# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1885563'
_audit_update_record             
;
2018-12-16 deposited with the CCDC.	2019-09-10 downloaded from the CCDC.
;
_audit_creation_date             2018-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H33 Cu3 N15 O18'
_chemical_formula_sum            'C45 H33 Cu3 N15 O18'
_chemical_formula_weight         1262.48
_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           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                   12.1943(4)
_cell_length_b                   24.9979(10)
_cell_length_c                   19.9314(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.521(3)
_cell_angle_gamma                90
_cell_volume                     6056.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5175
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.2010
_cell_measurement_theta_min      4.0210
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            10705
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         4.044
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5281
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00  -2.00   1.00    3.50    --  -40.54 125.00 -30.00   91
  2  ω    -76.00  -2.00   1.00    3.50    --  -40.54 125.00 -90.00   74
  3  ω   -110.00 -23.00   1.00    3.50    --  -40.54 -37.00  30.00   87
  4  ω      3.00  81.00   1.00    3.50    --   40.54 -99.00 -90.00   78
  5  ω     92.00 162.00   1.00   14.00    --  106.40  45.00 120.00   70
  6  ω     94.00 178.00   1.00   14.00    --  106.40 125.00  30.00   84
  7  ω    126.00 153.00   1.00   14.00    --  106.40 125.00   0.00   27
  8  ω     96.00 178.00   1.00   14.00    --  106.40  61.00-150.00   82
  9  ω     77.00 173.00   1.00   14.00    --  106.40  61.00 150.00   96
 10  ω     30.00 133.00   1.00   14.00    --  106.40 -77.00  90.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0393185000
_diffrn_orient_matrix_UB_12      0.0500897000
_diffrn_orient_matrix_UB_13      0.0364135000
_diffrn_orient_matrix_UB_21      0.0067532000
_diffrn_orient_matrix_UB_22      -0.0310925000
_diffrn_orient_matrix_UB_23      0.0668315000
_diffrn_orient_matrix_UB_31      0.1202867000
_diffrn_orient_matrix_UB_32      0.0180655000
_diffrn_orient_matrix_UB_33      0.0145821000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5657
_reflns_number_total             10705
_reflns_odcompleteness_completeness 99.28
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.067
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10705
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0997
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1550P)²+13.1008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2623
_refine_ls_wR_factor_ref         0.3155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O10-N13
 1.284 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C32(H32A,H32B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C73(H73), C15(H15), C17(H17), C10(H10), C43(H43), C33(H33), C20(H20), C8(H8),
 C4(H4), C30(H30), C21(H21), C22(H22), C11(H11), C2(H2), C1(H1), C27(H27),
 C23(H23), C36(H36), C9(H9), C3(H3), C35(H35), C28(H28), C42(H42), C40(H40),
 C29(H29), C41(H41), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.64115(8) 0.50146(6) 1.02845(6) 0.0655(4) Uani 1 1 d . . . . .
Cu3 Cu 0.47835(12) 0.68123(7) 0.51737(7) 0.0857(5) Uani 1 1 d . . . . .
Cu2 Cu 1.18731(14) 0.58002(7) 0.47896(7) 0.0951(5) Uani 1 1 d . . . . .
O4 O 0.4959(4) 0.5149(3) 1.0633(3) 0.0763(18) Uani 1 1 d . . . . .
N2 N 0.7735(5) 0.4932(3) 0.9801(3) 0.0571(15) Uani 1 1 d . . . . .
O3 O 0.6382(5) 0.4270(3) 1.0590(3) 0.0804(18) Uani 1 1 d . . . . .
O6 O 0.5600(6) 0.5135(4) 1.1651(4) 0.110(3) Uani 1 1 d . . . . .
N1 N 0.6622(5) 0.5790(3) 1.0038(3) 0.0679(18) Uani 1 1 d . . . . .
N4 N 1.2482(6) 0.5686(3) 0.5755(4) 0.0731(19) Uani 1 1 d . . . . .
O18 O 0.3882(7) 0.7682(4) 0.5709(5) 0.115(3) Uani 1 1 d . . . . .
N6 N 1.0444(5) 0.6653(3) 0.6198(3) 0.0633(17) Uani 1 1 d . . . . .
N9 N 0.6343(5) 0.5937(3) 0.6635(3) 0.0665(18) Uani 1 1 d . . . . .
N3 N 0.9049(5) 0.5329(3) 0.9246(3) 0.0599(16) Uani 1 1 d . . . . .
N5 N 1.0930(6) 0.6295(3) 0.5241(3) 0.0694(19) Uani 1 1 d . . . . .
N8 N 0.5301(6) 0.6528(3) 0.6060(4) 0.078(2) Uani 1 1 d . . . . .
C6 C 0.8112(6) 0.5395(4) 0.9574(3) 0.0559(19) Uani 1 1 d . . . . .
N11 N 0.4811(6) 0.5115(3) 1.1259(3) 0.072(2) Uani 1 1 d . . . . .
C18 C 0.9699(6) 0.6364(3) 0.7242(4) 0.0531(17) Uani 1 1 d . . . . .
C73 C 0.9991(5) 0.6224(3) 0.7904(4) 0.0551(18) Uani 1 1 d . . . . .
H73 H 1.060210 0.638035 0.813371 0.066 Uiso 1 1 calc R . . . .
N7 N 0.6030(6) 0.6376(3) 0.4889(3) 0.074(2) Uani 1 1 d . . . . .
O16 O 0.3225(6) 0.6922(3) 0.5417(4) 0.095(2) Uani 1 1 d . . . . .
O2 O 0.7359(6) 0.3743(4) 1.1240(5) 0.123(3) Uani 1 1 d . . . . .
O1 O 0.7677(5) 0.4571(4) 1.1262(3) 0.102(3) Uani 1 1 d . . . . .
O13 O 0.4454(7) 0.7178(4) 0.4316(4) 0.115(3) Uani 1 1 d . . . . .
C5 C 0.7494(6) 0.5883(4) 0.9671(4) 0.0604(19) Uani 1 1 d . . . . .
C16 C 0.8155(6) 0.5773(3) 0.7229(4) 0.0540(17) Uani 1 1 d . . . . .
O8 O 1.2984(7) 0.5330(3) 0.4407(4) 0.107(2) Uani 1 1 d . . . . .
O5 O 0.3879(6) 0.5050(4) 1.1427(4) 0.114(3) Uani 1 1 d . . . . .
O17 O 0.2251(7) 0.7488(4) 0.5936(5) 0.114(3) Uani 1 1 d . . . . .
C13 C 0.9739(6) 0.5715(4) 0.8949(4) 0.068(2) Uani 1 1 d . . . . .
H13A H 1.048503 0.557752 0.896748 0.081 Uiso 1 1 calc R . . . .
H13B H 0.975047 0.604086 0.921365 0.081 Uiso 1 1 calc R . . . .
O7 O 1.3628(8) 0.6107(4) 0.4422(7) 0.157(5) Uani 1 1 d . . . . .
N10 N 0.7154(6) 0.4191(5) 1.1050(4) 0.087(3) Uani 1 1 d . . . . .
C26 C 1.0143(7) 0.6688(4) 0.5083(4) 0.068(2) Uani 1 1 d . . . . .
C12 C 0.8425(6) 0.4535(4) 0.9596(3) 0.0585(19) Uani 1 1 d . . . . .
C14 C 0.9371(5) 0.5849(3) 0.8228(4) 0.0543(17) Uani 1 1 d . . . . .
C15 C 0.8463(5) 0.5626(3) 0.7889(4) 0.0537(17) Uani 1 1 d . . . . .
H15 H 0.804974 0.537372 0.810227 0.064 Uiso 1 1 calc R . . . .
C17 C 0.8772(6) 0.6141(3) 0.6909(4) 0.0569(18) Uani 1 1 d . . . . .
H17 H 0.856460 0.623957 0.646735 0.068 Uiso 1 1 calc R . . . .
C31 C 0.9832(6) 0.6905(4) 0.5669(5) 0.069(2) Uani 1 1 d . . . . .
C32 C 0.7140(6) 0.5527(3) 0.6857(4) 0.064(2) Uani 1 1 d . . . . .
H32A H 0.735544 0.533000 0.646896 0.077 Uiso 1 1 calc R . . . .
H32B H 0.680269 0.527731 0.715094 0.077 Uiso 1 1 calc R . . . .
C37 C 0.6616(7) 0.6093(4) 0.5395(4) 0.063(2) Uani 1 1 d . . . . .
O10 O 1.1022(14) 0.5837(6) 0.3899(7) 0.160(5) Uani 1 1 d D . . . .
C25 C 1.1087(6) 0.6283(4) 0.5898(4) 0.065(2) Uani 1 1 d . . . . .
C10 C 0.9255(10) 0.3702(5) 0.9394(6) 0.096(3) Uani 1 1 d . . . . .
H10 H 0.926618 0.333043 0.942579 0.115 Uiso 1 1 calc R . . . .
C24 C 1.1909(6) 0.5923(4) 0.6217(4) 0.061(2) Uani 1 1 d . . . . .
C7 C 0.9249(6) 0.4781(4) 0.9250(4) 0.063(2) Uani 1 1 d . . . . .
C38 C 0.6110(6) 0.6174(4) 0.6033(4) 0.065(2) Uani 1 1 d . . . . .
C19 C 1.0388(6) 0.6769(3) 0.6896(4) 0.0620(19) Uani 1 1 d . . . . .
H19A H 1.007593 0.712283 0.694276 0.074 Uiso 1 1 calc R . . . .
H19B H 1.112697 0.677234 0.711555 0.074 Uiso 1 1 calc R . . . .
C43 C 0.5611(7) 0.6103(5) 0.7764(4) 0.083(3) Uani 1 1 d . . . . .
H43 H 0.605650 0.585209 0.799804 0.099 Uiso 1 1 calc R . . . .
C44 C 0.5677(7) 0.6185(4) 0.7079(5) 0.074(2) Uani 1 1 d . . . . .
N15 N 0.3107(7) 0.7375(4) 0.5694(5) 0.086(2) Uani 1 1 d . . . . .
C39 C 0.5022(8) 0.6546(4) 0.6703(5) 0.078(2) Uani 1 1 d . . . . .
C33 C 0.6365(9) 0.6347(4) 0.4281(5) 0.085(3) Uani 1 1 d . . . . .
H33 H 0.596200 0.652742 0.393581 0.102 Uiso 1 1 calc R . . . .
O9 O 1.4495(9) 0.5458(5) 0.3972(8) 0.196(7) Uani 1 1 d . . . . .
C20 C 1.3293(8) 0.5357(4) 0.5949(5) 0.079(3) Uani 1 1 d . . . . .
H20 H 1.368809 0.519693 0.562212 0.095 Uiso 1 1 calc R . . . .
N12 N 1.3780(8) 0.5648(5) 0.4255(6) 0.105(3) Uani 1 1 d . . . . .
C8 C 1.0100(7) 0.4490(4) 0.9000(4) 0.076(2) Uani 1 1 d . . . . .
H8 H 1.065976 0.465754 0.878862 0.091 Uiso 1 1 calc R . . . .
C4 C 0.7673(8) 0.6378(4) 0.9405(4) 0.077(2) Uani 1 1 d . . . . .
H4 H 0.826190 0.643232 0.914327 0.092 Uiso 1 1 calc R . . . .
C30 C 0.9023(7) 0.7303(4) 0.5677(6) 0.083(3) Uani 1 1 d . . . . .
H30 H 0.881686 0.744694 0.607837 0.100 Uiso 1 1 calc R . . . .
C21 C 1.3572(7) 0.5242(4) 0.6610(5) 0.078(3) Uani 1 1 d . . . . .
H21 H 1.416070 0.501670 0.673286 0.094 Uiso 1 1 calc R . . . .
C22 C 1.2973(8) 0.5462(4) 0.7085(5) 0.080(3) Uani 1 1 d . . . . .
H22 H 1.312777 0.538041 0.753773 0.096 Uiso 1 1 calc R . . . .
C11 C 0.8403(8) 0.3982(4) 0.9668(4) 0.075(2) Uani 1 1 d . . . . .
H11 H 0.785626 0.380943 0.988508 0.090 Uiso 1 1 calc R . . . .
C2 C 0.6095(10) 0.6699(5) 0.9904(6) 0.101(4) Uani 1 1 d . . . . .
H2 H 0.560412 0.697070 0.998981 0.121 Uiso 1 1 calc R . . . .
C1 C 0.5947(8) 0.6186(5) 1.0155(5) 0.083(3) Uani 1 1 d . . . . .
H1 H 0.535792 0.612054 1.041294 0.099 Uiso 1 1 calc R . . . .
O14 O 0.5900(9) 0.7585(4) 0.4738(8) 0.160(5) Uani 1 1 d . . . . .
C27 C 0.9670(8) 0.6857(5) 0.4439(5) 0.085(3) Uani 1 1 d . . . . .
H27 H 0.987518 0.671572 0.403572 0.102 Uiso 1 1 calc R . . . .
N13 N 1.0478(13) 0.5408(9) 0.3847(8) 0.159(8) Uani 1 1 d D . . . .
C23 C 1.2140(7) 0.5807(4) 0.6887(5) 0.078(2) Uani 1 1 d . . . . .
H23 H 1.172656 0.596356 0.720692 0.093 Uiso 1 1 calc R . . . .
N14 N 0.5147(12) 0.7575(5) 0.4322(8) 0.134(5) Uani 1 1 d . . . . .
C36 C 0.7544(7) 0.5808(4) 0.5273(5) 0.074(2) Uani 1 1 d . . . . .
H36 H 0.794493 0.563047 0.562126 0.089 Uiso 1 1 calc R . . . .
C9 C 1.0076(10) 0.3953(5) 0.9078(6) 0.100(4) Uani 1 1 d . . . . .
H9 H 1.063196 0.374739 0.891407 0.120 Uiso 1 1 calc R . . . .
C3 C 0.6971(10) 0.6800(5) 0.9529(6) 0.095(3) Uani 1 1 d . . . . .
H3 H 0.709088 0.714076 0.936245 0.114 Uiso 1 1 calc R . . . .
C35 C 0.7868(9) 0.5788(4) 0.4631(5) 0.086(3) Uani 1 1 d . . . . .
H35 H 0.848241 0.558903 0.453844 0.103 Uiso 1 1 calc R . . . .
C28 C 0.8872(9) 0.7254(5) 0.4471(7) 0.103(4) Uani 1 1 d . . . . .
H28 H 0.853299 0.738240 0.406836 0.124 Uiso 1 1 calc R . . . .
C42 C 0.4879(9) 0.6397(6) 0.8079(5) 0.111(4) Uani 1 1 d . . . . .
H42 H 0.482205 0.635777 0.853913 0.133 Uiso 1 1 calc R . . . .
C40 C 0.4267(10) 0.6839(5) 0.7056(6) 0.103(4) Uani 1 1 d . . . . .
H40 H 0.380862 0.708720 0.682786 0.124 Uiso 1 1 calc R . . . .
C29 C 0.8552(8) 0.7468(5) 0.5068(7) 0.094(3) Uani 1 1 d . . . . .
H29 H 0.800762 0.772899 0.505261 0.113 Uiso 1 1 calc R . . . .
O11 O 1.0564(9) 0.5075(6) 0.4290(7) 0.160(5) Uani 1 1 d . . . . .
C41 C 0.4202(11) 0.6766(6) 0.7705(6) 0.116(4) Uani 1 1 d . . . . .
H41 H 0.369192 0.696334 0.792482 0.139 Uiso 1 1 calc R . . . .
C34 C 0.7283(10) 0.6064(5) 0.4125(6) 0.091(3) Uani 1 1 d . . . . .
H34 H 0.750024 0.606058 0.368846 0.110 Uiso 1 1 calc R . . . .
O12 O 0.9854(14) 0.5350(8) 0.3341(7) 0.255(10) Uani 1 1 d . . . . .
O15 O 0.5022(15) 0.7870(7) 0.3857(10) 0.253(9) Uani 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 O4 1.981(5) . ?
Cu1 O4 2.412(6) 3_667 ?
Cu1 N2 1.956(6) . ?
Cu1 O3 1.959(7) . ?
Cu1 N1 2.020(8) . ?
Cu3 N8 1.961(7) . ?
Cu3 N7 1.989(8) . ?
Cu3 O16 2.016(8) . ?
Cu3 O13 1.952(8) . ?
Cu2 N4 2.028(8) . ?
Cu2 N5 1.954(8) . ?
Cu2 O8 1.991(8) . ?
Cu2 O7 2.440(9) . ?
Cu2 O10 1.987(14) . ?
O4 N11 1.279(8) . ?
N2 C6 1.335(10) . ?
N2 C12 1.384(10) . ?
O3 N10 1.277(10) . ?
O6 N11 1.191(9) . ?
N1 C5 1.356(10) . ?
N1 C1 1.320(12) . ?
N4 C24 1.336(10) . ?
N4 C20 1.320(12) . ?
O18 N15 1.217(11) . ?
N6 C31 1.394(11) . ?
N6 C25 1.381(11) . ?
N6 C19 1.427(10) . ?
N9 C32 1.456(11) . ?
N9 C38 1.348(10) . ?
N9 C44 1.394(11) . ?
N3 C6 1.371(9) . ?
N3 C13 1.439(11) . ?
N3 C7 1.390(11) . ?
N5 C26 1.393(11) . ?
N5 C25 1.310(11) . ?
N8 C38 1.331(11) . ?
N8 C39 1.353(11) . ?
C6 C5 1.456(12) . ?
N11 O5 1.221(9) . ?
C18 C73 1.385(10) . ?
C18 C17 1.383(10) . ?
C18 C19 1.516(10) . ?
C73 C14 1.394(10) . ?
N7 C37 1.384(11) . ?
N7 C33 1.311(12) . ?
O16 N15 1.273(11) . ?
O2 N10 1.203(12) . ?
O1 N10 1.203(12) . ?
O13 N14 1.302(15) . ?
C5 C4 1.371(13) . ?
C16 C15 1.389(10) . ?
C16 C17 1.376(10) . ?
C16 C32 1.522(10) . ?
O8 N12 1.309(12) . ?
O17 N15 1.217(11) . ?
C13 C14 1.508(11) . ?
O7 N12 1.214(12) . ?
C26 C31 1.368(13) . ?
C26 C27 1.430(13) . ?
C12 C7 1.404(11) . ?
C12 C11 1.389(13) . ?
C14 C15 1.370(10) . ?
C31 C30 1.400(13) . ?
C37 C38 1.469(12) . ?
C37 C36 1.375(13) . ?
O10 N13 1.263(16) . ?
C25 C24 1.455(12) . ?
C10 C11 1.400(14) . ?
C10 C9 1.375(16) . ?
C24 C23 1.373(12) . ?
C7 C8 1.391(12) . ?
C43 C44 1.390(12) . ?
C43 C42 1.350(16) . ?
C44 C39 1.384(14) . ?
C39 C40 1.408(14) . ?
C33 C34 1.380(15) . ?
O9 N12 1.175(12) . ?
C20 C21 1.366(13) . ?
C8 C9 1.352(15) . ?
C4 C3 1.393(14) . ?
C30 C29 1.366(15) . ?
C21 C22 1.357(13) . ?
C22 C23 1.367(13) . ?
C2 C1 1.394(16) . ?
C2 C3 1.375(16) . ?
O14 N14 1.188(17) . ?
C27 C28 1.394(17) . ?
N13 O11 1.211(18) . ?
N13 O12 1.222(17) . ?
N14 O15 1.185(16) . ?
C36 C35 1.369(13) . ?
C35 C34 1.375(15) . ?
C28 C29 1.388(17) . ?
C42 C41 1.410(18) . ?
C40 C41 1.315(15) . ?

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 O4 73.1(2) . 3_667 ?
O4 Cu1 N1 93.3(3) . . ?
N2 Cu1 O4 99.1(2) . 3_667 ?
N2 Cu1 O4 170.4(2) . . ?
N2 Cu1 O3 95.1(3) . . ?
N2 Cu1 N1 81.7(3) . . ?
O3 Cu1 O4 92.6(3) . 3_667 ?
O3 Cu1 O4 90.8(3) . . ?
O3 Cu1 N1 172.9(3) . . ?
N1 Cu1 O4 94.1(3) . 3_667 ?
N8 Cu3 N7 81.9(3) . . ?
N8 Cu3 O16 94.3(3) . . ?
N7 Cu3 O16 154.0(3) . . ?
O13 Cu3 N8 170.9(4) . . ?
O13 Cu3 N7 96.7(3) . . ?
O13 Cu3 O16 90.8(3) . . ?
N4 Cu2 O7 93.8(4) . . ?
N5 Cu2 N4 80.6(3) . . ?
N5 Cu2 O8 173.0(3) . . ?
N5 Cu2 O7 120.1(3) . . ?
N5 Cu2 O10 95.5(5) . . ?
O8 Cu2 N4 94.1(3) . . ?
O8 Cu2 O7 55.4(3) . . ?
O10 Cu2 N4 168.9(6) . . ?
O10 Cu2 O8 90.5(5) . . ?
O10 Cu2 O7 97.2(6) . . ?
Cu1 O4 Cu1 106.9(2) . 3_667 ?
N11 O4 Cu1 122.0(5) . . ?
N11 O4 Cu1 125.9(5) . 3_667 ?
C6 N2 Cu1 113.3(5) . . ?
C6 N2 C12 106.8(6) . . ?
C12 N2 Cu1 139.9(6) . . ?
N10 O3 Cu1 109.8(7) . . ?
C5 N1 Cu1 114.6(6) . . ?
C1 N1 Cu1 125.7(7) . . ?
C1 N1 C5 119.5(9) . . ?
C24 N4 Cu2 114.8(6) . . ?
C20 N4 Cu2 125.0(6) . . ?
C20 N4 C24 119.7(8) . . ?
C31 N6 C19 125.6(7) . . ?
C25 N6 C31 105.4(7) . . ?
C25 N6 C19 129.1(7) . . ?
C38 N9 C32 131.9(8) . . ?
C38 N9 C44 106.1(8) . . ?
C44 N9 C32 122.0(7) . . ?
C6 N3 C13 130.7(8) . . ?
C6 N3 C7 105.5(7) . . ?
C7 N3 C13 123.8(7) . . ?
C26 N5 Cu2 139.7(6) . . ?
C25 N5 Cu2 113.6(6) . . ?
C25 N5 C26 106.6(7) . . ?
C38 N8 Cu3 113.0(6) . . ?
C38 N8 C39 107.6(7) . . ?
C39 N8 Cu3 139.0(6) . . ?
N2 C6 N3 112.3(7) . . ?
N2 C6 C5 119.1(7) . . ?
N3 C6 C5 128.6(8) . . ?
O6 N11 O4 118.0(7) . . ?
O6 N11 O5 123.2(8) . . ?
O5 N11 O4 118.8(7) . . ?
C73 C18 C19 119.6(7) . . ?
C17 C18 C73 119.6(7) . . ?
C17 C18 C19 120.9(7) . . ?
C18 C73 C14 120.3(7) . . ?
C37 N7 Cu3 115.8(6) . . ?
C33 N7 Cu3 126.5(7) . . ?
C33 N7 C37 117.7(9) . . ?
N15 O16 Cu3 111.5(6) . . ?
N14 O13 Cu3 105.1(9) . . ?
N1 C5 C6 111.2(8) . . ?
N1 C5 C4 121.3(8) . . ?
C4 C5 C6 127.3(8) . . ?
C15 C16 C32 120.2(7) . . ?
C17 C16 C15 119.9(7) . . ?
C17 C16 C32 119.8(7) . . ?
N12 O8 Cu2 105.6(7) . . ?
N3 C13 C14 113.6(6) . . ?
N12 O7 Cu2 86.6(7) . . ?
O2 N10 O3 119.6(11) . . ?
O1 N10 O3 118.1(10) . . ?
O1 N10 O2 122.3(10) . . ?
N5 C26 C27 129.3(9) . . ?
C31 C26 N5 108.7(7) . . ?
C31 C26 C27 122.0(9) . . ?
N2 C12 C7 107.7(7) . . ?
N2 C12 C11 131.8(8) . . ?
C11 C12 C7 120.5(8) . . ?
C73 C14 C13 117.3(7) . . ?
C15 C14 C73 119.5(7) . . ?
C15 C14 C13 123.2(7) . . ?
C14 C15 C16 120.5(7) . . ?
C16 C17 C18 120.3(7) . . ?
N6 C31 C30 130.4(9) . . ?
C26 C31 N6 107.3(8) . . ?
C26 C31 C30 122.3(9) . . ?
N9 C32 C16 111.2(7) . . ?
N7 C37 C38 109.4(8) . . ?
C36 C37 N7 121.4(8) . . ?
C36 C37 C38 129.2(8) . . ?
N13 O10 Cu2 105.5(12) . . ?
N6 C25 C24 128.4(8) . . ?
N5 C25 N6 112.0(8) . . ?
N5 C25 C24 119.5(8) . . ?
C9 C10 C11 122.6(10) . . ?
N4 C24 C25 110.6(7) . . ?
N4 C24 C23 119.9(8) . . ?
C23 C24 C25 129.5(8) . . ?
N3 C7 C12 107.6(7) . . ?
N3 C7 C8 130.4(8) . . ?
C8 C7 C12 121.9(9) . . ?
N9 C38 C37 129.5(8) . . ?
N8 C38 N9 111.1(8) . . ?
N8 C38 C37 119.3(8) . . ?
N6 C19 C18 112.3(7) . . ?
C42 C43 C44 117.9(10) . . ?
C43 C44 N9 129.7(10) . . ?
C39 C44 N9 106.7(8) . . ?
C39 C44 C43 123.6(9) . . ?
O18 N15 O16 117.2(9) . . ?
O18 N15 O17 122.2(11) . . ?
O17 N15 O16 120.6(9) . . ?
N8 C39 C44 108.3(8) . . ?
N8 C39 C40 135.6(10) . . ?
C44 C39 C40 116.1(9) . . ?
N7 C33 C34 123.6(10) . . ?
N4 C20 C21 122.4(9) . . ?
O7 N12 O8 112.3(9) . . ?
O9 N12 O8 117.2(11) . . ?
O9 N12 O7 130.4(12) . . ?
C9 C8 C7 117.1(9) . . ?
C5 C4 C3 119.7(9) . . ?
C29 C30 C31 116.8(11) . . ?
C22 C21 C20 118.8(9) . . ?
C21 C22 C23 118.9(9) . . ?
C12 C11 C10 115.9(9) . . ?
C3 C2 C1 119.5(10) . . ?
N1 C1 C2 121.8(10) . . ?
C28 C27 C26 113.8(10) . . ?
O11 N13 O10 120.7(17) . . ?
O11 N13 O12 122(2) . . ?
O12 N13 O10 117(2) . . ?
C22 C23 C24 120.3(9) . . ?
O14 N14 O13 119.2(12) . . ?
O15 N14 O13 115.1(18) . . ?
O15 N14 O14 125.2(17) . . ?
C35 C36 C37 119.1(9) . . ?
C8 C9 C10 121.9(9) . . ?
C2 C3 C4 118.2(11) . . ?
C36 C35 C34 119.7(11) . . ?
C29 C28 C27 123.9(10) . . ?
C43 C42 C41 119.5(10) . . ?
C41 C40 C39 120.8(12) . . ?
C30 C29 C28 121.3(10) . . ?
C40 C41 C42 122.2(12) . . ?
C35 C34 C33 118.4(10) . . ?

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 0.045 0.171 0.259 403 119 ' '
2 0.035 0.671 0.241 403 119 ' '
3 -0.048 0.829 0.741 403 119 ' '
4 -0.042 0.329 0.759 403 119 ' '

_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 2.088
_oxdiff_exptl_absorpt_empirical_full_min 0.556
