#------------------------------------------------------------------------------
#$Date: 2022-07-01 10:14:17 +0300 (Fri, 01 Jul 2022) $
#$Revision: 276474 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/56/8105603.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_8105603
loop_
_publ_author_name
'Xue, Wen-Zhao'
'Hu, Qiang'
'Song, Yu-Fei'
'Wu, Wei-Na'
_publ_section_title
;
 Crystal structure of
 ethanol-bis(N-((5-(ethoxycarbonyl)-3,4-dimethyl-1H-pyrrol-2-yl)methylene)benzohydrazonato-κ
 2 N,O)copper(II), C36H42N6O7Cu
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              239
_journal_page_last               241
_journal_paper_doi               10.1515/ncrs-2018-0279
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C36 H42 Cu N6 O7'
_chemical_formula_weight         734.29
_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-2017/1
_cell_angle_alpha                112.024(11)
_cell_angle_beta                 95.325(9)
_cell_angle_gamma                98.958(9)
_cell_formula_units_Z            2
_cell_length_a                   8.482(6)
_cell_length_b                   15.272(12)
_cell_length_c                   15.285(12)
_cell_measurement_reflns_used    2815
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.65
_cell_measurement_theta_min      2.23
_cell_volume                     1788(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            18896
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.360
_diffrn_reflns_theta_min         1.609
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8026
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0570
_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)+(0.0831P)²+0.0558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5977
_reflns_number_total             8026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0279_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105603
_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   0.901
_shelx_estimated_absorpt_t_max   0.918
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 0.58033(4) 0.65052(2) 0.22980(2) 0.04688(14) Uani 1 1 d . . . . .
O1 O 0.5943(3) 0.52211(14) 0.21912(15) 0.0547(5) Uani 1 1 d . . . . .
O2 O 0.5433(3) 1.00774(17) 0.33665(18) 0.0663(6) Uani 1 1 d . . . . .
O3 O 0.6248(4) 1.13971(17) 0.4739(2) 0.0846(8) Uani 1 1 d . . . . .
O4 O 0.6426(3) 0.77094(14) 0.21670(14) 0.0559(5) Uani 1 1 d . . . . .
O5 O 0.3041(4) 0.3346(2) 0.2342(2) 0.0926(9) Uani 1 1 d . . . . .
O6 O 0.1055(4) 0.2098(2) 0.1409(3) 0.0980(10) Uani 1 1 d . . . . .
O7 O 0.3729(4) 0.6933(2) 0.3228(2) 0.0935(9) Uani 1 1 d . . . . .
H7 H 0.374025 0.750173 0.362237 0.140 Uiso 1 1 d R U . A .
N1 N 0.7809(3) 0.60301(17) 0.35735(18) 0.0527(6) Uani 1 1 d . . . . .
N2 N 0.7329(3) 0.68563(17) 0.35240(17) 0.0479(5) Uani 1 1 d . . . . .
N3 N 0.6896(3) 0.89660(16) 0.40507(17) 0.0490(6) Uani 1 1 d . . . . .
H3 H 0.637085 0.865698 0.347808 0.059 Uiso 1 1 calc R U . . .
N4 N 0.4882(3) 0.68792(16) 0.06650(17) 0.0474(6) Uani 1 1 d . . . . .
N5 N 0.4470(3) 0.61425(16) 0.10065(17) 0.0449(5) Uani 1 1 d . . . . .
N6 N 0.2918(3) 0.42428(17) 0.11428(19) 0.0523(6) Uani 1 1 d . . . . .
H6 H 0.366734 0.452728 0.163565 0.063 Uiso 1 1 calc R U . . .
C1 C 0.8189(5) 0.2608(3) 0.2808(3) 0.0761(11) Uani 1 1 d . . . . .
H1 H 0.845892 0.203568 0.279357 0.091 Uiso 1 1 calc R U . . .
C2 C 0.7431(5) 0.2645(3) 0.2000(3) 0.0787(11) Uani 1 1 d . . . . .
H2 H 0.717326 0.209367 0.143506 0.094 Uiso 1 1 calc R U . . .
C3 C 0.7039(5) 0.3500(2) 0.2015(3) 0.0667(9) Uani 1 1 d . . . . .
H3A H 0.652517 0.351906 0.145979 0.080 Uiso 1 1 calc R U . . .
C4 C 0.7408(4) 0.4323(2) 0.2851(2) 0.0502(7) Uani 1 1 d . . . . .
C5 C 0.8189(5) 0.4275(3) 0.3665(3) 0.0674(9) Uani 1 1 d . . . . .
H5 H 0.846894 0.482567 0.423072 0.081 Uiso 1 1 calc R U . . .
C6 C 0.8553(5) 0.3424(3) 0.3645(3) 0.0799(11) Uani 1 1 d . . . . .
H6A H 0.904852 0.339734 0.420115 0.096 Uiso 1 1 calc R U . . .
C7 C 0.7027(4) 0.5248(2) 0.2873(2) 0.0472(6) Uani 1 1 d . . . . .
C8 C 0.7967(4) 0.7616(2) 0.4281(2) 0.0501(7) Uani 1 1 d . . . . .
H8 H 0.867249 0.751038 0.471685 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7778(4) 0.8589(2) 0.4566(2) 0.0472(6) Uani 1 1 d . . . . .
C10 C 0.8446(4) 0.9323(2) 0.5453(2) 0.0492(7) Uani 1 1 d . . . . .
C11 C 0.7961(4) 1.0165(2) 0.5478(2) 0.0515(7) Uani 1 1 d . . . . .
C12 C 0.6999(4) 0.9928(2) 0.4611(2) 0.0506(7) Uani 1 1 d . . . . .
C13 C 0.9503(4) 0.9218(3) 0.6240(2) 0.0657(9) Uani 1 1 d . . . . .
H13A H 0.980811 0.982700 0.677806 0.099 Uiso 1 1 calc R U . . .
H13B H 0.891763 0.874586 0.642934 0.099 Uiso 1 1 calc R U . . .
H13C H 1.045655 0.901280 0.601316 0.099 Uiso 1 1 calc R U . . .
C14 C 0.8405(5) 1.1143(2) 0.6300(3) 0.0683(9) Uani 1 1 d . . . . .
H14A H 0.749994 1.125930 0.662875 0.102 Uiso 1 1 calc R U . . .
H14B H 0.868765 1.163276 0.605828 0.102 Uiso 1 1 calc R U . . .
H14C H 0.931108 1.115744 0.673498 0.102 Uiso 1 1 calc R U . . .
C15 C 0.6210(4) 1.0553(2) 0.4263(3) 0.0599(8) Uani 1 1 d . . . . .
C16 C 0.4595(5) 1.0633(3) 0.2954(3) 0.0842(12) Uani 1 1 d . . . . .
H16A H 0.537267 1.107710 0.281099 0.101 Uiso 1 1 calc R U . . .
H16B H 0.397049 1.100343 0.340201 0.101 Uiso 1 1 calc R U . . .
C17 C 0.3513(6) 0.9946(4) 0.2067(3) 0.0942(14) Uani 1 1 d . . . . .
H17A H 0.294701 1.029463 0.178078 0.141 Uiso 1 1 calc R U . . .
H17B H 0.414359 0.958446 0.162722 0.141 Uiso 1 1 calc R U . . .
H17C H 0.274698 0.951109 0.221589 0.141 Uiso 1 1 calc R U . . .
C18 C 0.7673(5) 0.9906(2) 0.0459(3) 0.0730(10) Uani 1 1 d . . . . .
H18 H 0.807865 1.039325 0.026520 0.088 Uiso 1 1 calc R U . . .
C19 C 0.6362(6) 0.9190(3) -0.0093(3) 0.0821(12) Uani 1 1 d . . . . .
H19 H 0.586641 0.920526 -0.065423 0.099 Uiso 1 1 calc R U . . .
C20 C 0.5776(5) 0.8451(2) 0.0178(2) 0.0651(9) Uani 1 1 d . . . . .
H20 H 0.490383 0.796543 -0.020706 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6484(4) 0.84323(19) 0.10220(19) 0.0447(6) Uani 1 1 d . . . . .
C22 C 0.7765(4) 0.9159(2) 0.1578(2) 0.0626(9) Uani 1 1 d . . . . .
H22 H 0.823670 0.916295 0.215375 0.075 Uiso 1 1 calc R U . . .
C23 C 0.8367(5) 0.9892(2) 0.1290(3) 0.0731(10) Uani 1 1 d . . . . .
H23 H 0.924807 1.037438 0.166884 0.088 Uiso 1 1 calc R U . . .
C24 C 0.5881(4) 0.76268(19) 0.13058(19) 0.0443(6) Uani 1 1 d . . . . .
C25 C 0.3392(3) 0.5432(2) 0.0385(2) 0.0475(6) Uani 1 1 d . . . . .
H25 H 0.307667 0.550182 -0.018032 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2611(4) 0.4555(2) 0.0433(2) 0.0492(7) Uani 1 1 d . . . . .
C27 C 0.1285(4) 0.3899(2) -0.0230(2) 0.0536(7) Uani 1 1 d . . . . .
C28 C 0.0796(4) 0.3176(2) 0.0105(3) 0.0594(8) Uani 1 1 d . . . . .
C29 C 0.1836(4) 0.3399(2) 0.0943(3) 0.0583(8) Uani 1 1 d . . . . .
C30 C 0.0529(4) 0.3934(3) -0.1139(3) 0.0714(10) Uani 1 1 d . . . . .
H30A H 0.107805 0.449808 -0.120790 0.107 Uiso 1 1 calc R U . . .
H30B H 0.061523 0.336742 -0.167315 0.107 Uiso 1 1 calc R U . . .
H30C H -0.059186 0.395945 -0.111926 0.107 Uiso 1 1 calc R U . . .
C31 C -0.0602(5) 0.2326(3) -0.0370(3) 0.0863(13) Uani 1 1 d . . . . .
H31A H -0.111683 0.235079 -0.094450 0.130 Uiso 1 1 calc R U . . .
H31B H -0.021106 0.173791 -0.052588 0.130 Uiso 1 1 calc R U . . .
H31C H -0.136922 0.234954 0.005817 0.130 Uiso 1 1 calc R U . . .
C32 C 0.1903(5) 0.2871(3) 0.1566(3) 0.0718(10) Uani 1 1 d . . . . .
C33 C 0.3283(9) 0.2863(4) 0.2984(4) 0.132(2) Uani 1 1 d D . . . .
H33A H 0.232411 0.237764 0.288707 0.158 Uiso 1 1 calc R U . . .
H33B H 0.418701 0.254288 0.284742 0.158 Uiso 1 1 calc R U . . .
C34 C 0.3607(10) 0.3564(5) 0.3972(4) 0.158(3) Uani 1 1 d D . . . .
H34A H 0.376629 0.324069 0.439410 0.237 Uiso 1 1 calc R U . . .
H34B H 0.456339 0.403962 0.406750 0.237 Uiso 1 1 calc R U . . .
H34C H 0.270486 0.387477 0.410706 0.237 Uiso 1 1 calc R U . . .
C35 C 0.268(2) 0.5817(11) 0.3880(10) 0.133(5) Uani 0.61(2) 1 d . . P A 1
H35A H 0.372310 0.565734 0.383313 0.199 Uiso 0.61(2) 1 calc R U P A 1
H35B H 0.186499 0.523685 0.368603 0.199 Uiso 0.61(2) 1 calc R U P A 1
H35C H 0.264697 0.622770 0.452957 0.199 Uiso 0.61(2) 1 calc R U P A 1
C35A C 0.169(3) 0.594(2) 0.357(2) 0.191(13) Uani 0.39(2) 1 d . . P A 2
H35D H 0.119021 0.638168 0.338699 0.287 Uiso 0.39(2) 1 calc R U P A 2
H35E H 0.136542 0.593114 0.415010 0.287 Uiso 0.39(2) 1 calc R U P A 2
H35F H 0.135750 0.530250 0.306922 0.287 Uiso 0.39(2) 1 calc R U P A 2
C36 C 0.2350(11) 0.6329(6) 0.3247(7) 0.073(3) Uani 0.61(2) 1 d . . P A 1
H36A H 0.191864 0.585755 0.260299 0.088 Uiso 0.61(2) 1 calc R U P A 1
H36B H 0.153867 0.670573 0.347006 0.088 Uiso 0.61(2) 1 calc R U P A 1
C36A C 0.326(2) 0.6208(12) 0.3696(14) 0.093(6) Uani 0.39(2) 1 d . . P A 2
H36C H 0.373179 0.564798 0.341509 0.112 Uiso 0.39(2) 1 calc R U P A 2
H36D H 0.368146 0.650902 0.437544 0.112 Uiso 0.39(2) 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'
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
O4 Cu1 O1 156.78(11) . .
O4 Cu1 N2 96.53(9) . .
O1 Cu1 N2 81.24(9) . .
O4 Cu1 N5 81.91(9) . .
O1 Cu1 N5 98.02(9) . .
N2 Cu1 N5 174.33(10) . .
O4 Cu1 O7 97.48(11) . .
O1 Cu1 O7 105.52(10) . .
N2 Cu1 O7 88.31(12) . .
N5 Cu1 O7 97.30(12) . .
C7 O1 Cu1 111.10(17) . .
C15 O2 C16 116.2(3) . .
C24 O4 Cu1 110.63(17) . .
C32 O5 C33 116.5(4) . .
C36 O7 Cu1 127.6(4) . .
C36A O7 Cu1 110.9(6) . .
C36 O7 H7 108.4 . .
C36A O7 H7 109.4 . .
Cu1 O7 H7 124.0 . .
C7 N1 N2 111.7(2) . .
C8 N2 N1 111.2(2) . .
C8 N2 Cu1 138.1(2) . .
N1 N2 Cu1 110.70(17) . .
C9 N3 C12 108.0(3) . .
C9 N3 H3 126.0 . .
C12 N3 H3 126.0 . .
C24 N4 N5 111.6(2) . .
C25 N5 N4 110.8(2) . .
C25 N5 Cu1 139.2(2) . .
N4 N5 Cu1 109.94(17) . .
C26 N6 C29 108.7(3) . .
C26 N6 H6 125.6 . .
C29 N6 H6 125.6 . .
C2 C1 C6 119.5(3) . .
C2 C1 H1 120.2 . .
C6 C1 H1 120.2 . .
C1 C2 C3 120.5(4) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 120.3(3) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C3 C4 C5 118.5(3) . .
C3 C4 C7 121.0(3) . .
C5 C4 C7 120.5(3) . .
C6 C5 C4 120.7(3) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C1 C6 C5 120.5(4) . .
C1 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
N1 C7 O1 124.6(3) . .
N1 C7 C4 116.9(3) . .
O1 C7 C4 118.5(3) . .
N2 C8 C9 131.2(3) . .
N2 C8 H8 114.4 . .
C9 C8 H8 114.4 . .
N3 C9 C10 108.2(3) . .
N3 C9 C8 127.4(3) . .
C10 C9 C8 124.4(3) . .
C9 C10 C11 107.9(3) . .
C9 C10 C13 125.5(3) . .
C11 C10 C13 126.6(3) . .
C12 C11 C10 106.8(3) . .
C12 C11 C14 126.8(3) . .
C10 C11 C14 126.4(3) . .
N3 C12 C11 109.1(3) . .
N3 C12 C15 121.9(3) . .
C11 C12 C15 128.9(3) . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O3 C15 O2 124.2(3) . .
O3 C15 C12 123.9(4) . .
O2 C15 C12 111.9(3) . .
O2 C16 C17 107.9(3) . .
O2 C16 H16A 110.1 . .
C17 C16 H16A 110.1 . .
O2 C16 H16B 110.1 . .
C17 C16 H16B 110.1 . .
H16A C16 H16B 108.4 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 119.3(3) . .
C23 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
C20 C19 C18 120.8(3) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C19 C20 C21 120.1(3) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 118.7(3) . .
C22 C21 C24 121.0(3) . .
C20 C21 C24 120.3(3) . .
C21 C22 C23 120.7(3) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C18 C23 C22 120.3(3) . .
C18 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
N4 C24 O4 124.9(3) . .
N4 C24 C21 117.2(2) . .
O4 C24 C21 117.9(2) . .
N5 C25 C26 130.0(3) . .
N5 C25 H25 115.0 . .
C26 C25 H25 115.0 . .
N6 C26 C27 108.1(3) . .
N6 C26 C25 127.2(3) . .
C27 C26 C25 124.5(3) . .
C28 C27 C26 107.2(3) . .
C28 C27 C30 125.4(3) . .
C26 C27 C30 127.4(3) . .
C29 C28 C27 106.8(3) . .
C29 C28 C31 127.3(3) . .
C27 C28 C31 125.9(4) . .
N6 C29 C28 109.1(3) . .
N6 C29 C32 121.4(3) . .
C28 C29 C32 129.5(3) . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O6 C32 O5 123.2(4) . .
O6 C32 C29 125.2(4) . .
O5 C32 C29 111.6(3) . .
C34 C33 O5 109.8(4) . .
C34 C33 H33A 109.7 . .
O5 C33 H33A 109.7 . .
C34 C33 H33B 109.7 . .
O5 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 H35A 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C36 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C36A C35A H35D 109.5 . .
C36A C35A H35E 109.5 . .
H35D C35A H35E 109.5 . .
C36A C35A H35F 109.5 . .
H35D C35A H35F 109.5 . .
H35E C35A H35F 109.5 . .
O7 C36 C35 112.1(12) . .
O7 C36 H36A 109.2 . .
C35 C36 H36A 109.2 . .
O7 C36 H36B 109.2 . .
C35 C36 H36B 109.2 . .
H36A C36 H36B 107.9 . .
C35A C36A O7 110(3) . .
C35A C36A H36C 109.6 . .
O7 C36A H36C 109.6 . .
C35A C36A H36D 109.6 . .
O7 C36A H36D 109.6 . .
H36C C36A H36D 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.922(2) .
Cu1 O1 1.929(2) .
Cu1 N2 2.014(3) .
Cu1 N5 2.013(3) .
Cu1 O7 2.380(3) .
O1 C7 1.308(3) .
O2 C15 1.332(4) .
O2 C16 1.459(4) .
O3 C15 1.213(4) .
O4 C24 1.306(3) .
O5 C32 1.337(5) .
O5 C33 1.450(5) .
O6 C32 1.208(4) .
O7 C36 1.382(9) .
O7 C36A 1.55(2) .
O7 H7 0.8499 .
N1 C7 1.294(4) .
N1 N2 1.410(3) .
N2 C8 1.288(4) .
N3 C9 1.369(4) .
N3 C12 1.380(4) .
N3 H3 0.8600 .
N4 C24 1.299(3) .
N4 N5 1.419(3) .
N5 C25 1.294(4) .
N6 C26 1.359(4) .
N6 C29 1.372(4) .
N6 H6 0.8600 .
C1 C2 1.363(5) .
C1 C6 1.377(6) .
C1 H1 0.9300 .
C2 C3 1.390(5) .
C2 H2 0.9300 .
C3 C4 1.381(5) .
C3 H3A 0.9300 .
C4 C5 1.387(4) .
C4 C7 1.487(4) .
C5 C6 1.373(5) .
C5 H5 0.9300 .
C6 H6A 0.9300 .
C8 C9 1.424(4) .
C8 H8 0.9300 .
C9 C10 1.391(4) .
C10 C11 1.399(4) .
C10 C13 1.505(4) .
C11 C12 1.378(4) .
C11 C14 1.510(4) .
C12 C15 1.468(5) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C16 C17 1.478(6) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C23 1.358(5) .
C18 C19 1.378(5) .
C18 H18 0.9300 .
C19 C20 1.381(5) .
C19 H19 0.9300 .
C20 C21 1.384(4) .
C20 H20 0.9300 .
C21 C22 1.371(4) .
C21 C24 1.486(4) .
C22 C23 1.393(4) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C25 C26 1.429(4) .
C25 H25 0.9300 .
C26 C27 1.404(4) .
C27 C28 1.405(5) .
C27 C30 1.499(5) .
C28 C29 1.381(5) .
C28 C31 1.507(5) .
C29 C32 1.462(5) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C33 C34 1.457(4) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.49(2) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C35A C36A 1.30(4) .
C35A H35D 0.9600 .
C35A H35E 0.9600 .
C35A H35F 0.9600 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36A H36C 0.9700 .
C36A H36D 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O4 0.86 1.99 2.745(4) 145.3 . yes
N6 H6 O1 0.86 1.99 2.763(4) 149.2 . yes
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
C7 N1 N2 C8 172.3(3) . . . .
C7 N1 N2 Cu1 -6.6(3) . . . .
C24 N4 N5 C25 175.6(2) . . . .
C24 N4 N5 Cu1 -6.3(3) . . . .
C6 C1 C2 C3 0.6(7) . . . .
C1 C2 C3 C4 -0.3(6) . . . .
C2 C3 C4 C5 0.7(6) . . . .
C2 C3 C4 C7 178.7(3) . . . .
C3 C4 C5 C6 -1.4(6) . . . .
C7 C4 C5 C6 -179.5(4) . . . .
C2 C1 C6 C5 -1.4(7) . . . .
C4 C5 C6 C1 1.9(7) . . . .
N2 N1 C7 O1 1.0(4) . . . .
N2 N1 C7 C4 -179.2(2) . . . .
Cu1 O1 C7 N1 5.4(4) . . . .
Cu1 O1 C7 C4 -174.4(2) . . . .
C3 C4 C7 N1 -160.1(3) . . . .
C5 C4 C7 N1 17.9(5) . . . .
C3 C4 C7 O1 19.7(5) . . . .
C5 C4 C7 O1 -162.3(3) . . . .
N1 N2 C8 C9 -176.8(3) . . . .
Cu1 N2 C8 C9 1.6(6) . . . .
C12 N3 C9 C10 -0.4(3) . . . .
C12 N3 C9 C8 177.8(3) . . . .
N2 C8 C9 N3 -3.9(6) . . . .
N2 C8 C9 C10 174.1(3) . . . .
N3 C9 C10 C11 0.0(3) . . . .
C8 C9 C10 C11 -178.3(3) . . . .
N3 C9 C10 C13 180.0(3) . . . .
C8 C9 C10 C13 1.7(5) . . . .
C9 C10 C11 C12 0.5(3) . . . .
C13 C10 C11 C12 -179.5(3) . . . .
C9 C10 C11 C14 -179.8(3) . . . .
C13 C10 C11 C14 0.2(5) . . . .
C9 N3 C12 C11 0.7(3) . . . .
C9 N3 C12 C15 178.7(3) . . . .
C10 C11 C12 N3 -0.8(3) . . . .
C14 C11 C12 N3 179.5(3) . . . .
C10 C11 C12 C15 -178.6(3) . . . .
C14 C11 C12 C15 1.7(5) . . . .
C16 O2 C15 O3 0.3(5) . . . .
C16 O2 C15 C12 179.6(3) . . . .
N3 C12 C15 O3 178.7(3) . . . .
C11 C12 C15 O3 -3.8(6) . . . .
N3 C12 C15 O2 -0.5(4) . . . .
C11 C12 C15 O2 177.0(3) . . . .
C15 O2 C16 C17 -166.9(3) . . . .
C23 C18 C19 C20 -1.6(7) . . . .
C18 C19 C20 C21 1.3(7) . . . .
C19 C20 C21 C22 0.2(6) . . . .
C19 C20 C21 C24 -178.7(4) . . . .
C20 C21 C22 C23 -1.4(5) . . . .
C24 C21 C22 C23 177.5(3) . . . .
C19 C18 C23 C22 0.4(7) . . . .
C21 C22 C23 C18 1.1(6) . . . .
N5 N4 C24 O4 -1.2(4) . . . .
N5 N4 C24 C21 176.7(2) . . . .
Cu1 O4 C24 N4 8.4(4) . . . .
Cu1 O4 C24 C21 -169.5(2) . . . .
C22 C21 C24 N4 -167.3(3) . . . .
C20 C21 C24 N4 11.6(4) . . . .
C22 C21 C24 O4 10.8(4) . . . .
C20 C21 C24 O4 -170.3(3) . . . .
N4 N5 C25 C26 -178.7(3) . . . .
Cu1 N5 C25 C26 4.0(5) . . . .
C29 N6 C26 C27 0.8(3) . . . .
C29 N6 C26 C25 176.2(3) . . . .
N5 C25 C26 N6 -4.6(5) . . . .
N5 C25 C26 C27 170.1(3) . . . .
N6 C26 C27 C28 0.1(3) . . . .
C25 C26 C27 C28 -175.5(3) . . . .
N6 C26 C27 C30 -178.8(3) . . . .
C25 C26 C27 C30 5.6(5) . . . .
C26 C27 C28 C29 -0.9(4) . . . .
C30 C27 C28 C29 178.0(3) . . . .
C26 C27 C28 C31 179.0(3) . . . .
C30 C27 C28 C31 -2.1(5) . . . .
C26 N6 C29 C28 -1.3(4) . . . .
C26 N6 C29 C32 177.9(3) . . . .
C27 C28 C29 N6 1.3(4) . . . .
C31 C28 C29 N6 -178.5(3) . . . .
C27 C28 C29 C32 -177.8(3) . . . .
C31 C28 C29 C32 2.3(6) . . . .
C33 O5 C32 O6 3.1(6) . . . .
C33 O5 C32 C29 -176.4(4) . . . .
N6 C29 C32 O6 -175.5(4) . . . .
C28 C29 C32 O6 3.5(6) . . . .
N6 C29 C32 O5 4.0(5) . . . .
C28 C29 C32 O5 -177.0(3) . . . .
C32 O5 C33 C34 -142.1(5) . . . .
Cu1 O7 C36 C35 81.8(9) . . . .
Cu1 O7 C36A C35A -132.6(18) . . . .
