#------------------------------------------------------------------------------
#$Date: 2018-10-31 02:15:24 +0200 (Wed, 31 Oct 2018) $
#$Revision: 211715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/79/7047920.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_7047920
loop_
_publ_author_name
'Fernandes, Tiago'
'Kirillova, Marina'
'André, Vânia'
'Kirillov, Alexander M.'
_publ_section_title
;
 Interplay between H-bonding and interpenetration in aqueous
 copper(II)−aminoalcohol−pyromellitic acid system:
 Self-assembly synthesis, structural features and catalysis
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT02983K
_journal_year                    2018
_chemical_formula_sum            'C30 H54 Cu2 N4 O16'
_chemical_formula_weight         853.8658
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-14 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                102.033(7)
_cell_angle_beta                 91.299(12)
_cell_angle_gamma                100.042(9)
_cell_formula_units_Z            1
_cell_length_a                   8.7444(17)
_cell_length_b                   10.4904(17)
_cell_length_c                   11.452(3)
_cell_measurement_reflns_used    49399
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.498
_cell_measurement_theta_min      2.370
_cell_volume                     1009.8(4)
_computing_cell_refinement       'APEX2 version2014.11 (Bruker, 2014)'
_computing_data_collection       'APEX2 version2014.11 (Bruker, 2014)'
_computing_data_reduction        'APEX2 version2014.11 (Bruker, 2014)'
_computing_molecular_graphics    'Mercury 3.9'
_computing_publication_material  'Microsoft Word'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0376
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49399
_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         27.498
_diffrn_reflns_theta_min         2.370
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0370
_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)+(0.0445P)²+1.0599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3631
_reflns_number_total             4626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02983k2.cif
_cod_data_source_block           Compound1a
_cod_database_code               7047920
_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.
;
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
Cu01 Cu 1.0000 0.0000 1.0000 0.03200(12) Uani 1 2 d S U P B .
Cu02 Cu 0.0000 0.5000 0.5000 0.03414(12) Uani 1 2 d S U P G .
O1 O 0.8158(3) 0.3384(3) 1.0727(3) 0.1056(12) Uani 1 1 d . U . . .
O2 O 0.6722(3) 0.2039(2) 0.9258(2) 0.0723(7) Uani 1 1 d . U . . .
O3 O 0.3944(3) 0.6061(3) 0.7286(2) 0.0902(10) Uani 1 1 d . U . . .
O4 O 0.2912(3) 0.3990(2) 0.71109(19) 0.0672(7) Uani 1 1 d . U . . .
H4 H 0.2406 0.3908 0.6486 0.086(17) Uiso 0.3 1 d R U P A 2
O5 O 1.0366(2) 0.2116(2) 1.0695(2) 0.0532(5) Uani 1 1 d . U . . .
O6A O 0.8041(11) -0.0025(10) 0.8624(6) 0.0612(18) Uani 0.5 1 d . U P B 2
H6A H 0.7482 0.0530 0.8794 0.092 Uiso 0.5 1 d R U P B 2
O6B O 1.2043(10) -0.0061(9) 1.0847(6) 0.0612(18) Uani 0.5 1 d . U P B 1
H6B H 1.2329 -0.0659 1.1023 0.092 Uiso 0.5 1 d R U P B 1
O7 O 0.1645(3) 0.6803(2) 0.61983(19) 0.0553(5) Uani 1 1 d . U . . .
O8 O 0.1385(2) 0.3675(2) 0.51850(17) 0.0524(5) Uani 1 1 d . U . . .
H8 H 0.1904 0.3813 0.5850 0.086(17) Uiso 0.7 1 d R U P C 1
N1 N 1.1296(3) 0.0535(2) 0.8676(2) 0.0524(6) Uani 1 1 d . U . . .
N2 N 0.1521(3) 0.5427(3) 0.37535(19) 0.0477(5) Uani 1 1 d . U . . .
C1 C 0.7015(3) 0.3068(3) 1.0027(3) 0.0430(6) Uani 1 1 d . U . . .
C2 C 0.5936(2) 0.4051(2) 1.0057(2) 0.0309(5) Uani 1 1 d . U . . .
C3 C 0.5227(3) 0.4116(2) 0.8982(2) 0.0318(5) Uani 1 1 d . U . . .
H3 H 0.5370 0.3513 0.8291 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4307(2) 0.5056(2) 0.8901(2) 0.0302(4) Uani 1 1 d . U . . .
C5 C 0.3653(3) 0.5065(3) 0.7675(2) 0.0405(6) Uani 1 1 d . U . . .
C6A C 1.1697(10) 0.2561(7) 1.0149(8) 0.0565(14) Uani 0.5 1 d . U P D 2
H6AA H 1.2596 0.2354 1.0531 0.068 Uiso 0.5 1 calc R U P D 2
H6AB H 1.1842 0.3517 1.0248 0.068 Uiso 0.5 1 calc R U P D 2
C6B C 1.1237(10) 0.2856(7) 0.9860(8) 0.0565(14) Uani 0.5 1 d . U P D 1
H6BA H 1.0818 0.3646 0.9827 0.068 Uiso 0.5 1 calc R U P D 1
H6BB H 1.2329 0.3119 1.0126 0.068 Uiso 0.5 1 calc R U P D 1
C7A C 1.1577(17) 0.1906(15) 0.8796(15) 0.069(3) Uani 0.5 1 d . U P D 2
H7AA H 1.0735 0.2170 0.8393 0.083 Uiso 0.5 1 calc R U P D 2
H7AB H 1.2538 0.2186 0.8438 0.083 Uiso 0.5 1 calc R U P D 2
C7B C 1.1055(18) 0.1973(15) 0.8702(15) 0.069(3) Uani 0.5 1 d . U P D 1
H7BA H 1.1789 0.2353 0.8189 0.083 Uiso 0.5 1 calc R U P D 1
H7BB H 1.0018 0.1932 0.8361 0.083 Uiso 0.5 1 calc R U P D 1
C8B C 0.8698(9) 0.0172(7) 0.7582(7) 0.0694(17) Uani 0.5 1 d . U P B 2
H8BA H 0.8733 0.1088 0.7532 0.083 Uiso 0.5 1 calc R U P B 2
H8BB H 0.8038 -0.0382 0.6909 0.083 Uiso 0.5 1 calc R U P B 2
C9A C 1.0234(13) -0.0118(17) 0.7485(13) 0.079(2) Uani 0.5 1 d . U P B 2
H9AA H 1.0706 0.0211 0.6821 0.095 Uiso 0.5 1 calc R U P B 2
H9AB H 1.0176 -0.1071 0.7317 0.095 Uiso 0.5 1 calc R U P B 2
C9B C 1.0831(13) -0.0208(16) 0.7525(12) 0.079(2) Uani 0.5 1 d . U P D 1
H9BA H 0.9759 -0.0185 0.7349 0.119 Uiso 0.5 1 calc R U P D 1
H9BB H 1.1461 0.0160 0.6957 0.119 Uiso 0.5 1 calc R U P D 1
H9BC H 1.0955 -0.1109 0.7477 0.119 Uiso 0.5 1 calc R U P D 1
C10 C 1.2674(11) -0.0106(10) 0.8505(11) 0.084(2) Uani 0.5 1 d . U P D 2
H10A H 1.2361 -0.1044 0.8432 0.126 Uiso 0.5 1 calc R U P D 2
H10B H 1.3149 0.0061 0.7791 0.126 Uiso 0.5 1 calc R U P D 2
H10C H 1.3406 0.0249 0.9180 0.126 Uiso 0.5 1 calc R U P D 2
C11 C 1.2959(11) 0.0547(10) 0.9016(10) 0.084(2) Uani 0.5 1 d . U P B 1
H11A H 1.3619 0.1239 0.8720 0.101 Uiso 0.5 1 calc R U P B 1
H11B H 1.3233 -0.0295 0.8644 0.101 Uiso 0.5 1 calc R U P B 1
C12 C 1.3244(8) 0.0783(8) 1.0361(10) 0.087(2) Uani 0.5 1 d . U P B 1
H12A H 1.4255 0.0593 1.0550 0.104 Uiso 0.5 1 calc R U P B 1
H12B H 1.3238 0.1706 1.0720 0.104 Uiso 0.5 1 calc R U P B 1
C13 C 0.2413(5) 0.7419(3) 0.5339(3) 0.0651(9) Uani 1 1 d . U . . .
H13A H 0.3342 0.8028 0.5713 0.078 Uiso 0.8 1 calc R U P E 1
H13B H 0.1737 0.7924 0.5023 0.078 Uiso 0.8 1 calc R U P E 1
H13C H 0.2436 0.8362 0.5611 0.078 Uiso 0.2 1 calc R U P F 2
H13D H 0.3483 0.7291 0.5387 0.078 Uiso 0.2 1 calc R U P F 2
C14 C 0.2861(5) 0.6391(5) 0.4320(4) 0.0625(10) Uani 0.8 1 d . U P G 1
H14A H 0.3359 0.6836 0.3728 0.075 Uiso 0.8 1 calc R U P G 1
H14B H 0.3604 0.5938 0.4628 0.075 Uiso 0.8 1 calc R U P G 1
C14A C 0.1944(18) 0.7110(15) 0.4142(13) 0.050(3) Uiso 0.2 1 d . . P G 2
H14C H 0.2769 0.7453 0.3677 0.060 Uiso 0.2 1 calc R U P G 2
H14D H 0.1034 0.7484 0.4008 0.060 Uiso 0.2 1 calc R U P G 2
C15A C 0.2836(18) 0.4951(15) 0.3837(14) 0.050(3) Uiso 0.2 1 d . . P G 2
H15C H 0.3576 0.5579 0.4415 0.060 Uiso 0.2 1 calc R U P G 2
H15D H 0.3297 0.4826 0.3068 0.060 Uiso 0.2 1 calc R U P G 2
C15 C 0.2042(5) 0.4092(4) 0.3276(3) 0.0574(9) Uani 0.8 1 d . U P G 1
H15A H 0.1205 0.3484 0.2772 0.069 Uiso 0.8 1 calc R U P G 1
H15B H 0.2932 0.4229 0.2797 0.069 Uiso 0.8 1 calc R U P G 1
C16 C 0.2450(4) 0.3532(4) 0.4255(3) 0.0676(9) Uani 1 1 d . U . . .
H16A H 0.2466 0.2598 0.3962 0.081 Uiso 0.8 1 calc R U P G 1
H16B H 0.3489 0.3964 0.4583 0.081 Uiso 0.8 1 calc R U P G 1
H16C H 0.1990 0.2830 0.3585 0.081 Uiso 0.2 1 calc R U P G 2
H16D H 0.3398 0.3311 0.4549 0.081 Uiso 0.2 1 calc R U P G 2
C17 C 0.0787(4) 0.5686(5) 0.2704(3) 0.0777(12) Uani 1 1 d . U . . .
H17A H -0.0144 0.6024 0.2916 0.117 Uiso 1 1 calc R U . . .
H17B H 0.1489 0.6327 0.2394 0.117 Uiso 1 1 calc R U . . .
H17C H 0.0529 0.4878 0.2107 0.117 Uiso 1 1 calc R U . . .
H5 H 0.959(5) 0.252(4) 1.067(4) 0.080(12) Uiso 1 1 d . . . . .
H7 H 0.220(5) 0.660(5) 0.656(4) 0.093(16) Uiso 1 1 d . . . . .
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
N1 Cu01 N1 180.00(17) . 2_757
N1 Cu01 O6B 86.4(2) . .
N1 Cu01 O6B 93.6(2) 2_757 .
N1 Cu01 O6B 93.6(2) . 2_757
N1 Cu01 O6B 86.4(2) 2_757 2_757
O6B Cu01 O6B 180.0 . 2_757
N1 Cu01 O5 83.06(9) . .
N1 Cu01 O5 96.94(9) 2_757 .
O6B Cu01 O5 89.5(3) . .
O6B Cu01 O5 90.5(3) 2_757 .
N1 Cu01 O5 96.94(9) . 2_757
N1 Cu01 O5 83.06(9) 2_757 2_757
O6B Cu01 O5 90.5(3) . 2_757
O6B Cu01 O5 89.5(3) 2_757 2_757
O5 Cu01 O5 180.0 . 2_757
N1 Cu01 O6A 80.6(2) . .
N1 Cu01 O6A 99.4(2) 2_757 .
O5 Cu01 O6A 94.9(2) . .
O5 Cu01 O6A 85.1(2) 2_757 .
N1 Cu01 O6A 99.4(2) . 2_757
N1 Cu01 O6A 80.6(2) 2_757 2_757
O5 Cu01 O6A 85.1(2) . 2_757
O5 Cu01 O6A 94.9(2) 2_757 2_757
O6A Cu01 O6A 180.0(3) . 2_757
O8 Cu02 O8 180.00(7) 2_566 .
O8 Cu02 N2 97.11(9) 2_566 .
O8 Cu02 N2 82.89(9) . .
O8 Cu02 N2 82.89(9) 2_566 2_566
O8 Cu02 N2 97.11(9) . 2_566
N2 Cu02 N2 180.0 . 2_566
O8 Cu02 O7 85.42(8) 2_566 .
O8 Cu02 O7 94.58(8) . .
N2 Cu02 O7 81.63(9) . .
N2 Cu02 O7 98.37(9) 2_566 .
O8 Cu02 O7 94.58(8) 2_566 2_566
O8 Cu02 O7 85.42(8) . 2_566
N2 Cu02 O7 98.37(9) . 2_566
N2 Cu02 O7 81.63(9) 2_566 2_566
O7 Cu02 O7 180.0 . 2_566
H4 O4 C5 123.3 . .
H4 O4 H4 0.0 . .
C5 O4 H4 123.3 . .
C6A O5 Cu01 102.1(3) . .
C6B O5 Cu01 111.3(3) . .
C6A O5 H5 118(3) . .
C6B O5 H5 92(3) . .
Cu01 O5 H5 119(3) . .
C8B O6A Cu01 108.3(6) . .
C8B O6A H6A 106.1 . .
Cu01 O6A H6A 117.5 . .
C12 O6B Cu01 106.3(5) . .
C12 O6B H6B 113.1 . .
Cu01 O6B H6B 129.2 . .
C13 O7 Cu02 101.78(19) . .
C13 O7 H7 110(4) . .
Cu02 O7 H7 112(4) . .
C16 O8 Cu02 112.01(19) . .
C16 O8 H8 107.7 . .
Cu02 O8 H8 116.9 . .
C7A N1 C10 115.8(7) . .
C9B N1 C11 112.6(6) . .
C9B N1 C7B 107.1(9) . .
C11 N1 C7B 109.6(7) . .
C7A N1 C9A 108.4(9) . .
C10 N1 C9A 103.4(7) . .
C7A N1 Cu01 111.0(7) . .
C9B N1 Cu01 115.6(6) . .
C10 N1 Cu01 112.8(5) . .
C11 N1 Cu01 107.7(5) . .
C7B N1 Cu01 103.8(6) . .
C9A N1 Cu01 104.5(6) . .
C15A N2 C17 128.1(7) . .
C17 N2 C14 116.7(3) . .
C17 N2 C15 103.2(3) . .
C14 N2 C15 108.8(3) . .
C15A N2 C14A 108.8(9) . .
C17 N2 C14A 82.5(6) . .
C15A N2 Cu02 113.1(7) . .
C17 N2 Cu02 113.6(2) . .
C14 N2 Cu02 110.2(2) . .
C15 N2 Cu02 103.1(2) . .
C14A N2 Cu02 101.5(5) . .
O1 C1 O2 124.7(3) . .
O1 C1 C2 117.7(3) . .
O2 C1 C2 117.5(2) . .
C3 C2 C4 118.8(2) . 2_667
C3 C2 C1 117.8(2) . .
C4 C2 C1 123.3(2) 2_667 .
C2 C3 C4 122.1(2) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C3 C4 C2 119.0(2) . 2_667
C3 C4 C5 117.2(2) . .
C2 C4 C5 123.7(2) 2_667 .
O3 C5 O4 124.8(3) . .
O3 C5 C4 119.7(3) . .
O4 C5 C4 115.4(2) . .
O5 C6A C7A 111.1(8) . .
O5 C6A H6AA 109.4 . .
C7A C6A H6AA 109.4 . .
O5 C6A H6AB 109.4 . .
C7A C6A H6AB 109.4 . .
H6AA C6A H6AB 108.0 . .
C7B C6B O5 106.9(9) . .
C7B C6B H6BA 110.3 . .
O5 C6B H6BA 110.3 . .
C7B C6B H6BB 110.3 . .
O5 C6B H6BB 110.3 . .
H6BA C6B H6BB 108.6 . .
N1 C7A C6A 108.3(11) . .
N1 C7A H7AA 110.0 . .
C6A C7A H7AA 110.0 . .
N1 C7A H7AB 110.0 . .
C6A C7A H7AB 110.0 . .
H7AA C7A H7AB 108.4 . .
C6B C7B N1 116.0(10) . .
C6B C7B H7BA 108.3 . .
N1 C7B H7BA 108.3 . .
C6B C7B H7BB 108.3 . .
N1 C7B H7BB 108.3 . .
H7BA C7B H7BB 107.4 . .
O6A C8B C9A 113.7(9) . .
O6A C8B H8BA 108.8 . .
C9A C8B H8BA 108.8 . .
O6A C8B H8BB 108.8 . .
C9A C8B H8BB 108.8 . .
H8BA C8B H8BB 107.7 . .
C8B C9A N1 111.7(9) . .
C8B C9A H9AA 109.3 . .
N1 C9A H9AA 109.3 . .
C8B C9A H9AB 109.3 . .
N1 C9A H9AB 109.3 . .
H9AA C9A H9AB 107.9 . .
N1 C9B H9BA 109.5 . .
N1 C9B H9BB 109.5 . .
H9BA C9B H9BB 109.5 . .
N1 C9B H9BC 109.5 . .
H9BA C9B H9BC 109.5 . .
H9BB C9B H9BC 109.5 . .
N1 C10 H10A 109.5 . .
N1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N1 C11 C12 111.3(7) . .
N1 C11 H11A 109.4 . .
C12 C11 H11A 109.4 . .
N1 C11 H11B 109.4 . .
C12 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
O6B C12 C11 109.9(7) . .
O6B C12 H12A 109.7 . .
C11 C12 H12A 109.7 . .
O6B C12 H12B 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
C14A C13 O7 123.8(7) . .
O7 C13 C14 110.8(3) . .
O7 C13 H13A 109.5 . .
C14 C13 H13A 109.5 . .
O7 C13 H13B 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
C14A C13 H13C 106.4 . .
O7 C13 H13C 106.4 . .
C14A C13 H13D 106.4 . .
O7 C13 H13D 106.4 . .
H13C C13 H13D 106.5 . .
N2 C14 C13 111.8(3) . .
N2 C14 H14A 109.2 . .
C13 C14 H14A 109.2 . .
N2 C14 H14B 109.2 . .
C13 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C13 C14A N2 105.8(9) . .
C13 C14A H14C 110.6 . .
N2 C14A H14C 110.6 . .
C13 C14A H14D 110.6 . .
N2 C14A H14D 110.6 . .
H14C C14A H14D 108.7 . .
N2 C15A C16 109.6(10) . .
N2 C15A H15C 109.7 . .
C16 C15A H15C 109.7 . .
N2 C15A H15D 109.7 . .
C16 C15A H15D 109.7 . .
H15C C15A H15D 108.2 . .
C16 C15 N2 110.1(3) . .
C16 C15 H15A 109.7 . .
N2 C15 H15A 109.7 . .
C16 C15 H15B 109.7 . .
N2 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
O8 C16 C15 112.3(3) . .
O8 C16 C15A 107.4(6) . .
O8 C16 H16A 109.2 . .
C15 C16 H16A 109.2 . .
O8 C16 H16B 109.2 . .
C15 C16 H16B 109.2 . .
H16A C16 H16B 107.9 . .
O8 C16 H16C 110.2 . .
C15A C16 H16C 110.2 . .
O8 C16 H16D 110.2 . .
C15A C16 H16D 110.2 . .
H16C C16 H16D 108.5 . .
N2 C17 H17A 109.5 . .
N2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu01 N1 2.027(2) .
Cu01 N1 2.027(2) 2_757
Cu01 O6B 2.031(8) .
Cu01 O6B 2.031(8) 2_757
Cu01 O5 2.161(2) .
Cu01 O5 2.161(2) 2_757
Cu01 O6A 2.294(8) .
Cu01 O6A 2.294(8) 2_757
Cu02 O8 2.035(2) 2_566
Cu02 O8 2.035(2) .
Cu02 N2 2.037(2) .
Cu02 N2 2.037(2) 2_566
Cu02 O7 2.326(2) .
Cu02 O7 2.326(2) 2_566
O1 C1 1.220(3) .
O2 C1 1.227(3) .
O3 C5 1.210(3) .
O4 H4 0.8138 .
O4 C5 1.237(3) .
O4 H4 0.8138 .
O5 C6A 1.390(9) .
O5 C6B 1.495(8) .
O5 H5 0.87(4) .
O6A C8B 1.375(10) .
O6A H6A 0.8199 .
O6B C12 1.450(11) .
O6B H6B 0.7756 .
O7 C13 1.407(4) .
O7 H7 0.72(5) .
O8 C16 1.432(4) .
O8 H8 0.8501 .
N1 C7A 1.393(15) .
N1 C9B 1.395(14) .
N1 C10 1.476(9) .
N1 C11 1.494(10) .
N1 C7B 1.554(14) .
N1 C9A 1.588(13) .
N2 C15A 1.340(15) .
N2 C17 1.446(4) .
N2 C14 1.448(5) .
N2 C15 1.543(5) .
N2 C14A 1.700(15) .
C1 C2 1.510(3) .
C2 C3 1.386(3) .
C2 C4 1.400(3) 2_667
C3 C4 1.392(3) .
C3 H3 0.9300 .
C4 C2 1.400(3) 2_667
C4 C5 1.506(3) .
C6A C7A 1.551(18) .
C6A H6AA 0.9700 .
C6A H6AB 0.9700 .
C6B C7B 1.438(18) .
C6B H6BA 0.9700 .
C6B H6BB 0.9700 .
C7A H7AA 0.9700 .
C7A H7AB 0.9700 .
C7B H7BA 0.9700 .
C7B H7BB 0.9700 .
C8B C9A 1.430(13) .
C8B H8BA 0.9700 .
C8B H8BB 0.9700 .
C9A H9AA 0.9700 .
C9A H9AB 0.9700 .
C9B H9BA 0.9600 .
C9B H9BB 0.9600 .
C9B H9BC 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.516(15) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14A 1.376(15) .
C13 C14 1.524(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C13 H13D 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14A H14C 0.9700 .
C14A H14D 0.9700 .
C15A C16 1.640(15) .
C15A H15C 0.9700 .
C15A H15D 0.9700 .
C15 C16 1.435(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 0.9700 .
C16 H16D 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
