data_2
_audit_creation_date               2020-04-28
_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           '0.13(C416 H256 Cu24 N48 O96)'
_chemical_formula_sum              'C52 H32 Cu3 N6 O12'
_chemical_formula_weight           1123.45
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C H O N S Mn'
_chemical_oxdiff_usercomment       JL11030406
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'
 'Cu' 'Cu' -1.9646 0.5888
 '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'

_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        'orthorhombic'
_space_group_IT_number             64
_space_group_name_H-M_alt          'C m c e'
_space_group_name_Hall             '-C 2bc 2'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y+1/2, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x, -y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1, z+1/2'
 '-x+1/2, y+1, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x, y-1/2, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x, y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, y, -z-1/2'
 'x+1/2, -y, z-1/2'
 '-x+1/2, y+1/2, z'

_cell_length_a                     38.5522(13)
_cell_length_b                     26.8471(7)
_cell_length_c                     23.4613(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       24282.8(11)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      1941
_cell_measurement_temperature      120.00(10)
_cell_measurement_theta_max        26.3009
_cell_measurement_theta_min        3.3026
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.850
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.81894
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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      0.615
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               4552
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.11
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0693
_diffrn_reflns_av_unetI/netI       0.0600
_diffrn_reflns_Laue_measured_fraction_full  0.987
_diffrn_reflns_Laue_measured_fraction_max  0.967
_diffrn_reflns_limit_h_max         46
_diffrn_reflns_limit_h_min         -47
_diffrn_reflns_limit_k_max         32
_diffrn_reflns_limit_k_min         -32
_diffrn_reflns_limit_l_max         28
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              40545
_diffrn_reflns_point_group_measured_fraction_full  0.987
_diffrn_reflns_point_group_measured_fraction_max  0.967
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           71.937
_diffrn_reflns_theta_min           3.794
_diffrn_ambient_temperature        120.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.2542
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.987
_diffrn_measured_fraction_theta_max  0.967
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00   19.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642  -37.0000   90.0000 55
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Eos, Gemini'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_UB_11        -0.0184556000
_diffrn_orient_matrix_UB_12        0.0240425000
_diffrn_orient_matrix_UB_13        -0.0103008000
_diffrn_orient_matrix_UB_21        0.0250526000
_diffrn_orient_matrix_UB_22        0.0128048000
_diffrn_orient_matrix_UB_23        -0.0151315000
_diffrn_orient_matrix_UB_31        -0.0072059000
_diffrn_orient_matrix_UB_32        -0.0167017000
_diffrn_orient_matrix_UB_33        -0.0262185000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     '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                  6655
_reflns_number_total               11713
_reflns_odcompleteness_completeness  99.42
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_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      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           1.485
_refine_diff_density_min           -0.711
_refine_diff_density_rms           0.059
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.055
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       339
_refine_ls_number_reflns           11713
_refine_ls_number_restraints       3
_refine_ls_R_factor_all            0.0985
_refine_ls_R_factor_gt             0.0698
_refine_ls_restrained_S_all        1.056
_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)+(0.1371P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2158
_refine_ls_wR_factor_ref           0.2424
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N6-C3
 1.47 with sigma of 0.02
 N7_$1-C3
 1.47 with sigma of 0.02
 N6-N7
 1.24 with sigma of 0.02
3. Others
 Fixed Sof: N6(0.5) N7(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C23(H23), C24(H24), C26(H26), C27(H27),
 C33(H33), C34(H34), C36(H36), C37(H37), C43(H43), C44(H44), C46(H46), C47(H47)
;
_atom_sites_solution_hydrogens     geom
_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 0.17275(2) 0.61437(2) 0.20622(2) 0.06180(19) Uani 1 1 d . . . . .
 Cu2 Cu 0.250000 0.63072(2) 0.250000 0.0571(2) Uani 1 2 d S T P . .
 O1 O 0.18859(8) 0.55961(10) 0.15929(11) 0.0814(7) Uani 1 1 d . . . . .
 O2 O 0.24105(8) 0.57228(11) 0.19508(13) 0.0904(8) Uani 1 1 d . . . . .
 O3 O 0.33310(9) 0.44035(11) -0.19890(11) 0.0900(9) Uani 1 1 d . . . . .
 O4 O 0.30349(7) 0.37180(9) -0.22105(10) 0.0717(7) Uani 1 1 d . . . . .
 O5 O 0.31859(8) 0.17642(10) 0.16485(12) 0.0805(7) Uani 1 1 d . . . . .
 O6 O 0.26453(8) 0.18517(10) 0.19642(12) 0.0812(7) Uani 1 1 d . . . . .
 N1 N 0.12069(10) 0.61416(14) 0.20433(15) 0.0851(10) Uani 1 1 d . . . . .
 N3 N 0.27527(12) 0.38129(11) 0.04735(14) 0.0948(12) Uani 1 1 d . . . . .
 C1 C 0.10236(15) 0.5789(3) 0.2242(3) 0.141(2) Uani 1 1 d . . . . .
 H1 H 0.113688 0.551817 0.240433 0.169 Uiso 1 1 calc R . . . .
 C2 C 0.0669(2) 0.5786(4) 0.2231(4) 0.185(4) Uani 1 1 d . . . . .
 H2 H 0.055293 0.551524 0.239012 0.222 Uiso 1 1 calc R . . . .
 C3 C 0.04809(19) 0.6152(4) 0.2003(4) 0.169(4) Uani 1 1 d D . . . .
 C4 C 0.0686(2) 0.6501(4) 0.1797(4) 0.180(4) Uani 1 1 d . . . . .
 H4 H 0.057975 0.677086 0.161975 0.216 Uiso 1 1 calc R . . . .
 C5 C 0.10275(15) 0.6501(3) 0.1819(3) 0.138(2) Uani 1 1 d . . . . .
 H5 H 0.114584 0.677214 0.166716 0.166 Uiso 1 1 calc R . . . .
 N6 N 0.0109(4) 0.6295(8) 0.1880(9) 0.200(9) Uani 0.5 1 d D . . . .
 N7 N -0.0104(3) 0.5980(8) 0.2098(10) 0.205(9) Uani 0.5 1 d D . . . .
 C21 C 0.21989(12) 0.54854(13) 0.16466(14) 0.0712(10) Uani 1 1 d . . . . .
 C22 C 0.23397(12) 0.50436(13) 0.13442(15) 0.0748(10) Uani 1 1 d . . . . .
 C23 C 0.21926(13) 0.48821(15) 0.08364(16) 0.0885(13) Uani 1 1 d . . . . .
 H23 H 0.199751 0.504236 0.069229 0.106 Uiso 1 1 calc R . . . .
 C24 C 0.23348(14) 0.44834(15) 0.05434(16) 0.0970(15) Uani 1 1 d . . . . .
 H24 H 0.224118 0.438520 0.019581 0.116 Uiso 1 1 calc R . . . .
 C25 C 0.26148(14) 0.42327(13) 0.07669(16) 0.0853(13) Uani 1 1 d . . . . .
 C26 C 0.27519(13) 0.43793(15) 0.12766(17) 0.0889(13) Uani 1 1 d . . . . .
 H26 H 0.293510 0.420155 0.143521 0.107 Uiso 1 1 calc R . . . .
 C27 C 0.26210(12) 0.47881(15) 0.15570(17) 0.0851(12) Uani 1 1 d . . . . .
 H27 H 0.272391 0.489339 0.189469 0.102 Uiso 1 1 calc R . . . .
 C31 C 0.31487(11) 0.40570(15) -0.18378(15) 0.0735(10) Uani 1 1 d . . . . .
 C32 C 0.30471(12) 0.39802(14) -0.12421(15) 0.0750(10) Uani 1 1 d . . . . .
 C33 C 0.29025(12) 0.35406(14) -0.10483(15) 0.0799(11) Uani 1 1 d . . . . .
 H33 H 0.287011 0.327847 -0.130198 0.096 Uiso 1 1 calc R . . . .
 C34 C 0.28048(13) 0.34824(15) -0.04843(16) 0.0848(12) Uani 1 1 d . . . . .
 H34 H 0.270323 0.318674 -0.036260 0.102 Uiso 1 1 calc R . . . .
 C35 C 0.28596(14) 0.38677(13) -0.01035(16) 0.0845(13) Uani 1 1 d . . . . .
 C36 C 0.30041(14) 0.42995(13) -0.02839(15) 0.0908(14) Uani 1 1 d . . . . .
 H36 H 0.303842 0.455860 -0.002700 0.109 Uiso 1 1 calc R . . . .
 C37 C 0.31014(13) 0.43582(14) -0.08494(15) 0.0852(12) Uani 1 1 d . . . . .
 H37 H 0.320430 0.465437 -0.096632 0.102 Uiso 1 1 calc R . . . .
 C41 C 0.29020(12) 0.19871(15) 0.16766(15) 0.0755(10) Uani 1 1 d . . . . .
 C42 C 0.28640(11) 0.24688(13) 0.13611(15) 0.0746(10) Uani 1 1 d . . . . .
 C43 C 0.25718(13) 0.27598(14) 0.14280(17) 0.0858(12) Uani 1 1 d . . . . .
 H43 H 0.239721 0.265502 0.167379 0.103 Uiso 1 1 calc R . . . .
 C44 C 0.25337(14) 0.32028(15) 0.11378(18) 0.0928(13) Uani 1 1 d . . . . .
 H44 H 0.233561 0.339512 0.119036 0.111 Uiso 1 1 calc R . . . .
 C45 C 0.27915(13) 0.33611(13) 0.07670(15) 0.0827(12) Uani 1 1 d . . . . .
 C46 C 0.30817(15) 0.30702(15) 0.06943(17) 0.0955(14) Uani 1 1 d . . . . .
 H46 H 0.325437 0.317161 0.044297 0.115 Uiso 1 1 calc R . . . .
 C47 C 0.31197(13) 0.26261(16) 0.09926(17) 0.0905(12) Uani 1 1 d . . . . .
 H47 H 0.331842 0.243460 0.094314 0.109 Uiso 1 1 calc R . . . .


_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 1.935(3) . ?
 Cu1 O4 1.972(3) 6 ?
 Cu1 O5 1.957(3) 16 ?
 Cu1 N1 2.008(4) . ?
 Cu2 O2 2.059(3) 7_545 ?
 Cu2 O2 2.059(3) . ?
 Cu2 O4 2.172(3) 4_565 ?
 Cu2 O4 2.172(3) 6 ?
 Cu2 O6 2.008(3) 10_566 ?
 Cu2 O6 2.008(3) 16 ?
 O1 C21 1.249(5) . ?
 O2 C21 1.258(5) . ?
 O3 C31 1.219(5) . ?
 O4 C31 1.336(5) . ?
 O5 C41 1.249(5) . ?
 O6 C41 1.252(5) . ?
 N1 C1 1.270(7) . ?
 N1 C5 1.299(6) . ?
 N3 C25 1.424(5) . ?
 N3 C35 1.423(5) . ?
 N3 C45 1.403(5) . ?
 C1 H1 0.9300 . ?
 C1 C2 1.369(9) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.332(12) . ?
 C3 C4 1.317(11) . ?
 C3 N6 1.512(16) . ?
 C3 N7 1.541(13) 12 ?
 C4 H4 0.9300 . ?
 C4 C5 1.319(9) . ?
 C5 H5 0.9300 . ?
 N6 N7 1.283(15) . ?
 C21 C22 1.485(5) . ?
 C22 C23 1.389(5) . ?
 C22 C27 1.377(6) . ?
 C23 H23 0.9300 . ?
 C23 C24 1.385(6) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.376(6) . ?
 C25 C26 1.365(6) . ?
 C26 H26 0.9300 . ?
 C26 C27 1.376(5) . ?
 C27 H27 0.9300 . ?
 C31 C32 1.466(5) . ?
 C32 C33 1.382(6) . ?
 C32 C37 1.386(5) . ?
 C33 H33 0.9300 . ?
 C33 C34 1.385(5) . ?
 C34 H34 0.9300 . ?
 C34 C35 1.383(5) . ?
 C35 C36 1.354(5) . ?
 C36 H36 0.9300 . ?
 C36 C37 1.388(5) . ?
 C37 H37 0.9300 . ?
 C41 C42 1.497(5) . ?
 C42 C43 1.380(6) . ?
 C42 C47 1.378(6) . ?
 C43 H43 0.9300 . ?
 C43 C44 1.378(5) . ?
 C44 H44 0.9300 . ?
 C44 C45 1.388(6) . ?
 C45 C46 1.375(6) . ?
 C46 H46 0.9300 . ?
 C46 C47 1.390(5) . ?
 C47 H47 0.9300 . ?

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 O4 119.26(12) . 6 ?
 O1 Cu1 O5 108.10(13) . 16 ?
 O1 Cu1 N1 107.50(14) . . ?
 O4 Cu1 N1 118.94(13) 6 . ?
 O5 Cu1 O4 100.94(11) 16 6 ?
 O5 Cu1 N1 99.31(14) 16 . ?
 O2 Cu2 O2 80.73(18) 7_545 . ?
 O2 Cu2 O4 90.74(11) 7_545 4_565 ?
 O2 Cu2 O4 86.53(11) . 4_565 ?
 O2 Cu2 O4 90.74(11) . 6 ?
 O2 Cu2 O4 86.53(11) 7_545 6 ?
 O4 Cu2 O4 176.42(13) 6 4_565 ?
 O6 Cu2 O2 96.68(13) 16 . ?
 O6 Cu2 O2 96.68(13) 10_566 7_545 ?
 O6 Cu2 O2 173.31(12) 16 7_545 ?
 O6 Cu2 O2 173.31(12) 10_566 . ?
 O6 Cu2 O4 87.34(11) 10_566 4_565 ?
 O6 Cu2 O4 87.34(11) 16 6 ?
 O6 Cu2 O4 95.28(11) 16 4_565 ?
 O6 Cu2 O4 95.28(11) 10_566 6 ?
 O6 Cu2 O6 86.55(16) 10_566 16 ?
 C21 O1 Cu1 115.3(2) . . ?
 C21 O2 Cu2 148.2(3) . . ?
 Cu1 O4 Cu2 100.15(11) 6_554 6_554 ?
 C31 O4 Cu1 106.6(2) . 6_554 ?
 C31 O4 Cu2 122.5(2) . 6_554 ?
 C41 O5 Cu1 122.1(2) . 16_545 ?
 C41 O6 Cu2 140.3(3) . 10_556 ?
 C1 N1 Cu1 123.4(4) . . ?
 C1 N1 C5 114.0(5) . . ?
 C5 N1 Cu1 122.6(4) . . ?
 C25 N3 C35 119.1(3) . . ?
 C45 N3 C25 119.1(3) . . ?
 C45 N3 C35 121.7(3) . . ?
 N1 C1 H1 118.2 . . ?
 N1 C1 C2 123.7(7) . . ?
 C2 C1 H1 118.2 . . ?
 C1 C2 H2 118.5 . . ?
 C3 C2 C1 123.0(8) . . ?
 C3 C2 H2 118.5 . . ?
 C2 C3 N6 141.1(12) . . ?
 C2 C3 N7 103.5(11) . 12 ?
 C4 C3 C2 110.3(7) . . ?
 C4 C3 N6 108.5(12) . . ?
 C4 C3 N7 146.2(12) . 12 ?
 N6 C3 N7 37.7(7) . 12 ?
 C3 C4 H4 117.1 . . ?
 C3 C4 C5 125.8(9) . . ?
 C5 C4 H4 117.1 . . ?
 N1 C5 C4 123.2(7) . . ?
 N1 C5 H5 118.4 . . ?
 C4 C5 H5 118.4 . . ?
 N7 N6 C3 111.3(12) . . ?
 N6 N7 C3 110.4(14) . 12 ?
 O1 C21 O2 124.3(4) . . ?
 O1 C21 C22 119.7(4) . . ?
 O2 C21 C22 116.0(4) . . ?
 C23 C22 C21 120.7(4) . . ?
 C27 C22 C21 120.8(4) . . ?
 C27 C22 C23 118.5(4) . . ?
 C22 C23 H23 119.8 . . ?
 C24 C23 C22 120.3(4) . . ?
 C24 C23 H23 119.8 . . ?
 C23 C24 H24 120.0 . . ?
 C25 C24 C23 120.0(4) . . ?
 C25 C24 H24 120.0 . . ?
 C24 C25 N3 119.7(4) . . ?
 C26 C25 N3 120.5(4) . . ?
 C26 C25 C24 119.8(4) . . ?
 C25 C26 H26 119.8 . . ?
 C25 C26 C27 120.4(4) . . ?
 C27 C26 H26 119.8 . . ?
 C22 C27 H27 119.6 . . ?
 C26 C27 C22 120.9(4) . . ?
 C26 C27 H27 119.6 . . ?
 O3 C31 O4 121.2(3) . . ?
 O3 C31 C32 122.6(4) . . ?
 O4 C31 C32 116.1(4) . . ?
 C33 C32 C31 122.8(4) . . ?
 C33 C32 C37 117.9(3) . . ?
 C37 C32 C31 119.4(4) . . ?
 C32 C33 H33 119.3 . . ?
 C32 C33 C34 121.4(4) . . ?
 C34 C33 H33 119.3 . . ?
 C33 C34 H34 120.3 . . ?
 C35 C34 C33 119.4(4) . . ?
 C35 C34 H34 120.3 . . ?
 C34 C35 N3 119.5(4) . . ?
 C36 C35 N3 120.3(3) . . ?
 C36 C35 C34 120.1(4) . . ?
 C35 C36 H36 119.8 . . ?
 C35 C36 C37 120.5(4) . . ?
 C37 C36 H36 119.8 . . ?
 C32 C37 C36 120.8(4) . . ?
 C32 C37 H37 119.6 . . ?
 C36 C37 H37 119.6 . . ?
 O5 C41 O6 125.6(4) . . ?
 O5 C41 C42 118.3(4) . . ?
 O6 C41 C42 116.1(4) . . ?
 C43 C42 C41 120.9(4) . . ?
 C47 C42 C41 120.3(4) . . ?
 C47 C42 C43 118.8(4) . . ?
 C42 C43 H43 119.3 . . ?
 C44 C43 C42 121.3(4) . . ?
 C44 C43 H43 119.3 . . ?
 C43 C44 H44 120.1 . . ?
 C43 C44 C45 119.8(4) . . ?
 C45 C44 H44 120.1 . . ?
 C44 C45 N3 119.8(4) . . ?
 C46 C45 N3 121.1(4) . . ?
 C46 C45 C44 119.1(4) . . ?
 C45 C46 H46 119.7 . . ?
 C45 C46 C47 120.7(4) . . ?
 C47 C46 H46 119.7 . . ?
 C42 C47 C46 120.2(4) . . ?
 C42 C47 H47 119.9 . . ?
 C46 C47 H47 119.9 . . ?

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 C21 O2 -4.5(5) . . . . ?
 Cu1 O1 C21 C22 174.7(2) . . . . ?
 Cu1 O4 C31 O3 7.9(5) 6_554 . . . ?
 Cu1 O4 C31 C32 -171.0(3) 6_554 . . . ?
 Cu1 O5 C41 O6 0.5(6) 16_545 . . . ?
 Cu1 O5 C41 C42 177.9(2) 16_545 . . . ?
 Cu1 N1 C1 C2 179.9(7) . . . . ?
 Cu1 N1 C5 C4 179.0(7) . . . . ?
 Cu2 O2 C21 O1 0.5(8) . . . . ?
 Cu2 O2 C21 C22 -178.7(4) . . . . ?
 Cu2 O4 C31 O3 -106.2(4) 6_554 . . . ?
 Cu2 O4 C31 C32 74.9(4) 6_554 . . . ?
 Cu2 O6 C41 O5 0.7(7) 10_556 . . . ?
 Cu2 O6 C41 C42 -176.8(3) 10_556 . . . ?
 O1 C21 C22 C23 28.1(6) . . . . ?
 O1 C21 C22 C27 -152.6(4) . . . . ?
 O2 C21 C22 C23 -152.6(4) . . . . ?
 O2 C21 C22 C27 26.7(6) . . . . ?
 O3 C31 C32 C33 -166.4(4) . . . . ?
 O3 C31 C32 C37 12.6(7) . . . . ?
 O4 C31 C32 C33 12.4(6) . . . . ?
 O4 C31 C32 C37 -168.6(4) . . . . ?
 O5 C41 C42 C43 -172.5(4) . . . . ?
 O5 C41 C42 C47 8.3(6) . . . . ?
 O6 C41 C42 C43 5.1(6) . . . . ?
 O6 C41 C42 C47 -174.1(4) . . . . ?
 N1 C1 C2 C3 0.8(15) . . . . ?
 N3 C25 C26 C27 179.3(4) . . . . ?
 N3 C35 C36 C37 -178.5(5) . . . . ?
 N3 C45 C46 C47 179.2(4) . . . . ?
 C1 N1 C5 C4 -0.3(11) . . . . ?
 C1 C2 C3 C4 0.3(15) . . . . ?
 C1 C2 C3 N6 177.1(18) . . . . ?
 C1 C2 C3 N7 -179.6(13) . . . 12 ?
 C2 C3 C4 C5 -1.5(16) . . . . ?
 C2 C3 N6 N7 7(4) . . . . ?
 C3 C4 C5 N1 1.6(16) . . . . ?
 C3 N6 N7 C3 176.1(11) . . . 12 ?
 C4 C3 N6 N7 -177(3) . . . . ?
 C5 N1 C1 C2 -0.8(11) . . . . ?
 N6 C3 C4 C5 -179.3(13) . . . . ?
 N7 C3 C4 C5 178(2) 12 . . . ?
 N7 C3 N6 N7 1.3(4) 12 . . . ?
 C21 C22 C23 C24 177.1(4) . . . . ?
 C21 C22 C27 C26 -179.9(4) . . . . ?
 C22 C23 C24 C25 2.6(7) . . . . ?
 C23 C22 C27 C26 -0.6(6) . . . . ?
 C23 C24 C25 N3 177.9(4) . . . . ?
 C23 C24 C25 C26 -0.2(7) . . . . ?
 C24 C25 C26 C27 -2.6(7) . . . . ?
 C25 N3 C35 C34 -143.1(5) . . . . ?
 C25 N3 C35 C36 34.9(8) . . . . ?
 C25 N3 C45 C44 41.3(7) . . . . ?
 C25 N3 C45 C46 -138.7(5) . . . . ?
 C25 C26 C27 C22 3.0(7) . . . . ?
 C27 C22 C23 C24 -2.2(7) . . . . ?
 C31 C32 C33 C34 -179.1(4) . . . . ?
 C31 C32 C37 C36 179.2(4) . . . . ?
 C32 C33 C34 C35 -1.4(7) . . . . ?
 C33 C32 C37 C36 -1.8(7) . . . . ?
 C33 C34 C35 N3 178.7(4) . . . . ?
 C33 C34 C35 C36 0.7(7) . . . . ?
 C34 C35 C36 C37 -0.6(8) . . . . ?
 C35 N3 C25 C24 55.7(7) . . . . ?
 C35 N3 C25 C26 -126.2(5) . . . . ?
 C35 N3 C45 C44 -141.1(5) . . . . ?
 C35 N3 C45 C46 38.9(7) . . . . ?
 C35 C36 C37 C32 1.2(8) . . . . ?
 C37 C32 C33 C34 1.9(7) . . . . ?
 C41 C42 C43 C44 -179.7(4) . . . . ?
 C41 C42 C47 C46 179.1(4) . . . . ?
 C42 C43 C44 C45 0.4(7) . . . . ?
 C43 C42 C47 C46 -0.1(7) . . . . ?
 C43 C44 C45 N3 -179.8(4) . . . . ?
 C43 C44 C45 C46 0.2(7) . . . . ?
 C44 C45 C46 C47 -0.8(7) . . . . ?
 C45 N3 C25 C24 -126.6(5) . . . . ?
 C45 N3 C25 C26 51.5(7) . . . . ?
 C45 N3 C35 C34 39.3(7) . . . . ?
 C45 N3 C35 C36 -142.7(5) . . . . ?
 C45 C46 C47 C42 0.8(7) . . . . ?
 C47 C42 C43 C44 -0.5(7) . . . . ?

loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.015 -0.011 -0.003      3935      1769 ' '
_platon_squeeze_details
;
The Platon Squeeze procedure was applied to recover 1769 electrons per 
unit cell in one void that were sufficiently large to contain the sovents. The TGA and elemental analysis results reveal that there are 10 DMF and 6 H2O per chemical formula.
; 


