# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cu2(pyalk)2(OAc)2
_database_code_depnum_ccdc_archive 'CCDC 2215584'
loop_
_audit_author_name
_audit_author_address
'Devi Prasad Adiyeri Saseendran'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Cu2 N2 O8, 2(H2 O)'
_chemical_formula_sum            'C20 H34 Cu2 N2 O10'
_chemical_formula_weight         589.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C10 H15 Cu N O5'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.02330(10)
_cell_length_b                   8.8028(2)
_cell_length_c                   9.65090(10)
_cell_angle_alpha                71.0760(10)
_cell_angle_beta                 86.2810(10)
_cell_angle_gamma                77.2790(10)
_cell_volume                     628.935(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    36194
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      37.9080
_cell_measurement_theta_min      2.4940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             306
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 5 11 0.0969
7 0 -10 0.0916
2 12 6 0.0873
-3 -12 -5 0.0852
10 -1 4 0.0990
-2 -12 1 0.0916
-3 -2 -13 0.0628
-6 -9 -11 0.0782
3 3 13 0.0713
-1 -5 10 0.0802
3 -5 -13 0.0763
0 10 11 0.0775
2 -11 -8 0.0954
6 11 0 0.1086
0 12 6 0.0891
-6 6 10 0.0969
-6 -11 0 0.1181
-2 -11 -10 0.0759
5 5 -9 0.0921
-3 3 13 0.0879
-6 6 -7 0.0765
0 10 -3 0.0805
9 -1 7 0.0922
6 -6 7 0.0850
1 -10 4 0.0855
4 9 11 0.0918
4 7 -7 0.0865
10 0 -5 0.1043
-7 7 -1 0.0928
-9 4 -1 0.0998
5 -9 0 0.0954
2 9 -5 0.0757
-3 3 -10 0.0617
-7 -6 -11 0.0736
-8 0 -9 0.0779
-9 -3 -8 0.0793

_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.137
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.8854 5.1035 11.3568 0.2327 0.9718 -0.0385
6.6840 -0.0122 -10.2979 -0.2154 -0.9015 -0.3754
1.9607 12.2702 6.2062 0.1180 0.4894 -0.8640
-2.9759 -12.3942 -4.7367 -0.0871 -0.3602 0.9288
10.0814 -1.3597 3.6486 0.8516 -0.5210 -0.0582
-2.1362 -11.5808 0.5025 0.2486 -0.1533 0.9564
-2.6477 -1.8555 -13.0870 -0.8764 -0.4765 -0.0694
-5.6475 -9.3674 -10.5081 -0.6769 -0.3690 0.6369
3.0399 2.7099 13.1607 0.8785 0.4777 -0.0044
-0.7123 -4.7598 10.1885 0.7034 0.3817 0.5996
2.7652 -5.3176 -12.6582 -0.4285 -0.9001 0.0782
0.4382 10.2803 10.6252 0.3493 0.7353 -0.5809
2.1854 -10.7240 -7.8940 -0.0194 -0.7920 0.6102
5.6204 11.1762 -0.0281 -0.0029 -0.0609 -0.9981
0.1757 12.0262 6.1074 0.0141 0.5935 -0.8047
-6.0515 6.1259 9.5296 0.0251 0.9914 -0.1283
-5.6358 -11.1633 0.0509 0.0029 0.0633 0.9980
-2.2434 -11.2113 -9.5060 -0.3617 -0.5930 0.7194
5.1269 4.6491 -9.2663 -0.3850 -0.6275 -0.6768
-2.7659 2.8709 12.9476 0.5185 0.8470 0.1170
-5.5560 5.5041 -6.5146 -0.8778 0.2106 -0.4303
0.2021 10.2613 -3.2435 -0.4859 0.1173 -0.8661
8.5417 -0.8420 7.4804 0.9723 -0.2328 0.0192
5.5325 -5.5322 6.5042 0.8766 -0.2103 0.4328
0.9194 -9.6206 3.9756 0.5763 -0.1389 0.8053
3.8205 9.4645 11.3673 0.6171 0.5287 -0.5828
3.7132 7.4394 -7.3442 -0.4376 -0.3729 -0.8182
10.0148 0.0054 -5.4864 0.2657 -0.8964 -0.3547
-7.2882 7.0214 -0.5469 -0.6716 0.6358 -0.3804
-9.2428 4.3780 -0.7368 -0.7194 0.6816 -0.1336
4.7590 -9.2773 0.3124 0.5756 -0.5445 0.6101
1.7514 9.3917 -5.0716 -0.4769 -0.0897 -0.8744
-3.4293 3.0842 -10.4077 -0.9109 -0.1699 -0.3760
-7.4567 -5.9043 -10.6867 -0.8974 -0.1665 0.4086
-8.1748 -0.1165 -8.6475 -0.9913 0.1299 0.0215
-9.2527 -3.2760 -8.4142 -0.9470 0.1244 0.2962

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58956
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.921
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  45.00   0.50    2.50    --   14.35  57.00  30.00   86
  2  ω      9.00  74.00   0.50    2.50    --   14.35  57.00 150.00  130
  3  ω     16.00  80.00   0.50    2.50    --   14.35  57.00  60.00  128
  4  ω     24.00  82.00   0.50    2.50    --   14.35  19.00-180.00  116
  5  ω      0.00  27.00   0.50    2.50    --   14.35 -57.00-180.00   54
  6  ω    -84.00  -1.00   0.50    2.50    --  -15.76 -59.00-140.56  166
  7  ω    -90.00 -12.00   0.50    2.50    --  -15.76 -19.00 -60.00  156
  8  ω    -94.00  -7.00   0.50    2.50    --  -15.76 -19.00-150.00  174
  9  ω    -42.00  -8.00   0.50    2.50    --  -15.76 -57.00   0.00   68
 10  ω    -60.00  -2.00   0.50    2.50    --  -15.76 -57.00 120.00  116
 11  ω    -45.00 -19.00   0.50    2.50    --  -15.76 -60.00 -59.31   52
 12  ω    -31.00  32.00   0.50    2.50    --  -15.76  60.00 153.76  126
 13  ω    -31.00  -6.00   0.50    2.50    --  -15.76  60.00-163.40   50
 14  ω      2.00  33.00   0.50    2.50    --  -15.76  60.00-163.40   62
 15  ω    -31.00  23.00   0.50    2.50    --  -15.76  60.00-117.52  108
 16  ω    -30.00  30.00   0.50    2.50    --  -15.76  57.00 -30.00  120
 17  ω    -30.00  37.00   0.50    2.50    --  -15.76  57.00   0.00  134
 18  ω    -30.00  28.00   0.50    2.50    --  -15.76  57.00 -90.00  116
 19  ω    -30.00  50.00   0.50    2.50    --  -15.76  57.00  30.00  160
 20  ω    -30.00  19.00   0.50    2.50    --  -15.76  57.00 -60.00   98
 21  ω    -30.00  41.00   0.50    2.50    --  -15.76  57.00 120.00  142
 22  ω    -30.00  31.00   0.50    2.50    --  -15.76  57.00  75.86  122
 23  ω     12.00  37.00   0.50    2.50    --   22.00 -60.00 -56.31   50
 24  ω    -94.00 -10.00   0.50    2.50    --  -22.09 -58.00 -78.21  168
 25  ω     -6.00  28.00   0.50    2.50    --  -22.09  57.00   0.00   68
 26  ω    -71.00 -14.00   0.50    2.50    --  -22.09 -60.00   4.16  114
 27  ω    -94.00 -48.00   0.50    2.50    --  -22.09 -59.00  32.97   92
 28  ω    -45.00  -9.00   0.50    2.50    --  -22.09 -59.00  32.97   72
 29  ω    -37.00  38.00   0.50    2.50    --  -22.09  60.00  69.65  150
 30  ω    -36.00  46.00   0.50    2.50    --  -22.09  57.00 -90.00  164
 31  ω    -89.00 -14.00   0.50    2.50    --  -22.09 -57.00-180.00  150
 32  ω    -36.00   1.00   0.50    2.50    --  -22.09  57.00-180.00   74
 33  ω      4.00  42.00   0.50    2.50    --  -22.09  57.00-180.00   76
 34  ω    -84.00 -16.00   0.50    2.50    --  -22.09 -57.00 120.00  136
 35  ω    -36.00  36.00   0.50    2.50    --  -22.09  57.00 150.00  144
 36  ω    -36.00 -10.00   0.50    2.50    --  -22.09  57.00   0.00   52
 37  ω    -93.00  -7.00   0.50    2.50    --  -22.09 -60.00-136.64  172
 38  ω    -36.00  12.00   0.50    2.50    --  -22.09  57.00 120.00   96
 39  ω    -36.00  50.00   0.50    2.50    --  -22.09  57.00 -60.00  172
 40  ω    -36.00  32.00   0.50    2.50    --  -22.09  57.00  30.00  136
 41  ω    -37.00  23.00   0.50    2.50    --  -22.09  60.00-141.55  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0590069000
_diffrn_orient_matrix_UB_12      -0.0297830000
_diffrn_orient_matrix_UB_13      0.0592542000
_diffrn_orient_matrix_UB_21      -0.0645329000
_diffrn_orient_matrix_UB_22      0.0271209000
_diffrn_orient_matrix_UB_23      0.0456216000
_diffrn_orient_matrix_UB_31      -0.0238279000
_diffrn_orient_matrix_UB_32      -0.0772736000
_diffrn_orient_matrix_UB_33      0.0210808000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5683
_reflns_number_total             6442
_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 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         6442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.062
_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)+(0.0347P)²+0.1140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C3(H3), C2(H2)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.64799(2) 0.55497(2) 0.90975(2) 0.01439(3) Uani 1 1 d . . . . .
O1 O 0.42404(8) 0.64275(8) 0.96803(7) 0.01839(11) Uani 1 1 d . . . . .
O2 O 0.85342(8) 0.45230(9) 0.82582(7) 0.01904(11) Uani 1 1 d . . . . .
O4 O 0.80212(10) 0.61014(11) 1.07614(8) 0.02549(14) Uani 1 1 d . . . . .
O3 O 0.69592(10) 0.48470(11) 0.63269(8) 0.02860(15) Uani 1 1 d . . . . .
N1 N 0.62565(10) 0.78449(9) 0.77836(8) 0.01755(12) Uani 1 1 d . . . . .
O5 O 0.65775(12) 0.49121(15) 0.34830(9) 0.0379(2) Uani 1 1 d . . . . .
C5 C 0.47648(11) 0.88503(10) 0.78771(9) 0.01765(14) Uani 1 1 d . . . . .
C9 C 0.83102(11) 0.42816(11) 0.70500(9) 0.01836(14) Uani 1 1 d . . . . .
C6 C 0.34697(11) 0.80882(10) 0.89729(9) 0.01725(13) Uani 1 1 d . . . . .
C1 C 0.74790(13) 0.84342(12) 0.68763(10) 0.02341(17) Uani 1 1 d . . . . .
H1 H 0.853594 0.770966 0.683231 0.028 Uiso 1 1 calc R U . . .
C4 C 0.44488(14) 1.05021(12) 0.70235(11) 0.02556(18) Uani 1 1 d . . . . .
H4 H 0.338643 1.120751 0.709157 0.031 Uiso 1 1 calc R U . . .
C3 C 0.56937(16) 1.11070(13) 0.60763(12) 0.0290(2) Uani 1 1 d . . . . .
H3 H 0.548856 1.222663 0.548020 0.035 Uiso 1 1 calc R U . . .
C8 C 0.30546(17) 0.90022(14) 1.01018(12) 0.0310(2) Uani 1 1 d . . . . .
H8A H 0.215241 0.858763 1.075270 0.047 Uiso 1 1 calc R U . . .
H8B H 0.266467 1.018004 0.959453 0.047 Uiso 1 1 calc R U . . .
H8C H 0.408137 0.882324 1.068009 0.047 Uiso 1 1 calc R U . . .
C2 C 0.72424(15) 1.00614(14) 0.60073(11) 0.02815(19) Uani 1 1 d . . . . .
H2 H 0.812185 1.045366 0.537702 0.034 Uiso 1 1 calc R U . . .
C10 C 0.97964(13) 0.32241(14) 0.65260(12) 0.02713(19) Uani 1 1 d . . . . .
H10A H 1.080129 0.371635 0.640600 0.041 Uiso 1 1 calc R U . . .
H10B H 0.950143 0.314779 0.558459 0.041 Uiso 1 1 calc R U . . .
H10C H 1.005053 0.212222 0.724734 0.041 Uiso 1 1 calc R U . . .
C7 C 0.18518(12) 0.81904(12) 0.81597(12) 0.02611(18) Uani 1 1 d . . . . .
H7A H 0.214567 0.759676 0.744648 0.039 Uiso 1 1 calc R U . . .
H7B H 0.134238 0.934418 0.764846 0.039 Uiso 1 1 calc R U . . .
H7C H 0.103182 0.769549 0.886362 0.039 Uiso 1 1 calc R U . . .
H5A H 0.561(3) 0.498(2) 0.338(2) 0.044(5) Uiso 1 1 d . . . . .
H5B H 0.679(2) 0.492(2) 0.4232(19) 0.038(4) Uiso 1 1 d . . . . .
H4A H 0.765(2) 0.571(2) 1.155(2) 0.044(5) Uiso 1 1 d . . . . .
H4B H 0.902(2) 0.5937(19) 1.0916(17) 0.030(4) Uiso 1 1 d . . . . .


_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 1.9187(6) . ?
Cu1 O1 1.9435(6) 2_667 ?
Cu1 O2 1.9583(6) . ?
Cu1 O4 2.3178(7) . ?
Cu1 N1 1.9825(7) . ?
O1 C6 1.4124(10) . ?
O2 C9 1.2813(11) . ?
O4 H4A 0.791(19) . ?
O4 H4B 0.797(17) . ?
O3 C9 1.2430(11) . ?
N1 C5 1.3398(12) . ?
N1 C1 1.3475(12) . ?
O5 H5A 0.78(2) . ?
O5 H5B 0.757(17) . ?
C5 C6 1.5339(12) . ?
C5 C4 1.3946(13) . ?
C9 C10 1.5108(13) . ?
C6 C8 1.5325(13) . ?
C6 C7 1.5310(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.3830(14) . ?
C4 H4 0.9500 . ?
C4 C3 1.3845(15) . ?
C3 H3 0.9500 . ?
C3 C2 1.3860(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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 O1 78.13(3) . 2_667 ?
O1 Cu1 O2 98.82(3) 2_667 . ?
O1 Cu1 O2 169.19(3) . . ?
O1 Cu1 O4 97.44(3) . . ?
O1 Cu1 O4 101.36(3) 2_667 . ?
O1 Cu1 N1 158.08(3) 2_667 . ?
O1 Cu1 N1 81.96(3) . . ?
O2 Cu1 O4 93.32(3) . . ?
O2 Cu1 N1 99.05(3) . . ?
N1 Cu1 O4 90.17(3) . . ?
Cu1 O1 Cu1 101.87(3) . 2_667 ?
C6 O1 Cu1 137.33(5) . 2_667 ?
C6 O1 Cu1 119.29(5) . . ?
C9 O2 Cu1 115.53(6) . . ?
Cu1 O4 H4A 106.6(13) . . ?
Cu1 O4 H4B 132.5(11) . . ?
H4A O4 H4B 103.1(17) . . ?
C5 N1 Cu1 114.78(6) . . ?
C5 N1 C1 119.96(8) . . ?
C1 N1 Cu1 125.23(7) . . ?
H5A O5 H5B 113.0(19) . . ?
N1 C5 C6 116.45(7) . . ?
N1 C5 C4 120.63(8) . . ?
C4 C5 C6 122.91(8) . . ?
O2 C9 C10 116.28(8) . . ?
O3 C9 O2 123.71(8) . . ?
O3 C9 C10 120.01(8) . . ?
O1 C6 C5 107.45(7) . . ?
O1 C6 C8 109.74(8) . . ?
O1 C6 C7 109.92(7) . . ?
C8 C6 C5 109.03(7) . . ?
C7 C6 C5 109.79(7) . . ?
C7 C6 C8 110.84(8) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.03(10) . . ?
C2 C1 H1 119.0 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.56(10) . . ?
C3 C4 H4 120.2 . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.28(9) . . ?
C2 C3 H3 120.4 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2 C3 118.52(10) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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 C6 C5 -2.84(9) . . . . ?
Cu1 O1 C6 C5 -165.87(6) 2_667 . . . ?
Cu1 O1 C6 C8 -121.26(7) . . . . ?
Cu1 O1 C6 C8 75.72(11) 2_667 . . . ?
Cu1 O1 C6 C7 116.59(7) . . . . ?
Cu1 O1 C6 C7 -46.43(11) 2_667 . . . ?
Cu1 O2 C9 O3 9.77(12) . . . . ?
Cu1 O2 C9 C10 -169.36(7) . . . . ?
Cu1 N1 C5 C6 0.08(10) . . . . ?
Cu1 N1 C5 C4 179.30(7) . . . . ?
Cu1 N1 C1 C2 -178.86(7) . . . . ?
N1 C5 C6 O1 1.68(10) . . . . ?
N1 C5 C6 C8 120.56(9) . . . . ?
N1 C5 C6 C7 -117.84(9) . . . . ?
N1 C5 C4 C3 -0.29(15) . . . . ?
N1 C1 C2 C3 -0.20(16) . . . . ?
C5 N1 C1 C2 -0.88(14) . . . . ?
C5 C4 C3 C2 -0.78(16) . . . . ?
C6 C5 C4 C3 178.88(9) . . . . ?
C1 N1 C5 C6 -178.10(8) . . . . ?
C1 N1 C5 C4 1.12(13) . . . . ?
C4 C5 C6 O1 -177.52(8) . . . . ?
C4 C5 C6 C8 -58.65(12) . . . . ?
C4 C5 C6 C7 62.96(11) . . . . ?
C4 C3 C2 C1 1.02(16) . . . . ?

_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 1.219
_oxdiff_exptl_absorpt_empirical_full_min 0.880
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cu(pyalk)4(OAc)4_tetramer
_database_code_depnum_ccdc_archive 'CCDC 2243591'
loop_
_audit_author_name
_audit_author_address
'Devi Prasad Adiyeri Saseendran'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_Cu(pyalk)4(OAc)4_tetramer 
;
PROBLEM: Short Inter D-H..H-D       H3A      ..H11A     .       2.06 Ang.
RESPONSE: The inter D-H ...H-D distance is short as a result of elongated N-H and O-H bonds due to presence of hydrogen bonding interactions. The H atoms were assigned by Q peaks associated with O and N atoms.
;
_vrf_PLAT420_Cu(pyalk)4(OAc)4_tetramer 
;
PROBLEM: D-H Bond Without Acceptor  O12A     --H12A     .     Please Check
RESPONSE: The Hydrogen atoms on O12 were fixed at calculated positions since they couldn't be identified from Q peaks. So hydrogen bonding interactions couldn't be precisely identified
;
# Added during the CSD deposition process: Tuesday 21 February 2023 10:50 AM
# end Validation Reply Form

_audit_creation_date             2023-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C40 H52 Cu4 N4 O12), 4(C6 H16 N), 4(Cl O3.75), 6(H2 O)'
_chemical_formula_sum            'C104 H180 Cl4 Cu8 N12 O45'
_chemical_formula_weight         2968.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H92 Cl2 Cu4 N6 O24'
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'
Cl Cl 0.3639 0.7018 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.15690(10)
_cell_length_b                   31.5203(3)
_cell_length_c                   11.78070(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.8590(10)
_cell_angle_gamma                90
_cell_volume                     3368.31(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    21572
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      73.0270
_cell_measurement_theta_min      4.8900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -16 3 0.0334
5 1 -4 0.0448
4 -15 -2 0.0343
1 -20 1 0.0243
0 -20 -2 0.0285
2 -15 -5 0.0352
1 -7 -7 0.0353
-4 -15 -1 0.0348
-1 -4 -7 0.0369
-4 -13 -2 0.0357
4 12 -4 0.0428
-1 2 -7 0.0328
-5 -10 -2 0.0370
-2 4 -7 0.0339
-4 -1 -5 0.0345
0 16 -5 0.0343
-3 13 -4 0.0334
-1 17 -4 0.0328
1 20 -1 0.0322
-2 20 1 0.0409
1 11 6 0.0326
3 14 4 0.0289
2 12 6 0.0272
1 3 7 0.0288
2 4 7 0.0257
4 -2 4 0.0300
1 -9 6 0.0297
-3 -8 6 0.0319
-6 -5 3 0.0383
1 18 3 0.0311

_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.063
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.0039 -15.9969 2.9992 0.1334 -0.2755 0.9377
5.0078 1.0006 -3.9920 0.2120 -0.4450 -0.7987
4.0062 -14.9943 -1.9902 0.4934 -0.8704 -0.1373
1.0011 -19.9925 1.0056 0.4820 -0.7274 0.4958
0.0049 -20.0030 -1.9913 0.0704 -0.9054 0.4471
2.0094 -15.0071 -4.9877 -0.0404 -1.0096 -0.0744
1.0109 -7.0158 -6.9883 -0.4609 -0.8111 -0.2913
-3.9989 -15.0102 -0.9967 -0.3878 -0.4878 0.8080
-0.9903 -4.0208 -6.9906 -0.7448 -0.6194 -0.1514
-3.9977 -13.0131 -1.9960 -0.5106 -0.4840 0.6992
4.0062 11.9970 -3.9961 -0.0550 0.0122 -0.9918
-0.9909 1.9784 -6.9924 -0.8238 -0.3911 -0.3176
-4.9985 -10.0158 -1.9976 -0.6723 -0.3310 0.7276
-1.9916 3.9759 -6.9937 -0.9724 -0.2762 -0.2615
-3.9948 -1.0227 -4.9960 -0.9580 -0.2443 0.2068
0.0053 15.9845 -4.9987 -0.6930 0.2473 -0.7100
-2.9972 12.9806 -4.0009 -0.9237 0.3218 -0.2391
-0.9966 16.9847 -4.0009 -0.7319 0.3964 -0.5728
0.9998 19.9971 -1.0043 -0.2376 0.6498 -0.7188
-2.0044 19.9956 0.9912 -0.4113 0.9107 -0.2775
0.9910 11.0172 5.9897 0.5562 0.8134 -0.0959
2.9944 14.0161 3.9926 0.5682 0.7054 -0.5087
1.9913 12.0194 5.9900 0.6652 0.8126 -0.2350
0.9904 3.0209 6.9909 0.7580 0.5813 0.1791
1.9908 4.0231 6.9912 0.8670 0.5806 0.0399
3.9965 -1.9796 3.9982 0.9011 0.0579 -0.1770
0.9930 -8.9803 5.9959 0.8195 0.0525 0.4580
-3.0089 -7.9897 5.9930 0.3175 0.2457 0.8763
-6.0064 -5.0052 2.9939 -0.3780 0.2594 0.9675
0.9944 18.0082 2.9913 0.1746 0.8628 -0.4499

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43173
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.569
_diffrn_reflns_theta_min         2.804
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  20.00   0.50   10.26    --    0.00 -75.00  45.00  148
  2  ω    -60.00 -15.00   0.50   10.26    --  -88.50  75.00 172.00   90
  3  ω   -145.00-114.00   0.50   10.26    --  -88.50 -75.00  45.00   62
  4  ω   -103.00 -69.00   0.50   10.26    --  -88.50  75.00 172.00   68
  5  ω     58.00  83.00   0.50   10.26    --   97.44 -75.00  45.00   50
  6  ω     79.00 113.00   0.50   10.26    --   97.44  75.00 172.00   68
  7  ω    -48.00   6.00   0.50   10.26    --    0.00 -57.00 -90.00  108
  8  ω     40.00  72.00   0.50   10.26    --    0.00  37.00 150.00   64
  9  ω    -15.00  17.00   0.50   10.26    --    0.00  37.00 150.00   64
 10  ω    -78.00  10.00   0.50   10.26    --    0.00 -37.00-180.00  176
 11  ω     16.00  41.00   0.50   10.26    --    0.00  75.00 172.00   50
 12  ω   -104.00  -9.00   0.50   10.26    --  -88.50  30.00 150.00  190
 13  ω   -164.00 -81.00   0.50   10.26    --  -88.50-111.00   0.00  166
 14  ω   -145.00-114.00   0.50   10.26    --  -88.50 -30.00  90.00   62
 15  ω    -55.00 -11.00   0.50   10.26    --  -88.50 111.00 -90.00   88
 16  ω   -103.00 -73.00   0.50   10.26    --  -88.50 -30.00  90.00   60
 17  ω   -130.00 -78.00   0.50   10.26    --  -88.50 -45.00 -60.00  104
 18  ω    -83.00 -12.00   0.50   10.26    --  -88.50 111.00 -60.00  142
 19  ω    -87.00 -61.00   0.50   10.26    --  -88.50  45.00-180.00   52
 20  ω   -117.00 -91.00   0.50   10.26    --  -88.50 -94.00 150.00   52
 21  ω     86.00 117.00   0.50   10.26    --   97.44  61.00 -60.00   62
 22  ω     73.00 143.00   0.50   10.26    --   97.44 178.00 -30.00  140
 23  ω     90.00 130.00   0.50   10.26    --   97.44  45.00 -60.00   80
 24  ω    130.00 176.00   0.50   10.26    --   97.44  15.00 -30.00   92
 25  ω     82.00 175.00   0.50   10.26    --   97.44  30.00 -90.00  186
 26  ω     59.00 107.00   0.50   10.26    --   97.44-111.00  30.00   96
 27  ω     24.00  50.00   0.50   10.26    --   97.44-111.00  30.00   52
 28  ω     39.00 109.00   0.50   10.26    --   97.44-111.00 120.00  140
 29  ω     84.00 170.00   0.50   10.26    --   97.44  45.00-180.00  172
 30  ω    113.00 162.00   0.50   10.26    --   97.44  61.00  90.00   98
 31  ω     83.00 108.00   0.50   10.26    --   97.44 -45.00 -90.00   50
 32  ω     21.00  96.00   0.50   10.26    --   97.44 -45.00   0.00  150
 33  ω     82.00 171.00   0.50   10.26    --   97.44  30.00-120.00  178
 34  ω     22.00  76.00   0.50   10.26    --   97.44 -45.00 -90.00  108
 35  ω    138.00 163.00   0.50   10.26    --   97.44  61.00 -60.00   50
 36  ω     80.00 107.00   0.50   10.26    --   97.44  61.00  90.00   54
 37  ω     48.00  73.00   0.50   10.26    --   97.44 -75.00  45.00   50
 38  ω      1.00  26.00   0.50   10.26    --    0.00  75.00 172.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1221246000
_diffrn_orient_matrix_UB_12      -0.0131255000
_diffrn_orient_matrix_UB_13      0.0967976000
_diffrn_orient_matrix_UB_21      -0.0389083000
_diffrn_orient_matrix_UB_22      0.0380672000
_diffrn_orient_matrix_UB_23      0.0722146000
_diffrn_orient_matrix_UB_31      -0.1114068000
_diffrn_orient_matrix_UB_32      -0.0276936000
_diffrn_orient_matrix_UB_33      0.0533666000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5758
_reflns_number_total             6646
_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 1.171.39.9b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+2.7649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1113
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O8(0.75) O12A(0.5) H12A(0.5) H12B(0.5)
3.a Free rotating group:
 O11(H11A,H11B), O12A(H12A,H12B)
3.b Ternary CH refined with riding coordinates:
 N3(H3A)
3.c Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C23(H23A,H23B), C21(H21A,H21B)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C11(H11), C4(H4), C3(H3), C14(H14), C12(H12), C13(H13)
3.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C10(H10A,H10B,H10C), C7(H7A,H7B,
 H7C), C20(H20A,H20B,H20C), C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.48168(3) 0.53407(2) 0.89195(3) 0.02156(10) Uani 1 1 d . . . . .
Cu2 Cu 0.35937(4) 0.44833(2) 0.83761(3) 0.02290(10) Uani 1 1 d . . . . .
Cl1 Cl 0.38479(8) 0.24510(3) 0.03503(7) 0.0529(2) Uani 1 1 d . . . . .
O4 O 0.54789(17) 0.47421(5) 0.90548(13) 0.0224(3) Uani 1 1 d . . . . .
O1 O 0.30520(17) 0.50789(5) 0.81955(14) 0.0261(3) Uani 1 1 d . . . . .
O2 O 0.65953(17) 0.56208(5) 0.96449(13) 0.0244(3) Uani 1 1 d . . . . .
O5 O 0.17541(19) 0.42017(5) 0.78244(14) 0.0299(4) Uani 1 1 d . . . . .
O11 O 0.1957(2) 0.39261(6) 0.39573(15) 0.0352(4) Uani 1 1 d G . . . .
H11A H 0.214744 0.406662 0.459771 0.053 Uiso 1 1 d G U . . .
H11B H 0.235705 0.407743 0.346321 0.053 Uiso 1 1 d G U . . .
O6 O 0.2522(2) 0.41900(6) 0.61253(15) 0.0379(4) Uani 1 1 d . . . . .
O3 O 0.6972(2) 0.57752(7) 0.78829(15) 0.0398(4) Uani 1 1 d . . . . .
N1 N 0.3683(2) 0.58677(6) 0.84458(16) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.4899(2) 0.39742(6) 0.83827(16) 0.0272(4) Uani 1 1 d . . . . .
N3 N 0.3837(2) 0.32666(7) 0.42811(18) 0.0332(5) Uani 1 1 d . . . . .
H3A H 0.320612 0.352570 0.415116 0.040 Uiso 1 1 calc R U . . .
O7 O 0.3407(3) 0.28810(8) 0.0445(2) 0.0654(7) Uani 1 1 d . . . . .
C5 C 0.2451(3) 0.57928(7) 0.7717(2) 0.0250(5) Uani 1 1 d . . . . .
C15 C 0.6343(3) 0.40762(8) 0.85050(19) 0.0267(5) Uani 1 1 d . . . . .
O9 O 0.3109(3) 0.21814(9) 0.1068(3) 0.0691(7) Uani 1 1 d . . . . .
C9 C 0.7314(3) 0.58127(8) 0.8930(2) 0.0277(5) Uani 1 1 d . . . . .
C6 C 0.2182(3) 0.53285(7) 0.7369(2) 0.0267(5) Uani 1 1 d . . . . .
C16 C 0.6666(3) 0.45513(7) 0.85500(19) 0.0247(5) Uani 1 1 d . . . . .
C19 C 0.1598(3) 0.41012(8) 0.6768(2) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.4040(3) 0.62671(7) 0.8775(2) 0.0272(5) Uani 1 1 d . . . . .
H1 H 0.491906 0.631462 0.928881 0.033 Uiso 1 1 calc R U . . .
C2 C 0.3178(3) 0.66090(8) 0.8395(2) 0.0322(5) Uani 1 1 d . . . . .
H2 H 0.344487 0.688818 0.864699 0.039 Uiso 1 1 calc R U . . .
C18 C 0.8129(3) 0.46517(8) 0.9270(2) 0.0314(5) Uani 1 1 d . . . . .
H18A H 0.825316 0.496000 0.933308 0.047 Uiso 1 1 calc R U . . .
H18B H 0.893443 0.453063 0.890507 0.047 Uiso 1 1 calc R U . . .
H18C H 0.814535 0.452932 1.003619 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6636(3) 0.47098(8) 0.7313(2) 0.0316(5) Uani 1 1 d . . . . .
H17A H 0.567160 0.464811 0.687400 0.047 Uiso 1 1 calc R U . . .
H17B H 0.740759 0.456577 0.695807 0.047 Uiso 1 1 calc R U . . .
H17C H 0.681064 0.501660 0.731775 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4490(3) 0.35664(8) 0.8331(2) 0.0326(5) Uani 1 1 d . . . . .
H11 H 0.347026 0.349914 0.826432 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1541(3) 0.61252(8) 0.7292(2) 0.0310(5) Uani 1 1 d . . . . .
H4 H 0.067379 0.607134 0.677226 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1913(3) 0.65368(8) 0.7635(2) 0.0346(6) Uani 1 1 d . . . . .
H3 H 0.130187 0.676737 0.735040 0.041 Uiso 1 1 calc R U . . .
C10 C 0.8566(3) 0.60915(9) 0.9438(3) 0.0387(6) Uani 1 1 d . . . . .
H10A H 0.823524 0.638735 0.942638 0.058 Uiso 1 1 calc R U . . .
H10B H 0.938625 0.606440 0.898903 0.058 Uiso 1 1 calc R U . . .
H10C H 0.889296 0.600454 1.023099 0.058 Uiso 1 1 calc R U . . .
C14 C 0.7413(3) 0.37609(8) 0.8539(2) 0.0350(6) Uani 1 1 d . . . . .
H14 H 0.842781 0.383385 0.861107 0.042 Uiso 1 1 calc R U . . .
O8 O 0.5391(3) 0.24319(10) 0.0695(4) 0.0724(11) Uani 0.75 1 d . . P . .
C12 C 0.5502(3) 0.32403(8) 0.8371(2) 0.0391(6) Uani 1 1 d . . . . .
H12 H 0.518478 0.295305 0.833393 0.047 Uiso 1 1 calc R U . . .
C13 C 0.6979(3) 0.33388(9) 0.8465(2) 0.0413(7) Uani 1 1 d . . . . .
H13 H 0.769421 0.311982 0.847960 0.050 Uiso 1 1 calc R U . . .
C7 C 0.0558(3) 0.52100(9) 0.7339(3) 0.0406(7) Uani 1 1 d . . . . .
H7A H 0.042444 0.490836 0.715108 0.061 Uiso 1 1 calc R U . . .
H7B H -0.004276 0.538063 0.675613 0.061 Uiso 1 1 calc R U . . .
H7C H 0.025199 0.526496 0.809055 0.061 Uiso 1 1 calc R U . . .
C25 C 0.3428(3) 0.30645(10) 0.5336(2) 0.0410(6) Uani 1 1 d . . . . .
H25A H 0.235089 0.301310 0.522456 0.049 Uiso 1 1 calc R U . . .
H25B H 0.364741 0.326609 0.598166 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0208(3) 0.38676(11) 0.6323(2) 0.0430(7) Uani 1 1 d . . . . .
H20A H 0.013927 0.360867 0.677290 0.064 Uiso 1 1 calc R U . . .
H20B H 0.022205 0.379264 0.551718 0.064 Uiso 1 1 calc R U . . .
H20C H -0.064556 0.404921 0.638820 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3489(3) 0.30034(11) 0.3214(3) 0.0461(7) Uani 1 1 d . . . . .
H23A H 0.381293 0.315755 0.256023 0.055 Uiso 1 1 calc R U . . .
H23B H 0.404833 0.273407 0.331278 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2687(4) 0.52717(9) 0.6187(2) 0.0408(6) Uani 1 1 d . . . . .
H8A H 0.372304 0.535603 0.622747 0.061 Uiso 1 1 calc R U . . .
H8B H 0.208050 0.544925 0.562440 0.061 Uiso 1 1 calc R U . . .
H8C H 0.257985 0.497347 0.595497 0.061 Uiso 1 1 calc R U . . .
O10 O 0.3510(5) 0.23269(13) -0.0817(3) 0.1158(15) Uani 1 1 d . . . . .
C21 C 0.5400(3) 0.34212(10) 0.4376(3) 0.0412(6) Uani 1 1 d . . . . .
H21A H 0.554278 0.356609 0.365423 0.049 Uiso 1 1 calc R U . . .
H21B H 0.606974 0.317340 0.446696 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5822(3) 0.37207(11) 0.5359(3) 0.0468(7) Uani 1 1 d . . . . .
H22A H 0.510587 0.395309 0.532045 0.070 Uiso 1 1 calc R U . . .
H22B H 0.680565 0.383636 0.531433 0.070 Uiso 1 1 calc R U . . .
H22C H 0.582940 0.356782 0.608466 0.070 Uiso 1 1 calc R U . . .
C24 C 0.1875(4) 0.29061(12) 0.2947(3) 0.0560(9) Uani 1 1 d . . . . .
H24A H 0.168798 0.275462 0.221519 0.084 Uiso 1 1 calc R U . . .
H24B H 0.131256 0.317151 0.289475 0.084 Uiso 1 1 calc R U . . .
H24C H 0.157133 0.272875 0.355649 0.084 Uiso 1 1 calc R U . . .
C26 C 0.4197(4) 0.26551(12) 0.5661(4) 0.0639(10) Uani 1 1 d . . . . .
H26A H 0.399155 0.245261 0.502788 0.096 Uiso 1 1 calc R U . . .
H26B H 0.384147 0.253962 0.634527 0.096 Uiso 1 1 calc R U . . .
H26C H 0.526143 0.270474 0.582181 0.096 Uiso 1 1 calc R U . . .
O12A O 0.0792(7) 0.29856(18) -0.1738(6) 0.0843(19) Uani 0.5 1 d G . P A 2
H12A H 0.023594 0.276752 -0.164730 0.126 Uiso 0.5 1 d G U P A 2
H12B H 0.147567 0.288583 -0.210923 0.126 Uiso 0.5 1 d G U P A 2


_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 O4 1.9814(16) . ?
Cu1 O1 1.9086(16) . ?
Cu1 O2 1.9446(16) . ?
Cu1 N1 1.998(2) . ?
Cu2 O4 1.9768(16) . ?
Cu2 O1 1.9462(16) . ?
Cu2 O2 2.3840(16) 3_667 ?
Cu2 O5 1.9361(17) . ?
Cu2 N2 2.000(2) . ?
Cl1 O7 1.423(3) . ?
Cl1 O9 1.432(3) . ?
Cl1 O8 1.417(3) . ?
Cl1 O10 1.423(3) . ?
O4 C16 1.440(3) . ?
O1 C6 1.410(3) . ?
O2 C9 1.288(3) . ?
O5 C19 1.273(3) . ?
O11 H11A 0.8716 . ?
O11 H11B 0.8710 . ?
O6 C19 1.242(3) . ?
O3 C9 1.236(3) . ?
N1 C5 1.342(3) . ?
N1 C1 1.345(3) . ?
N2 C15 1.349(3) . ?
N2 C11 1.338(3) . ?
N3 H3A 1.0000 . ?
N3 C25 1.490(3) . ?
N3 C23 1.503(3) . ?
N3 C21 1.501(3) . ?
C5 C6 1.531(3) . ?
C5 C4 1.388(3) . ?
C15 C16 1.526(3) . ?
C15 C14 1.392(3) . ?
C9 C10 1.503(4) . ?
C6 C7 1.529(3) . ?
C6 C8 1.537(4) . ?
C16 C18 1.518(3) . ?
C16 C17 1.538(3) . ?
C19 C20 1.502(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.387(4) . ?
C3 H3 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(4) . ?
C13 H13 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.495(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.500(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.503(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O12A H12A 0.8704 . ?
O12A H12B 0.8700 . ?

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
O4 Cu1 N1 162.92(8) . . ?
O1 Cu1 O4 81.69(7) . . ?
O1 Cu1 O2 178.60(7) . . ?
O1 Cu1 N1 81.87(7) . . ?
O2 Cu1 O4 99.69(7) . . ?
O2 Cu1 N1 96.73(7) . . ?
O4 Cu2 O2 80.64(6) . 3_667 ?
O4 Cu2 N2 80.87(8) . . ?
O1 Cu2 O4 80.88(7) . . ?
O1 Cu2 O2 100.84(6) . 3_667 ?
O1 Cu2 N2 156.58(8) . . ?
O5 Cu2 O4 175.28(7) . . ?
O5 Cu2 O1 102.04(7) . . ?
O5 Cu2 O2 95.11(6) . 3_667 ?
O5 Cu2 N2 97.20(8) . . ?
N2 Cu2 O2 90.51(7) . 3_667 ?
O7 Cl1 O9 110.88(16) . . ?
O8 Cl1 O7 107.49(17) . . ?
O8 Cl1 O9 109.8(2) . . ?
O8 Cl1 O10 110.0(3) . . ?
O10 Cl1 O7 108.1(2) . . ?
O10 Cl1 O9 110.5(2) . . ?
Cu2 O4 Cu1 96.88(7) . . ?
C16 O4 Cu1 127.20(13) . . ?
C16 O4 Cu2 109.10(13) . . ?
Cu1 O1 Cu2 100.40(7) . . ?
C6 O1 Cu1 115.54(14) . . ?
C6 O1 Cu2 136.46(15) . . ?
Cu1 O2 Cu2 101.47(6) . 3_667 ?
C9 O2 Cu1 113.43(15) . . ?
C9 O2 Cu2 144.68(15) . 3_667 ?
C19 O5 Cu2 114.73(15) . . ?
H11A O11 H11B 104.3 . . ?
C5 N1 Cu1 113.06(16) . . ?
C5 N1 C1 120.0(2) . . ?
C1 N1 Cu1 126.95(16) . . ?
C15 N2 Cu2 112.67(16) . . ?
C11 N2 Cu2 127.39(18) . . ?
C11 N2 C15 119.9(2) . . ?
C25 N3 H3A 105.7 . . ?
C25 N3 C23 114.4(2) . . ?
C25 N3 C21 115.0(2) . . ?
C23 N3 H3A 105.7 . . ?
C21 N3 H3A 105.7 . . ?
C21 N3 C23 109.4(2) . . ?
N1 C5 C6 115.5(2) . . ?
N1 C5 C4 120.5(2) . . ?
C4 C5 C6 123.9(2) . . ?
N2 C15 C16 114.8(2) . . ?
N2 C15 C14 120.6(2) . . ?
C14 C15 C16 124.6(2) . . ?
O2 C9 C10 116.4(2) . . ?
O3 C9 O2 121.7(2) . . ?
O3 C9 C10 121.9(2) . . ?
O1 C6 C5 107.06(19) . . ?
O1 C6 C7 109.6(2) . . ?
O1 C6 C8 110.4(2) . . ?
C5 C6 C8 107.3(2) . . ?
C7 C6 C5 111.1(2) . . ?
C7 C6 C8 111.3(2) . . ?
O4 C16 C15 105.70(18) . . ?
O4 C16 C18 109.92(19) . . ?
O4 C16 C17 109.83(18) . . ?
C15 C16 C17 107.93(19) . . ?
C18 C16 C15 112.10(19) . . ?
C18 C16 C17 111.2(2) . . ?
O5 C19 C20 116.1(2) . . ?
O6 C19 O5 123.0(2) . . ?
O6 C19 C20 120.9(2) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(2) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(2) . . ?
C3 C2 H2 120.8 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C11 H11 118.9 . . ?
N2 C11 C12 122.1(3) . . ?
C12 C11 H11 118.9 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.3 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C25 H25A 108.6 . . ?
N3 C25 H25B 108.6 . . ?
N3 C25 C26 114.8(3) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C23 H23A 109.2 . . ?
N3 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 N3 112.2(2) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
N3 C21 C22 113.8(2) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?
H12A O12A H12B 104.5 . . ?

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 O4 C16 C15 -158.25(14) . . . . ?
Cu1 O4 C16 C18 80.6(2) . . . . ?
Cu1 O4 C16 C17 -42.1(3) . . . . ?
Cu1 O1 C6 C5 -28.9(2) . . . . ?
Cu1 O1 C6 C7 -149.55(18) . . . . ?
Cu1 O1 C6 C8 87.5(2) . . . . ?
Cu1 O2 C9 O3 -7.8(3) . . . . ?
Cu1 O2 C9 C10 170.87(17) . . . . ?
Cu1 N1 C5 C6 -1.7(2) . . . . ?
Cu1 N1 C5 C4 -179.28(18) . . . . ?
Cu1 N1 C1 C2 179.91(18) . . . . ?
Cu2 O4 C16 C15 -43.29(19) . . . . ?
Cu2 O4 C16 C18 -164.46(15) . . . . ?
Cu2 O4 C16 C17 72.9(2) . . . . ?
Cu2 O1 C6 C5 -171.46(15) . . . . ?
Cu2 O1 C6 C7 67.9(3) . . . . ?
Cu2 O1 C6 C8 -55.0(3) . . . . ?
Cu2 O2 C9 O3 -178.36(17) 3_667 . . . ?
Cu2 O2 C9 C10 0.3(4) 3_667 . . . ?
Cu2 O5 C19 O6 -2.6(3) . . . . ?
Cu2 O5 C19 C20 177.80(19) . . . . ?
Cu2 N2 C15 C16 -2.9(2) . . . . ?
Cu2 N2 C15 C14 179.41(18) . . . . ?
Cu2 N2 C11 C12 -178.35(19) . . . . ?
N1 C5 C6 O1 19.1(3) . . . . ?
N1 C5 C6 C7 138.7(2) . . . . ?
N1 C5 C6 C8 -99.5(2) . . . . ?
N1 C5 C4 C3 -0.5(4) . . . . ?
N1 C1 C2 C3 -0.9(4) . . . . ?
N2 C15 C16 O4 30.3(3) . . . . ?
N2 C15 C16 C18 150.1(2) . . . . ?
N2 C15 C16 C17 -87.1(2) . . . . ?
N2 C15 C14 C13 -1.1(4) . . . . ?
N2 C11 C12 C13 -0.1(4) . . . . ?
C5 N1 C1 C2 0.3(3) . . . . ?
C5 C4 C3 C2 -0.1(4) . . . . ?
C15 N2 C11 C12 -1.6(4) . . . . ?
C15 C14 C13 C12 -0.6(4) . . . . ?
C6 C5 C4 C3 -177.8(2) . . . . ?
C16 C15 C14 C13 -178.5(2) . . . . ?
C1 N1 C5 C6 178.0(2) . . . . ?
C1 N1 C5 C4 0.4(3) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C11 N2 C15 C16 179.9(2) . . . . ?
C11 N2 C15 C14 2.2(3) . . . . ?
C11 C12 C13 C14 1.2(4) . . . . ?
C4 C5 C6 O1 -163.4(2) . . . . ?
C4 C5 C6 C7 -43.8(3) . . . . ?
C4 C5 C6 C8 78.0(3) . . . . ?
C14 C15 C16 O4 -152.1(2) . . . . ?
C14 C15 C16 C18 -32.4(3) . . . . ?
C14 C15 C16 C17 90.4(3) . . . . ?
C25 N3 C23 C24 60.0(4) . . . . ?
C25 N3 C21 C22 -54.8(3) . . . . ?
C23 N3 C25 C26 61.3(3) . . . . ?
C23 N3 C21 C22 174.8(3) . . . . ?
C21 N3 C25 C26 -66.6(3) . . . . ?
C21 N3 C23 C24 -169.3(3) . . . . ?

_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 3.348
_oxdiff_exptl_absorpt_empirical_full_min 0.671
