# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_complex-1
_database_code_depnum_ccdc_archive 'CCDC 2069515'
loop_
_audit_author_name
_audit_author_address
'Yutong Wang'
;China University of Petroleum(East China)
China
;
_audit_update_record             
;
2022-01-13 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_audit_creation_date             2021-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C90 H74 Cu4 N6 O20), 0.5(C4 H10 N O)'
_chemical_formula_sum            'C24.50 H23.50 Cu N2 O5.50'
_chemical_formula_weight         497.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Cu'
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                   16.5521(5)
_cell_length_b                   17.8898(5)
_cell_length_c                   20.2377(6)
_cell_angle_alpha                110.392(3)
_cell_angle_beta                 101.931(3)
_cell_angle_gamma                91.093(2)
_cell_volume                     5468.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13971
_cell_measurement_temperature    150.03(10)
_cell_measurement_theta_max      70.4720
_cell_measurement_theta_min      3.7550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37459
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.754
_diffrn_reflns_theta_min         1.666
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  69.00   1.00    5.00    --    0.00  57.00-180.00   91
  2  ω    -69.00  22.00   1.00    5.00    --    0.00 -57.00  30.00   91
  3  ω    -36.00  36.00   1.00    5.00    --    0.00  85.00 139.00   72
  4  ω    -15.00  36.00   1.00    5.00    --    0.00 -85.00  20.00   51
  5  ω     32.00 123.00   1.00   10.00    --   53.63  57.00 -90.00   91
  6  ω     29.00 111.00   1.00   10.00    --   53.63-125.00   0.00   82
  7  ω     59.00 123.00   1.00   10.00    --   53.63  57.00-150.00   64
  8  ω     38.00 123.00   1.00   10.00    --   53.63  57.00 150.00   85
  9  ω    -15.00  54.00   1.00   10.00    --   53.63 -57.00  60.00   69
 10  ω     25.00  88.00   1.00   10.00    --   53.63 -99.00-180.00   63
 11  ω    -15.00  49.00   1.00   10.00    --   53.63 -57.00   0.00   64
 12  ω    -18.00  27.00   1.00   10.00    --   53.63 -38.00 -60.00   45
 13  ω     84.00 130.00   1.00   17.50    --  107.26  63.00 120.00   46
 14  ω     74.00 101.00   1.00   17.50    --  107.26  25.00  90.00   27
 15  ω     37.00 112.00   1.00   17.50    --  107.26-111.00   0.00   75
 16  ω     53.00 120.00   1.00   17.50    --  107.26 -77.00-180.00   67
 17  ω     37.00 130.00   1.00   17.50    --  107.26 -38.00 -30.00   93
 18  ω    129.00 159.00   1.00   17.50    --  107.26  85.00 139.00   30
 19  ω     35.00 135.00   1.00   17.50    --  107.26 -38.00-180.00  100
 20  ω    150.00 178.00   1.00   17.50    --  107.26 111.00  60.00   28
 21  ω     82.00 109.00   1.00   17.50    --  107.26-111.00 -90.00   27
 22  ω     76.00 110.00   1.00   17.50    --  107.26-111.00 120.00   34
 23  ω     61.00 105.00   1.00   17.50    --  107.26-111.00-180.00   44
 24  ω     43.00 129.00   1.00   17.50    --  107.26 -50.00  90.00   86
 25  ω    135.00 169.00   1.00   17.50    --  107.26  63.00 120.00   34
 26  ω    136.00 173.00   1.00   17.50    --  107.26  25.00  90.00   37
 27  ω     36.00 131.00   1.00   17.50    --  107.26 -77.00   0.00   95
 28  ω     35.00 178.00   1.00   17.50    --  107.26  12.00-120.00  143
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0771606000
_diffrn_orient_matrix_UB_12      0.0569816000
_diffrn_orient_matrix_UB_13      0.0123651000
_diffrn_orient_matrix_UB_21      0.0350460000
_diffrn_orient_matrix_UB_22      -0.0095016000
_diffrn_orient_matrix_UB_23      0.0730165000
_diffrn_orient_matrix_UB_31      0.0442459000
_diffrn_orient_matrix_UB_32      -0.0720234000
_diffrn_orient_matrix_UB_33      -0.0383653000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_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                13408
_reflns_number_total             20071
_reflns_odcompleteness_completeness 99.73
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.624
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         20071
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0978
_refine_ls_restrained_S_all      1.023
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2693
_refine_ls_wR_factor_ref         0.2983
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O10(H10A,H10B), N1(H1A,H1B), N2(H2A,H2B)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C31(H31), C29(H29), C7(H7), C6(H6), C0AA(H0AA), C37(H37), C36(H36),
 C24(H24), C39(H39), C19(H19), C26(H26), C3(H3), C27(H27), C4(H4), C23(H23),
 C16(H16), C40(H40), C18(H18), C15(H15)
2.d Tetrahedral OH refined with riding coordinates:
 O47(H47)
2.e Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C43(H43A,H43B,H43C), C48(H48A,H48B,
 H48C), C11(H11A,H11B,H11C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Cu2 Cu 0.96783(3) -0.48850(3) 0.05678(3) 0.03529(16) Uani 1 1 d . . . . .
Cu1 Cu 0.99090(3) 0.46482(3) 0.54630(3) 0.03658(16) Uani 1 1 d . . . . .
O2 O 1.04088(18) 0.37468(17) 0.48790(17) 0.0353(7) Uani 1 1 d . . . . .
O5 O 1.03083(19) -0.38311(16) 0.09251(17) 0.0378(7) Uani 1 1 d . . . . .
O6 O 0.87936(19) -0.4504(2) -0.00233(18) 0.0454(8) Uani 1 1 d . . . . .
O1 O 0.88321(16) 0.42340(18) 0.47691(16) 0.0359(7) Uani 1 1 d . . . . .
O8 O 0.91854(19) -0.59896(17) 0.00485(16) 0.0369(7) Uani 1 1 d . . . . .
O3 O 1.0536(2) 0.43373(17) 0.40976(17) 0.0406(7) Uani 1 1 d . . . . .
O7 O 1.06633(17) -0.53043(18) 0.09878(17) 0.0359(7) Uani 1 1 d . . . . .
O4 O 1.10198(18) 0.51663(19) 0.60061(17) 0.0412(7) Uani 1 1 d . . . . .
O9 O 0.96433(18) 0.41012(17) 0.61906(17) 0.0381(7) Uani 1 1 d . . . . .
O10 O 0.9008(2) -0.4628(2) 0.13987(18) 0.0480(8) Uani 1 1 d . . . . .
H10A H 0.8889 -0.4959 0.1650 0.072 Uiso 1 1 d GR . . . .
H10B H 0.8757 -0.4157 0.1605 0.072 Uiso 1 1 d GR . . . .
C8 C 0.5297(2) 0.2952(2) 0.2508(2) 0.0320(9) Uani 1 1 d . . . . .
N1 N 0.4883(3) 0.4165(2) 0.2282(2) 0.0495(11) Uani 1 1 d . . . . .
H1A H 0.4424 0.4391 0.2206 0.059 Uiso 1 1 d GR . . . .
H1B H 0.5160 0.4438 0.2723 0.059 Uiso 1 1 d GR . . . .
C41 C 1.0726(2) -0.3599(2) 0.0551(2) 0.0318(9) Uani 1 1 d . . . . .
C5 C 0.6139(2) 0.3354(2) 0.2946(2) 0.0315(9) Uani 1 1 d . . . . .
C13 C 0.5092(2) 0.2171(2) 0.2432(2) 0.0325(9) Uani 1 1 d . . . . .
H13 H 0.5486 0.1908 0.2644 0.039 Uiso 1 1 calc R . . . .
C12 C 0.4317(2) 0.1760(2) 0.2048(3) 0.0350(9) Uani 1 1 d . . . . .
C31 C 1.2895(3) -0.0083(2) 0.1735(3) 0.0357(10) Uani 1 1 d . . . . .
H31 H 1.3167 -0.0475 0.1449 0.043 Uiso 1 1 calc R . . . .
C22 C 1.1006(3) 0.3063(2) 0.3883(2) 0.0356(10) Uani 1 1 d . . . . .
N2 N 1.0911(3) 0.0128(2) 0.2295(3) 0.0527(11) Uani 1 1 d . . . . .
H2A H 1.0915 0.0001 0.2671 0.063 Uiso 1 1 d GR . . . .
H2B H 1.0633 0.0538 0.2326 0.063 Uiso 1 1 d GR . . . .
C30 C 1.3279(3) 0.0707(2) 0.2060(3) 0.0372(10) Uani 1 1 d . . . . .
C32 C 1.2127(3) -0.0299(2) 0.1824(3) 0.0378(10) Uani 1 1 d . . . . .
C14 C 0.3245(2) 0.3382(2) 0.1525(2) 0.0338(9) Uani 1 1 d . . . . .
C10 C 0.3912(2) 0.2967(2) 0.1819(2) 0.0319(9) Uani 1 1 d . . . . .
C38 C 1.1104(3) -0.2742(2) 0.0894(2) 0.0321(9) Uani 1 1 d . . . . .
C29 C 1.2869(3) 0.1266(2) 0.2481(3) 0.0394(10) Uani 1 1 d . . . . .
H29 H 1.3119 0.1789 0.2713 0.047 Uiso 1 1 calc R . . . .
C9 C 0.4720(2) 0.3370(2) 0.2201(2) 0.0313(9) Uani 1 1 d . . . . .
C20 C 0.1206(2) 0.4461(2) 0.0631(2) 0.0328(9) Uani 1 1 d . . . . .
C7 C 0.7216(2) 0.3651(2) 0.4038(2) 0.0329(9) Uani 1 1 d . . . . .
H7 H 0.7399 0.3623 0.4495 0.039 Uiso 1 1 calc R . . . .
C6 C 0.6419(2) 0.3321(2) 0.3634(2) 0.0353(9) Uani 1 1 d . . . . .
H6 H 0.6072 0.3078 0.3824 0.042 Uiso 1 1 calc R . . . .
C21 C 1.0618(3) 0.3775(2) 0.4335(3) 0.0388(10) Uani 1 1 d . . . . .
C2 C 0.7735(2) 0.4021(2) 0.3764(2) 0.0322(9) Uani 1 1 d . . . . .
C28 C 1.2096(3) 0.1084(2) 0.2576(2) 0.0378(10) Uani 1 1 d . . . . .
C25 C 1.1701(3) 0.1767(2) 0.3037(3) 0.0385(10) Uani 1 1 d . . . . .
C0AA C 0.3743(2) 0.2182(2) 0.1739(3) 0.0373(10) Uani 1 1 d . . . . .
H0AA H 0.3225 0.1919 0.1470 0.045 Uiso 1 1 calc R . . . .
C1 C 0.8582(2) 0.4391(2) 0.4210(2) 0.0274(8) Uani 1 1 d . . . . .
C17 C 0.1925(3) 0.4114(2) 0.0954(2) 0.0357(9) Uani 1 1 d . . . . .
C37 C 1.1108(3) -0.2291(2) 0.1608(3) 0.0394(10) Uani 1 1 d . . . . .
H37 H 1.0881 -0.2523 0.1883 0.047 Uiso 1 1 calc R . . . .
C36 C 1.1440(3) -0.1510(2) 0.1912(2) 0.0397(10) Uani 1 1 d . . . . .
H36 H 1.1449 -0.1222 0.2395 0.048 Uiso 1 1 calc R . . . .
C35 C 1.1769(3) -0.1135(2) 0.1508(2) 0.0352(9) Uani 1 1 d . . . . .
C24 C 1.1633(3) 0.2462(3) 0.2885(3) 0.0473(12) Uani 1 1 d . . . . .
H24 H 1.1819 0.2498 0.2493 0.057 Uiso 1 1 calc R . . . .
C34 C 1.4119(3) 0.0907(3) 0.1950(3) 0.0460(12) Uani 1 1 d . . . . .
H34A H 1.4540 0.0768 0.2286 0.055 Uiso 1 1 calc R . . . .
H34B H 1.4153 0.0574 0.1465 0.055 Uiso 1 1 calc R . . . .
C39 C 1.1471(3) -0.2400(2) 0.0501(2) 0.0394(10) Uani 1 1 d . . . . .
H39 H 1.1506 -0.2712 0.0034 0.047 Uiso 1 1 calc R . . . .
C19 C 0.2632(3) 0.3679(4) 0.1900(3) 0.0545(13) Uani 1 1 d . . . . .
H19 H 0.2664 0.3644 0.2352 0.065 Uiso 1 1 calc R . . . .
C33 C 1.1690(3) 0.0314(2) 0.2251(3) 0.0369(10) Uani 1 1 d . . . . .
C26 C 1.1399(3) 0.1725(2) 0.3626(3) 0.0433(11) Uani 1 1 d . . . . .
H26 H 1.1433 0.1263 0.3738 0.052 Uiso 1 1 calc R . . . .
C3 C 0.7469(3) 0.4058(3) 0.3076(3) 0.0407(10) Uani 1 1 d . . . . .
H3 H 0.7813 0.4304 0.2887 0.049 Uiso 1 1 calc R . . . .
C27 C 1.1055(3) 0.2367(3) 0.4036(3) 0.0458(11) Uani 1 1 d . . . . .
H27 H 1.0853 0.2334 0.4422 0.055 Uiso 1 1 calc R . . . .
C4 C 0.6667(3) 0.3713(3) 0.2677(2) 0.0392(10) Uani 1 1 d . . . . .
H4 H 0.6487 0.3728 0.2215 0.047 Uiso 1 1 calc R . . . .
C23 C 1.1294(3) 0.3101(3) 0.3308(3) 0.0461(11) Uani 1 1 d . . . . .
H23 H 1.1260 0.3566 0.3200 0.055 Uiso 1 1 calc R . . . .
C16 C 0.2544(4) 0.3838(6) 0.0573(4) 0.088(3) Uani 1 1 d . . . . .
H16 H 0.2512 0.3874 0.0121 0.105 Uiso 1 1 calc R . . . .
C40 C 1.1788(3) -0.1604(3) 0.0783(3) 0.0453(11) Uani 1 1 d . . . . .
H40 H 1.2011 -0.1378 0.0502 0.054 Uiso 1 1 calc R . . . .
C18 C 0.1976(3) 0.4027(3) 0.1610(3) 0.0500(13) Uani 1 1 d . . . . .
H18 H 0.1565 0.4204 0.1863 0.060 Uiso 1 1 calc R . . . .
C15 C 0.3202(4) 0.3511(5) 0.0877(4) 0.085(3) Uani 1 1 d . . . . .
H15 H 0.3633 0.3372 0.0642 0.101 Uiso 1 1 calc R . . . .
N3 N 0.9018(3) 0.3668(3) 0.6881(3) 0.0584(12) Uani 1 1 d . . . . .
C42 C 0.9033(3) 0.4104(3) 0.6472(3) 0.0453(11) Uani 1 1 d . . . . .
C44 C 0.8364(4) 0.3657(4) 0.7274(4) 0.0692(17) Uani 1 1 d . . . . .
H44A H 0.8615 0.3731 0.7767 0.104 Uiso 1 1 calc GR . . . .
H44B H 0.8030 0.3152 0.7048 0.104 Uiso 1 1 calc GR . . . .
H44C H 0.8022 0.4082 0.7262 0.104 Uiso 1 1 calc GR . . . .
C45 C 0.9691(4) 0.3199(5) 0.7013(5) 0.086(2) Uani 1 1 d . . . . .
H45A H 1.0034 0.3155 0.6675 0.128 Uiso 1 1 calc GR . . . .
H45B H 0.9469 0.2674 0.6954 0.128 Uiso 1 1 calc GR . . . .
H45C H 1.0016 0.3457 0.7497 0.128 Uiso 1 1 calc GR . . . .
C43 C 0.8304(4) 0.4567(4) 0.6346(4) 0.0714(17) Uani 1 1 d . . . . .
H43A H 0.8381 0.4826 0.6017 0.107 Uiso 1 1 calc GR . . . .
H43B H 0.8261 0.4964 0.6798 0.107 Uiso 1 1 calc GR . . . .
H43C H 0.7805 0.4207 0.6143 0.107 Uiso 1 1 calc GR . . . .
O47 O 0.6156(3) 0.5626(3) 0.3028(3) 0.0890(15) Uani 1 1 d . . . . .
H47 H 0.6169 0.5249 0.3170 0.133 Uiso 1 1 calc R . . . .
N4 N 0.7514(3) 0.6060(3) 0.3319(3) 0.0628(13) Uani 1 1 d . . . . .
C46 C 0.6811(4) 0.5696(4) 0.2818(4) 0.0692(17) Uani 1 1 d . . . . .
C48 C 0.8279(4) 0.6115(5) 0.3109(5) 0.079(2) Uani 1 1 d . . . . .
H48A H 0.8440 0.5587 0.2898 0.119 Uiso 1 1 calc GR . . . .
H48B H 0.8701 0.6421 0.3526 0.119 Uiso 1 1 calc GR . . . .
H48C H 0.8209 0.6374 0.2760 0.119 Uiso 1 1 calc GR . . . .
C11 C 0.6825(4) 0.5394(5) 0.2070(4) 0.0777(19) Uani 1 1 d . . . . .
H11A H 0.6474 0.4899 0.1831 0.117 Uiso 1 1 calc GR . . . .
H11B H 0.7382 0.5303 0.2020 0.117 Uiso 1 1 calc GR . . . .
H11C H 0.6627 0.5776 0.1855 0.117 Uiso 1 1 calc GR . . . .
C49 C 0.7566(4) 0.6306(4) 0.4088(4) 0.0748(18) Uani 1 1 d . . . . .
H49A H 0.7540 0.6874 0.4287 0.112 Uiso 1 1 calc GR . . . .
H49B H 0.8080 0.6172 0.4319 0.112 Uiso 1 1 calc GR . . . .
H49C H 0.7111 0.6034 0.4170 0.112 Uiso 1 1 calc GR . . . .


_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
Cu2 Cu2 2.6374(11) 2_745 ?
Cu2 O5 1.957(3) . ?
Cu2 O6 1.980(3) . ?
Cu2 O8 1.952(3) . ?
Cu2 O7 1.965(3) . ?
Cu2 O10 2.126(3) . ?
Cu1 Cu1 2.6552(11) 2_766 ?
Cu1 O2 1.952(3) . ?
Cu1 O1 1.972(3) . ?
Cu1 O3 1.956(3) 2_766 ?
Cu1 O4 1.959(3) . ?
Cu1 O9 2.139(3) . ?
O2 C21 1.236(6) . ?
O5 C41 1.284(5) . ?
O6 C20 1.259(5) 2_655 ?
O1 C1 1.251(5) . ?
O8 C41 1.220(5) 2_745 ?
O3 Cu1 1.956(3) 2_766 ?
O3 C21 1.257(5) . ?
O7 C20 1.256(5) 1_645 ?
O4 C1 1.262(5) 2_766 ?
O9 C42 1.258(6) . ?
C8 C5 1.500(5) . ?
C8 C13 1.379(6) . ?
C8 C9 1.401(6) . ?
N1 C9 1.388(5) . ?
C41 O8 1.220(5) 2_745 ?
C41 C38 1.506(5) . ?
C5 C6 1.396(6) . ?
C5 C4 1.375(6) . ?
C13 C12 1.395(5) . ?
C12 C0AA 1.406(6) . ?
C12 C34 1.489(5) 1_455 ?
C31 C30 1.406(5) . ?
C31 C32 1.387(6) . ?
C22 C21 1.527(6) . ?
C22 C27 1.384(6) . ?
C22 C23 1.368(7) . ?
N2 C33 1.354(6) . ?
C30 C29 1.363(6) . ?
C30 C34 1.508(6) . ?
C32 C35 1.463(5) . ?
C32 C33 1.450(6) . ?
C14 C10 1.481(5) . ?
C14 C19 1.394(7) . ?
C14 C15 1.397(7) . ?
C10 C9 1.432(5) . ?
C10 C0AA 1.373(6) . ?
C38 C37 1.386(6) . ?
C38 C39 1.380(6) . ?
C29 C28 1.382(6) . ?
C20 O6 1.259(5) 2_655 ?
C20 O7 1.256(5) 1_465 ?
C20 C17 1.489(6) . ?
C7 C6 1.395(6) . ?
C7 C2 1.384(6) . ?
C2 C1 1.497(5) . ?
C2 C3 1.395(6) . ?
C28 C25 1.510(6) . ?
C28 C33 1.390(6) . ?
C25 C24 1.381(6) . ?
C25 C26 1.408(7) . ?
C1 O4 1.262(5) 2_766 ?
C17 C16 1.405(7) . ?
C17 C18 1.375(7) . ?
C37 C36 1.366(6) . ?
C36 C35 1.403(7) . ?
C35 C40 1.420(6) . ?
C24 C23 1.377(6) . ?
C34 C12 1.489(5) 1_655 ?
C39 C40 1.382(6) . ?
C19 C18 1.389(7) . ?
C26 C27 1.373(6) . ?
C3 C4 1.404(6) . ?
C16 C15 1.379(7) . ?
N3 C42 1.323(7) . ?
N3 C44 1.471(7) . ?
N3 C45 1.444(8) . ?
C42 C43 1.505(8) . ?
O47 C46 1.263(7) . ?
N4 C46 1.353(8) . ?
N4 C48 1.429(8) . ?
N4 C49 1.446(9) . ?
C46 C11 1.424(10) . ?

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
O5 Cu2 Cu2 83.40(9) . 2_745 ?
O5 Cu2 O6 89.68(15) . . ?
O5 Cu2 O7 89.10(13) . . ?
O5 Cu2 O10 96.37(13) . . ?
O6 Cu2 Cu2 80.90(10) . 2_745 ?
O6 Cu2 O10 90.26(13) . . ?
O8 Cu2 Cu2 84.38(9) . 2_745 ?
O8 Cu2 O5 167.61(13) . . ?
O8 Cu2 O6 90.47(15) . . ?
O8 Cu2 O7 88.26(13) . . ?
O8 Cu2 O10 96.03(13) . . ?
O7 Cu2 Cu2 87.48(9) . 2_745 ?
O7 Cu2 O6 168.37(13) . . ?
O7 Cu2 O10 101.36(13) . . ?
O10 Cu2 Cu2 171.16(10) . 2_745 ?
O2 Cu1 Cu1 86.87(10) . 2_766 ?
O2 Cu1 O1 89.30(13) . . ?
O2 Cu1 O3 167.32(14) . 2_766 ?
O2 Cu1 O4 89.55(14) . . ?
O2 Cu1 O9 96.31(13) . . ?
O1 Cu1 Cu1 81.89(9) . 2_766 ?
O1 Cu1 O9 93.83(12) . . ?
O3 Cu1 Cu1 80.49(10) 2_766 2_766 ?
O3 Cu1 O1 89.97(14) 2_766 . ?
O3 Cu1 O4 88.48(15) 2_766 . ?
O3 Cu1 O9 96.37(13) 2_766 . ?
O4 Cu1 Cu1 85.83(9) . 2_766 ?
O4 Cu1 O1 167.71(13) . . ?
O4 Cu1 O9 98.45(12) . . ?
O9 Cu1 Cu1 174.66(9) . 2_766 ?
C21 O2 Cu1 119.6(3) . . ?
C41 O5 Cu2 123.2(3) . . ?
C20 O6 Cu2 126.4(3) 2_655 . ?
C1 O1 Cu1 125.5(3) . . ?
C41 O8 Cu2 123.8(3) 2_745 . ?
C21 O3 Cu1 126.5(3) . 2_766 ?
C20 O7 Cu2 119.5(3) 1_645 . ?
C1 O4 Cu1 121.2(3) 2_766 . ?
C42 O9 Cu1 132.3(3) . . ?
C13 C8 C5 118.8(4) . . ?
C13 C8 C9 120.5(3) . . ?
C9 C8 C5 120.7(4) . . ?
O5 C41 C38 115.1(4) . . ?
O8 C41 O5 125.1(4) 2_745 . ?
O8 C41 C38 119.8(4) 2_745 . ?
C6 C5 C8 119.0(4) . . ?
C4 C5 C8 122.3(4) . . ?
C4 C5 C6 118.5(4) . . ?
C8 C13 C12 122.4(4) . . ?
C13 C12 C0AA 116.7(4) . . ?
C13 C12 C34 121.5(4) . 1_455 ?
C0AA C12 C34 121.7(4) . 1_455 ?
C32 C31 C30 122.4(4) . . ?
C27 C22 C21 120.9(4) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 C27 119.0(4) . . ?
C31 C30 C34 120.2(4) . . ?
C29 C30 C31 117.4(4) . . ?
C29 C30 C34 122.4(4) . . ?
C31 C32 C35 120.7(4) . . ?
C31 C32 C33 119.0(4) . . ?
C33 C32 C35 120.3(4) . . ?
C19 C14 C10 120.6(4) . . ?
C19 C14 C15 116.7(4) . . ?
C15 C14 C10 122.6(4) . . ?
C9 C10 C14 121.8(4) . . ?
C0AA C10 C14 118.9(3) . . ?
C0AA C10 C9 119.3(4) . . ?
C37 C38 C41 121.2(4) . . ?
C39 C38 C41 119.8(4) . . ?
C39 C38 C37 119.0(4) . . ?
C30 C29 C28 122.4(4) . . ?
C8 C9 C10 118.1(4) . . ?
N1 C9 C8 122.9(4) . . ?
N1 C9 C10 118.8(4) . . ?
O6 C20 C17 116.5(4) 2_655 . ?
O7 C20 O6 125.7(4) 1_465 2_655 ?
O7 C20 C17 117.9(4) 1_465 . ?
C2 C7 C6 120.3(4) . . ?
C7 C6 C5 120.4(4) . . ?
O2 C21 O3 126.5(4) . . ?
O2 C21 C22 118.9(4) . . ?
O3 C21 C22 114.5(4) . . ?
C7 C2 C1 119.9(4) . . ?
C7 C2 C3 120.2(4) . . ?
C3 C2 C1 119.9(4) . . ?
C29 C28 C25 116.8(4) . . ?
C29 C28 C33 121.8(4) . . ?
C33 C28 C25 121.3(4) . . ?
C24 C25 C28 119.6(4) . . ?
C24 C25 C26 118.3(4) . . ?
C26 C25 C28 122.2(4) . . ?
C10 C0AA C12 122.8(4) . . ?
O1 C1 O4 125.6(3) . 2_766 ?
O1 C1 C2 116.7(3) . . ?
O4 C1 C2 117.8(4) 2_766 . ?
C16 C17 C20 119.9(4) . . ?
C18 C17 C20 121.0(4) . . ?
C18 C17 C16 119.1(4) . . ?
C36 C37 C38 120.8(4) . . ?
C37 C36 C35 121.1(4) . . ?
C36 C35 C32 121.8(4) . . ?
C36 C35 C40 118.1(4) . . ?
C40 C35 C32 120.0(4) . . ?
C23 C24 C25 120.8(5) . . ?
C12 C34 C30 115.6(4) 1_655 . ?
C38 C39 C40 121.6(4) . . ?
C18 C19 C14 121.2(5) . . ?
N2 C33 C32 119.8(4) . . ?
N2 C33 C28 123.2(4) . . ?
C28 C33 C32 116.9(4) . . ?
C27 C26 C25 120.0(4) . . ?
C2 C3 C4 118.3(4) . . ?
C26 C27 C22 121.0(5) . . ?
C5 C4 C3 122.2(4) . . ?
C22 C23 C24 121.0(4) . . ?
C15 C16 C17 119.1(5) . . ?
C39 C40 C35 119.2(4) . . ?
C17 C18 C19 120.9(4) . . ?
C16 C15 C14 122.6(5) . . ?
C42 N3 C44 124.2(5) . . ?
C42 N3 C45 121.1(5) . . ?
C45 N3 C44 114.5(5) . . ?
O9 C42 N3 119.0(5) . . ?
O9 C42 C43 122.5(5) . . ?
N3 C42 C43 118.4(5) . . ?
C46 N4 C48 120.6(6) . . ?
C46 N4 C49 122.6(6) . . ?
C48 N4 C49 116.1(6) . . ?
O47 C46 N4 118.8(7) . . ?
O47 C46 C11 121.5(6) . . ?
N4 C46 C11 119.8(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.277 -0.755 -0.786 3740.1 868.3 ?

_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 2.714
_oxdiff_exptl_absorpt_empirical_full_min 0.274
