data_1
_audit_creation_date               2020-01-11
_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           '0.5(C264 H176 Cu6 N84 O4), 3(H2 O)'
_chemical_formula_sum              'C132 H94 Cu3 N42 O5'
_chemical_formula_weight           2539.11
_chemical_melting_point            ?
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        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     22.9467(12)
_cell_length_b                     26.5321(4)
_cell_length_c                     21.6632(6)
_cell_angle_alpha                  90
_cell_angle_beta                   92.914(3)
_cell_angle_gamma                  90
_cell_volume                       13172.0(8)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      1646
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        45.1160
_cell_measurement_theta_min        4.7090
_shelx_estimated_absorpt_T_max     0.925
_shelx_estimated_absorpt_T_min     0.915
_exptl_absorpt_coefficient_mu      1.127
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.21809
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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      1.280
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               5228
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.07
_exptl_crystal_size_min            0.07
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0377
_diffrn_reflns_av_unetI/netI       0.0568
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         27
_diffrn_reflns_limit_h_min         -27
_diffrn_reflns_limit_k_max         31
_diffrn_reflns_limit_k_min         -30
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              28717
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          67.247
_diffrn_reflns_theta_max           67.247
_diffrn_reflns_theta_min           3.331
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.3031
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00    0.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5455   77.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  116.00  170.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410   77.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega   76.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410   77.0000 -150.0000 36
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_UB_11        0.0199777000
_diffrn_orient_matrix_UB_12        -0.0336577000
_diffrn_orient_matrix_UB_13        0.0127831000
_diffrn_orient_matrix_UB_21        0.0336054000
_diffrn_orient_matrix_UB_22        0.0227187000
_diffrn_orient_matrix_UB_23        0.0070217000
_diffrn_orient_matrix_UB_31        -0.0128545000
_diffrn_orient_matrix_UB_32        0.0069382000
_diffrn_orient_matrix_UB_33        0.0384816000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_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                  8215
_reflns_number_total               11772
_reflns_odcompleteness_completeness  99.66
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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           1.315
_refine_diff_density_min           -1.141
_refine_diff_density_rms           0.090
_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       821
_refine_ls_number_reflns           11772
_refine_ls_number_restraints       36
_refine_ls_R_factor_all            0.1153
_refine_ls_R_factor_gt             0.0842
_refine_ls_restrained_S_all        1.059
_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)+(0.1151P)²+67.3311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2267
_refine_ls_wR_factor_ref           0.2485
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2A,H2B} of O2, {H3A,H3B} of O3
 At 1.5 times of:
  {H1A,H1B} of O1
2. Uiso/Uaniso restraints and constraints
N7 \\sim C20 \\sim O3 \\sim C22 \\sim C18 \\sim C19 \\sim C21: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
3. Others
 Fixed Sof: H3A(0.5) H3B(0.5)
4.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26),
  C28(H28), C29(H29), C31(H31), C34(H34), C36(H36), C37(H37), C38(H38),
 C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C47(H47), C48(H48), C50(H50),
  C51(H51), C53(H53), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61),
 C63(H63), C64(H64), C65(H65), C66(H66)
;
_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 0.000000 0.50712(4) 0.250000 0.0308(3) Uani 1 2 d S T P . .
 Cu2 Cu -0.09321(3) 0.50524(3) 0.38636(3) 0.0331(2) Uani 1 1 d . . . . .
 N1 N -0.03465(18) 0.56424(14) 0.36376(18) 0.0306(9) Uani 1 1 d . . . . .
 N2 N -0.01955(19) 0.60309(15) 0.40071(19) 0.0360(10) Uani 1 1 d . . . . .
 N3 N 0.03469(18) 0.60237(15) 0.32009(18) 0.0315(9) Uani 1 1 d . . . . .
 N4 N -0.00212(17) 0.56430(14) 0.31652(17) 0.0268(8) Uani 1 1 d . . . . .
 N5 N 0.35435(18) 0.94374(15) 0.41456(19) 0.0321(9) Uani 1 1 d . . . . .
 N6 N 0.24354(19) 0.83950(16) 0.55591(19) 0.0371(10) Uani 1 1 d . . . . .
 N7 N 0.2371(4) 0.8483(3) 0.7496(3) 0.0970(13) Uani 1 1 d . U . . .
 N8 N 0.09305(17) 0.50782(15) 0.25400(18) 0.0301(9) Uani 1 1 d . . . . .
 N9 N 0.12636(18) 0.50574(15) 0.20660(18) 0.0316(9) Uani 1 1 d . . . . .
 N10 N 0.18209(18) 0.50580(17) 0.2274(2) 0.0382(10) Uani 1 1 d . . . . .
 N11 N 0.12555(19) 0.50930(16) 0.30546(19) 0.0362(10) Uani 1 1 d . . . . .
 N12 N 0.5285(4) 0.3141(3) 0.5847(4) 0.103(3) Uani 1 1 d . . . . .
 N13 N 0.4591(2) 0.4902(2) 0.5649(3) 0.0601(15) Uani 1 1 d . . . . .
 N14 N 0.5002(4) 0.6582(3) 0.6586(3) 0.095(2) Uani 1 1 d . . . . .
 N15 N -0.00177(19) 0.42078(16) 0.41034(19) 0.0376(10) Uani 1 1 d . . . . .
 N16 N -0.02321(18) 0.45508(14) 0.37013(18) 0.0301(9) Uani 1 1 d . . . . .
 N17 N 0.00300(18) 0.45146(14) 0.31858(18) 0.0296(9) Uani 1 1 d . . . . .
 N18 N 0.04193(19) 0.41503(15) 0.32275(19) 0.0358(10) Uani 1 1 d . . . . .
 N19 N 0.33966(19) 0.05517(16) 0.41473(19) 0.0347(10) Uani 1 1 d . . . . .
 N20 N 0.2248(2) 0.15518(16) 0.5563(2) 0.0392(10) Uani 1 1 d . . . . .
 N21 N 0.1949(3) 0.1667(3) 0.7832(3) 0.082(2) Uani 1 1 d . . . . .
 O1 O -0.05557(16) 0.51606(14) 0.47770(15) 0.0390(8) Uani 1 1 d . . . . .
 H1A H -0.070882 0.495921 0.502088 0.059 Uiso 1 1 d R . . . .
 H1B H -0.061762 0.545791 0.488998 0.059 Uiso 1 1 d R . . . .
 O2 O 0.0907(3) 0.5203(3) 0.4218(3) 0.114(2) Uani 1 1 d . . . . .
 H2A H 0.100153 0.505716 0.389259 0.137 Uiso 1 1 d R . . . .
 H2B H 0.063183 0.540736 0.414069 0.137 Uiso 1 1 d R . . . .
 O3 O 0.500000 0.7403(4) 0.750000 0.161(5) Uani 1 2 d S TU P . .
 H3A H 0.507990 0.719935 0.779050 0.193 Uiso 0.5 1 d R . . . .
 H3B H 0.494320 0.725075 0.716040 0.193 Uiso 0.5 1 d R . . . .
 C1 C 0.0231(2) 0.62551(19) 0.3721(2) 0.0342(11) Uani 1 1 d . . . . .
 C2 C 0.0563(2) 0.66810(19) 0.3981(2) 0.0370(12) Uani 1 1 d . . . . .
 C3 C 0.1036(3) 0.6869(2) 0.3689(2) 0.0420(13) Uani 1 1 d . . . . .
 H3 H 0.112239 0.675032 0.330054 0.050 Uiso 1 1 calc R . . . .
 C4 C 0.1379(2) 0.7232(2) 0.3974(2) 0.0392(12) Uani 1 1 d . . . . .
 H4 H 0.169384 0.736036 0.377059 0.047 Uiso 1 1 calc R . . . .
 C5 C 0.1269(2) 0.74103(19) 0.4551(2) 0.0368(12) Uani 1 1 d . . . . .
 C6 C 0.0782(3) 0.7238(2) 0.4826(3) 0.0450(14) Uani 1 1 d . . . . .
 H6 H 0.068524 0.736669 0.520699 0.054 Uiso 1 1 calc R . . . .
 C7 C 0.0437(3) 0.6877(2) 0.4541(3) 0.0455(14) Uani 1 1 d . . . . .
 H7 H 0.010863 0.676217 0.473369 0.055 Uiso 1 1 calc R . . . .
 C8 C 0.1669(2) 0.77602(19) 0.4890(2) 0.0367(12) Uani 1 1 d . . . . .
 C9 C 0.2022(2) 0.80934(19) 0.4590(2) 0.0378(12) Uani 1 1 d . . . . .
 H9 H 0.200701 0.811248 0.416048 0.045 Uiso 1 1 calc R . . . .
 C10 C 0.2398(2) 0.83978(19) 0.4944(2) 0.0357(12) Uani 1 1 d . . . . .
 C11 C 0.2090(2) 0.8078(2) 0.5846(2) 0.0390(12) Uani 1 1 d . . . . .
 C12 C 0.1715(3) 0.7761(2) 0.5528(2) 0.0419(13) Uani 1 1 d . . . . .
 H12 H 0.148582 0.754050 0.574598 0.050 Uiso 1 1 calc R . . . .
 C13 C 0.2799(2) 0.87484(18) 0.4649(2) 0.0340(11) Uani 1 1 d . . . . .
 C14 C 0.2635(3) 0.9012(2) 0.4121(2) 0.0435(14) Uani 1 1 d . . . . .
 H14 H 0.227212 0.895803 0.392143 0.052 Uiso 1 1 calc R . . . .
 C15 C 0.3017(3) 0.9354(2) 0.3896(2) 0.0429(13) Uani 1 1 d . . . . .
 H15 H 0.289810 0.953806 0.354700 0.051 Uiso 1 1 calc R . . . .
 C16 C 0.3702(2) 0.9167(2) 0.4650(2) 0.0388(12) Uani 1 1 d . . . . .
 H16 H 0.407565 0.921229 0.482902 0.047 Uiso 1 1 calc R . . . .
 C17 C 0.3343(3) 0.8830(2) 0.4910(3) 0.0425(13) Uani 1 1 d . . . . .
 H17 H 0.346811 0.865514 0.526497 0.051 Uiso 1 1 calc R . . . .
 C18 C 0.2131(4) 0.8090(3) 0.6528(3) 0.0842(14) Uani 1 1 d . U . . .
 C19 C 0.2345(4) 0.8487(4) 0.6844(3) 0.0908(14) Uani 1 1 d . U . . .
 H19 H 0.247802 0.876713 0.663426 0.109 Uiso 1 1 calc R . . . .
 C20 C 0.2195(4) 0.8104(3) 0.7823(3) 0.0912(14) Uani 1 1 d . U . . .
 H20 H 0.221396 0.810791 0.825294 0.109 Uiso 1 1 calc R . . . .
 C21 C 0.2001(4) 0.7738(4) 0.7518(3) 0.0910(14) Uani 1 1 d . U . . .
 H21 H 0.187724 0.745992 0.773740 0.109 Uiso 1 1 calc R . . . .
 C22 C 0.1955(4) 0.7711(3) 0.6878(3) 0.0879(14) Uani 1 1 d . U . . .
 H22 H 0.179832 0.742269 0.668910 0.105 Uiso 1 1 calc R . . . .
 C23 C 0.1798(2) 0.50814(19) 0.2881(2) 0.0351(11) Uani 1 1 d . . . . .
 C24 C 0.2304(3) 0.5073(2) 0.3337(3) 0.0445(13) Uani 1 1 d . . . . .
 C25 C 0.2284(3) 0.5315(2) 0.3892(3) 0.0478(14) Uani 1 1 d . . . . .
 H25 H 0.195044 0.549569 0.397797 0.057 Uiso 1 1 calc R . . . .
 C26 C 0.2737(3) 0.5299(2) 0.4325(3) 0.0543(16) Uani 1 1 d . . . . .
 H26 H 0.271319 0.547812 0.469200 0.065 Uiso 1 1 calc R . . . .
 C27 C 0.3222(3) 0.5024(2) 0.4227(3) 0.0537(16) Uani 1 1 d . . . . .
 C28 C 0.3246(3) 0.4774(3) 0.3673(3) 0.075(2) Uani 1 1 d . . . . .
 H28 H 0.357262 0.458046 0.359663 0.090 Uiso 1 1 calc R . . . .
 C29 C 0.2797(3) 0.4806(3) 0.3227(3) 0.070(2) Uani 1 1 d . . . . .
 H29 H 0.282934 0.464426 0.285001 0.083 Uiso 1 1 calc R . . . .
 C30 C 0.3702(3) 0.4979(3) 0.4725(3) 0.0534(16) Uani 1 1 d . . . . .
 C31 C 0.3884(3) 0.5394(3) 0.5066(3) 0.0570(16) Uani 1 1 d . . . . .
 H31 H 0.370832 0.570609 0.499563 0.068 Uiso 1 1 calc R . . . .
 C32 C 0.4332(3) 0.5341(3) 0.5515(3) 0.0534(15) Uani 1 1 d . . . . .
 C33 C 0.4405(3) 0.4506(3) 0.5324(3) 0.0590(17) Uani 1 1 d . . . . .
 C34 C 0.3972(3) 0.4527(3) 0.4861(3) 0.0605(17) Uani 1 1 d . . . . .
 H34 H 0.386336 0.423774 0.464249 0.073 Uiso 1 1 calc R . . . .
 C35 C 0.4561(3) 0.5774(3) 0.5887(3) 0.0594(17) Uani 1 1 d . . . . .
 C36 C 0.4355(4) 0.6244(3) 0.5800(4) 0.083(3) Uani 1 1 d . . . . .
 H36 H 0.406604 0.630863 0.549451 0.100 Uiso 1 1 calc R . . . .
 C37 C 0.4578(5) 0.6630(3) 0.6171(4) 0.103(3) Uani 1 1 d . . . . .
 H37 H 0.441148 0.694740 0.611919 0.124 Uiso 1 1 calc R . . . .
 C38 C 0.5205(5) 0.6115(4) 0.6658(5) 0.111(4) Uani 1 1 d . . . . .
 H38 H 0.550615 0.606113 0.695471 0.133 Uiso 1 1 calc R . . . .
 C39 C 0.5002(4) 0.5712(3) 0.6326(4) 0.090(3) Uani 1 1 d . . . . .
 H39 H 0.516311 0.539425 0.639888 0.108 Uiso 1 1 calc R . . . .
 C40 C 0.4705(3) 0.4030(3) 0.5502(3) 0.0655(19) Uani 1 1 d . . . . .
 C41 C 0.5202(3) 0.4034(3) 0.5888(4) 0.077(2) Uani 1 1 d . . . . .
 H41 H 0.535567 0.433555 0.604450 0.092 Uiso 1 1 calc R . . . .
 C42 C 0.5466(4) 0.3580(4) 0.6037(5) 0.096(3) Uani 1 1 d . . . . .
 H42 H 0.580185 0.358931 0.629567 0.115 Uiso 1 1 calc R . . . .
 C43 C 0.4803(4) 0.3139(4) 0.5474(6) 0.109(3) Uani 1 1 d . . . . .
 H43 H 0.466363 0.283076 0.532654 0.131 Uiso 1 1 calc R . . . .
 C44 C 0.4503(4) 0.3565(3) 0.5296(5) 0.086(3) Uani 1 1 d . . . . .
 H44 H 0.416616 0.354232 0.503917 0.104 Uiso 1 1 calc R . . . .
 C45 C 0.0390(2) 0.39729(19) 0.3793(2) 0.0367(12) Uani 1 1 d . . . . .
 C46 C 0.0739(2) 0.3564(2) 0.4074(2) 0.0391(12) Uani 1 1 d . . . . .
 C47 C 0.1010(4) 0.3208(3) 0.3729(3) 0.081(3) Uani 1 1 d . . . . .
 H47 H 0.098748 0.323090 0.329962 0.097 Uiso 1 1 calc R . . . .
 C48 C 0.1314(4) 0.2820(3) 0.4008(3) 0.078(3) Uani 1 1 d . . . . .
 H48 H 0.148826 0.257986 0.376487 0.094 Uiso 1 1 calc R . . . .
 C49 C 0.1367(2) 0.2776(2) 0.4639(2) 0.0399(13) Uani 1 1 d . . . . .
 C50 C 0.1103(2) 0.3132(2) 0.4972(2) 0.0396(12) Uani 1 1 d . . . . .
 H50 H 0.112827 0.311144 0.540076 0.047 Uiso 1 1 calc R . . . .
 C51 C 0.0799(2) 0.3523(2) 0.4697(2) 0.0387(12) Uani 1 1 d . . . . .
 H51 H 0.063094 0.376465 0.494323 0.046 Uiso 1 1 calc R . . . .
 C52 C 0.1677(3) 0.2348(2) 0.4952(2) 0.0404(13) Uani 1 1 d . . . . .
 C53 C 0.1997(2) 0.2003(2) 0.4633(2) 0.0389(12) Uani 1 1 d . . . . .
 H53 H 0.202524 0.203151 0.420794 0.047 Uiso 1 1 calc R . . . .
 C54 C 0.2274(2) 0.16149(19) 0.4954(2) 0.0366(12) Uani 1 1 d . . . . .
 C55 C 0.1941(3) 0.1882(2) 0.5871(3) 0.0431(13) Uani 1 1 d . . . . .
 C56 C 0.1658(3) 0.2275(2) 0.5586(3) 0.0490(15) Uani 1 1 d . . . . .
 H56 H 0.144817 0.249865 0.581965 0.059 Uiso 1 1 calc R . . . .
 C57 C 0.2643(2) 0.1243(2) 0.4653(2) 0.0369(12) Uani 1 1 d . . . . .
 C58 C 0.2865(3) 0.1320(2) 0.4077(2) 0.0409(13) Uani 1 1 d . . . . .
 H58 H 0.276126 0.160399 0.384578 0.049 Uiso 1 1 calc R . . . .
 C59 C 0.3242(2) 0.0968(2) 0.3853(2) 0.0382(12) Uani 1 1 d . . . . .
 H59 H 0.339540 0.102773 0.347033 0.046 Uiso 1 1 calc R . . . .
 C60 C 0.3161(3) 0.0477(2) 0.4692(2) 0.0431(14) Uani 1 1 d . . . . .
 H60 H 0.325193 0.018033 0.490509 0.052 Uiso 1 1 calc R . . . .
 C61 C 0.2798(2) 0.0808(2) 0.4951(3) 0.0437(14) Uani 1 1 d . . . . .
 H61 H 0.265385 0.073911 0.533578 0.052 Uiso 1 1 calc R . . . .
 C62 C 0.1938(3) 0.1801(2) 0.6549(3) 0.0489(15) Uani 1 1 d . . . . .
 C63 C 0.2360(4) 0.1531(3) 0.6866(3) 0.073(2) Uani 1 1 d . . . . .
 H63 H 0.265946 0.138226 0.665678 0.088 Uiso 1 1 calc R . . . .
 C64 C 0.2341(4) 0.1481(3) 0.7494(3) 0.086(3) Uani 1 1 d . . . . .
 H64 H 0.263834 0.129506 0.769375 0.104 Uiso 1 1 calc R . . . .
 C65 C 0.1551(4) 0.1936(4) 0.7531(3) 0.089(3) Uani 1 1 d . . . . .
 H65 H 0.126758 0.208876 0.775897 0.106 Uiso 1 1 calc R . . . .
 C66 C 0.1522(4) 0.2008(3) 0.6902(3) 0.077(2) Uani 1 1 d . . . . .
 H66 H 0.122057 0.219696 0.671725 0.093 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 N4 2.095(4) . ?
 Cu1 N4 2.095(4) 2 ?
 Cu1 N8 2.133(4) 2 ?
 Cu1 N8 2.133(4) . ?
 Cu1 N17 2.093(4) 2 ?
 Cu1 N17 2.093(4) . ?
 Cu2 N1 2.136(4) . ?
 Cu2 N5 2.135(4) 3_445 ?
 Cu2 N9 2.116(4) 2 ?
 Cu2 N16 2.129(4) . ?
 Cu2 N19 2.145(4) 3_455 ?
 Cu2 O1 2.138(3) . ?
 N1 N2 1.340(5) . ?
 N1 N4 1.297(5) . ?
 N2 C1 1.326(6) . ?
 N3 N4 1.317(5) . ?
 N3 C1 1.321(6) . ?
 N5 C15 1.316(7) . ?
 N5 C16 1.342(6) . ?
 N6 C10 1.330(6) . ?
 N6 C11 1.332(7) . ?
 N7 C19 1.410(9) . ?
 N7 C20 1.304(10) . ?
 N8 N9 1.312(5) . ?
 N8 N11 1.310(6) . ?
 N9 N10 1.334(6) . ?
 N10 C23 1.319(7) . ?
 N11 C23 1.320(7) . ?
 N12 C42 1.297(11) . ?
 N12 C43 1.336(12) . ?
 N13 C32 1.332(8) . ?
 N13 C33 1.324(8) . ?
 N14 C37 1.296(10) . ?
 N14 C38 1.330(11) . ?
 N15 N16 1.336(5) . ?
 N15 C45 1.333(6) . ?
 N16 N17 1.299(5) . ?
 N17 N18 1.316(5) . ?
 N18 C45 1.318(6) . ?
 N19 C59 1.315(6) . ?
 N19 C60 1.338(6) . ?
 N20 C54 1.335(6) . ?
 N20 C55 1.325(7) . ?
 N21 C64 1.287(10) . ?
 N21 C65 1.306(10) . ?
 C1 C2 1.460(7) . ?
 C2 C3 1.377(7) . ?
 C2 C7 1.364(7) . ?
 C3 C4 1.369(7) . ?
 C4 C5 1.373(7) . ?
 C5 C6 1.372(7) . ?
 C5 C8 1.475(7) . ?
 C6 C7 1.370(8) . ?
 C8 C9 1.384(7) . ?
 C8 C12 1.381(7) . ?
 C9 C10 1.385(7) . ?
 C10 C13 1.477(7) . ?
 C11 C12 1.365(7) . ?
 C11 C18 1.476(8) . ?
 C13 C14 1.377(7) . ?
 C13 C17 1.360(8) . ?
 C14 C15 1.369(7) . ?
 C16 C17 1.359(7) . ?
 C18 C19 1.337(10) . ?
 C18 C22 1.336(10) . ?
 C20 C21 1.245(11) . ?
 C21 C22 1.387(9) . ?
 C23 C24 1.485(8) . ?
 C24 C25 1.366(8) . ?
 C24 C29 1.365(9) . ?
 C25 C26 1.367(8) . ?
 C26 C27 1.356(9) . ?
 C27 C28 1.375(9) . ?
 C27 C30 1.506(9) . ?
 C28 C29 1.379(9) . ?
 C30 C31 1.379(9) . ?
 C30 C34 1.376(9) . ?
 C31 C32 1.386(9) . ?
 C32 C35 1.484(9) . ?
 C33 C34 1.376(9) . ?
 C33 C40 1.480(9) . ?
 C35 C36 1.343(10) . ?
 C35 C39 1.363(10) . ?
 C36 C37 1.384(11) . ?
 C38 C39 1.358(11) . ?
 C40 C41 1.382(10) . ?
 C40 C44 1.383(10) . ?
 C41 C42 1.379(11) . ?
 C43 C44 1.369(12) . ?
 C45 C46 1.462(7) . ?
 C46 C47 1.374(8) . ?
 C46 C51 1.356(7) . ?
 C47 C48 1.367(9) . ?
 C48 C49 1.370(8) . ?
 C49 C50 1.352(7) . ?
 C49 C52 1.485(7) . ?
 C50 C51 1.368(7) . ?
 C52 C53 1.381(7) . ?
 C52 C56 1.390(7) . ?
 C53 C54 1.378(7) . ?
 C54 C57 1.474(7) . ?
 C55 C56 1.359(8) . ?
 C55 C62 1.486(8) . ?
 C57 C58 1.386(7) . ?
 C57 C61 1.360(7) . ?
 C58 C59 1.378(7) . ?
 C60 C61 1.353(7) . ?
 C62 C63 1.361(9) . ?
 C62 C66 1.368(9) . ?
 C63 C64 1.370(10) . ?
 C65 C66 1.374(9) . ?

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
 N4 Cu1 N4 87.2(2) . 2 ?
 N4 Cu1 N8 91.38(15) 2 2 ?
 N4 Cu1 N8 91.38(15) . . ?
 N4 Cu1 N8 87.90(15) 2 . ?
 N4 Cu1 N8 87.90(15) . 2 ?
 N8 Cu1 N8 179.0(2) 2 . ?
 N17 Cu1 N4 176.45(16) 2 . ?
 N17 Cu1 N4 176.44(16) . 2 ?
 N17 Cu1 N4 91.36(15) . . ?
 N17 Cu1 N4 91.36(15) 2 2 ?
 N17 Cu1 N8 88.89(15) 2 2 ?
 N17 Cu1 N8 91.81(15) 2 . ?
 N17 Cu1 N8 91.81(15) . 2 ?
 N17 Cu1 N8 88.89(15) . . ?
 N17 Cu1 N17 90.3(2) 2 . ?
 N1 Cu2 N19 94.72(16) . 3_455 ?
 N1 Cu2 O1 83.36(15) . . ?
 N5 Cu2 N1 174.83(17) 3_445 . ?
 N5 Cu2 N19 88.08(16) 3_445 3_455 ?
 N5 Cu2 O1 92.57(15) 3_445 . ?
 N9 Cu2 N1 88.70(15) 2 . ?
 N9 Cu2 N5 95.54(16) 2 3_445 ?
 N9 Cu2 N16 94.85(16) 2 . ?
 N9 Cu2 N19 92.31(16) 2 3_455 ?
 N9 Cu2 O1 171.39(15) 2 . ?
 N16 Cu2 N1 86.08(16) . . ?
 N16 Cu2 N5 90.60(15) . 3_445 ?
 N16 Cu2 N19 172.82(16) . 3_455 ?
 N16 Cu2 O1 87.94(15) . . ?
 O1 Cu2 N19 85.07(15) . 3_455 ?
 N2 N1 Cu2 125.0(3) . . ?
 N4 N1 Cu2 125.1(3) . . ?
 N4 N1 N2 109.2(4) . . ?
 C1 N2 N1 103.9(4) . . ?
 N4 N3 C1 104.5(4) . . ?
 N1 N4 Cu1 125.2(3) . . ?
 N1 N4 N3 110.3(4) . . ?
 N3 N4 Cu1 124.0(3) . . ?
 C15 N5 Cu2 122.0(3) . 3 ?
 C15 N5 C16 116.7(4) . . ?
 C16 N5 Cu2 120.5(3) . 3 ?
 C10 N6 C11 117.5(5) . . ?
 C20 N7 C19 123.5(7) . . ?
 N9 N8 Cu1 126.1(3) . . ?
 N11 N8 Cu1 124.1(3) . . ?
 N11 N8 N9 109.8(4) . . ?
 N8 N9 Cu2 123.3(3) . 2 ?
 N8 N9 N10 108.8(4) . . ?
 N10 N9 Cu2 127.9(3) . 2 ?
 C23 N10 N9 104.6(4) . . ?
 N8 N11 C23 105.2(4) . . ?
 C42 N12 C43 115.8(8) . . ?
 C33 N13 C32 116.7(6) . . ?
 C37 N14 C38 114.8(8) . . ?
 C45 N15 N16 103.6(4) . . ?
 N15 N16 Cu2 125.0(3) . . ?
 N17 N16 Cu2 125.1(3) . . ?
 N17 N16 N15 109.8(4) . . ?
 N16 N17 Cu1 123.9(3) . . ?
 N16 N17 N18 109.7(4) . . ?
 N18 N17 Cu1 124.4(3) . . ?
 N17 N18 C45 105.0(4) . . ?
 C59 N19 Cu2 124.0(3) . 3_545 ?
 C59 N19 C60 116.2(4) . . ?
 C60 N19 Cu2 119.3(3) . 3_545 ?
 C55 N20 C54 117.8(5) . . ?
 C64 N21 C65 114.6(7) . . ?
 N2 C1 C2 123.3(4) . . ?
 N3 C1 N2 112.0(4) . . ?
 N3 C1 C2 124.4(5) . . ?
 C3 C2 C1 120.7(5) . . ?
 C7 C2 C1 120.5(5) . . ?
 C7 C2 C3 118.6(5) . . ?
 C4 C3 C2 119.8(5) . . ?
 C3 C4 C5 121.6(5) . . ?
 C4 C5 C8 122.2(5) . . ?
 C6 C5 C4 118.2(5) . . ?
 C6 C5 C8 119.6(5) . . ?
 C7 C6 C5 120.2(5) . . ?
 C2 C7 C6 121.5(5) . . ?
 C9 C8 C5 122.1(5) . . ?
 C12 C8 C5 120.9(5) . . ?
 C12 C8 C9 117.0(5) . . ?
 C8 C9 C10 118.3(5) . . ?
 N6 C10 C9 124.0(5) . . ?
 N6 C10 C13 115.2(5) . . ?
 C9 C10 C13 120.8(5) . . ?
 N6 C11 C12 121.9(5) . . ?
 N6 C11 C18 116.4(5) . . ?
 C12 C11 C18 121.7(5) . . ?
 C11 C12 C8 121.3(5) . . ?
 C14 C13 C10 121.9(5) . . ?
 C17 C13 C10 120.0(5) . . ?
 C17 C13 C14 118.1(5) . . ?
 C15 C14 C13 118.6(5) . . ?
 N5 C15 C14 123.8(5) . . ?
 N5 C16 C17 123.0(5) . . ?
 C16 C17 C13 119.7(5) . . ?
 C19 C18 C11 122.3(7) . . ?
 C22 C18 C11 123.0(7) . . ?
 C22 C18 C19 114.7(7) . . ?
 C18 C19 N7 120.1(7) . . ?
 C21 C20 N7 115.2(7) . . ?
 C20 C21 C22 125.4(8) . . ?
 C18 C22 C21 121.2(8) . . ?
 N10 C23 N11 111.7(5) . . ?
 N10 C23 C24 126.3(5) . . ?
 N11 C23 C24 121.9(5) . . ?
 C25 C24 C23 121.2(5) . . ?
 C25 C24 C29 117.5(6) . . ?
 C29 C24 C23 121.2(5) . . ?
 C24 C25 C26 122.1(6) . . ?
 C27 C26 C25 120.7(6) . . ?
 C26 C27 C28 117.8(6) . . ?
 C26 C27 C30 120.4(6) . . ?
 C28 C27 C30 121.8(6) . . ?
 C27 C28 C29 121.3(7) . . ?
 C24 C29 C28 120.5(6) . . ?
 C31 C30 C27 120.8(6) . . ?
 C34 C30 C27 121.9(6) . . ?
 C34 C30 C31 117.3(6) . . ?
 C30 C31 C32 119.3(6) . . ?
 N13 C32 C31 123.3(6) . . ?
 N13 C32 C35 114.5(6) . . ?
 C31 C32 C35 122.2(6) . . ?
 N13 C33 C34 123.8(7) . . ?
 N13 C33 C40 114.0(6) . . ?
 C34 C33 C40 122.2(7) . . ?
 C33 C34 C30 119.6(6) . . ?
 C36 C35 C32 122.0(6) . . ?
 C36 C35 C39 116.9(7) . . ?
 C39 C35 C32 121.1(7) . . ?
 C35 C36 C37 119.3(7) . . ?
 N14 C37 C36 124.9(8) . . ?
 N14 C38 C39 124.2(8) . . ?
 C38 C39 C35 119.8(8) . . ?
 C41 C40 C33 120.6(7) . . ?
 C41 C40 C44 117.2(7) . . ?
 C44 C40 C33 122.3(7) . . ?
 C42 C41 C40 118.2(8) . . ?
 N12 C42 C41 125.6(9) . . ?
 N12 C43 C44 123.9(9) . . ?
 C43 C44 C40 119.3(8) . . ?
 N15 C45 C46 121.4(4) . . ?
 N18 C45 N15 111.8(5) . . ?
 N18 C45 C46 126.7(5) . . ?
 C47 C46 C45 122.6(5) . . ?
 C51 C46 C45 120.0(5) . . ?
 C51 C46 C47 117.4(5) . . ?
 C48 C47 C46 120.8(6) . . ?
 C47 C48 C49 121.6(6) . . ?
 C48 C49 C52 122.5(5) . . ?
 C50 C49 C48 116.9(5) . . ?
 C50 C49 C52 120.6(5) . . ?
 C49 C50 C51 122.1(5) . . ?
 C46 C51 C50 121.2(5) . . ?
 C53 C52 C49 122.2(5) . . ?
 C53 C52 C56 116.5(5) . . ?
 C56 C52 C49 121.3(5) . . ?
 C54 C53 C52 119.1(5) . . ?
 N20 C54 C53 123.3(5) . . ?
 N20 C54 C57 114.2(4) . . ?
 C53 C54 C57 122.5(5) . . ?
 N20 C55 C56 122.2(5) . . ?
 N20 C55 C62 115.5(5) . . ?
 C56 C55 C62 122.3(5) . . ?
 C55 C56 C52 121.1(5) . . ?
 C58 C57 C54 123.0(5) . . ?
 C61 C57 C54 119.9(5) . . ?
 C61 C57 C58 117.0(5) . . ?
 C59 C58 C57 118.9(5) . . ?
 N19 C59 C58 123.8(5) . . ?
 N19 C60 C61 123.7(5) . . ?
 C60 C61 C57 120.4(5) . . ?
 C63 C62 C55 122.4(6) . . ?
 C63 C62 C66 115.3(6) . . ?
 C66 C62 C55 122.3(6) . . ?
 C62 C63 C64 119.6(7) . . ?
 N21 C64 C63 125.9(7) . . ?
 N21 C65 C66 124.6(7) . . ?
 C62 C66 C65 120.0(7) . . ?

_olex2_submission_special_instructions  'No special instructions were received'


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  1.000  0.144  0.250       567       144 ' '
   2  0.500  0.644  0.250       567       144 ' '
   3  0.596  0.183  0.190        39         9 ' '
   4  0.096  0.683  0.190        39         9 ' '
   5  0.404  0.183  0.310        39         9 ' '
   6  0.904  0.683  0.310        39         9 ' '
   7  0.500  0.356  0.750       568       144 ' '
   8  1.000  0.856  0.750       568       144 ' '
   9  0.096  0.317  0.690        39         9 ' '
  10  0.596  0.817  0.690        39         9 ' '
  11  0.904  0.317  0.810        39         9 ' '
  12  0.404  0.817  0.810        39         9 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?
