#------------------------------------------------------------------------------
#$Date: 2026-06-23 00:53:17 +0200 (Tue 23 de Jun de 2026) $
#$Revision: 306612 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721150.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_7721150
loop_
_publ_author_name
'Saha, Koushik'
'Jana, Sudeep Ranjan'
'Das, Pubali'
'Dutta, Basudeb'
'Banerjee, Mrinmayee'
'Naskar, Sudip'
'Jana, Narayan Ch'
'Hossain, Sekh Sagir'
'Bera, Bijoy'
'Sinha, Chittaranjan'
_publ_section_title
;
 Synthesis and characterization of honeycomb-like carboxylate-bridged
 dimeric Cu(II) and Zn(II)-based coordination polymers with a pyridyl
 Schiff base linker: dye sorption and Schottky device applications.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d6dt01113f
_journal_year                    2026
_chemical_formula_moiety         'C56 H70 Cu2 N4 O8'
_chemical_formula_sum            'C56 H70 Cu2 N4 O8'
_chemical_formula_weight         1054.24
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2026-04-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-05-11 deposited with the CCDC.	2026-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                107.711(2)
_cell_angle_beta                 103.403(2)
_cell_angle_gamma                92.735(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2899(3)
_cell_length_b                   13.9456(3)
_cell_length_c                   17.7531(4)
_cell_measurement_reflns_used    19498
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      25.3630
_cell_measurement_theta_min      1.8560
_cell_volume                     2568.96(11)
_computing_cell_refinement       'CrysAlisPro 1.171.44.144a (Rigaku OD, 2026)'
_computing_data_collection
'CrysAlisPro system (CCD 42.89a 64-bit (release 24-03-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.44.144a (Rigaku OD, 2026)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00   9.00   0.50    1.56    --    3.35  -8.00 104.00  148
  2  ω    -20.00  65.00   0.50    1.56    --   -4.29   8.00 -80.00  170
  3  ω    -46.00   8.00   0.50    1.56    --   -4.29  -8.00 104.00  108
  4  ω     -7.00  66.00   0.50    1.56    --    3.35  57.00 -30.00  146
  5  ω    -42.00  18.00   0.50    1.56    --   -4.29 -77.00 -60.00  120
  6  ω    -70.00 -27.00   0.50    1.56    --   -4.29 -38.00 120.00   86
  7  ω    -15.00  19.00   0.50    1.56    --   -4.29 -99.00 -30.00   68
  8  ω     -5.00  29.00   0.50    1.56    --   -4.29  38.00  60.00   68
  9  ω    -68.00 -40.00   0.50    1.56    --   -4.29 -38.00  60.00   56
 10  ω    -41.00  16.00   0.50    1.56    --   -4.29 -77.00  60.00  114
 11  ω    -41.00   1.00   0.50    1.56    --   -4.29 -77.00-180.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42013
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.545
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.144a (Rigaku Oxford Diffraction, 2026)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0464
_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)+(0.0567P)²+2.6028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7477
_reflns_number_total             9395
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt01113f2.cif
_cod_data_source_block           cp-1
_cod_original_cell_volume        2568.95(11)
_cod_database_code               7721150
_shelx_shelxl_version_number     2016/6
_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_max   0.901
_shelx_estimated_absorpt_t_min   0.871
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C18(H18), C22(H22), C52(H52), C54(H54), C41(H41), C56(H56),
 C43(H43), C45(H45), C33(H33), C29(H29), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C15(H15A,H15B), C19(H19A,H19B), C23(H23A,
 H23B), C49(H49A,H49B), C51(H51A,H51B), C50(H50A,H50B), C21(H21A,H21B),
 C38(H38A,H38B), C57(H57A,H57B), C53(H53A,H53B), C40(H40A,H40B), C42(H42A,H42B),
  C39(H39A,H39B), C55(H55A,H55B), C46(H46A,H46B), C32(H32A,H32B), C34(H34A,
 H34B), C26(H26A,H26B), C44(H44A,H44B), C30(H30A,H30B), C27(H27A,H27B),
 C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C7(H7), C12(H12), C3(H3), C2(H2), C1(H1), C11(H11), C9(H9),
 C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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 0.46305(3) 0.08609(3) 0.53391(2) 0.01614(11) Uani 1 1 d . . . . .
Cu2 Cu 0.45831(3) 0.52271(3) 0.06433(2) 0.01651(11) Uani 1 1 d . . . . .
O1 O 0.62677(19) 0.14539(16) 0.53646(13) 0.0258(5) Uani 1 1 d . . . . .
O3 O 0.4073(2) 0.08424(17) 0.41915(12) 0.0258(5) Uani 1 1 d . . . . .
O4 O 0.4696(2) -0.06373(17) 0.36042(13) 0.0259(5) Uani 1 1 d . . . . .
O2 O 0.68851(19) -0.00162(16) 0.47560(13) 0.0253(5) Uani 1 1 d . . . . .
O6 O 0.6590(2) 0.41248(19) -0.00066(13) 0.0301(5) Uani 1 1 d . . . . .
O5 O 0.5905(2) 0.45431(18) 0.11159(12) 0.0289(5) Uani 1 1 d . . . . .
O7 O 0.5783(2) 0.64546(17) 0.10443(13) 0.0288(5) Uani 1 1 d . . . . .
O8 O 0.6462(2) 0.60732(18) -0.00810(13) 0.0321(6) Uani 1 1 d . . . . .
N4 N 0.3731(2) 0.56445(19) 0.16400(14) 0.0176(5) Uani 1 1 d . . . . .
N2 N 0.3435(2) 0.4255(2) 0.44343(15) 0.0238(6) Uani 1 1 d . . . . .
N3 N 0.3247(2) 0.5005(2) 0.40523(15) 0.0224(6) Uani 1 1 d . . . . .
N1 N 0.4082(2) 0.23383(18) 0.58469(14) 0.0163(5) Uani 1 1 d . . . . .
C6 C 0.3360(3) 0.4573(2) 0.51725(17) 0.0199(6) Uani 1 1 d . . . . .
H6 H 0.317813 0.524379 0.539264 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3923(2) 0.2963(2) 0.54061(17) 0.0161(6) Uani 1 1 d . . . . .
H5 H 0.406944 0.274926 0.487770 0.019 Uiso 1 1 calc R U . . .
C4 C 0.3551(3) 0.3920(2) 0.56862(17) 0.0171(6) Uani 1 1 d . . . . .
C14 C 0.8177(3) 0.1533(2) 0.50238(17) 0.0169(6) Uani 1 1 d . . . . .
C7 C 0.3498(3) 0.4725(2) 0.33589(18) 0.0212(6) Uani 1 1 d . . . . .
H7 H 0.374539 0.407196 0.316602 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3414(3) 0.5387(2) 0.28562(17) 0.0171(6) Uani 1 1 d . . . . .
C35 C 0.6657(3) 0.4167(2) 0.07160(17) 0.0183(6) Uani 1 1 d . . . . .
C47 C 0.6502(3) 0.6616(2) 0.06325(17) 0.0191(6) Uani 1 1 d . . . . .
C24 C 0.4267(3) 0.0176(2) 0.35825(18) 0.0195(6) Uani 1 1 d . . . . .
C13 C 0.7018(3) 0.0938(2) 0.50449(17) 0.0179(6) Uani 1 1 d . . . . .
C37 C 0.7756(3) 0.3777(2) 0.11565(17) 0.0190(6) Uani 1 1 d . . . . .
C16 C 0.8910(3) 0.0851(2) 0.44976(19) 0.0217(6) Uani 1 1 d . . . . .
H16A H 0.839878 0.055487 0.392748 0.026 Uiso 1 1 calc R U . . .
H16B H 0.913074 0.028731 0.471125 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3721(3) 0.5060(2) 0.21079(17) 0.0184(6) Uani 1 1 d . . . . .
H12 H 0.393079 0.439175 0.192552 0.022 Uiso 1 1 calc R U . . .
C25 C 0.4002(3) 0.0399(2) 0.27722(17) 0.0201(6) Uani 1 1 d . . . . .
C3 C 0.3376(3) 0.4236(2) 0.64725(17) 0.0188(6) Uani 1 1 d . . . . .
H3 H 0.313927 0.488787 0.668792 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3551(3) 0.3593(2) 0.69358(17) 0.0191(6) Uani 1 1 d . . . . .
H2 H 0.343450 0.379281 0.747247 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7838(3) 0.2408(2) 0.46842(18) 0.0198(6) Uani 1 1 d . . . . .
H17A H 0.731190 0.212699 0.411728 0.024 Uiso 1 1 calc R U . . .
H17B H 0.736986 0.285477 0.502278 0.024 Uiso 1 1 calc R U . . .
C1 C 0.3897(3) 0.2651(2) 0.66014(17) 0.0176(6) Uani 1 1 d . . . . .
H1 H 0.401037 0.220665 0.691781 0.021 Uiso 1 1 calc R U . . .
C11 C 0.3407(3) 0.6577(2) 0.18873(18) 0.0200(6) Uani 1 1 d . . . . .
H11 H 0.339463 0.699016 0.154789 0.024 Uiso 1 1 calc R U . . .
C20 C 1.0151(3) 0.2613(2) 0.59155(18) 0.0243(7) Uani 1 1 d . . . . .
H20 H 1.066898 0.290788 0.649118 0.029 Uiso 1 1 calc R U . . .
C18 C 0.9003(3) 0.3024(2) 0.46922(19) 0.0254(7) Uani 1 1 d . . . . .
H18 H 0.877540 0.358530 0.446697 0.031 Uiso 1 1 calc R U . . .
C48 C 0.7482(3) 0.7534(2) 0.10281(17) 0.0194(6) Uani 1 1 d . . . . .
C15 C 0.9000(3) 0.1974(2) 0.59041(17) 0.0214(6) Uani 1 1 d . . . . .
H15A H 0.853913 0.240069 0.626140 0.026 Uiso 1 1 calc R U . . .
H15B H 0.924112 0.141381 0.611784 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3113(3) 0.6368(2) 0.31157(18) 0.0209(6) Uani 1 1 d . . . . .
H9 H 0.292502 0.662507 0.362915 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3090(3) 0.6963(2) 0.26215(18) 0.0224(7) Uani 1 1 d . . . . .
H10 H 0.286074 0.762765 0.278040 0.027 Uiso 1 1 calc R U . . .
C19 C 0.9790(3) 0.3472(2) 0.5576(2) 0.0273(7) Uani 1 1 d . . . . .
H19A H 1.053754 0.388713 0.559266 0.033 Uiso 1 1 calc R U . . .
H19B H 0.932203 0.391601 0.591680 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0086(3) 0.1471(2) 0.45102(19) 0.0253(7) Uani 1 1 d . . . . .
H22 H 1.055965 0.102091 0.416719 0.030 Uiso 1 1 calc R U . . .
C23 C 0.9732(3) 0.2332(3) 0.4171(2) 0.0285(7) Uani 1 1 d . . . . .
H23A H 0.922836 0.204435 0.359785 0.034 Uiso 1 1 calc R U . . .
H23B H 1.048235 0.273149 0.417347 0.034 Uiso 1 1 calc R U . . .
C52 C 0.7961(3) 0.9356(3) 0.1130(2) 0.0286(7) Uani 1 1 d . . . . .
H52 H 0.764213 0.992650 0.094617 0.034 Uiso 1 1 calc R U . . .
C49 C 0.7763(3) 0.7866(3) 0.19626(18) 0.0258(7) Uani 1 1 d . . . . .
H49A H 0.806356 0.730353 0.215443 0.031 Uiso 1 1 calc R U . . .
H49B H 0.700314 0.802683 0.213552 0.031 Uiso 1 1 calc R U . . .
C51 C 0.6994(3) 0.8416(2) 0.07474(19) 0.0239(7) Uani 1 1 d . . . . .
H51A H 0.680108 0.821575 0.014308 0.029 Uiso 1 1 calc R U . . .
H51B H 0.622957 0.857382 0.091587 0.029 Uiso 1 1 calc R U . . .
C50 C 0.8664(3) 0.7299(2) 0.0758(2) 0.0250(7) Uani 1 1 d . . . . .
H50A H 0.898299 0.672686 0.092773 0.030 Uiso 1 1 calc R U . . .
H50B H 0.848584 0.709757 0.015379 0.030 Uiso 1 1 calc R U . . .
C54 C 0.8740(3) 0.8804(3) 0.23516(19) 0.0305(8) Uani 1 1 d . . . . .
H54 H 0.891962 0.900889 0.296165 0.037 Uiso 1 1 calc R U . . .
C21 C 1.0882(3) 0.1935(2) 0.5392(2) 0.0255(7) Uani 1 1 d . . . . .
H21A H 1.113591 0.138834 0.561848 0.031 Uiso 1 1 calc R U . . .
H21B H 1.163056 0.234058 0.539866 0.031 Uiso 1 1 calc R U . . .
C38 C 0.7366(3) 0.3199(3) 0.1686(2) 0.0336(8) Uani 1 1 d . . . . .
H38A H 0.676794 0.259806 0.133447 0.040 Uiso 1 1 calc R U . . .
H38B H 0.696334 0.364255 0.207631 0.040 Uiso 1 1 calc R U . . .
C41 C 0.9810(3) 0.4373(3) 0.2212(2) 0.0334(8) Uani 1 1 d . . . . .
H41 H 1.040335 0.498040 0.258229 0.040 Uiso 1 1 calc R U . . .
C56 C 0.9634(3) 0.8242(3) 0.1148(2) 0.0311(8) Uani 1 1 d . . . . .
H56 H 1.040304 0.808313 0.097439 0.037 Uiso 1 1 calc R U . . .
C57 C 0.9139(3) 0.9107(3) 0.0861(2) 0.0318(8) Uani 1 1 d . . . . .
H57A H 0.896244 0.890541 0.025745 0.038 Uiso 1 1 calc R U . . .
H57B H 0.976236 0.971455 0.109910 0.038 Uiso 1 1 calc R U . . .
C53 C 0.8251(3) 0.9667(3) 0.2065(2) 0.0321(8) Uani 1 1 d . . . . .
H53A H 0.887025 1.027795 0.231236 0.039 Uiso 1 1 calc R U . . .
H53B H 0.749768 0.983734 0.224465 0.039 Uiso 1 1 calc R U . . .
C43 C 0.9531(3) 0.2754(3) 0.1040(2) 0.0387(9) Uani 1 1 d . . . . .
H43 H 0.994247 0.230434 0.064993 0.046 Uiso 1 1 calc R U . . .
C40 C 0.8676(3) 0.4712(3) 0.1725(2) 0.0285(7) Uani 1 1 d . . . . .
H40A H 0.827293 0.516259 0.211075 0.034 Uiso 1 1 calc R U . . .
H40B H 0.894030 0.509771 0.139505 0.034 Uiso 1 1 calc R U . . .
C45 C 0.8494(3) 0.2860(3) 0.2159(2) 0.0412(9) Uani 1 1 d . . . . .
H45 H 0.822934 0.247677 0.249724 0.049 Uiso 1 1 calc R U . . .
C42 C 1.0415(3) 0.3694(3) 0.1596(2) 0.0378(9) Uani 1 1 d . . . . .
H42A H 1.066550 0.407834 0.126038 0.045 Uiso 1 1 calc R U . . .
H42B H 1.116040 0.348700 0.189261 0.045 Uiso 1 1 calc R U . . .
C33 C 0.3869(4) -0.0270(3) 0.1238(2) 0.0431(9) Uani 1 1 d . . . . .
H33 H 0.393560 -0.087218 0.077502 0.052 Uiso 1 1 calc R U . . .
C39 C 0.8401(3) 0.3099(3) 0.0563(2) 0.0338(8) Uani 1 1 d . . . . .
H39A H 0.866317 0.347842 0.022817 0.041 Uiso 1 1 calc R U . . .
H39B H 0.782195 0.249693 0.018990 0.041 Uiso 1 1 calc R U . . .
C55 C 0.9908(3) 0.8538(3) 0.2083(2) 0.0361(8) Uani 1 1 d . . . . .
H55A H 1.020996 0.796688 0.226041 0.043 Uiso 1 1 calc R U . . .
H55B H 1.055421 0.912937 0.234060 0.043 Uiso 1 1 calc R U . . .
C29 C 0.2470(4) 0.0934(4) 0.1731(3) 0.0502(11) Uani 1 1 d . . . . .
H29 H 0.162323 0.112410 0.159148 0.060 Uiso 1 1 calc R U . . .
C46 C 0.9378(3) 0.3782(3) 0.2713(2) 0.0403(9) Uani 1 1 d . . . . .
H46A H 1.009412 0.356764 0.303371 0.048 Uiso 1 1 calc R U . . .
H46B H 0.897114 0.422236 0.310086 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4810(4) 0.0582(4) 0.1360(3) 0.0519(11) Uani 1 1 d . . . . .
H32A H 0.471313 0.073521 0.084151 0.062 Uiso 1 1 calc R U . . .
H32B H 0.563751 0.037633 0.150456 0.062 Uiso 1 1 calc R U . . .
C34 C 0.2610(4) 0.0011(4) 0.1082(2) 0.0507(11) Uani 1 1 d . . . . .
H34A H 0.202413 -0.056146 0.104735 0.061 Uiso 1 1 calc R U . . .
H34B H 0.240126 0.013255 0.054818 0.061 Uiso 1 1 calc R U . . .
C26 C 0.2734(4) 0.0706(4) 0.2573(2) 0.0478(11) Uani 1 1 d . . . . .
H26A H 0.266740 0.131947 0.301610 0.057 Uiso 1 1 calc R U . . .
H26B H 0.211594 0.015408 0.253557 0.057 Uiso 1 1 calc R U . . .
C44 C 0.9104(4) 0.2178(3) 0.1560(3) 0.0481(11) Uani 1 1 d . . . . .
H44A H 0.851698 0.157472 0.119942 0.058 Uiso 1 1 calc R U . . .
H44B H 0.981795 0.194278 0.186451 0.058 Uiso 1 1 calc R U . . .
C30 C 0.3393(5) 0.1798(3) 0.1882(3) 0.0639(14) Uani 1 1 d . . . . .
H30A H 0.332560 0.235723 0.236496 0.077 Uiso 1 1 calc R U . . .
H30B H 0.321885 0.204378 0.140441 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4703(5) 0.1526(4) 0.2029(2) 0.0619(15) Uani 1 1 d . . . . .
H31 H 0.530434 0.210729 0.208084 0.074 Uiso 1 1 calc R U . . .
C27 C 0.4967(4) 0.1237(4) 0.2840(2) 0.0522(12) Uani 1 1 d . . . . .
H27A H 0.578890 0.100953 0.294045 0.063 Uiso 1 1 calc R U . . .
H27B H 0.496383 0.184273 0.330899 0.063 Uiso 1 1 calc R U . . .
C28 C 0.4084(4) -0.0549(3) 0.2050(2) 0.0479(10) Uani 1 1 d . . . . .
H28A H 0.345548 -0.111022 0.198184 0.058 Uiso 1 1 calc R U . . .
H28B H 0.490206 -0.077778 0.217261 0.058 Uiso 1 1 calc R 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'
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
_geom_angle_publ_flag
O1 Cu1 Cu1 84.16(6) . 2_656 ?
O1 Cu1 O3 87.89(9) . . ?
O1 Cu1 O4 90.72(10) . 2_656 ?
O1 Cu1 O2 168.99(9) . 2_656 ?
O1 Cu1 N1 92.58(9) . . ?
O3 Cu1 Cu1 82.88(6) . 2_656 ?
O3 Cu1 N1 94.23(9) . . ?
O4 Cu1 Cu1 86.34(6) 2_656 2_656 ?
O4 Cu1 O3 169.21(9) 2_656 . ?
O4 Cu1 N1 96.52(9) 2_656 . ?
O2 Cu1 Cu1 84.93(6) 2_656 2_656 ?
O2 Cu1 O3 92.21(9) 2_656 . ?
O2 Cu1 O4 87.12(9) 2_656 2_656 ?
O2 Cu1 N1 98.39(9) 2_656 . ?
N1 Cu1 Cu1 175.70(6) . 2_656 ?
O6 Cu2 Cu2 82.82(6) 2_665 2_665 ?
O6 Cu2 N4 91.57(9) 2_665 . ?
O5 Cu2 Cu2 86.77(6) . 2_665 ?
O5 Cu2 O6 169.50(8) . 2_665 ?
O5 Cu2 N4 98.87(9) . . ?
O7 Cu2 Cu2 85.28(6) . 2_665 ?
O7 Cu2 O6 90.53(10) . 2_665 ?
O7 Cu2 O5 87.24(10) . . ?
O7 Cu2 N4 96.13(9) . . ?
O8 Cu2 Cu2 84.28(6) 2_665 2_665 ?
O8 Cu2 O6 89.63(11) 2_665 2_665 ?
O8 Cu2 O5 90.69(11) 2_665 . ?
O8 Cu2 O7 169.46(8) 2_665 . ?
O8 Cu2 N4 94.40(9) 2_665 . ?
N4 Cu2 Cu2 174.24(7) . 2_665 ?
C13 O1 Cu1 123.19(19) . . ?
C24 O3 Cu1 124.6(2) . . ?
C24 O4 Cu1 120.75(19) . 2_656 ?
C13 O2 Cu1 122.43(19) . 2_656 ?
C35 O6 Cu2 124.97(19) . 2_665 ?
C35 O5 Cu2 120.29(19) . . ?
C47 O7 Cu2 121.81(19) . . ?
C47 O8 Cu2 123.68(19) . 2_665 ?
C12 N4 Cu2 120.52(19) . . ?
C12 N4 C11 118.6(2) . . ?
C11 N4 Cu2 119.73(19) . . ?
C6 N2 N3 112.0(3) . . ?
C7 N3 N2 111.0(3) . . ?
C5 N1 Cu1 119.55(18) . . ?
C5 N1 C1 118.4(2) . . ?
C1 N1 Cu1 122.02(19) . . ?
N2 C6 H6 119.6 . . ?
N2 C6 C4 120.9(3) . . ?
C4 C6 H6 119.6 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C4 122.9(3) . . ?
C4 C5 H5 118.6 . . ?
C5 C4 C6 121.0(3) . . ?
C3 C4 C6 121.0(3) . . ?
C3 C4 C5 118.0(3) . . ?
C13 C14 C16 111.7(2) . . ?
C13 C14 C17 110.3(2) . . ?
C13 C14 C15 108.2(2) . . ?
C16 C14 C17 109.1(2) . . ?
C16 C14 C15 108.0(2) . . ?
C15 C14 C17 109.4(2) . . ?
N3 C7 H7 119.3 . . ?
N3 C7 C8 121.3(3) . . ?
C8 C7 H7 119.3 . . ?
C12 C8 C7 119.5(3) . . ?
C9 C8 C7 122.4(3) . . ?
C9 C8 C12 117.9(3) . . ?
O6 C35 O5 124.8(3) . . ?
O6 C35 C37 117.4(2) . . ?
O5 C35 C37 117.7(2) . . ?
O7 C47 C48 118.0(3) . . ?
O8 C47 O7 124.6(3) . . ?
O8 C47 C48 117.5(2) . . ?
O3 C24 C25 117.0(3) . . ?
O4 C24 O3 124.7(3) . . ?
O4 C24 C25 118.2(3) . . ?
O1 C13 C14 116.4(3) . . ?
O2 C13 O1 124.9(3) . . ?
O2 C13 C14 118.7(2) . . ?
C35 C37 C38 110.5(2) . . ?
C35 C37 C40 107.2(2) . . ?
C35 C37 C39 112.4(2) . . ?
C38 C37 C40 108.2(3) . . ?
C39 C37 C38 109.8(3) . . ?
C39 C37 C40 108.4(3) . . ?
C14 C16 H16A 109.6 . . ?
C14 C16 H16B 109.6 . . ?
C14 C16 C22 110.2(2) . . ?
H16A C16 H16B 108.1 . . ?
C22 C16 H16A 109.6 . . ?
C22 C16 H16B 109.6 . . ?
N4 C12 C8 122.8(3) . . ?
N4 C12 H12 118.6 . . ?
C8 C12 H12 118.6 . . ?
C24 C25 C28 111.4(3) . . ?
C26 C25 C24 110.8(3) . . ?
C26 C25 C27 110.6(3) . . ?
C26 C25 C28 108.1(3) . . ?
C27 C25 C24 108.5(3) . . ?
C27 C25 C28 107.5(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C3 C2 H2 120.7 . . ?
C1 C2 C3 118.6(3) . . ?
C1 C2 H2 120.7 . . ?
C14 C17 H17A 109.6 . . ?
C14 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 C14 110.1(2) . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N4 C11 H11 118.8 . . ?
N4 C11 C10 122.4(3) . . ?
C10 C11 H11 118.8 . . ?
C15 C20 H20 109.3 . . ?
C19 C20 H20 109.3 . . ?
C19 C20 C15 110.2(3) . . ?
C21 C20 H20 109.3 . . ?
C21 C20 C15 109.2(3) . . ?
C21 C20 C19 109.5(3) . . ?
C17 C18 H18 109.6 . . ?
C17 C18 C19 108.8(3) . . ?
C17 C18 C23 109.7(3) . . ?
C19 C18 H18 109.6 . . ?
C19 C18 C23 109.4(3) . . ?
C23 C18 H18 109.6 . . ?
C47 C48 C49 111.2(2) . . ?
C47 C48 C51 108.2(2) . . ?
C47 C48 C50 110.5(2) . . ?
C49 C48 C51 108.3(3) . . ?
C49 C48 C50 109.7(3) . . ?
C50 C48 C51 108.8(2) . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C20 C15 C14 110.0(2) . . ?
C20 C15 H15A 109.7 . . ?
C20 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C11 C10 H10 120.5 . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 H10 120.5 . . ?
C20 C19 C18 109.6(3) . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C16 C22 H22 109.7 . . ?
C23 C22 C16 109.1(3) . . ?
C23 C22 H22 109.7 . . ?
C23 C22 C21 108.6(3) . . ?
C21 C22 C16 110.0(3) . . ?
C21 C22 H22 109.7 . . ?
C18 C23 H23A 109.6 . . ?
C18 C23 H23B 109.6 . . ?
C22 C23 C18 110.1(2) . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C51 C52 H52 109.6 . . ?
C51 C52 C57 109.4(3) . . ?
C57 C52 H52 109.6 . . ?
C53 C52 H52 109.6 . . ?
C53 C52 C51 109.6(3) . . ?
C53 C52 C57 109.0(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 C54 110.5(3) . . ?
H49A C49 H49B 108.1 . . ?
C54 C49 H49A 109.5 . . ?
C54 C49 H49B 109.5 . . ?
C48 C51 H51A 109.7 . . ?
C48 C51 H51B 109.7 . . ?
C52 C51 C48 109.8(3) . . ?
C52 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C48 C50 H50A 109.7 . . ?
C48 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C56 C50 C48 109.7(3) . . ?
C56 C50 H50A 109.7 . . ?
C56 C50 H50B 109.7 . . ?
C49 C54 H54 109.7 . . ?
C53 C54 C49 108.8(3) . . ?
C53 C54 H54 109.7 . . ?
C53 C54 C55 110.2(3) . . ?
C55 C54 C49 108.7(3) . . ?
C55 C54 H54 109.7 . . ?
C20 C21 C22 109.6(2) . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C37 C38 C45 109.8(3) . . ?
H38A C38 H38B 108.2 . . ?
C45 C38 H38A 109.7 . . ?
C45 C38 H38B 109.7 . . ?
C40 C41 H41 110.1 . . ?
C42 C41 H41 110.1 . . ?
C42 C41 C40 107.9(3) . . ?
C46 C41 H41 110.1 . . ?
C46 C41 C40 108.5(3) . . ?
C46 C41 C42 110.1(3) . . ?
C50 C56 H56 109.4 . . ?
C57 C56 C50 108.9(3) . . ?
C57 C56 H56 109.4 . . ?
C57 C56 C55 110.5(3) . . ?
C55 C56 C50 109.1(3) . . ?
C55 C56 H56 109.4 . . ?
C52 C57 H57A 109.7 . . ?
C52 C57 H57B 109.7 . . ?
C56 C57 C52 109.7(3) . . ?
C56 C57 H57A 109.7 . . ?
C56 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C52 C53 H53A 109.7 . . ?
C52 C53 H53B 109.7 . . ?
C54 C53 C52 110.0(3) . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C42 C43 H43 110.1 . . ?
C42 C43 C39 108.3(3) . . ?
C42 C43 C44 109.6(3) . . ?
C39 C43 H43 110.1 . . ?
C44 C43 H43 110.1 . . ?
C44 C43 C39 108.6(3) . . ?
C37 C40 C41 110.2(3) . . ?
C37 C40 H40A 109.6 . . ?
C37 C40 H40B 109.6 . . ?
C41 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C38 C45 H45 109.3 . . ?
C46 C45 C38 109.3(3) . . ?
C46 C45 H45 109.3 . . ?
C46 C45 C44 110.2(3) . . ?
C44 C45 C38 109.6(3) . . ?
C44 C45 H45 109.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C43 C42 C41 110.7(3) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C32 C33 H33 110.0 . . ?
C32 C33 C28 108.7(3) . . ?
C34 C33 H33 110.0 . . ?
C34 C33 C32 112.2(4) . . ?
C34 C33 C28 106.0(3) . . ?
C28 C33 H33 110.0 . . ?
C37 C39 C43 110.4(3) . . ?
C37 C39 H39A 109.6 . . ?
C37 C39 H39B 109.6 . . ?
C43 C39 H39A 109.6 . . ?
C43 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C54 C55 C56 109.5(3) . . ?
C54 C55 H55A 109.8 . . ?
C54 C55 H55B 109.8 . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
H55A C55 H55B 108.2 . . ?
C34 C29 H29 110.4 . . ?
C34 C29 C26 108.5(4) . . ?
C26 C29 H29 110.4 . . ?
C30 C29 H29 110.4 . . ?
C30 C29 C34 112.7(4) . . ?
C30 C29 C26 104.3(4) . . ?
C41 C46 H46A 109.6 . . ?
C41 C46 H46B 109.6 . . ?
C45 C46 C41 110.4(3) . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C33 C32 C31 111.7(3) . . ?
H32A C32 H32B 107.9 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C34 C29 112.5(3) . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
C29 C34 H34A 109.1 . . ?
C29 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C25 C26 C29 110.2(3) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C29 C26 H26A 109.6 . . ?
C29 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C45 C44 C43 110.3(3) . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C29 C30 C31 112.7(4) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C32 C31 C30 111.0(3) . . ?
C32 C31 H31 111.0 . . ?
C32 C31 C27 105.8(4) . . ?
C30 C31 H31 111.0 . . ?
C30 C31 C27 106.6(4) . . ?
C27 C31 H31 111.0 . . ?
C25 C27 C31 110.5(3) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C31 C27 H27A 109.5 . . ?
C31 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C25 C28 C33 109.7(3) . . ?
C25 C28 H28A 109.7 . . ?
C25 C28 H28B 109.7 . . ?
C33 C28 H28A 109.7 . . ?
C33 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
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 Cu1 2.6094(7) 2_656 ?
Cu1 O1 1.974(2) . ?
Cu1 O3 1.980(2) . ?
Cu1 O4 1.978(2) 2_656 ?
Cu1 O2 1.974(2) 2_656 ?
Cu1 N1 2.166(2) . ?
Cu2 Cu2 2.5842(6) 2_665 ?
Cu2 O6 1.973(2) 2_665 ?
Cu2 O5 1.971(2) . ?
Cu2 O7 1.965(2) . ?
Cu2 O8 1.956(2) 2_665 ?
Cu2 N4 2.147(2) . ?
O1 C13 1.261(3) . ?
O3 C24 1.264(4) . ?
O4 C24 1.261(4) . ?
O2 C13 1.259(4) . ?
O6 C35 1.250(3) . ?
O5 C35 1.262(3) . ?
O7 C47 1.265(4) . ?
O8 C47 1.252(4) . ?
N4 C12 1.330(4) . ?
N4 C11 1.338(4) . ?
N2 N3 1.408(4) . ?
N2 C6 1.274(4) . ?
N3 C7 1.276(4) . ?
N1 C5 1.330(4) . ?
N1 C1 1.346(4) . ?
C6 H6 0.9500 . ?
C6 C4 1.463(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.397(4) . ?
C4 C3 1.394(4) . ?
C14 C13 1.530(4) . ?
C14 C16 1.534(4) . ?
C14 C17 1.543(4) . ?
C14 C15 1.540(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.460(4) . ?
C8 C12 1.397(4) . ?
C8 C9 1.390(4) . ?
C35 C37 1.525(4) . ?
C47 C48 1.521(4) . ?
C24 C25 1.529(4) . ?
C37 C38 1.532(4) . ?
C37 C40 1.543(4) . ?
C37 C39 1.532(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C22 1.542(4) . ?
C12 H12 0.9500 . ?
C25 C26 1.508(5) . ?
C25 C27 1.517(5) . ?
C25 C28 1.560(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.383(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.383(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.531(4) . ?
C1 H1 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.387(4) . ?
C20 H20 1.0000 . ?
C20 C15 1.533(4) . ?
C20 C19 1.528(5) . ?
C20 C21 1.528(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.532(5) . ?
C18 C23 1.534(5) . ?
C48 C49 1.530(4) . ?
C48 C51 1.540(4) . ?
C48 C50 1.538(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C22 H22 1.0000 . ?
C22 C23 1.529(5) . ?
C22 C21 1.533(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C52 H52 1.0000 . ?
C52 C51 1.534(4) . ?
C52 C57 1.534(5) . ?
C52 C53 1.532(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C54 1.537(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C56 1.537(5) . ?
C54 H54 1.0000 . ?
C54 C53 1.524(5) . ?
C54 C55 1.528(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C45 1.534(5) . ?
C41 H41 1.0000 . ?
C41 C40 1.550(5) . ?
C41 C42 1.528(5) . ?
C41 C46 1.523(5) . ?
C56 H56 1.0000 . ?
C56 C57 1.528(5) . ?
C56 C55 1.533(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C43 H43 1.0000 . ?
C43 C42 1.523(5) . ?
C43 C39 1.543(5) . ?
C43 C44 1.533(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C45 H45 1.0000 . ?
C45 C46 1.506(6) . ?
C45 C44 1.515(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C33 H33 1.0000 . ?
C33 C32 1.484(6) . ?
C33 C34 1.480(6) . ?
C33 C28 1.574(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C29 H29 1.0000 . ?
C29 C34 1.486(6) . ?
C29 C26 1.587(6) . ?
C29 C30 1.471(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.513(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.528(7) . ?
C31 H31 1.0000 . ?
C31 C27 1.577(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
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
Cu1 O1 C13 O2 -8.3(4) . . . . ?
Cu1 O1 C13 C14 172.46(18) . . . . ?
Cu1 O3 C24 O4 9.8(4) . . . . ?
Cu1 O3 C24 C25 -167.89(19) . . . . ?
Cu1 O4 C24 O3 -9.9(4) 2_656 . . . ?
Cu1 O4 C24 C25 167.81(19) 2_656 . . . ?
Cu1 O2 C13 O1 6.2(4) 2_656 . . . ?
Cu1 O2 C13 C14 -174.57(18) 2_656 . . . ?
Cu1 N1 C5 C4 178.9(2) . . . . ?
Cu1 N1 C1 C2 179.8(2) . . . . ?
Cu2 O6 C35 O5 7.5(5) 2_665 . . . ?
Cu2 O6 C35 C37 -169.8(2) 2_665 . . . ?
Cu2 O5 C35 O6 -5.3(4) . . . . ?
Cu2 O5 C35 C37 171.94(19) . . . . ?
Cu2 O7 C47 O8 6.0(4) . . . . ?
Cu2 O7 C47 C48 -174.1(2) . . . . ?
Cu2 O8 C47 O7 -8.2(5) 2_665 . . . ?
Cu2 O8 C47 C48 171.9(2) 2_665 . . . ?
Cu2 N4 C12 C8 166.4(2) . . . . ?
Cu2 N4 C11 C10 -166.5(2) . . . . ?
O3 C24 C25 C26 -50.8(4) . . . . ?
O3 C24 C25 C27 70.7(4) . . . . ?
O3 C24 C25 C28 -171.1(3) . . . . ?
O4 C24 C25 C26 131.3(3) . . . . ?
O4 C24 C25 C27 -107.1(4) . . . . ?
O4 C24 C25 C28 11.0(4) . . . . ?
O6 C35 C37 C38 -140.7(3) . . . . ?
O6 C35 C37 C40 101.5(3) . . . . ?
O6 C35 C37 C39 -17.6(4) . . . . ?
O5 C35 C37 C38 41.8(4) . . . . ?
O5 C35 C37 C40 -76.0(3) . . . . ?
O5 C35 C37 C39 165.0(3) . . . . ?
O7 C47 C48 C49 22.7(4) . . . . ?
O7 C47 C48 C51 -96.1(3) . . . . ?
O7 C47 C48 C50 144.8(3) . . . . ?
O8 C47 C48 C49 -157.4(3) . . . . ?
O8 C47 C48 C51 83.7(3) . . . . ?
O8 C47 C48 C50 -35.3(4) . . . . ?
N4 C11 C10 C9 0.3(5) . . . . ?
N2 N3 C7 C8 -178.0(3) . . . . ?
N2 C6 C4 C5 5.5(4) . . . . ?
N2 C6 C4 C3 -174.9(3) . . . . ?
N3 N2 C6 C4 -178.7(3) . . . . ?
N3 C7 C8 C12 178.7(3) . . . . ?
N3 C7 C8 C9 3.0(5) . . . . ?
N1 C5 C4 C6 -178.5(3) . . . . ?
N1 C5 C4 C3 1.9(4) . . . . ?
C6 N2 N3 C7 170.6(3) . . . . ?
C6 C4 C3 C2 179.2(3) . . . . ?
C5 N1 C1 C2 0.0(4) . . . . ?
C5 C4 C3 C2 -1.3(4) . . . . ?
C4 C3 C2 C1 0.1(4) . . . . ?
C14 C16 C22 C23 -59.9(3) . . . . ?
C14 C16 C22 C21 59.1(3) . . . . ?
C14 C17 C18 C19 -60.6(3) . . . . ?
C14 C17 C18 C23 59.1(3) . . . . ?
C7 C8 C12 N4 -176.2(3) . . . . ?
C7 C8 C9 C10 177.8(3) . . . . ?
C8 C9 C10 C11 -2.0(5) . . . . ?
C35 C37 C38 C45 -177.1(3) . . . . ?
C35 C37 C40 C41 178.6(3) . . . . ?
C35 C37 C39 C43 178.1(3) . . . . ?
C47 C48 C49 C54 -179.1(3) . . . . ?
C47 C48 C51 C52 -179.7(2) . . . . ?
C47 C48 C50 C56 178.8(2) . . . . ?
C24 C25 C26 C29 -179.9(3) . . . . ?
C24 C25 C27 C31 -177.8(4) . . . . ?
C24 C25 C28 C33 -177.2(3) . . . . ?
C13 C14 C16 C22 -178.5(2) . . . . ?
C13 C14 C17 C18 178.0(2) . . . . ?
C13 C14 C15 C20 -177.8(2) . . . . ?
C37 C38 C45 C46 61.2(4) . . . . ?
C37 C38 C45 C44 -59.6(4) . . . . ?
C16 C14 C13 O1 -170.4(3) . . . . ?
C16 C14 C13 O2 10.4(4) . . . . ?
C16 C14 C17 C18 -58.9(3) . . . . ?
C16 C14 C15 C20 61.1(3) . . . . ?
C16 C22 C23 C18 59.6(3) . . . . ?
C16 C22 C21 C20 -58.6(3) . . . . ?
C12 N4 C11 C10 1.5(4) . . . . ?
C12 C8 C9 C10 2.0(4) . . . . ?
C3 C2 C1 N1 0.5(4) . . . . ?
C17 C14 C13 O1 -48.8(3) . . . . ?
C17 C14 C13 O2 131.9(3) . . . . ?
C17 C14 C16 C22 59.3(3) . . . . ?
C17 C14 C15 C20 -57.5(3) . . . . ?
C17 C18 C19 C20 60.8(3) . . . . ?
C17 C18 C23 C22 -59.6(3) . . . . ?
C1 N1 C5 C4 -1.3(4) . . . . ?
C11 N4 C12 C8 -1.5(4) . . . . ?
C48 C49 C54 C53 60.5(3) . . . . ?
C48 C49 C54 C55 -59.6(4) . . . . ?
C48 C50 C56 C57 -60.8(3) . . . . ?
C48 C50 C56 C55 59.8(4) . . . . ?
C15 C14 C13 O1 70.8(3) . . . . ?
C15 C14 C13 O2 -108.4(3) . . . . ?
C15 C14 C16 C22 -59.5(3) . . . . ?
C15 C14 C17 C18 59.1(3) . . . . ?
C15 C20 C19 C18 -60.2(3) . . . . ?
C15 C20 C21 C22 59.8(3) . . . . ?
C9 C8 C12 N4 -0.2(4) . . . . ?
C19 C20 C15 C14 58.6(3) . . . . ?
C19 C20 C21 C22 -60.9(3) . . . . ?
C19 C18 C23 C22 59.7(3) . . . . ?
C23 C18 C19 C20 -59.0(3) . . . . ?
C23 C22 C21 C20 60.6(3) . . . . ?
C49 C48 C51 C52 59.7(3) . . . . ?
C49 C48 C50 C56 -58.2(3) . . . . ?
C49 C54 C53 C52 -59.5(3) . . . . ?
C49 C54 C55 C56 61.0(4) . . . . ?
C51 C48 C49 C54 -60.3(3) . . . . ?
C51 C48 C50 C56 60.1(3) . . . . ?
C51 C52 C57 C56 -60.3(4) . . . . ?
C51 C52 C53 C54 59.8(4) . . . . ?
C50 C48 C49 C54 58.4(3) . . . . ?
C50 C48 C51 C52 -59.6(3) . . . . ?
C50 C56 C57 C52 60.6(3) . . . . ?
C50 C56 C55 C54 -61.6(4) . . . . ?
C21 C20 C15 C14 -61.7(3) . . . . ?
C21 C20 C19 C18 59.9(3) . . . . ?
C21 C22 C23 C18 -60.2(3) . . . . ?
C38 C37 C40 C41 59.4(3) . . . . ?
C38 C37 C39 C43 -58.4(4) . . . . ?
C38 C45 C46 C41 -61.3(4) . . . . ?
C38 C45 C44 C43 61.0(4) . . . . ?
C57 C52 C51 C48 59.7(3) . . . . ?
C57 C52 C53 C54 -59.9(4) . . . . ?
C57 C56 C55 C54 58.2(4) . . . . ?
C53 C52 C51 C48 -59.7(3) . . . . ?
C53 C52 C57 C56 59.5(4) . . . . ?
C53 C54 C55 C56 -58.2(4) . . . . ?
C40 C37 C38 C45 -59.9(4) . . . . ?
C40 C37 C39 C43 59.7(4) . . . . ?
C40 C41 C42 C43 -61.2(4) . . . . ?
C40 C41 C46 C45 60.0(4) . . . . ?
C42 C41 C40 C37 60.1(4) . . . . ?
C42 C41 C46 C45 -57.9(4) . . . . ?
C42 C43 C39 C37 -60.3(4) . . . . ?
C42 C43 C44 C45 58.1(4) . . . . ?
C33 C32 C31 C30 -52.2(5) . . . . ?
C33 C32 C31 C27 63.1(5) . . . . ?
C39 C37 C38 C45 58.3(4) . . . . ?
C39 C37 C40 C41 -59.8(3) . . . . ?
C39 C43 C42 C41 61.2(4) . . . . ?
C39 C43 C44 C45 -60.0(4) . . . . ?
C55 C54 C53 C52 59.7(4) . . . . ?
C55 C56 C57 C52 -59.2(4) . . . . ?
C29 C30 C31 C32 51.0(5) . . . . ?
C29 C30 C31 C27 -63.9(5) . . . . ?
C46 C41 C40 C37 -59.2(4) . . . . ?
C46 C41 C42 C43 57.2(4) . . . . ?
C46 C45 C44 C43 -59.3(4) . . . . ?
C32 C33 C34 C29 -54.5(5) . . . . ?
C32 C33 C28 C25 58.6(4) . . . . ?
C32 C31 C27 C25 -62.9(5) . . . . ?
C34 C33 C32 C31 54.5(5) . . . . ?
C34 C33 C28 C25 -62.2(4) . . . . ?
C34 C29 C26 C25 57.7(5) . . . . ?
C34 C29 C30 C31 -51.3(5) . . . . ?
C26 C25 C27 C31 -56.1(5) . . . . ?
C26 C25 C28 C33 60.9(4) . . . . ?
C26 C29 C34 C33 -61.9(5) . . . . ?
C26 C29 C30 C31 66.1(4) . . . . ?
C44 C43 C42 C41 -57.1(4) . . . . ?
C44 C43 C39 C37 58.7(4) . . . . ?
C44 C45 C46 C41 59.2(4) . . . . ?
C30 C29 C34 C33 53.0(5) . . . . ?
C30 C29 C26 C25 -62.6(4) . . . . ?
C30 C31 C27 C25 55.4(5) . . . . ?
C27 C25 C26 C29 59.7(4) . . . . ?
C27 C25 C28 C33 -58.5(4) . . . . ?
C28 C25 C26 C29 -57.6(4) . . . . ?
C28 C25 C27 C31 61.6(5) . . . . ?
C28 C33 C32 C31 -62.3(5) . . . . ?
C28 C33 C34 C29 64.0(5) . . . . ?
