#------------------------------------------------------------------------------
#$Date: 2021-02-25 11:11:48 +0200 (Thu, 25 Feb 2021) $
#$Revision: 262218 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560633.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_1560633
loop_
_publ_author_name
'Liu, Yaru'
'Xing, Zhiyan'
'Zhang, Xiao'
'Liang, Guorui'
_publ_section_title
;
 Inorganic anion-dependent assembly of zero-, one-, two- and
 three-dimensional Cu(II)/Ag(I) complexes under the guidance of the HSAB
 theory: Synthesis, structure, and magnetic property
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              48
_journal_page_last               56
_journal_paper_doi               10.1016/j.jssc.2016.10.030
_journal_volume                  246
_journal_year                    2017
_chemical_formula_moiety         'C26 H32 Cu N10 O, 2(N O3), 3(H2 O)'
_chemical_formula_sum            'C26 H38 Cu N12 O10'
_chemical_formula_weight         742.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                107.443(4)
_cell_angle_beta                 94.911(3)
_cell_angle_gamma                100.765(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3809(4)
_cell_length_b                   11.8849(5)
_cell_length_c                   14.2792(4)
_cell_measurement_reflns_used    6802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4880
_cell_measurement_theta_min      4.0020
_cell_volume                     1632.17(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.9768
_diffrn_measured_fraction_theta_max 0.9629
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00  -12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   38.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega  -33.00   -6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -50.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -40.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   77.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega  -85.00  -36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  178.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega   -4.00   36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
  7 omega  -15.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
  8 omega  -13.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00  123.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
 10 omega   30.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   37.0000   60.0000 63

#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  113.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   37.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   54.00  106.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 13 omega  122.00  148.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   37.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   56.00   92.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 15 omega   69.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
 16 omega   35.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 17 omega  136.00  170.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   81.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
 19 omega   47.00  132.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 20 omega   93.00  167.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
 21 omega  107.00  141.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
 22 omega  142.00  170.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   37.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 23 omega   61.00   86.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 24 omega   37.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000  -60.0000 139

#__ type_ start__ end____ width___ exp.time_
 25 omega   50.00   92.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000   60.0000 42

#__ type_ start__ end____ width___ exp.time_
 26 omega   41.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000 -150.0000 67

#__ type_ start__ end____ width___ exp.time_
 27 omega   36.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
 28 omega  103.00  128.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega   88.00  113.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega   55.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
 31 omega   68.00   93.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 32 omega   50.00   94.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
 33 omega   38.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
 34 omega  122.00  148.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   55.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
 36 omega  148.00  173.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 37 omega  128.00  153.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 38 omega  118.00  143.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 39 omega   77.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0608559000
_diffrn_orient_matrix_UB_12      -0.1359817000
_diffrn_orient_matrix_UB_13      -0.0505789000
_diffrn_orient_matrix_UB_21      0.1162358000
_diffrn_orient_matrix_UB_22      -0.0109167000
_diffrn_orient_matrix_UB_23      -0.0599104000
_diffrn_orient_matrix_UB_31      0.0783480000
_diffrn_orient_matrix_UB_32      -0.0286589000
_diffrn_orient_matrix_UB_33      0.0833085000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10102
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         4.000
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description
;
;
_exptl_crystal_F_000             774
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         10102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1411P)²+0.6728P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2077
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8543
_reflns_number_total             10102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           lyr13-20130614
_cod_original_cell_volume        1632.18(11)
_cod_database_code               1560633
_chemical_oxdiff_formula         'C H N O Cu'
_reflns_odcompleteness_completeness 97.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O1(0.25) O3(0.75) O12(0.25) O4(0.75) O5(0.25) O6(0.75) O7(0.75)
 O13(0.25) O8(0.75) O9(0.25) O10(0.75) O11(0.25)
3.a Riding coordinates:
 C26(H4WA,H4WB,H2WA,H2WB)
3.b Free rotating group:
 O3W(H3WA,H3WB)
3.c Rotating group:
 O2(H2A,H2B)
3.d Secondary CH2 refined with riding coordinates:
 C2(H2C,H2D), C3(H3A,H3B), C7(H7A,H7B), C20(H20A,H20B), C24(H24A,H24B),
 C25(H25A,H25B)
3.e Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22)
3.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C)
;
_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.
;
_shelxl_version_number           2013-2
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 0.74960(5) 0.53580(5) 0.26239(4) 0.0359(2) Uani 1 1 d . . . . .
O1 O 0.981(3) 0.757(6) 0.062(3) 0.17(2) Uani 0.25 1 d . . P A 1
O2 O 0.5936(3) 0.5347(3) 0.3799(2) 0.0489(7) Uani 1 1 d . . . . .
H2A H 0.6050 0.5908 0.4441 0.073 Uiso 1 1 d R U . . .
H2B H 0.5121 0.4786 0.3691 0.073 Uiso 1 1 d R U . . .
O3 O 1.0389(15) 0.8306(10) 0.0659(9) 0.136(4) Uani 0.75 1 d . . P A 2
O2W O 0.9049(6) 1.0162(5) 0.1595(4) 0.0972(16) Uani 1 1 d . . . . .
O12 O 1.084(3) 0.859(3) -0.012(2) 0.129(11) Uani 0.25 1 d . . P A 1
O3W O 0.6853(7) 0.9865(6) -0.0901(5) 0.0997(16) Uani 1 1 d G . . . .
H3WA H 0.6900 0.9323 -0.1436 0.150 Uiso 1 1 d G U . . .
H3WB H 0.7614 1.0331 -0.0669 0.150 Uiso 1 1 d G U . . .
O4 O 1.0424(12) 0.7735(12) -0.0879(9) 0.123(3) Uani 0.75 1 d . . P A 2
O4W O 0.9136(4) 0.5327(3) 0.1378(3) 0.0568(8) Uani 1 1 d . . . . .
O5 O 0.980(4) 0.683(3) -0.090(2) 0.126(11) Uani 0.25 1 d . . P A 1
O6 O 0.9558(8) 0.6498(7) -0.0238(8) 0.095(2) Uani 0.75 1 d . . P A 2
O7 O 0.6235(9) 0.6351(6) 0.6067(7) 0.088(2) Uani 0.75 1 d . . P B 2
O13 O 0.569(2) 0.726(5) 0.5703(15) 0.163(18) Uani 0.25 1 d . . P B 1
O8 O 0.6567(16) 0.8168(10) 0.6162(12) 0.160(6) Uani 0.75 1 d . . P B 2
O9 O 0.6919(19) 0.8487(16) 0.7010(17) 0.080(5) Uani 0.25 1 d . . P B 1
O10 O 0.6053(12) 0.7655(9) 0.7363(6) 0.126(3) Uani 0.75 1 d . . P B 2
O11 O 0.633(3) 0.668(2) 0.682(2) 0.101(8) Uani 0.25 1 d . . P B 1
N1 N 1.1801(3) 0.5924(3) 0.6962(2) 0.0382(7) Uani 1 1 d . . . . .
N2 N 1.0714(4) 0.7187(3) 0.6604(2) 0.0390(7) Uani 1 1 d . . . . .
N3 N 0.9516(3) 0.7640(3) 0.5301(2) 0.0357(7) Uani 1 1 d . . . . .
N4 N 0.8628(3) 0.6698(3) 0.4667(2) 0.0361(7) Uani 1 1 d . . . . .
N5 N 0.8735(3) 0.6715(3) 0.3770(2) 0.0364(7) Uani 1 1 d . . . . .
N6 N 0.6945(3) 0.6698(3) 0.2170(2) 0.0346(7) Uani 1 1 d . . . . .
N7 N 0.7151(3) 0.6723(3) 0.1286(2) 0.0364(7) Uani 1 1 d . . . . .
N8 N 0.6751(3) 0.7667(3) 0.1143(2) 0.0375(7) Uani 1 1 d . . . . .
N9 N 0.5436(3) 0.7233(3) -0.0449(2) 0.0369(7) Uani 1 1 d . . . . .
N10 N 0.3787(3) 0.5955(3) -0.1515(2) 0.0362(7) Uani 1 1 d . . . . .
N11 N 0.6282(4) 0.7433(4) 0.6501(4) 0.0599(11) Uani 1 1 d . . . . .
N12 N 1.0121(5) 0.7564(5) -0.0127(4) 0.0693(13) Uani 1 1 d . . . . .
C1 C 0.7313(5) 0.3661(5) 0.5878(4) 0.0552(11) Uani 1 1 d . . . . .
H1A H 0.6815 0.3227 0.5230 0.083 Uiso 1 1 calc R U . . .
H1B H 0.6767 0.4099 0.6290 0.083 Uiso 1 1 calc R U . . .
H1C H 0.7593 0.3101 0.6171 0.083 Uiso 1 1 calc R U . . .
C2 C 0.8525(4) 0.4546(4) 0.5788(3) 0.0422(9) Uani 1 1 d . . . . .
H2C H 0.8241 0.5072 0.5448 0.051 Uiso 1 1 calc R U . . .
H2D H 0.9090 0.4098 0.5391 0.051 Uiso 1 1 calc R U . . .
C3 C 0.9329(4) 0.5324(4) 0.6810(3) 0.0416(9) Uani 1 1 d . . . . .
H3A H 0.8785 0.5830 0.7174 0.050 Uiso 1 1 calc R U . . .
H3B H 0.9510 0.4790 0.7177 0.050 Uiso 1 1 calc R U . . .
C4 C 1.0610(4) 0.6115(4) 0.6784(3) 0.0370(8) Uani 1 1 d . . . . .
C5 C 1.2707(4) 0.6900(4) 0.6888(3) 0.0430(9) Uani 1 1 d . . . . .
H5 H 1.3624 0.6995 0.6971 0.052 Uiso 1 1 calc R U . . .
C6 C 1.2049(4) 0.7682(4) 0.6677(3) 0.0443(9) Uani 1 1 d . . . . .
H6 H 1.2418 0.8416 0.6595 0.053 Uiso 1 1 calc R U . . .
C7 C 0.9683(4) 0.7756(4) 0.6361(3) 0.0405(9) Uani 1 1 d . . . . .
H7A H 0.9905 0.8606 0.6756 0.049 Uiso 1 1 calc R U . . .
H7B H 0.8855 0.7384 0.6523 0.049 Uiso 1 1 calc R U . . .
C8 C 1.0248(4) 0.8290(3) 0.4805(3) 0.0360(8) Uani 1 1 d . . . . .
C9 C 1.1276(5) 0.9325(4) 0.5104(3) 0.0457(10) Uani 1 1 d . . . . .
H9 H 1.1610 0.9736 0.5770 0.055 Uiso 1 1 calc R U . . .
C10 C 1.1763(5) 0.9701(4) 0.4359(4) 0.0542(11) Uani 1 1 d . . . . .
H10 H 1.2462 1.0376 0.4524 0.065 Uiso 1 1 calc R U . . .
C11 C 1.1241(5) 0.9098(5) 0.3352(4) 0.0561(12) Uani 1 1 d . . . . .
H11 H 1.1595 0.9396 0.2874 0.067 Uiso 1 1 calc R U . . .
C12 C 1.0224(5) 0.8082(4) 0.3050(3) 0.0468(10) Uani 1 1 d . . . . .
H12 H 0.9886 0.7683 0.2383 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9728(4) 0.7685(4) 0.3800(3) 0.0370(8) Uani 1 1 d . . . . .
C14 C 0.6372(4) 0.7637(4) 0.2610(3) 0.0370(8) Uani 1 1 d . . . . .
C15 C 0.5902(5) 0.7965(4) 0.3531(3) 0.0479(10) Uani 1 1 d . . . . .
H15 H 0.5983 0.7546 0.3981 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5318(5) 0.8937(5) 0.3721(4) 0.0584(12) Uani 1 1 d . . . . .
H16 H 0.4971 0.9172 0.4310 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5225(6) 0.9594(5) 0.3053(4) 0.0619(13) Uani 1 1 d . . . . .
H17 H 0.4836 1.0258 0.3225 0.074 Uiso 1 1 calc R U . . .
C18 C 0.5684(5) 0.9293(4) 0.2160(4) 0.0528(11) Uani 1 1 d . . . . .
H18 H 0.5623 0.9732 0.1724 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6254(4) 0.8279(4) 0.1945(3) 0.0386(8) Uani 1 1 d . . . . .
C20 C 0.6736(4) 0.7800(4) 0.0149(3) 0.0434(9) Uani 1 1 d . . . . .
H20A H 0.6950 0.8653 0.0213 0.052 Uiso 1 1 calc R U . . .
H20B H 0.7403 0.7428 -0.0178 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4345(5) 0.7730(4) -0.0316(3) 0.0451(10) Uani 1 1 d . . . . .
H21 H 0.4319 0.8471 0.0138 0.054 Uiso 1 1 calc R U . . .
C22 C 0.3332(4) 0.6946(4) -0.0963(3) 0.0420(9) Uani 1 1 d . . . . .
H22 H 0.2465 0.7044 -0.1035 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5057(4) 0.6149(3) -0.1189(3) 0.0348(8) Uani 1 1 d . . . . .
C24 C 0.5983(4) 0.5347(4) -0.1578(3) 0.0393(8) Uani 1 1 d . . . . .
H24A H 0.6800 0.5851 -0.1640 0.047 Uiso 1 1 calc R U . . .
H24B H 0.5586 0.4811 -0.2239 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6330(4) 0.4579(4) -0.0950(3) 0.0427(9) Uani 1 1 d . . . . .
H25A H 0.5519 0.4109 -0.0844 0.051 Uiso 1 1 calc R U . . .
H25B H 0.6804 0.5105 -0.0307 0.051 Uiso 1 1 calc R U . . .
C26 C 0.7185(5) 0.3723(5) -0.1447(4) 0.0545(11) Uani 1 1 d . . . . .
H26A H 0.7597 0.3433 -0.0965 0.082 Uiso 1 1 calc R U . . .
H26B H 0.7858 0.4148 -0.1717 0.082 Uiso 1 1 calc R U . . .
H26C H 0.6638 0.3050 -0.1972 0.082 Uiso 1 1 calc R U . . .
H4WA H 0.9062 0.5557 0.0866 0.082 Uiso 1 1 d R U . . .
H4WB H 0.9114 0.4578 0.1178 0.082 Uiso 1 1 d R U . . .
H2WA H 0.9453 0.9636 0.1284 0.082 Uiso 1 1 d R U . . .
H2WB H 0.9077 1.0683 0.1280 0.082 Uiso 1 1 d 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 0.0181 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
N1 Cu1 O2 88.62(13) 2_766 .
N1 Cu1 N5 91.51(13) 2_766 .
N1 Cu1 N6 174.94(14) 2_766 .
N1 Cu1 N10 89.67(12) 2_766 2_665
N5 Cu1 O2 85.73(12) . .
N6 Cu1 O2 95.94(12) . .
N6 Cu1 N5 86.67(12) . .
N10 Cu1 O2 92.38(12) 2_665 .
N10 Cu1 N5 177.75(14) 2_665 .
N10 Cu1 N6 92.31(12) 2_665 .
Cu1 O2 H2A 125.2 . .
Cu1 O2 H2B 126.1 . .
H2A O2 H2B 108.7 . .
H2WA O2W H2WB 106.1 . .
H3WA O3W H3WB 109.5 . .
H4WA O4W H4WB 107.6 . .
C4 N1 Cu1 134.4(3) . 2_766
C4 N1 C5 107.2(3) . .
C5 N1 Cu1 118.3(3) . 2_766
C4 N2 C6 107.5(4) . .
C4 N2 C7 129.3(4) . .
C6 N2 C7 123.2(4) . .
N4 N3 C7 118.9(3) . .
N4 N3 C8 111.0(3) . .
C8 N3 C7 129.7(3) . .
N5 N4 N3 108.3(3) . .
N4 N5 Cu1 117.3(2) . .
N4 N5 C13 109.8(3) . .
C13 N5 Cu1 132.9(3) . .
N7 N6 Cu1 117.7(2) . .
N7 N6 C14 109.1(3) . .
C14 N6 Cu1 133.2(3) . .
N6 N7 N8 108.3(3) . .
N7 N8 C19 111.1(3) . .
N7 N8 C20 118.2(3) . .
C19 N8 C20 130.1(4) . .
C21 N9 C20 123.4(3) . .
C23 N9 C20 128.5(4) . .
C23 N9 C21 108.1(3) . .
C22 N10 Cu1 118.5(3) . 2_665
C23 N10 Cu1 134.2(3) . 2_665
C23 N10 C22 107.2(3) . .
O13 N11 O9 120(3) . .
O8 N11 O7 123.5(9) . .
O8 N11 O10 122.1(10) . .
O10 N11 O7 114.4(7) . .
O11 N11 O13 122(3) . .
O11 N11 O9 118.2(18) . .
O1 N12 O12 114(3) . .
O1 N12 O5 130(4) . .
O3 N12 O4 123.8(11) . .
O3 N12 O6 121.7(10) . .
O4 N12 O6 114.3(9) . .
O5 N12 O12 116(3) . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
C1 C2 H2C 109.2 . .
C1 C2 H2D 109.2 . .
C1 C2 C3 112.1(3) . .
H2C C2 H2D 107.9 . .
C3 C2 H2C 109.2 . .
C3 C2 H2D 109.2 . .
C2 C3 H3A 108.4 . .
C2 C3 H3B 108.4 . .
H3A C3 H3B 107.5 . .
C4 C3 C2 115.4(3) . .
C4 C3 H3A 108.4 . .
C4 C3 H3B 108.4 . .
N1 C4 N2 109.6(4) . .
N1 C4 C3 126.4(4) . .
N2 C4 C3 124.0(4) . .
N1 C5 H5 125.5 . .
C6 C5 N1 109.0(4) . .
C6 C5 H5 125.5 . .
N2 C6 H6 126.7 . .
C5 C6 N2 106.7(4) . .
C5 C6 H6 126.7 . .
N2 C7 N3 111.1(3) . .
N2 C7 H7A 109.4 . .
N2 C7 H7B 109.4 . .
N3 C7 H7A 109.4 . .
N3 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
N3 C8 C9 134.0(4) . .
N3 C8 C13 104.2(3) . .
C9 C8 C13 121.8(4) . .
C8 C9 H9 121.9 . .
C10 C9 C8 116.2(4) . .
C10 C9 H9 121.9 . .
C9 C10 H10 119.0 . .
C9 C10 C11 122.1(4) . .
C11 C10 H10 119.0 . .
C10 C11 H11 118.9 . .
C12 C11 C10 122.2(4) . .
C12 C11 H11 118.9 . .
C11 C12 H12 121.9 . .
C11 C12 C13 116.2(4) . .
C13 C12 H12 121.9 . .
N5 C13 C8 106.7(3) . .
N5 C13 C12 131.8(4) . .
C12 C13 C8 121.5(4) . .
N6 C14 C15 131.2(4) . .
N6 C14 C19 107.3(3) . .
C19 C14 C15 121.5(4) . .
C14 C15 H15 122.1 . .
C16 C15 C14 115.9(4) . .
C16 C15 H15 122.1 . .
C15 C16 H16 118.9 . .
C15 C16 C17 122.3(5) . .
C17 C16 H16 118.9 . .
C16 C17 H17 118.7 . .
C18 C17 C16 122.6(5) . .
C18 C17 H17 118.7 . .
C17 C18 H18 122.2 . .
C17 C18 C19 115.7(4) . .
C19 C18 H18 122.2 . .
N8 C19 C14 104.1(4) . .
N8 C19 C18 133.7(4) . .
C14 C19 C18 122.1(4) . .
N8 C20 H20A 109.5 . .
N8 C20 H20B 109.5 . .
N9 C20 N8 110.6(3) . .
N9 C20 H20A 109.5 . .
N9 C20 H20B 109.5 . .
H20A C20 H20B 108.1 . .
N9 C21 H21 126.6 . .
C22 C21 N9 106.7(4) . .
C22 C21 H21 126.6 . .
N10 C22 H22 125.6 . .
C21 C22 N10 108.8(4) . .
C21 C22 H22 125.6 . .
N9 C23 C24 124.2(3) . .
N10 C23 N9 109.1(3) . .
N10 C23 C24 126.7(3) . .
C23 C24 H24A 108.3 . .
C23 C24 H24B 108.3 . .
C23 C24 C25 115.7(3) . .
H24A C24 H24B 107.4 . .
C25 C24 H24A 108.3 . .
C25 C24 H24B 108.3 . .
C24 C25 H25A 109.3 . .
C24 C25 H25B 109.3 . .
C24 C25 C26 111.8(3) . .
H25A C25 H25B 107.9 . .
C26 C25 H25A 109.3 . .
C26 C25 H25B 109.3 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 2.431(3) .
Cu1 N1 2.021(3) 2_766
Cu1 N5 2.053(3) .
Cu1 N6 2.044(3) .
Cu1 N10 2.024(3) 2_665
O1 N12 1.14(3) .
O2 H2A 0.9403 .
O2 H2B 0.9430 .
O3 N12 1.173(11) .
O2W H2WA 0.8520 .
O2W H2WB 0.8658 .
O12 N12 1.31(3) .
O3W H3WA 0.8501 .
O3W H3WB 0.8501 .
O4 N12 1.208(10) .
O4W H4WA 0.8560 .
O4W H4WB 0.8445 .
O5 N12 1.15(2) .
O6 N12 1.248(9) .
O7 N11 1.239(8) .
O13 N11 1.187(18) .
O8 N11 1.126(9) .
O9 N11 1.264(17) .
O10 N11 1.232(9) .
O11 N11 1.126(19) .
N1 Cu1 2.021(3) 2_766
N1 C4 1.316(5) .
N1 C5 1.387(6) .
N2 C4 1.361(5) .
N2 C6 1.382(6) .
N2 C7 1.439(5) .
N3 N4 1.337(5) .
N3 C7 1.469(5) .
N3 C8 1.371(5) .
N4 N5 1.300(5) .
N5 C13 1.383(5) .
N6 N7 1.307(4) .
N6 C14 1.374(5) .
N7 N8 1.330(5) .
N8 C19 1.361(5) .
N8 C20 1.473(5) .
N9 C20 1.457(5) .
N9 C21 1.373(6) .
N9 C23 1.362(5) .
N10 Cu1 2.024(3) 2_665
N10 C22 1.395(5) .
N10 C23 1.313(5) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C1 C2 1.523(6) .
C2 H2C 0.9700 .
C2 H2D 0.9700 .
C2 C3 1.541(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.488(6) .
C5 H5 0.9300 .
C5 C6 1.339(6) .
C6 H6 0.9300 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.397(6) .
C8 C13 1.404(5) .
C9 H9 0.9300 .
C9 C10 1.371(7) .
C10 H10 0.9300 .
C10 C11 1.407(7) .
C11 H11 0.9300 .
C11 C12 1.375(7) .
C12 H12 0.9300 .
C12 C13 1.394(6) .
C14 C15 1.411(6) .
C14 C19 1.396(6) .
C15 H15 0.9300 .
C15 C16 1.371(7) .
C16 H16 0.9300 .
C16 C17 1.410(8) .
C17 H17 0.9300 .
C17 C18 1.370(8) .
C18 H18 0.9300 .
C18 C19 1.404(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21 0.9300 .
C21 C22 1.334(6) .
C22 H22 0.9300 .
C23 C24 1.503(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 C25 1.525(6) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.530(6) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
