#------------------------------------------------------------------------------
#$Date: 2025-08-28 01:10:44 +0300 (Thu, 28 Aug 2025) $
#$Revision: 301914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/55/1575544.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_1575544
loop_
_publ_author_name
'Wang, Anqi'
'Zheng, Xin'
'Saito, Yuki'
'Tateishi, Arata'
'Huang, Yuan'
'Kamiya, Yuichi'
'Sato, Hiroyasu'
'Kondo, Atsushi'
'Takahashi, Kiyonori'
'Nakamura, Takayoshi'
'Noro, Shin-ichiro'
_publ_section_title
;
 Coexisting gases regulate the rates of water adsorption by a flexible
 one-dimensional coordination polymer
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC01699A
_journal_year                    2025
_chemical_formula_moiety         'C27 H19 Cu2 N2 O11, 3(O)'
_chemical_formula_sum            'C27 H28 Cu2 N2 O14'
_chemical_formula_weight         731.59
_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             2024-02-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-03-03 deposited with the CCDC.	2025-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                98.869(2)
_cell_angle_beta                 98.980(2)
_cell_angle_gamma                111.275(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9417(2)
_cell_length_b                   10.7906(2)
_cell_length_c                   15.9286(3)
_cell_measurement_reflns_used    14053
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.4850
_cell_measurement_theta_min      2.8880
_cell_volume                     1530.99(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -188.00  -8.00   0.25   10.00    --  -98.00  55.00   0.00  720
  2  ω   -107.00  73.00   0.25   10.00    --  -17.00  27.00 -90.00  720
  3  ω   -188.00  -8.00   0.25   10.00    --  -98.00  55.00-180.00  720
  4  ω   -122.00 -20.00   0.25   10.00    --  -98.00  27.00  90.00  408
  5  ω   -187.00 -26.00   0.25   10.00    --  -98.00  55.00 -90.00  644
  6  ω   -122.00  -8.00   0.25   10.00    --  -98.00   0.00-180.00  456
  7  ω   -176.00 -29.00   0.25   10.00    --  -98.00  55.00  90.00  588
  8  ω     14.00  51.25   0.25   10.00    --  -17.00  55.00-180.00  149
  9  ω    -39.00 -14.00   0.25   10.00    --  -98.00  27.00 -90.00  100
 10  ω   -188.00  -8.00   0.25   10.00    --  -98.00   0.00   0.00  720
 11  ω   -188.00  -8.00   0.25   10.00    --  -98.00  27.00-180.00  720
 12  ω   -188.00  -8.00   0.25   10.00    --  -98.00  27.00   0.00  720
 13  ω   -107.00 -57.00   0.25   10.00    --  -17.00  55.00  90.00  200
;
_diffrn_measurement_device_type  'RIGAKU Micro Max-007 HF'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1643598000
_diffrn_orient_matrix_UB_12      0.0995236000
_diffrn_orient_matrix_UB_13      0.0252225000
_diffrn_orient_matrix_UB_21      0.0428905000
_diffrn_orient_matrix_UB_22      -0.1142411000
_diffrn_orient_matrix_UB_23      -0.0424650000
_diffrn_orient_matrix_UB_31      -0.0186496000
_diffrn_orient_matrix_UB_32      0.0426261000
_diffrn_orient_matrix_UB_33      -0.0876303000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19618
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.157
_diffrn_reflns_theta_min         2.885
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0435
_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)+(0.0775P)²+1.5841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5698
_reflns_number_total             5978
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01699a2.cif
_cod_data_source_block           1DCuCPH2O
_cod_database_code               1575544
_shelx_shelxl_version_number     2018/3
_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   0.799
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C27(H27), C25(H25), C26(H26), C16(H16), C2(H2), C20(H20), C4(H4),
 C6(H6), C5(H5), C18(H18), C9(H9), C19(H19), C11(H11), C13(H13), C12(H12)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.685
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 0.48847(4) 0.07196(4) 0.57054(2) 0.02570(12) Uani 1 1 d . . . . .
Cu2 Cu 0.48172(4) 0.06719(4) 0.94108(2) 0.02536(12) Uani 1 1 d . . . . .
O8 O 0.4709(2) 0.0679(2) 1.13178(12) 0.0351(4) Uani 1 1 d . . . . .
O2 O 0.3201(2) -0.0725(2) 0.37034(12) 0.0327(4) Uani 1 1 d . . . . .
O5 O 0.6112(2) 0.11002(19) 0.40740(12) 0.0343(4) Uani 1 1 d . . . . .
O1 O 0.3060(2) 0.0536(2) 0.49138(12) 0.0400(5) Uani 1 1 d . . . . .
O7 O 0.4395(3) 0.1830(2) 1.03045(13) 0.0438(5) Uani 1 1 d . . . . .
O4 O 0.5987(3) 0.2331(2) 0.53039(13) 0.0410(5) Uani 1 1 d . . . . .
O11 O 0.7299(2) 0.0603(2) 1.08232(14) 0.0423(5) Uani 1 1 d . . . . .
N2 N 0.4492(2) 0.1715(2) 0.83689(14) 0.0274(4) Uani 1 1 d . . . . .
O3 O -0.0627(3) -0.0396(3) 0.13903(14) 0.0483(5) Uani 1 1 d . . . . .
O10 O 0.6948(2) 0.1840(2) 0.98860(15) 0.0436(5) Uani 1 1 d . . . . .
O9 O 0.2748(3) 0.5332(2) 1.16729(16) 0.0496(6) Uani 1 1 d . . . . .
N1 N 0.4505(2) 0.1736(2) 0.68859(13) 0.0275(4) Uani 1 1 d . . . . .
C24 C 0.4782(3) 0.1316(3) 0.76111(16) 0.0276(5) Uani 1 1 d . . . . .
H24 H 0.522787 0.067148 0.758464 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4398(3) 0.1614(3) 1.10569(16) 0.0284(5) Uani 1 1 d . . . . .
O6 O 0.8922(4) 0.4560(3) 0.2568(2) 0.0846(11) Uani 1 1 d . . . . .
C7 C 0.2605(3) -0.0051(3) 0.41209(17) 0.0290(5) Uani 1 1 d . . . . .
C15 C 0.3973(3) 0.2511(3) 1.16756(17) 0.0301(5) Uani 1 1 d . . . . .
C1 C 0.1278(3) 0.0084(3) 0.36314(17) 0.0300(5) Uani 1 1 d . . . . .
C27 C 0.3863(3) 0.2637(3) 0.69234(17) 0.0321(5) Uani 1 1 d . . . . .
H27 H 0.363998 0.295395 0.641646 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3872(3) 0.2631(3) 0.84036(18) 0.0329(6) Uani 1 1 d . . . . .
H25 H 0.366942 0.295636 0.893848 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3521(3) 0.3115(3) 0.76824(19) 0.0362(6) Uani 1 1 d . . . . .
H26 H 0.306271 0.375009 0.770728 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3564(3) 0.3508(3) 1.13806(18) 0.0336(6) Uani 1 1 d . . . . .
H16 H 0.357935 0.361337 1.080057 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6384(3) 0.2219(3) 0.45919(17) 0.0320(5) Uani 1 1 d . . . . .
C17 C 0.3138(3) 0.4338(3) 1.1935(2) 0.0380(6) Uani 1 1 d . . . . .
C2 C 0.0905(3) -0.0259(3) 0.27244(19) 0.0346(6) Uani 1 1 d . . . . .
H2 H 0.144790 -0.064615 0.240846 0.042 Uiso 1 1 calc R U . . .
C22 C 0.7758(3) 0.1600(3) 1.0471(2) 0.0381(6) Uani 1 1 d . . . . .
C20 C 0.3968(4) 0.2364(3) 1.2523(2) 0.0391(6) Uani 1 1 d . . . . .
H20 H 0.424756 0.168940 1.272543 0.047 Uiso 1 1 calc R U . . .
C3 C -0.0271(3) -0.0028(3) 0.22860(19) 0.0374(6) Uani 1 1 d . . . . .
C4 C -0.1058(3) 0.0547(3) 0.2745(2) 0.0421(7) Uani 1 1 d . . . . .
H4 H -0.184420 0.072532 0.244070 0.051 Uiso 1 1 calc R U . . .
C6 C 0.0481(3) 0.0636(3) 0.4093(2) 0.0371(6) Uani 1 1 d . . . . .
H6 H 0.073728 0.086119 0.471324 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7258(3) 0.3503(3) 0.43484(19) 0.0379(6) Uani 1 1 d . . . . .
C5 C -0.0693(3) 0.0859(3) 0.3648(2) 0.0433(7) Uani 1 1 d . . . . .
H5 H -0.124943 0.122690 0.396419 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3127(4) 0.4190(3) 1.2782(2) 0.0494(8) Uani 1 1 d . . . . .
H18 H 0.282988 0.475832 1.316231 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7682(4) 0.3459(3) 0.3560(2) 0.0413(7) Uani 1 1 d . . . . .
H9 H 0.738037 0.260839 0.315735 0.050 Uiso 1 1 calc R U . . .
C10 C 0.8546(4) 0.4655(3) 0.3359(2) 0.0482(7) Uani 1 1 d . . . . .
C19 C 0.3548(5) 0.3215(4) 1.3074(2) 0.0507(8) Uani 1 1 d . . . . .
H19 H 0.355023 0.312459 1.365826 0.061 Uiso 1 1 calc R U . . .
C23 C 0.9360(4) 0.2558(4) 1.0779(3) 0.0603(10) Uani 1 1 d . . . . .
H23A H 0.953644 0.307364 1.137682 0.090 Uiso 1 1 calc R U . . .
H23B H 0.960645 0.319379 1.039428 0.090 Uiso 1 1 calc R U . . .
H23C H 0.998352 0.203353 1.076711 0.090 Uiso 1 1 calc R U . . .
C11 C 0.8954(5) 0.5891(4) 0.3926(3) 0.0621(10) Uani 1 1 d . . . . .
H11 H 0.952924 0.671324 0.378181 0.074 Uiso 1 1 calc R U . . .
C13 C 0.7689(7) 0.4743(4) 0.4915(3) 0.0819(16) Uani 1 1 d . . . . .
H13 H 0.740983 0.478659 0.545949 0.098 Uiso 1 1 calc R U . . .
C12 C 0.8528(8) 0.5929(4) 0.4696(3) 0.098(2) Uani 1 1 d . . . . .
H12 H 0.881157 0.678447 0.509008 0.117 Uiso 1 1 calc R U . . .
O12 O 1.1325(2) 0.6758(2) 0.24525(15) 0.0424(5) Uani 1 1 d . . . . .
O14 O -0.0861(4) -0.3176(3) 0.1093(2) 0.0780(9) Uani 1 1 d . . . . .
O13 O 0.2921(4) 0.5411(3) 1.0063(2) 0.0785(10) Uani 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O2 Cu1 Cu1 87.31(5) 2_656 2_656 ?
O2 Cu1 N1 94.79(8) 2_656 . ?
O5 Cu1 Cu1 82.40(6) 2_656 2_656 ?
O5 Cu1 O2 88.26(8) 2_656 2_656 ?
O5 Cu1 N1 92.29(8) 2_656 . ?
O1 Cu1 Cu1 81.53(6) . 2_656 ?
O1 Cu1 O2 168.80(8) . 2_656 ?
O1 Cu1 O5 91.28(9) . 2_656 ?
O1 Cu1 N1 96.42(8) . . ?
O4 Cu1 Cu1 86.44(6) . 2_656 ?
O4 Cu1 O2 89.00(9) . 2_656 ?
O4 Cu1 O5 168.61(8) . 2_656 ?
O4 Cu1 O1 89.27(10) . . ?
O4 Cu1 N1 98.95(8) . . ?
N1 Cu1 Cu1 174.24(6) . 2_656 ?
O8 Cu2 Cu2 82.82(6) 2_657 2_657 ?
O8 Cu2 O11 91.68(10) 2_657 2_657 ?
O8 Cu2 N2 94.51(8) 2_657 . ?
O8 Cu2 O10 91.31(10) 2_657 . ?
O7 Cu2 Cu2 86.37(6) . 2_657 ?
O7 Cu2 O8 169.20(8) . 2_657 ?
O7 Cu2 O11 87.13(11) . 2_657 ?
O7 Cu2 N2 96.29(8) . . ?
O7 Cu2 O10 87.74(11) . . ?
O11 Cu2 Cu2 83.81(6) 2_657 2_657 ?
O11 Cu2 N2 95.32(8) 2_657 . ?
N2 Cu2 Cu2 177.16(6) . 2_657 ?
O10 Cu2 Cu2 84.96(6) . 2_657 ?
O10 Cu2 O11 167.92(9) . 2_657 ?
O10 Cu2 N2 96.11(9) . . ?
C21 O8 Cu2 124.59(17) . 2_657 ?
C7 O2 Cu1 118.84(16) . 2_656 ?
C14 O5 Cu1 124.97(18) . 2_656 ?
C7 O1 Cu1 126.97(17) . . ?
C21 O7 Cu2 121.45(17) . . ?
C14 O4 Cu1 121.15(18) . . ?
C22 O11 Cu2 123.84(18) . 2_657 ?
C24 N2 Cu2 118.13(16) . . ?
C24 N2 C25 116.7(2) . . ?
C25 N2 Cu2 124.77(17) . . ?
C22 O10 Cu2 123.2(2) . . ?
C24 N1 Cu1 117.10(16) . . ?
C24 N1 C27 116.9(2) . . ?
C27 N1 Cu1 125.60(18) . . ?
N2 C24 N1 126.0(2) . . ?
N2 C24 H24 117.0 . . ?
N1 C24 H24 117.0 . . ?
O8 C21 C15 118.2(2) . . ?
O7 C21 O8 124.7(2) . . ?
O7 C21 C15 117.1(2) . . ?
O2 C7 C1 117.9(2) . . ?
O1 C7 O2 125.1(2) . . ?
O1 C7 C1 117.0(2) . . ?
C16 C15 C21 118.6(2) . . ?
C20 C15 C21 121.2(2) . . ?
C20 C15 C16 120.2(2) . . ?
C2 C1 C7 120.4(2) . . ?
C6 C1 C7 118.9(2) . . ?
C6 C1 C2 120.6(2) . . ?
N1 C27 H27 119.3 . . ?
N1 C27 C26 121.5(2) . . ?
C26 C27 H27 119.3 . . ?
N2 C25 H25 119.1 . . ?
N2 C25 C26 121.7(2) . . ?
C26 C25 H25 119.1 . . ?
C27 C26 H26 121.4 . . ?
C25 C26 C27 117.2(2) . . ?
C25 C26 H26 121.4 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
O5 C14 C8 117.5(2) . . ?
O4 C14 O5 124.9(3) . . ?
O4 C14 C8 117.5(2) . . ?
O9 C17 C16 121.5(3) . . ?
O9 C17 C18 118.4(3) . . ?
C16 C17 C18 120.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
O11 C22 C23 117.8(3) . . ?
O10 C22 O11 123.7(3) . . ?
O10 C22 C23 118.4(3) . . ?
C15 C20 H20 120.4 . . ?
C15 C20 C19 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
O3 C3 C2 117.8(3) . . ?
O3 C3 C4 121.6(3) . . ?
C4 C3 C2 120.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C9 C8 C14 120.7(3) . . ?
C13 C8 C14 120.2(3) . . ?
C13 C8 C9 119.1(3) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
O6 C10 C9 117.8(3) . . ?
O6 C10 C11 121.8(3) . . ?
C11 C10 C9 120.4(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C12 120.1(4) . . ?
C12 C13 H13 120.0 . . ?
C11 C12 C13 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
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 2.6185(7) 2_656 ?
Cu1 O2 1.9847(18) 2_656 ?
Cu1 O5 1.967(2) 2_656 ?
Cu1 O1 1.9666(19) . ?
Cu1 O4 1.952(2) . ?
Cu1 N1 2.184(2) . ?
Cu2 Cu2 2.6014(7) 2_657 ?
Cu2 O8 1.9600(18) 2_657 ?
Cu2 O7 1.9451(19) . ?
Cu2 O11 1.989(2) 2_657 ?
Cu2 N2 2.190(2) . ?
Cu2 O10 1.979(2) . ?
O8 C21 1.265(3) . ?
O2 C7 1.269(3) . ?
O5 C14 1.264(3) . ?
O1 C7 1.252(3) . ?
O7 C21 1.256(3) . ?
O4 C14 1.260(3) . ?
O11 C22 1.260(4) . ?
N2 C24 1.328(3) . ?
N2 C25 1.341(3) . ?
O3 C3 1.373(4) . ?
O10 C22 1.255(4) . ?
O9 C17 1.365(4) . ?
N1 C24 1.330(3) . ?
N1 C27 1.342(3) . ?
C24 H24 0.9500 . ?
C21 C15 1.490(3) . ?
O6 C10 1.369(4) . ?
C7 C1 1.491(3) . ?
C15 C16 1.398(4) . ?
C15 C20 1.384(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.383(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(4) . ?
C26 H26 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.382(4) . ?
C14 C8 1.490(4) . ?
C17 C18 1.385(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C22 C23 1.501(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(4) . ?
C3 C4 1.387(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(4) . ?
C8 C9 1.385(4) . ?
C8 C13 1.371(5) . ?
C5 H5 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.382(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C10 C11 1.372(5) . ?
C19 H19 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.358(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(6) . ?
C12 H12 0.9500 . ?
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 O2 C7 O1 -6.6(4) 2_656 . . . ?
Cu1 O2 C7 C1 172.05(18) 2_656 . . . ?
Cu1 O5 C14 O4 -3.9(4) 2_656 . . . ?
Cu1 O5 C14 C8 175.12(18) 2_656 . . . ?
Cu1 O1 C7 O2 5.7(4) . . . . ?
Cu1 O1 C7 C1 -173.04(18) . . . . ?
Cu1 O4 C14 O5 0.7(4) . . . . ?
Cu1 O4 C14 C8 -178.31(19) . . . . ?
Cu1 N1 C24 N2 -173.4(2) . . . . ?
Cu1 N1 C27 C26 172.8(2) . . . . ?
Cu2 O8 C21 O7 -2.3(4) 2_657 . . . ?
Cu2 O8 C21 C15 176.41(18) 2_657 . . . ?
Cu2 O7 C21 O8 2.3(4) . . . . ?
Cu2 O7 C21 C15 -176.50(18) . . . . ?
Cu2 O11 C22 O10 -5.5(4) 2_657 . . . ?
Cu2 O11 C22 C23 173.8(2) 2_657 . . . ?
Cu2 N2 C24 N1 172.7(2) . . . . ?
Cu2 N2 C25 C26 -171.2(2) . . . . ?
Cu2 O10 C22 O11 -0.8(4) . . . . ?
Cu2 O10 C22 C23 179.9(2) . . . . ?
O8 C21 C15 C16 -177.2(3) . . . . ?
O8 C21 C15 C20 2.2(4) . . . . ?
O2 C7 C1 C2 -13.5(4) . . . . ?
O2 C7 C1 C6 170.5(3) . . . . ?
O5 C14 C8 C9 3.4(4) . . . . ?
O5 C14 C8 C13 -174.8(4) . . . . ?
O1 C7 C1 C2 165.3(3) . . . . ?
O1 C7 C1 C6 -10.7(4) . . . . ?
O7 C21 C15 C16 1.6(4) . . . . ?
O7 C21 C15 C20 -178.9(3) . . . . ?
O4 C14 C8 C9 -177.5(3) . . . . ?
O4 C14 C8 C13 4.3(5) . . . . ?
N2 C25 C26 C27 -1.3(4) . . . . ?
O3 C3 C4 C5 177.8(3) . . . . ?
O9 C17 C18 C19 -178.5(3) . . . . ?
N1 C27 C26 C25 0.3(4) . . . . ?
C24 N2 C25 C26 1.4(4) . . . . ?
C24 N1 C27 C26 0.6(4) . . . . ?
C21 C15 C16 C17 178.8(3) . . . . ?
C21 C15 C20 C19 -179.3(3) . . . . ?
O6 C10 C11 C12 178.8(5) . . . . ?
C7 C1 C2 C3 -175.3(3) . . . . ?
C7 C1 C6 C5 175.5(3) . . . . ?
C15 C16 C17 O9 179.2(3) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C15 C20 C19 C18 0.6(6) . . . . ?
C1 C2 C3 O3 -179.0(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C1 C6 C5 C4 -0.8(5) . . . . ?
C27 N1 C24 N2 -0.5(4) . . . . ?
C25 N2 C24 N1 -0.4(4) . . . . ?
C16 C15 C20 C19 0.2(5) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C14 C8 C9 C10 -177.3(3) . . . . ?
C14 C8 C13 C12 178.6(5) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C20 C15 C16 C17 -0.7(4) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C8 C9 C10 O6 -179.3(3) . . . . ?
C8 C9 C10 C11 -1.7(6) . . . . ?
C8 C13 C12 C11 -0.7(10) . . . . ?
C9 C8 C13 C12 0.3(8) . . . . ?
C9 C10 C11 C12 1.4(7) . . . . ?
C10 C11 C12 C13 -0.1(10) . . . . ?
C13 C8 C9 C10 0.9(6) . . . . ?
