data_2
_audit_creation_date               2020-02-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C26 H22 Cu N4 O6, 2(H2 O)'
_chemical_formula_sum              'C26 H26 Cu N4 O8'
_chemical_formula_weight           586.05
_chemical_melting_point            ?
_chemical_oxdiff_formula           'Cu C H O N S'
_chemical_oxdiff_usercomment       Jl10091503
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'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     9.3074(9)
_cell_length_b                     12.2958(11)
_cell_length_c                     22.468(2)
_cell_angle_alpha                  90
_cell_angle_beta                   101.5400(10)
_cell_angle_gamma                  90
_cell_volume                       2519.3(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      5662
_cell_measurement_temperature      298(2)
_cell_measurement_theta_max        26.3151
_cell_measurement_theta_min        2.9973
_shelx_estimated_absorpt_T_max     0.888
_shelx_estimated_absorpt_T_min     0.807
_exptl_absorpt_coefficient_mu      0.926
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.96747
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              blue
_exptl_crystal_colour_primary      blue
_exptl_crystal_density_diffrn      1.545
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1212
_exptl_crystal_size_max            0.242
_exptl_crystal_size_mid            0.137
_exptl_crystal_size_min            0.131
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0469
_diffrn_reflns_av_unetI/netI       0.0418
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         26
_diffrn_reflns_limit_l_min         -26
_diffrn_reflns_number              19425
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          24.995
_diffrn_reflns_theta_max           24.995
_diffrn_reflns_theta_min           1.850
_diffrn_ambient_temperature        298(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.2542
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -37.00   82.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204    0.0000   60.0000 119

#__ type_ start__ end____ width___ exp.time_
  2 omega   31.00   90.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204 -147.0000  131.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega  -72.00  -22.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0454  124.0000 -117.0000 50
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Eos, Gemini'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0114368000
_diffrn_orient_matrix_UB_12        0.0252063000
_diffrn_orient_matrix_UB_13        -0.0229345000
_diffrn_orient_matrix_UB_21        0.0319703000
_diffrn_orient_matrix_UB_22        0.0108689000
_diffrn_orient_matrix_UB_23        0.0456335000
_diffrn_orient_matrix_UB_31        0.0256099000
_diffrn_orient_matrix_UB_32        -0.0022949000
_diffrn_orient_matrix_UB_33        -0.0355531000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3207
_reflns_number_total               4439
_reflns_odcompleteness_completeness  99.76
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       26.32
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      ?
_refine_diff_density_max           0.819
_refine_diff_density_min           -1.497
_refine_diff_density_rms           0.121
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.067
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       388
_refine_ls_number_reflns           4439
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1122
_refine_ls_R_factor_gt             0.0857
_refine_ls_restrained_S_all        1.067
_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)+(0.1330P)²+10.1259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2356
_refine_ls_wR_factor_ref           0.2630
_refine_special_details            ?
_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 O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(N3) = Uanis(C25) = Uanis(C26) = Uanis(C28) = Uanis(C27) =
Uanis(N5) = Uanis(C30) = Uanis(N4) = Uanis(C29) = Uanis(C32) = Uanis(C31)
Uanis(O11) = Uanis(O5) = Uanis(O12) = Uanis(O10)
3. Others
 Fixed Sof: O5(0.5) H5A(0.5) H5B(0.5) O6(0.5) O7(0.5) O8(0.5) O9(0.5) N2(0.5)
 N3(0.5) N4(0.5) N5(0.5) C21(0.5) C22(0.5) C23(0.5) C24(0.5) C25(0.5) H25A(0.5)
 H25B(0.5) C26(0.5) H26A(0.5) H26B(0.5) C27(0.5) H27A(0.5) H27B(0.5) C28(0.5)
 H28A(0.5) H28B(0.5) C29(0.5) H29A(0.5) H29B(0.5) C30(0.5) H30A(0.5) H30B(0.5)
 C31(0.5) H31A(0.5) H31B(0.5) C32(0.5) H32A(0.5) H32B(0.5) O10(0.5) H10A(0.5)
 H10B(0.5) O11(0.5) H11A(0.5) H11B(0.5) O12(0.5) H12A(0.5) H12B(0.5)
4.a Free rotating group:
 O5(H5A,H5B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B)
4.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
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 0.30909(10) 0.11750(6) 0.47934(3) 0.0512(4) Uani 1 1 d . . . . .
 O1 O 0.5160(6) 0.1177(3) 0.52788(18) 0.0456(11) Uani 1 1 d . . . . .
 O2 O 0.7361(5) 0.0472(3) 0.53051(17) 0.0423(10) Uani 1 1 d . . . . .
 O3 O 1.0898(5) 0.1704(3) 0.43992(19) 0.0462(11) Uani 1 1 d . . . . .
 O4 O 1.2548(6) 0.2891(4) 0.4827(2) 0.0567(13) Uani 1 1 d . . . . .
 O5 O -0.3704(19) 0.4951(16) 0.6426(8) 0.109(2) Uani 0.5 1 d . . P A 2
 H5A H -0.285358 0.500811 0.666915 0.163 Uiso 0.5 1 d G . P A 2
 H5B H -0.432629 0.490175 0.666628 0.163 Uiso 0.5 1 d G . P A 2
 O6 O 0.149(2) 0.0883(19) 0.7699(10) 0.059(5) Uani 0.5 1 d . . P B 1
 O7 O 0.106(2) 0.0534(16) 0.7730(9) 0.066(6) Uani 0.5 1 d . . P C 2
 O8 O -0.486(2) 0.3850(18) 0.6869(9) 0.043(4) Uani 0.5 1 d . . P B 1
 O9 O -0.524(2) 0.3578(15) 0.6939(10) 0.042(4) Uani 0.5 1 d . . P C 2
 N1 N 0.2362(6) 0.1089(4) 0.5651(2) 0.0419(13) Uani 1 1 d . . . . .
 N2 N -0.0489(18) 0.1931(11) 0.7336(6) 0.0534(12) Uani 0.5 1 d . . P B 1
 N3 N -0.0741(18) 0.1558(11) 0.7239(6) 0.0534(12) Uani 0.5 1 d . . P C 2
 N4 N -0.2944(14) 0.3053(10) 0.7328(4) 0.0534(12) Uani 0.5 1 d . . P B 1
 N5 N -0.3511(14) 0.2219(10) 0.7296(4) 0.0534(12) Uani 0.5 1 d . . P C 2
 N6 N -0.6116(7) 0.3587(5) 0.8957(2) 0.0535(15) Uani 1 1 d . . . . .
 C1 C 0.6470(8) 0.1237(5) 0.5185(2) 0.0419(15) Uani 1 1 d . . . . .
 C2 C 0.6910(8) 0.2269(5) 0.4938(3) 0.0476(16) Uani 1 1 d . . . . .
 H2 H 0.623376 0.285642 0.488603 0.057 Uiso 1 1 calc R . . . .
 C3 C 0.8191(8) 0.2420(5) 0.4785(3) 0.0419(15) Uani 1 1 d . . . . .
 H3 H 0.887240 0.183696 0.486201 0.050 Uiso 1 1 calc R . . . .
 C4 C 0.8669(8) 0.3406(5) 0.4506(3) 0.0463(16) Uani 1 1 d . . . . .
 C5 C 1.0144(8) 0.3562(5) 0.4448(3) 0.0424(15) Uani 1 1 d . . . . .
 C6 C 1.0572(8) 0.4550(5) 0.4251(3) 0.0496(17) Uani 1 1 d . . . . .
 H6 H 1.157488 0.466485 0.423827 0.060 Uiso 1 1 calc R . . . .
 C7 C 0.9574(8) 0.5377(5) 0.4071(3) 0.0476(16) Uani 1 1 d . . . . .
 H7 H 0.988503 0.604882 0.392984 0.057 Uiso 1 1 calc R . . . .
 C8 C 0.8135(8) 0.5218(5) 0.4098(3) 0.0520(18) Uani 1 1 d . . . . .
 H8 H 0.743902 0.577499 0.396272 0.062 Uiso 1 1 calc R . . . .
 C9 C 0.7682(8) 0.4258(5) 0.4319(3) 0.0486(17) Uani 1 1 d . . . . .
 H9 H 0.668180 0.417301 0.434560 0.058 Uiso 1 1 calc R . . . .
 C10 C 1.1247(9) 0.2675(5) 0.4573(3) 0.0498(17) Uani 1 1 d . . . . .
 C11 C 0.1331(8) 0.0394(5) 0.5743(3) 0.0468(16) Uani 1 1 d . . . . .
 H11 H 0.100054 -0.013947 0.544079 0.056 Uiso 1 1 calc R . . . .
 C12 C 0.0716(8) 0.0406(6) 0.6253(3) 0.0472(16) Uani 1 1 d . . . . .
 H12 H -0.001213 -0.010886 0.630327 0.057 Uiso 1 1 calc R . . . .
 C13 C 0.1196(8) 0.1195(6) 0.6692(3) 0.0496(18) Uani 1 1 d . . . . .
 C14 C 0.2250(8) 0.1923(5) 0.6602(3) 0.0510(18) Uani 1 1 d . . . . .
 H14 H 0.258102 0.247577 0.689265 0.061 Uiso 1 1 calc R . . . .
 C15 C 0.2823(8) 0.1839(5) 0.6081(3) 0.0487(16) Uani 1 1 d . . . . .
 H15 H 0.357231 0.233141 0.602532 0.058 Uiso 1 1 calc R . . . .
 C16 C -0.6230(10) 0.2619(7) 0.8665(3) 0.068(2) Uani 1 1 d . . . . .
 H16 H -0.672647 0.203862 0.881696 0.082 Uiso 1 1 calc R . . . .
 C17 C -0.5643(11) 0.2448(10) 0.8152(4) 0.085(3) Uani 1 1 d . . . . .
 H17 H -0.573749 0.175738 0.795880 0.102 Uiso 1 1 calc R . . . .
 C18 C -0.4925(10) 0.3279(11) 0.7921(3) 0.082(3) Uani 1 1 d . . . . .
 C19 C -0.4812(10) 0.4243(9) 0.8226(3) 0.076(3) Uani 1 1 d . . . . .
 H19 H -0.432121 0.483764 0.808460 0.091 Uiso 1 1 calc R . . . .
 C20 C -0.5407(9) 0.4361(7) 0.8738(3) 0.063(2) Uani 1 1 d . . . . .
 H20 H -0.529556 0.504114 0.894326 0.075 Uiso 1 1 calc R . . . .
 C21 C 0.077(3) 0.132(2) 0.7238(13) 0.033(6) Uani 0.5 1 d . . P B 1
 C22 C 0.045(3) 0.1068(18) 0.7305(11) 0.034(6) Uani 0.5 1 d . . P C 2
 C23 C -0.4248(19) 0.3464(18) 0.7313(8) 0.044(4) Uani 0.5 1 d . . P B 1
 C24 C -0.454(2) 0.2952(12) 0.7358(7) 0.042(4) Uani 0.5 1 d . . P C 2
 C25 C -0.1704(19) 0.2026(13) 0.6697(6) 0.0534(12) Uani 0.5 1 d . . P B 1
 H25A H -0.124148 0.200601 0.633646 0.064 Uiso 0.5 1 calc R . P B 1
 H25B H -0.246737 0.145564 0.666078 0.064 Uiso 0.5 1 calc R . P B 1
 C26 C -0.1371(18) 0.2528(13) 0.6850(6) 0.0534(12) Uani 0.5 1 d . . P C 2
 H26A H -0.122788 0.322352 0.707606 0.064 Uiso 0.5 1 calc R . P C 2
 H26B H -0.098181 0.258640 0.647189 0.064 Uiso 0.5 1 calc R . P C 2
 C27 C -0.2263(18) 0.3077(12) 0.6792(5) 0.0534(12) Uani 0.5 1 d . . P B 1
 H27A H -0.299787 0.329771 0.643028 0.064 Uiso 0.5 1 calc R . P B 1
 H27B H -0.145555 0.361532 0.685407 0.064 Uiso 0.5 1 calc R . P B 1
 C28 C -0.2950(17) 0.2144(12) 0.6734(5) 0.0534(12) Uani 0.5 1 d . . P C 2
 H28A H -0.355359 0.259927 0.641573 0.064 Uiso 0.5 1 calc R . P C 2
 H28B H -0.300687 0.138148 0.658916 0.064 Uiso 0.5 1 calc R . P C 2
 C29 C -0.1942(17) 0.2648(12) 0.7875(5) 0.0534(12) Uani 0.5 1 d . . P B 1
 H29A H -0.108971 0.314351 0.797656 0.064 Uiso 0.5 1 calc R . P B 1
 H29B H -0.245584 0.265103 0.822028 0.064 Uiso 0.5 1 calc R . P B 1
 C30 C -0.2659(17) 0.1615(12) 0.7811(5) 0.0534(12) Uani 0.5 1 d . . P C 2
 H30A H -0.273234 0.082425 0.772598 0.064 Uiso 0.5 1 calc R . P C 2
 H30B H -0.305171 0.175847 0.818127 0.064 Uiso 0.5 1 calc R . P C 2
 C31 C -0.144(2) 0.1581(13) 0.7795(6) 0.0534(12) Uani 0.5 1 d . . P B 1
 H31A H -0.223627 0.107658 0.761687 0.064 Uiso 0.5 1 calc R . P B 1
 H31B H -0.084814 0.127038 0.817276 0.064 Uiso 0.5 1 calc R . P B 1
 C32 C -0.0986(18) 0.1992(13) 0.7913(6) 0.0534(12) Uani 0.5 1 d . . P C 2
 H32A H -0.035114 0.161039 0.825581 0.064 Uiso 0.5 1 calc R . P C 2
 H32B H -0.086707 0.278890 0.796242 0.064 Uiso 0.5 1 calc R . P C 2
 O10 O -0.4748(19) 0.4421(16) 0.5566(9) 0.109(2) Uani 0.5 1 d . . P D 2
 H10A H -0.526062 0.486316 0.574252 0.163 Uiso 0.5 1 d G . P D 2
 H10B H -0.514638 0.377853 0.553929 0.163 Uiso 0.5 1 d G . P D 2
 O11 O 1.456(2) 0.4511(14) 0.4813(8) 0.109(2) Uani 0.5 1 d . . P E -1
 H11A H 1.489449 0.402322 0.459553 0.163 Uiso 0.5 1 d G . P E -1
 H11B H 1.429597 0.414265 0.510382 0.163 Uiso 0.5 1 d G . P E -1
 O12 O -0.360(2) 0.4818(16) 0.5947(9) 0.109(2) Uani 0.5 1 d . . P F 1
 H12A H -0.268172 0.462841 0.601707 0.163 Uiso 0.5 1 d G . P F 1
 H12B H -0.369364 0.546587 0.578817 0.163 Uiso 0.5 1 d G . P F 1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.014(5) . ?
 Cu1 O2 2.071(4) 3_656 ?
 Cu1 O3 2.157(5) 1_455 ?
 Cu1 O4 2.174(4) 1_455 ?
 Cu1 N1 2.170(5) . ?
 Cu1 N6 2.172(6) 4_665 ?
 Cu1 C10 2.500(6) 1_455 ?
 O1 C1 1.281(8) . ?
 O2 C1 1.247(7) . ?
 O3 C10 1.277(8) . ?
 O4 C10 1.260(9) . ?
 O5 H5A 0.8702 . ?
 O5 H5B 0.8697 . ?
 O6 C21 1.24(4) . ?
 O7 C22 1.20(4) . ?
 O8 C23 1.15(3) . ?
 O9 C24 1.28(3) . ?
 N1 C11 1.332(9) . ?
 N1 C15 1.342(8) . ?
 N2 C21 1.44(3) . ?
 N2 C25 1.65(2) . ?
 N2 C31 1.54(2) . ?
 N3 C22 1.24(3) . ?
 N3 C26 1.53(2) . ?
 N3 C32 1.663(18) . ?
 N4 C23 1.31(2) . ?
 N4 C27 1.468(17) . ?
 N4 C29 1.473(16) . ?
 N5 C24 1.34(2) . ?
 N5 C28 1.463(16) . ?
 N5 C30 1.466(16) . ?
 N6 C16 1.352(9) . ?
 N6 C20 1.308(10) . ?
 C1 C2 1.476(9) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.318(10) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.473(9) . ?
 C4 C5 1.418(10) . ?
 C4 C9 1.402(9) . ?
 C5 C6 1.379(9) . ?
 C5 C10 1.486(9) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.382(9) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.367(10) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.379(10) . ?
 C9 H9 0.9500 . ?
 C11 H11 0.9500 . ?
 C11 C12 1.380(9) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.392(10) . ?
 C13 C14 1.373(11) . ?
 C13 C21 1.37(3) . ?
 C13 C22 1.67(2) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.384(10) . ?
 C15 H15 0.9500 . ?
 C16 H16 0.9500 . ?
 C16 C17 1.388(12) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.377(15) . ?
 C18 C19 1.361(15) . ?
 C18 C23 1.632(19) . ?
 C18 C24 1.440(19) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.382(10) . ?
 C20 H20 0.9500 . ?
 C25 H25A 0.9900 . ?
 C25 H25B 0.9900 . ?
 C25 C27 1.425(19) . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C28 1.52(2) . ?
 C27 H27A 0.9900 . ?
 C27 H27B 0.9900 . ?
 C28 H28A 0.9900 . ?
 C28 H28B 0.9900 . ?
 C29 H29A 0.9900 . ?
 C29 H29B 0.9900 . ?
 C29 C31 1.42(2) . ?
 C30 H30A 0.9900 . ?
 C30 H30B 0.9900 . ?
 C30 C32 1.60(2) . ?
 C31 H31A 0.9900 . ?
 C31 H31B 0.9900 . ?
 C32 H32A 0.9900 . ?
 C32 H32B 0.9900 . ?
 O10 H10A 0.8699 . ?
 O10 H10B 0.8702 . ?
 O11 H11A 0.8699 . ?
 O11 H11B 0.8698 . ?
 O12 H12A 0.8700 . ?
 O12 H12B 0.8698 . ?

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 O2 102.17(17) . 3_656 ?
 O1 Cu1 O3 161.05(16) . 1_455 ?
 O1 Cu1 O4 100.59(18) . 1_455 ?
 O1 Cu1 N1 87.4(2) . . ?
 O1 Cu1 N6 90.9(2) . 4_665 ?
 O1 Cu1 C10 130.6(2) . 1_455 ?
 O2 Cu1 O3 95.49(17) 3_656 1_455 ?
 O2 Cu1 O4 155.3(2) 3_656 1_455 ?
 O2 Cu1 N1 87.38(17) 3_656 . ?
 O2 Cu1 N6 97.8(2) 3_656 4_665 ?
 O2 Cu1 C10 125.7(2) 3_656 1_455 ?
 O3 Cu1 O4 60.93(18) 1_455 1_455 ?
 O3 Cu1 N1 86.60(18) 1_455 . ?
 O3 Cu1 N6 93.53(19) 1_455 4_665 ?
 O3 Cu1 C10 30.7(2) 1_455 1_455 ?
 O4 Cu1 C10 30.2(2) 1_455 1_455 ?
 N1 Cu1 O4 84.29(18) . 1_455 ?
 N1 Cu1 N6 174.7(2) . 4_665 ?
 N1 Cu1 C10 83.5(2) . 1_455 ?
 N6 Cu1 O4 91.2(2) 4_665 1_455 ?
 N6 Cu1 C10 93.9(2) 4_665 1_455 ?
 C1 O1 Cu1 138.5(4) . . ?
 C1 O2 Cu1 127.0(5) . 3_656 ?
 C10 O3 Cu1 89.7(4) . 1_655 ?
 C10 O4 Cu1 89.4(4) . 1_655 ?
 H5A O5 H5B 104.5 . . ?
 C11 N1 Cu1 122.2(4) . . ?
 C11 N1 C15 117.8(6) . . ?
 C15 N1 Cu1 119.6(5) . . ?
 C21 N2 C25 109.9(15) . . ?
 C21 N2 C31 123.1(14) . . ?
 C31 N2 C25 102.6(13) . . ?
 C22 N3 C26 132.7(17) . . ?
 C22 N3 C32 109.1(15) . . ?
 C26 N3 C32 99.5(11) . . ?
 C23 N4 C27 121.4(13) . . ?
 C23 N4 C29 125.5(13) . . ?
 C27 N4 C29 112.7(11) . . ?
 C24 N5 C28 121.1(12) . . ?
 C24 N5 C30 122.9(11) . . ?
 C28 N5 C30 114.7(10) . . ?
 C16 N6 Cu1 122.0(6) . 4_466 ?
 C20 N6 Cu1 120.7(4) . 4_466 ?
 C20 N6 C16 117.1(7) . . ?
 O1 C1 C2 117.2(5) . . ?
 O2 C1 O1 122.4(6) . . ?
 O2 C1 C2 120.4(7) . . ?
 C1 C2 H2 118.2 . . ?
 C3 C2 C1 123.6(6) . . ?
 C3 C2 H2 118.2 . . ?
 C2 C3 H3 116.8 . . ?
 C2 C3 C4 126.3(6) . . ?
 C4 C3 H3 116.8 . . ?
 C5 C4 C3 122.1(6) . . ?
 C9 C4 C3 120.5(7) . . ?
 C9 C4 C5 117.4(6) . . ?
 C4 C5 C10 121.9(6) . . ?
 C6 C5 C4 119.8(6) . . ?
 C6 C5 C10 118.3(7) . . ?
 C5 C6 H6 119.3 . . ?
 C5 C6 C7 121.5(7) . . ?
 C7 C6 H6 119.3 . . ?
 C6 C7 H7 120.4 . . ?
 C8 C7 C6 119.2(6) . . ?
 C8 C7 H7 120.4 . . ?
 C7 C8 H8 119.6 . . ?
 C7 C8 C9 120.8(6) . . ?
 C9 C8 H8 119.6 . . ?
 C4 C9 H9 119.4 . . ?
 C8 C9 C4 121.2(7) . . ?
 C8 C9 H9 119.4 . . ?
 O3 C10 Cu1 59.6(3) . 1_655 ?
 O3 C10 C5 120.3(7) . . ?
 O4 C10 Cu1 60.4(3) . 1_655 ?
 O4 C10 O3 119.9(6) . . ?
 O4 C10 C5 119.8(6) . . ?
 C5 C10 Cu1 179.4(5) . 1_655 ?
 N1 C11 H11 118.2 . . ?
 N1 C11 C12 123.6(6) . . ?
 C12 C11 H11 118.2 . . ?
 C11 C12 H12 121.1 . . ?
 C11 C12 C13 117.9(7) . . ?
 C13 C12 H12 121.1 . . ?
 C12 C13 C22 113.1(10) . . ?
 C14 C13 C12 119.2(6) . . ?
 C14 C13 C22 127.6(10) . . ?
 C21 C13 C12 127.1(12) . . ?
 C21 C13 C14 113.6(11) . . ?
 C13 C14 H14 120.5 . . ?
 C13 C14 C15 118.9(6) . . ?
 C15 C14 H14 120.5 . . ?
 N1 C15 C14 122.5(7) . . ?
 N1 C15 H15 118.7 . . ?
 C14 C15 H15 118.7 . . ?
 N6 C16 H16 119.0 . . ?
 N6 C16 C17 122.0(10) . . ?
 C17 C16 H16 119.0 . . ?
 C16 C17 H17 120.0 . . ?
 C18 C17 C16 120.1(9) . . ?
 C18 C17 H17 120.0 . . ?
 C17 C18 C23 135.7(11) . . ?
 C17 C18 C24 110.3(11) . . ?
 C19 C18 C17 116.8(8) . . ?
 C19 C18 C23 107.2(12) . . ?
 C19 C18 C24 132.6(13) . . ?
 C18 C19 H19 119.8 . . ?
 C18 C19 C20 120.5(10) . . ?
 C20 C19 H19 119.8 . . ?
 N6 C20 C19 123.5(8) . . ?
 N6 C20 H20 118.2 . . ?
 C19 C20 H20 118.2 . . ?
 O6 C21 N2 115(2) . . ?
 O6 C21 C13 120(2) . . ?
 C13 C21 N2 126(2) . . ?
 O7 C22 N3 129(2) . . ?
 O7 C22 C13 120(2) . . ?
 N3 C22 C13 111(2) . . ?
 O8 C23 N4 118.4(16) . . ?
 O8 C23 C18 125.5(16) . . ?
 N4 C23 C18 115.9(16) . . ?
 O9 C24 N5 126.3(16) . . ?
 O9 C24 C18 107.5(15) . . ?
 N5 C24 C18 125.8(13) . . ?
 N2 C25 H25A 112.2 . . ?
 N2 C25 H25B 112.2 . . ?
 H25A C25 H25B 109.8 . . ?
 C27 C25 N2 98.1(11) . . ?
 C27 C25 H25A 112.2 . . ?
 C27 C25 H25B 112.2 . . ?
 N3 C26 H26A 112.6 . . ?
 N3 C26 H26B 112.6 . . ?
 H26A C26 H26B 110.1 . . ?
 C28 C26 N3 95.9(13) . . ?
 C28 C26 H26A 112.6 . . ?
 C28 C26 H26B 112.6 . . ?
 N4 C27 H27A 109.7 . . ?
 N4 C27 H27B 109.7 . . ?
 C25 C27 N4 109.6(12) . . ?
 C25 C27 H27A 109.7 . . ?
 C25 C27 H27B 109.7 . . ?
 H27A C27 H27B 108.2 . . ?
 N5 C28 C26 109.5(11) . . ?
 N5 C28 H28A 109.8 . . ?
 N5 C28 H28B 109.8 . . ?
 C26 C28 H28A 109.8 . . ?
 C26 C28 H28B 109.8 . . ?
 H28A C28 H28B 108.2 . . ?
 N4 C29 H29A 109.2 . . ?
 N4 C29 H29B 109.2 . . ?
 H29A C29 H29B 107.9 . . ?
 C31 C29 N4 112.2(11) . . ?
 C31 C29 H29A 109.2 . . ?
 C31 C29 H29B 109.2 . . ?
 N5 C30 H30A 109.9 . . ?
 N5 C30 H30B 109.9 . . ?
 N5 C30 C32 108.9(12) . . ?
 H30A C30 H30B 108.3 . . ?
 C32 C30 H30A 109.9 . . ?
 C32 C30 H30B 109.9 . . ?
 N2 C31 H31A 112.9 . . ?
 N2 C31 H31B 112.9 . . ?
 C29 C31 N2 94.3(13) . . ?
 C29 C31 H31A 112.9 . . ?
 C29 C31 H31B 112.9 . . ?
 H31A C31 H31B 110.3 . . ?
 N3 C32 H32A 112.8 . . ?
 N3 C32 H32B 112.8 . . ?
 C30 C32 N3 94.7(11) . . ?
 C30 C32 H32A 112.8 . . ?
 C30 C32 H32B 112.8 . . ?
 H32A C32 H32B 110.2 . . ?
 H10A O10 H10B 109.4 . . ?
 H11A O11 H11B 104.4 . . ?
 H12A O12 H12B 109.5 . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
  _geom_hbond_publ_flag
 O5 H5A O7 0.87 2.03 2.88(3) 165.2 2_556 yes
 O5 H5B O9 0.87 1.99 2.62(2) 128.8 . yes
 C3 H3 O3 0.95 2.33 2.957(8) 122.7 . yes
 C27 H27A O12 0.99 2.18 2.97(2) 135.3 . yes
 O11 H11B O4 0.87 2.24 2.739(17) 116.7 . yes

_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
;
_oxdiff_exptl_absorpt_empirical_full_max  3.328
_oxdiff_exptl_absorpt_empirical_full_min  0.383
