . . . . .
H26 H 0.894964 0.535219 0.872657 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8319(3) 0.6376(4) 1.1680(3) 0.0489(10) Uani 1 1 d . . . . .
H13 H 0.903108 0.657897 1.236907 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7987(4) 0.5418(4) 1.0778(3) 0.0543(11) Uani 1 1 d . . . . .
H12 H 0.845886 0.494843 1.085014 0.065 Uiso 1 1 calc R U . . .
C30 C 0.9522(4) 0.4753(4) 0.6435(3) 0.0561(11) Uani 1 1 d . . . . .
H30 H 0.998781 0.511278 0.602276 0.067 Uiso 1 1 calc R U . . .
C27 C 0.8177(4) 0.3681(4) 0.7651(5) 0.0702(14) Uani 1 1 d . U . . .
H27 H 0.772684 0.331632 0.807089 0.084 Uiso 1 1 calc R U . . .
C28 C 0.8106(4) 0.3012(4) 0.6656(6) 0.088(2) Uani 1 1 d . U . . .
H28 H 0.759684 0.218396 0.638556 0.106 Uiso 1 1 calc R U . . .
C29 C 0.8770(5) 0.3532(5) 0.6045(5) 0.0821(18) Uani 1 1 d . . . . .
H29 H 0.871630 0.306091 0.535827 0.099 Uiso 1 1 calc R U . . .
O0AA O 1.0284(3) 0.9029(2) 0.3978(2) 0.0556(7) Uani 1 1 d G . . . .
H0AA H 1.085626 0.944354 0.375685 0.083 Uiso 1 1 d G U . . .
H0AB H 1.052591 0.933424 0.470758 0.083 Uiso 1 1 d G U . . .
O1AA O 0.8676(3) 1.0214(3) 1.3732(3) 0.0665(8) Uani 1 1 d G . . . .
H1AA H 0.814605 0.957785 1.378282 0.100 Uiso 1 1 d G U . . .
H1AB H 0.837317 1.074601 1.376885 0.100 Uiso 1 1 d G U . . .
O2AA O 1.3474(3) 0.7349(3) 0.8266(3) 0.0821(10) Uani 1 1 d G . . . .
H2AA H 1.332781 0.746463 0.760781 0.123 Uiso 1 1 d G U . . .
H2AB H 1.322906 0.659834 0.817064 0.123 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'
Cl Cl 0.1484 0.1585 '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
O1 Cu1 N5 160.99(9) . .
O1 Cu1 N4 91.83(9) . .
O1 Cu1 N1 88.78(9) . .
O1 Cu1 N2 95.22(8) . .
N5 Cu1 N2 103.44(9) . .
N4 Cu1 N5 80.05(10) . .
N4 Cu1 N1 176.66(9) . .
N4 Cu1 N2 104.80(9) . .
N1 Cu1 N5 98.38(10) . .
N1 Cu1 N2 78.41(9) . .
O5 Cl1 O3 107.79(16) . .
O6 Cl1 O3 109.57(18) . .
O6 Cl1 O5 109.0(2) . .
O4 Cl1 O3 111.8(2) . .
O4 Cl1 O5 109.3(2) . .
O4 Cl1 O6 109.4(2) . .
C00P O1 Cu1 109.12(18) . .
N2 N3 C8 111.2(2) . .
N2 N3 C9 120.6(2) . .
C8 N3 C9 128.2(2) . .
N6 N5 Cu1 142.23(19) . .
C21 N5 Cu1 112.49(18) . .
C21 N5 N6 105.3(2) . .
C20 N4 Cu1 116.14(19) . .
C16 N4 Cu1 125.15(19) . .
C16 N4 C20 118.7(2) . .
N5 N6 C24 122.8(2) . .
C23 N6 N5 110.8(2) . .
C23 N6 C24 126.4(3) . .
C5 N1 Cu1 117.83(18) . .
C1 N1 Cu1 123.4(2) . .
C1 N1 C5 118.6(3) . .
N3 N2 Cu1 145.27(18) . .
C6 N2 Cu1 109.39(17) . .
C6 N2 N3 105.1(2) . .
N4 C20 C21 114.1(2) . .
N4 C20 C19 122.1(3) . .
C19 C20 C21 123.9(3) . .
C15 C10 C9 119.4(3) . .
C15 C10 C11 119.6(3) . .
C11 C10 C9 121.0(3) . .
N2 C6 C5 118.4(2) . .
N2 C6 C7 111.1(2) . .
C7 C6 C5 130.6(3) . .
N5 C21 C20 117.1(2) . .
N5 C21 C22 110.7(3) . .
C22 C21 C20 132.2(3) . .
N3 C8 H8 126.2 . .
N3 C8 C7 107.7(3) . .
C7 C8 H8 126.2 . .
N1 C5 C6 115.8(2) . .
N1 C5 C4 121.7(3) . .
C4 C5 C6 122.5(3) . .
N3 C9 C10 112.5(2) . .
N3 C9 H9A 109.1 . .
N3 C9 H9B 109.1 . .
C10 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C20 C19 H19 120.6 . .
C20 C19 C18 118.8(3) . .
C18 C19 H19 120.6 . .
C6 C7 H7 127.5 . .
C8 C7 C6 105.0(3) . .
C8 C7 H7 127.5 . .
O1 C00P C014 116.6(3) . .
O2 C00P O1 122.7(3) . .
O2 C00P C014 120.6(3) . .
C16 C17 H17 120.4 . .
C16 C17 C18 119.2(3) . .
C18 C17 H17 120.4 . .
N4 C16 C17 122.1(3) . .
N4 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
C21 C22 H22 127.5 . .
C23 C22 C21 105.0(3) . .
C23 C22 H22 127.5 . .
N1 C1 H1 118.7 . .
N1 C1 C2 122.5(3) . .
C2 C1 H1 118.7 . .
C19 C18 H18 120.4 . .
C17 C18 C19 119.1(3) . .
C17 C18 H18 120.4 . .
N6 C23 C22 108.2(3) . .
N6 C23 H23 125.9 . .
C22 C23 H23 125.9 . .
C10 C15 H15 120.2 . .
C10 C15 C14 119.6(3) . .
C14 C15 H15 120.2 . .
C26 C25 C24 122.2(3) . .
C26 C25 C30 119.9(4) . .
C30 C25 C24 117.9(3) . .
N6 C24 C25 114.0(3) . .
N6 C24 H24A 108.7 . .
N6 C24 H24B 108.7 . .
C25 C24 H24A 108.7 . .
C25 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
C5 C4 H4 120.4 . .
C3 C4 C5 119.2(3) . .
C3 C4 H4 120.4 . .
C1 C2 H2 120.6 . .
C1 C2 C3 118.9(3) . .
C3 C2 H2 120.6 . .
C10 C11 H11 120.0 . .
C10 C11 C12 120.1(3) . .
C12 C11 H11 120.0 . .
C00P C014 H01A 109.5 . .
C00P C014 H01B 109.5 . .
C00P C014 H01C 109.5 . .
H01A C014 H01B 109.5 . .
H01A C014 H01C 109.5 . .
H01B C014 H01C 109.5 . .
C4 C3 C2 119.1(3) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C15 C14 H14 119.8 . .
C13 C14 C15 120.5(3) . .
C13 C14 H14 119.8 . .
C25 C26 H26 119.8 . .
C27 C26 C25 120.5(4) . .
C27 C26 H26 119.8 . .
C14 C13 H13 120.1 . .
C14 C13 C12 119.9(3) . .
C12 C13 H13 120.1 . .
C11 C12 H12 119.8 . .
C13 C12 C11 120.3(4) . .
C13 C12 H12 119.8 . .
C25 C30 H30 120.5 . .
C25 C30 C29 119.0(5) . .
C29 C30 H30 120.5 . .
C26 C27 H27 120.1 . .
C28 C27 C26 119.9(5) . .
C28 C27 H27 120.1 . .
C27 C28 H28 119.7 . .
C27 C28 C29 120.5(4) . .
C29 C28 H28 119.7 . .
C30 C29 H29 119.9 . .
C28 C29 C30 120.2(5) . .
C28 C29 H29 119.9 . .
H0AA O0AA H0AB 109.5 . .
H1AA O1AA H1AB 109.5 . .
H2AA O2AA H2AB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.986(2) .
Cu1 N5 2.070(2) .
Cu1 N4 2.003(2) .
Cu1 N1 2.011(3) .
Cu1 N2 2.238(2) .
Cl1 O3 1.431(3) .
Cl1 O5 1.430(3) .
Cl1 O6 1.428(3) .
Cl1 O4 1.413(3) .
O1 C00P 1.276(4) .
O2 C00P 1.238(4) .
N3 N2 1.350(3) .
N3 C8 1.353(4) .
N3 C9 1.453(4) .
N5 N6 1.358(3) .
N5 C21 1.344(4) .
N4 C20 1.353(3) .
N4 C16 1.342(4) .
N6 C23 1.348(4) .
N6 C24 1.448(4) .
N1 C5 1.351(4) .
N1 C1 1.346(4) .
N2 C6 1.338(4) .
C20 C21 1.453(4) .
C20 C19 1.379(4) .
C10 C9 1.514(4) .
C10 C15 1.379(4) .
C10 C11 1.382(4) .
C6 C5 1.466(4) .
C6 C7 1.397(4) .
C21 C22 1.399(4) .
C8 H8 0.9500 .
C8 C7 1.361(4) .
C5 C4 1.390(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C19 H19 0.9500 .
C19 C18 1.387(4) .
C7 H7 0.9500 .
C00P C014 1.511(4) .
C17 H17 0.9500 .
C17 C16 1.375(4) .
C17 C18 1.382(4) .
C16 H16 0.9500 .
C22 H22 0.9500 .
C22 C23 1.363(5) .
C1 H1 0.9500 .
C1 C2 1.381(5) .
C18 H18 0.9500 .
C23 H23 0.9500 .
C15 H15 0.9500 .
C15 C14 1.400(4) .
C25 C24 1.509(5) .
C25 C26 1.389(5) .
C25 C30 1.392(5) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C4 H4 0.9500 .
C4 C3 1.383(5) .
C2 H2 0.9500 .
C2 C3 1.387(5) .
C11 H11 0.9500 .
C11 C12 1.387(5) .
C014 H01A 0.9800 .
C014 H01B 0.9800 .
C014 H01C 0.9800 .
C3 H3 0.9500 .
C14 H14 0.9500 .
C14 C13 1.365(6) .
C26 H26 0.9500 .
C26 C27 1.384(5) .
C13 H13 0.9500 .
C13 C12 1.372(6) .
C12 H12 0.9500 .
C30 H30 0.9500 .
C30 C29 1.401(7) .
C27 H27 0.9500 .
C27 C28 1.372(8) .
C28 H28 0.9500 .
C28 C29 1.383(8) .
C29 H29 0.9500 .
O0AA H0AA 0.8698 .
O0AA H0AB 0.8701 .
O1AA H1AA 0.8701 .
O1AA H1AB 0.8699 .
O2AA H2AA 0.8696 .
O2AA H2AB 0.8702 .
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
Cu1 O1 C00P O2 -5.8(4) . . . .
Cu1 O1 C00P C014 173.1(2) . . . .
Cu1 N5 N6 C23 -177.4(2) . . . .
Cu1 N5 N6 C24 1.7(4) . . . .
Cu1 N5 C21 C20 -4.0(3) . . . .
Cu1 N5 C21 C22 177.97(18) . . . .
Cu1 N4 C20 C21 -2.4(3) . . . .
Cu1 N4 C20 C19 176.68(19) . . . .
Cu1 N4 C16 C17 -177.9(2) . . . .
Cu1 N1 C5 C6 -2.7(3) . . . .
Cu1 N1 C5 C4 176.5(2) . . . .
Cu1 N1 C1 C2 -176.4(2) . . . .
Cu1 N2 C6 C5 -5.0(3) . . . .
Cu1 N2 C6 C7 175.13(18) . . . .
N3 N2 C6 C5 179.6(2) . . . .
N3 N2 C6 C7 -0.3(3) . . . .
N3 C8 C7 C6 0.5(3) . . . .
N5 N6 C23 C22 -0.6(3) . . . .
N5 N6 C24 C25 -81.0(3) . . . .
N5 C21 C22 C23 0.5(3) . . . .
N4 C20 C21 N5 4.3(3) . . . .
N4 C20 C21 C22 -178.2(3) . . . .
N4 C20 C19 C18 1.7(4) . . . .
N6 N5 C21 C20 177.1(2) . . . .
N6 N5 C21 C22 -0.9(3) . . . .
N1 C5 C4 C3 -0.1(4) . . . .
N1 C1 C2 C3 0.3(5) . . . .
N2 N3 C8 C7 -0.7(3) . . . .
N2 N3 C9 C10 -78.4(3) . . . .
N2 C6 C5 N1 5.4(4) . . . .
N2 C6 C5 C4 -173.8(2) . . . .
N2 C6 C7 C8 -0.1(3) . . . .
C20 N4 C16 C17 -0.3(4) . . . .
C20 C21 C22 C23 -177.1(3) . . . .
C20 C19 C18 C17 -0.8(4) . . . .
C10 C15 C14 C13 0.0(4) . . . .
C10 C11 C12 C13 0.8(6) . . . .
C6 C5 C4 C3 179.1(3) . . . .
C21 N5 N6 C23 0.9(3) . . . .
C21 N5 N6 C24 180.0(2) . . . .
C21 C20 C19 C18 -179.3(2) . . . .
C21 C22 C23 N6 0.0(3) . . . .
C8 N3 N2 Cu1 -171.8(2) . . . .
C8 N3 N2 C6 0.6(3) . . . .
C8 N3 C9 C10 100.9(3) . . . .
C5 N1 C1 C2 -0.7(4) . . . .
C5 C6 C7 C8 -180.0(3) . . . .
C5 C4 C3 C2 -0.3(4) . . . .
C9 N3 N2 Cu1 7.7(4) . . . .
C9 N3 N2 C6 -179.9(2) . . . .
C9 N3 C8 C7 179.9(2) . . . .
C9 C10 C15 C14 -179.1(2) . . . .
C9 C10 C11 C12 178.7(3) . . . .
C19 C20 C21 N5 -174.7(2) . . . .
C19 C20 C21 C22 2.8(5) . . . .
C7 C6 C5 N1 -174.7(3) . . . .
C7 C6 C5 C4 6.1(4) . . . .
C16 N4 C20 C21 179.8(2) . . . .
C16 N4 C20 C19 -1.2(4) . . . .
C16 C17 C18 C19 -0.6(4) . . . .
C1 N1 C5 C6 -178.7(2) . . . .
C1 N1 C5 C4 0.5(4) . . . .
C1 C2 C3 C4 0.2(4) . . . .
C18 C17 C16 N4 1.1(4) . . . .
C23 N6 C24 C25 97.9(3) . . . .
C15 C10 C9 N3 147.0(2) . . . .
C15 C10 C11 C12 -2.6(5) . . . .
C15 C14 C13 C12 -1.8(5) . . . .
C25 C26 C27 C28 -0.5(6) . . . .
C25 C30 C29 C28 -0.7(6) . . . .
C24 N6 C23 C22 -179.6(3) . . . .
C24 C25 C26 C27 -178.4(3) . . . .
C24 C25 C30 C29 179.1(3) . . . .
C11 C10 C9 N3 -34.2(4) . . . .
C11 C10 C15 C14 2.2(4) . . . .
C14 C13 C12 C11 1.4(6) . . . .
C26 C25 C24 N6 -8.5(4) . . . .
C26 C25 C30 C29 1.0(5) . . . .
C26 C27 C28 C29 0.7(6) . . . .
C30 C25 C24 N6 173.4(3) . . . .
C30 C25 C26 C27 -0.4(5) . . . .
C27 C28 C29 C30 -0.1(7) . . . .
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 0.352 0.832 0.593 19.3 3.3 '1 MeOH'
2 0.648 0.168 0.407 19.3 3.2 '1 MeOH'
