#------------------------------------------------------------------------------
#$Date: 2021-09-01 11:14:46 +0300 (Wed, 01 Sep 2021) $
#$Revision: 268345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564501.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_1564501
loop_
_publ_author_name
'Liu, Kuan-Guan'
'Yao, Zi-Xuan'
'Li, Jing-Zhe'
'Yan, Xiao-Wei'
_publ_section_title
;
 Target design and synthesis of three naphthyl-functionalized Copper(II)
 coordination compounds for their photothermal properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119608
_journal_paper_doi               10.1016/j.ica.2020.119608
_journal_volume                  508
_journal_year                    2020
_chemical_formula_sum            'C53 H37 Cu2 N4.5 O8'
_chemical_formula_weight         991.95
_chemical_name_common            Cu2(NeA)4(CH3CN)2.2.5CH3CN
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.8390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.7458(18)
_cell_length_b                   10.2985(5)
_cell_length_c                   27.4148(14)
_cell_measurement_reflns_used    9386
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.12
_cell_volume                     9695.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(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       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            57489
_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         27.518
_diffrn_reflns_theta_min         2.953
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4068
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   0.861
_exptl_transmission_factor_min   0.777
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         11141
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0506
_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)+(0.0705P)²+41.2107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8812
_reflns_number_total             11141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            3CHECK.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C53 H37 Cu2 N4.50 O8'
_cod_database_code               1564501
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.14550(2) 0.77803(4) 0.38965(2) 0.01837(10) Uani 1 1 d . . . . .
Cu2 Cu 0.07754(2) 0.65990(3) 0.35323(2) 0.01609(10) Uani 1 1 d . . . . .
O1 O 0.05745(6) 0.8244(2) 0.36993(8) 0.0205(4) Uani 1 1 d . . . . .
O2 O 0.11384(6) 0.9325(2) 0.38694(9) 0.0224(5) Uani 1 1 d . . . . .
C10 C 0.07815(9) 0.9257(3) 0.38095(11) 0.0190(6) Uani 1 1 d . . . . .
C11 C 0.05924(8) 1.0491(3) 0.38842(11) 0.0180(6) Uani 1 1 d . . . . .
C12 C 0.02215(9) 1.0497(3) 0.38918(12) 0.0240(6) Uani 1 1 d . . . . .
H12 H 0.0075 0.9714 0.3829 0.029 Uiso 1 1 calc R U . . .
C13 C 0.00545(9) 1.1654(3) 0.39926(13) 0.0255(7) Uani 1 1 d . . . . .
C14 C -0.03240(10) 1.1677(4) 0.40254(17) 0.0377(9) Uani 1 1 d . . . . .
H14 H -0.0478 1.0910 0.3955 0.045 Uiso 1 1 calc R U . . .
C15 C -0.04675(11) 1.2796(4) 0.41570(19) 0.0439(10) Uani 1 1 d . . . . .
H15 H -0.0719 1.2797 0.4182 0.053 Uiso 1 1 calc R U . . .
C16 C -0.02459(11) 1.3947(4) 0.42555(16) 0.0369(9) Uani 1 1 d . . . . .
H16 H -0.0348 1.4713 0.4351 0.044 Uiso 1 1 calc R U . . .
C17 C 0.01142(9) 1.3973(3) 0.42145(13) 0.0263(7) Uani 1 1 d . . . . .
H17 H 0.0259 1.4759 0.4275 0.032 Uiso 1 1 calc R U . . .
C18 C 0.02720(8) 1.2826(3) 0.40820(12) 0.0201(6) Uani 1 1 d . . . . .
C19 C 0.06452(9) 1.2805(3) 0.40412(12) 0.0210(6) Uani 1 1 d . . . . .
H19 H 0.0788 1.3591 0.4076 0.025 Uiso 1 1 calc R U . . .
C20 C 0.08031(9) 1.1667(3) 0.39519(12) 0.0217(6) Uani 1 1 d . . . . .
H20 H 0.1057 1.1667 0.3935 0.026 Uiso 1 1 calc R U . . .
O3 O 0.07704(6) 0.7341(2) 0.28647(8) 0.0245(5) Uani 1 1 d . . . . .
O4 O 0.13895(6) 0.8059(2) 0.31640(9) 0.0267(5) Uani 1 1 d . . . . .
C21 C 0.10691(9) 0.7831(3) 0.28079(12) 0.0219(6) Uani 1 1 d . . . . .
C22 C 0.10416(10) 0.8165(3) 0.22604(12) 0.0252(7) Uani 1 1 d . . . . .
C23 C 0.07175(10) 0.7882(3) 0.18476(13) 0.0282(7) Uani 1 1 d . . . . .
H23 H 0.0501 0.7488 0.1902 0.034 Uiso 1 1 calc R U . . .
C24 C 0.06980(10) 0.8173(3) 0.13280(13) 0.0300(7) Uani 1 1 d . . . . .
C25 C 0.03640(12) 0.7868(4) 0.08892(15) 0.0364(8) Uani 1 1 d . . . . .
H25 H 0.0149 0.7444 0.0935 0.044 Uiso 1 1 calc R U . . .
C26 C 0.03510(13) 0.8185(4) 0.03962(15) 0.0446(10) Uani 1 1 d . . . . .
H26 H 0.0125 0.7993 0.0102 0.054 Uiso 1 1 calc R U . . .
C27 C 0.06717(14) 0.8792(4) 0.03292(16) 0.0484(10) Uani 1 1 d . . . . .
H27 H 0.0660 0.8998 -0.0014 0.058 Uiso 1 1 calc R U . . .
C28 C 0.09962(13) 0.9093(4) 0.07354(15) 0.0431(9) Uani 1 1 d . . . . .
H28 H 0.1207 0.9512 0.0677 0.052 Uiso 1 1 calc R U . . .
C29 C 0.10228(11) 0.8777(3) 0.12620(14) 0.0322(8) Uani 1 1 d . . . . .
C30 C 0.13554(12) 0.9063(4) 0.16927(15) 0.0368(8) Uani 1 1 d . . . . .
H30 H 0.1573 0.9461 0.1644 0.044 Uiso 1 1 calc R U . . .
C31 C 0.13687(11) 0.8771(4) 0.21837(14) 0.0324(8) Uani 1 1 d . . . . .
H31 H 0.1595 0.8970 0.2476 0.039 Uiso 1 1 calc R U . . .
O5 O 0.10753(6) 0.5123(2) 0.34168(8) 0.0228(5) Uani 1 1 d . . . . .
O6 O 0.16568(6) 0.6035(2) 0.38528(9) 0.0276(5) Uani 1 1 d . . . . .
C32 C 0.14447(9) 0.5111(3) 0.36080(11) 0.0210(6) Uani 1 1 d . . . . .
C33 C 0.16444(9) 0.3898(3) 0.35377(11) 0.0216(6) Uani 1 1 d . . . . .
C34 C 0.14269(10) 0.2765(3) 0.33289(13) 0.0256(7) Uani 1 1 d . . . . .
H34 H 0.1151 0.2782 0.3222 0.031 Uiso 1 1 calc R U . . .
C35 C 0.16103(11) 0.1653(3) 0.32809(14) 0.0309(7) Uani 1 1 d . . . . .
H35 H 0.1461 0.0890 0.3155 0.037 Uiso 1 1 calc R U . . .
C36 C 0.20199(10) 0.1612(3) 0.34156(13) 0.0281(7) Uani 1 1 d . . . . .
C37 C 0.22231(12) 0.0478(4) 0.33621(15) 0.0411(9) Uani 1 1 d . . . . .
H37 H 0.2083 -0.0306 0.3245 0.049 Uiso 1 1 calc R U . . .
C38 C 0.26138(13) 0.0500(5) 0.34763(18) 0.0518(11) Uani 1 1 d . . . . .
H38 H 0.2744 -0.0267 0.3435 0.062 Uiso 1 1 calc R U . . .
C39 C 0.28255(13) 0.1634(5) 0.3653(2) 0.0552(12) Uani 1 1 d . . . . .
H39 H 0.3099 0.1639 0.3729 0.066 Uiso 1 1 calc R U . . .
C40 C 0.26434(11) 0.2737(4) 0.37174(18) 0.0451(10) Uani 1 1 d . . . . .
H40 H 0.2792 0.3502 0.3841 0.054 Uiso 1 1 calc R U . . .
C41 C 0.22369(10) 0.2759(3) 0.36033(13) 0.0295(7) Uani 1 1 d . . . . .
C42 C 0.20422(10) 0.3887(3) 0.36725(13) 0.0282(7) Uani 1 1 d . . . . .
H42 H 0.2188 0.4647 0.3814 0.034 Uiso 1 1 calc R U . . .
O7 O 0.09031(6) 0.6015(2) 0.42606(8) 0.0203(4) Uani 1 1 d . . . . .
O8 O 0.14196(6) 0.7344(2) 0.45762(8) 0.0239(5) Uani 1 1 d . . . . .
C43 C 0.11806(8) 0.6526(3) 0.46280(11) 0.0177(6) Uani 1 1 d . . . . .
C44 C 0.12333(8) 0.6118(3) 0.51744(11) 0.0189(6) Uani 1 1 d . . . . .
C45 C 0.10792(9) 0.4926(3) 0.52679(12) 0.0226(6) Uani 1 1 d . . . . .
H45 H 0.0940 0.4380 0.4983 0.027 Uiso 1 1 calc R U . . .
C46 C 0.11288(9) 0.4556(3) 0.57637(13) 0.0250(7) Uani 1 1 d . . . . .
H46 H 0.1029 0.3743 0.5821 0.030 Uiso 1 1 calc R U . . .
C47 C 0.13274(9) 0.5361(3) 0.61962(12) 0.0265(7) Uani 1 1 d . . . . .
C48 C 0.13748(11) 0.5024(4) 0.67172(14) 0.0381(9) Uani 1 1 d . . . . .
H48 H 0.1279 0.4217 0.6788 0.046 Uiso 1 1 calc R U . . .
C49 C 0.15582(13) 0.5854(5) 0.71178(14) 0.0499(12) Uani 1 1 d . . . . .
H49 H 0.1582 0.5628 0.7464 0.060 Uiso 1 1 calc R U . . .
C50 C 0.17122(14) 0.7040(5) 0.70255(15) 0.0520(12) Uani 1 1 d . . . . .
H50 H 0.1843 0.7601 0.7309 0.062 Uiso 1 1 calc R U . . .
C51 C 0.16754(12) 0.7390(4) 0.65304(14) 0.0392(9) Uani 1 1 d . . . . .
H51 H 0.1780 0.8193 0.6471 0.047 Uiso 1 1 calc R U . . .
C52 C 0.14825(9) 0.6561(3) 0.61039(12) 0.0252(7) Uani 1 1 d . . . . .
C53 C 0.14347(9) 0.6906(3) 0.55852(12) 0.0225(6) Uani 1 1 d . . . . .
H53 H 0.1544 0.7695 0.5520 0.027 Uiso 1 1 calc R U . . .
N1 N 0.02050(8) 0.5654(3) 0.32029(10) 0.0253(6) Uani 1 1 d . . . . .
C101 C -0.00794(10) 0.5109(3) 0.30489(13) 0.0290(7) Uani 1 1 d . . . . .
C102 C -0.04458(11) 0.4406(4) 0.28484(16) 0.0477(11) Uani 1 1 d . . . . .
H10A H -0.0396 0.3503 0.2778 0.072 Uiso 1 1 calc R U . . .
H10B H -0.0615 0.4815 0.2524 0.072 Uiso 1 1 calc R U . . .
H10C H -0.0573 0.4426 0.3107 0.072 Uiso 1 1 calc R U . . .
N2 N 0.0000 0.1918(14) 0.2500 0.106(4) Uani 0.594(8) 2 d S TU P A 1
N21 N 0.0410(9) 0.128(3) 0.2540(9) 0.089(6) Uani 0.203(4) 1 d . U P A 2
C103 C 0.0000 0.0820(13) 0.2500 0.058(3) Uani 0.560(10) 2 d S TU P A 1
C203 C 0.0261(9) 0.039(2) 0.2528(8) 0.063(4) Uani 0.220(5) 1 d . U P A 2
C104 C 0.0000 -0.0591(6) 0.2500 0.0521(15) Uani 1 2 d S TU P . .
N3 N 0.20371(8) 0.8602(3) 0.42639(12) 0.0314(7) Uani 1 1 d . . . . .
C105 C 0.23469(10) 0.8889(4) 0.44994(15) 0.0338(8) Uani 1 1 d . . . . .
C106 C 0.27443(11) 0.9251(5) 0.48020(19) 0.0577(13) Uani 1 1 d . . . . .
H10D H 0.2924 0.8649 0.4726 0.087 Uiso 1 1 calc R U . . .
H10E H 0.2784 0.9214 0.5175 0.087 Uiso 1 1 calc R U . . .
H10F H 0.2794 1.0136 0.4709 0.087 Uiso 1 1 calc R U . . .
N4 N 0.26545(18) 0.4890(7) 0.2825(3) 0.1031(19) Uani 1 1 d . . . . .
C107 C 0.2455(2) 0.5770(8) 0.2846(3) 0.095(2) Uani 1 1 d . . . . .
C108 C 0.2236(2) 0.6852(6) 0.2931(4) 0.107(2) Uani 1 1 d . U . . .
H10G H 0.2340 0.7098 0.3301 0.161 Uiso 1 1 calc R U . . .
H10H H 0.1962 0.6603 0.2834 0.161 Uiso 1 1 calc R U . . .
H10I H 0.2257 0.7590 0.2717 0.161 Uiso 1 1 calc R U . . .
N5 N 0.2127(3) -0.0736(9) 0.5625(4) 0.091(3) Uani 0.594(8) 1 d D U P A 1
N51 N 0.2500 0.2500 0.5000 0.137(5) Uani 0.813(17) 2 d DS U P A 2
C109 C 0.1771(2) 0.1113(8) 0.4915(3) 0.115(2) Uani 1 1 d D U . . .
C110 C 0.1939(3) 0.0040(10) 0.5312(4) 0.069(3) Uani 0.560(10) 1 d D U P A 1
C120 C 0.2134(4) 0.1988(18) 0.4883(7) 0.108(4) Uani 0.440(10) 1 d D 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'
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'
Cu Cu 0.3201 1.2651 '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 O2 89.29(10) . .
O4 Cu1 O6 89.02(10) . .
O2 Cu1 O6 166.90(9) . .
O4 Cu1 O8 168.81(9) . .
O2 Cu1 O8 89.01(9) . .
O6 Cu1 O8 90.14(10) . .
O4 Cu1 N3 99.16(10) . .
O2 Cu1 N3 100.01(10) . .
O6 Cu1 N3 93.08(10) . .
O8 Cu1 N3 92.03(10) . .
O4 Cu1 Cu2 85.69(7) . .
O2 Cu1 Cu2 83.71(6) . .
O6 Cu1 Cu2 83.22(7) . .
O8 Cu1 Cu2 83.13(6) . .
N3 Cu1 Cu2 173.88(8) . .
O1 Cu2 O5 168.84(9) . .
O1 Cu2 O7 90.06(9) . .
O5 Cu2 O7 88.97(9) . .
O1 Cu2 O3 90.11(9) . .
O5 Cu2 O3 88.33(9) . .
O7 Cu2 O3 166.87(9) . .
O1 Cu2 N1 95.47(10) . .
O5 Cu2 N1 95.67(10) . .
O7 Cu2 N1 97.46(9) . .
O3 Cu2 N1 95.60(10) . .
O1 Cu2 Cu1 84.13(6) . .
O5 Cu2 Cu1 84.72(6) . .
O7 Cu2 Cu1 84.56(6) . .
O3 Cu2 Cu1 82.40(7) . .
N1 Cu2 Cu1 177.95(7) . .
C10 O1 Cu2 121.58(19) . .
C10 O2 Cu1 122.4(2) . .
O1 C10 O2 125.8(3) . .
O1 C10 C11 117.7(3) . .
O2 C10 C11 116.5(3) . .
C12 C11 C20 119.7(3) . .
C12 C11 C10 121.2(3) . .
C20 C11 C10 119.1(3) . .
C11 C12 C13 120.7(3) . .
C12 C13 C18 119.6(3) . .
C12 C13 C14 121.9(3) . .
C18 C13 C14 118.5(3) . .
C15 C14 C13 120.5(3) . .
C14 C15 C16 120.6(3) . .
C17 C16 C15 120.7(3) . .
C16 C17 C18 120.0(3) . .
C19 C18 C17 121.9(3) . .
C19 C18 C13 118.4(3) . .
C17 C18 C13 119.7(3) . .
C20 C19 C18 120.8(3) . .
C19 C20 C11 120.6(3) . .
C21 O3 Cu2 123.0(2) . .
C21 O4 Cu1 120.6(2) . .
O4 C21 O3 126.3(3) . .
O4 C21 C22 116.4(3) . .
O3 C21 C22 117.3(3) . .
C23 C22 C31 120.4(3) . .
C23 C22 C21 120.8(3) . .
C31 C22 C21 118.8(3) . .
C22 C23 C24 120.3(3) . .
C29 C24 C25 120.4(3) . .
C29 C24 C23 118.3(3) . .
C25 C24 C23 121.4(3) . .
C26 C25 C24 120.0(4) . .
C25 C26 C27 119.8(4) . .
C28 C27 C26 122.2(4) . .
C27 C28 C29 119.9(4) . .
C30 C29 C24 120.6(3) . .
C30 C29 C28 121.6(3) . .
C24 C29 C28 117.8(3) . .
C31 C30 C29 120.1(3) . .
C30 C31 C22 120.2(3) . .
C32 O5 Cu2 121.3(2) . .
C32 O6 Cu1 123.2(2) . .
O6 C32 O5 125.4(3) . .
O6 C32 C33 117.4(3) . .
O5 C32 C33 117.2(3) . .
C42 C33 C34 119.7(3) . .
C42 C33 C32 119.7(3) . .
C34 C33 C32 120.6(3) . .
C35 C34 C33 120.4(3) . .
C34 C35 C36 121.1(3) . .
C35 C36 C41 118.6(3) . .
C35 C36 C37 123.1(4) . .
C41 C36 C37 118.3(3) . .
C38 C37 C36 120.9(4) . .
C37 C38 C39 120.6(4) . .
C40 C39 C38 120.4(4) . .
C39 C40 C41 121.0(4) . .
C42 C41 C40 122.0(4) . .
C42 C41 C36 119.2(3) . .
C40 C41 C36 118.8(3) . .
C33 C42 C41 120.8(3) . .
C43 O7 Cu2 120.83(19) . .
C43 O8 Cu1 122.88(19) . .
O8 C43 O7 125.8(3) . .
O8 C43 C44 116.9(3) . .
O7 C43 C44 117.4(3) . .
C53 C44 C45 119.9(3) . .
C53 C44 C43 119.6(3) . .
C45 C44 C43 120.4(3) . .
C46 C45 C44 120.3(3) . .
C45 C46 C47 121.2(3) . .
C48 C47 C46 122.8(3) . .
C48 C47 C52 118.6(3) . .
C46 C47 C52 118.7(3) . .
C49 C48 C47 120.3(4) . .
C48 C49 C50 121.0(4) . .
C51 C50 C49 120.3(4) . .
C50 C51 C52 120.4(4) . .
C53 C52 C51 121.7(3) . .
C53 C52 C47 118.9(3) . .
C51 C52 C47 119.4(3) . .
C44 C53 C52 121.0(3) . .
C101 N1 Cu2 176.2(3) . .
N1 C101 C102 179.8(4) . .
N2 C103 C104 180.0 . .
N21 C203 C104 168(3) . .
N21 C203 C203 120(3) . 2
C104 C203 C203 47.3(12) . 2
C203 C104 C203 85(2) . 2
C105 N3 Cu1 170.6(3) . .
N3 C105 C106 179.8(6) . .
N4 C107 C108 173.8(9) . .
C120 N51 C120 180.0(14) . 7_556
N5 C110 C109 169.6(10) . .
N51 C120 C109 161.5(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.957(2) .
Cu1 O2 1.957(2) .
Cu1 O6 1.965(2) .
Cu1 O8 1.966(2) .
Cu1 N3 2.185(3) .
Cu1 Cu2 2.6343(5) .
Cu2 O1 1.966(2) .
Cu2 O5 1.968(2) .
Cu2 O7 1.975(2) .
Cu2 O3 1.977(2) .
Cu2 N1 2.193(3) .
O1 C10 1.263(4) .
O2 C10 1.264(4) .
C10 C11 1.497(4) .
C11 C12 1.370(4) .
C11 C20 1.414(4) .
C12 C13 1.412(5) .
C13 C18 1.420(4) .
C13 C14 1.425(5) .
C14 C15 1.368(5) .
C15 C16 1.408(6) .
C16 C17 1.368(5) .
C17 C18 1.419(4) .
C18 C19 1.415(4) .
C19 C20 1.368(4) .
O3 C21 1.267(4) .
O4 C21 1.255(4) .
C21 C22 1.508(4) .
C22 C23 1.351(5) .
C22 C31 1.434(5) .
C23 C24 1.432(5) .
C24 C29 1.413(5) .
C24 C25 1.415(5) .
C25 C26 1.375(5) .
C26 C27 1.402(6) .
C27 C28 1.347(6) .
C28 C29 1.449(5) .
C29 C30 1.396(5) .
C30 C31 1.363(5) .
O5 C32 1.270(4) .
O6 C32 1.261(4) .
C32 C33 1.495(4) .
C33 C42 1.374(4) .
C33 C34 1.415(5) .
C34 C35 1.359(5) .
C35 C36 1.417(5) .
C36 C41 1.415(5) .
C36 C37 1.422(5) .
C37 C38 1.356(6) .
C38 C39 1.391(7) .
C39 C40 1.361(6) .
C40 C41 1.413(5) .
C41 C42 1.412(5) .
O7 C43 1.265(3) .
O8 C43 1.261(4) .
C43 C44 1.500(4) .
C44 C53 1.371(4) .
C44 C45 1.414(4) .
C45 C46 1.360(4) .
C46 C47 1.418(5) .
C47 C48 1.419(4) .
C47 C52 1.421(5) .
C48 C49 1.366(6) .
C49 C50 1.406(7) .
C50 C51 1.364(6) .
C51 C52 1.417(5) .
C52 C53 1.415(4) .
N1 C101 1.128(4) .
C101 C102 1.453(5) .
N2 C103 1.131(18) .
N21 C203 1.07(3) .
C103 C104 1.453(15) .
C203 C104 1.37(3) .
C203 C203 1.87(6) 2
C104 C203 1.37(3) 2
N3 C105 1.130(4) .
C105 C106 1.448(5) .
N4 C107 1.180(9) .
C107 C108 1.442(9) .
N5 C110 1.196(11) .
N51 C120 1.372(13) .
N51 C120 1.372(13) 7_556
C109 C110 1.519(11) .
C109 C120 1.639(13) .
