# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc2jfb0b
_database_code_depnum_ccdc_archive 'CCDC 2336501'
loop_
_audit_author_name
_audit_author_address
'Yumei Wang'
;jinan University
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2024-02-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Cu4.5 N6 O7.5'
_chemical_formula_sum            'C36 H30 Cu4.50 N6 O7.50'
_chemical_formula_weight         952.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   26.5883(19)
_cell_length_b                   41.9586(14)
_cell_length_c                   37.5283(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     41867(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      52.0880
_cell_measurement_theta_min      3.1230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flaky
_exptl_crystal_F_000             7656
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            91177
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.157
_diffrn_reflns_theta_min         3.069
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00 -10.00   0.50    5.00    --    2.20 -36.00 154.00   84
  2  ω     -5.00  21.00   0.50    5.00    --    2.20 -36.00 154.00   52
  3  ω    115.00 140.00   0.50   20.00    --  106.30  36.00 -49.00   50
  4  ω     78.00 105.00   0.50   20.00    --  106.30 -36.00 154.00   54
  5  ω     -5.00  22.00   0.50    5.00    --    2.20  82.00 -30.00   54
  6  ω    -31.00  39.00   0.50    5.00    --    2.20  82.00-150.00  140
  7  ω     11.00  36.00   0.50    5.00    --    2.20  36.00 -49.00   50
  8  ω    -11.00  38.00   0.50    5.00    --    2.20  38.00 120.00   98
  9  ω     69.00 132.00   0.50   20.00    --  106.30 -57.00 -30.00  126
 10  ω     83.00 196.00   0.50   20.00    --  106.30  38.00 -90.00  226
 11  ω     18.00  46.00   0.50   20.00    --  106.30 -57.00 -30.00   56
 12  ω     31.00 104.00   0.50   20.00    --  106.30 -38.00 120.00  146
 13  ω     18.00 100.00   0.50   20.00    --  106.30 -38.00 -30.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0089894000
_diffrn_orient_matrix_UB_12      -0.0348133000
_diffrn_orient_matrix_UB_13      0.0114469000
_diffrn_orient_matrix_UB_21      0.0519451000
_diffrn_orient_matrix_UB_22      0.0092528000
_diffrn_orient_matrix_UB_23      0.0149104000
_diffrn_orient_matrix_UB_31      -0.0239769000
_diffrn_orient_matrix_UB_32      0.0071607000
_diffrn_orient_matrix_UB_33      0.0365021000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9706
_reflns_number_total             22579
_reflns_odcompleteness_completeness 99.80
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         22579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      0.885
_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)+(0.1243P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2177
_refine_ls_wR_factor_ref         0.2478
_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:
 C00H(H00H), C00W(H00W), C00Y(H00Y), C010(H010), C012(H012), C015(H015),
 C01D(H01D), C01G(H01G), C01M(H01M), C01N(H01N), C01P(H01Q), C01U(H01U)
2.b Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C01H(H01A,H01B,H01C), C01J(H01E,H01F,H01H), C01K(H01I,
 H01J,H01K), C01O(H01L,H01O,H01P), C01T(H01R,H01S,H01T)
;
_atom_sites_solution_hydrogens   geom
_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
Cu01 Cu 0.500000 0.69764(3) 0.250000 0.0561(4) Uani 1 4 d S T P . .
Cu02 Cu 0.500000 0.76074(3) 0.250000 0.0579(4) Uani 1 4 d S T P . .
Cu03 Cu 0.82034(5) 0.49280(2) 0.750000 0.0779(4) Uani 1 2 d S T P . .
Cu04 Cu 0.77809(5) 0.99024(2) 0.750000 0.0769(4) Uani 1 2 d S T P . .
Cu05 Cu 0.74405(4) 0.74096(2) 0.59890(2) 0.0851(3) Uani 1 1 d . . . . .
Cu06 Cu 0.71849(4) 0.70123(2) 0.52934(2) 0.0942(3) Uani 1 1 d . . . . .
Cu07 Cu 0.69261(4) 0.77642(2) 0.53239(2) 0.0935(3) Uani 1 1 d . . . . .
O008 O 0.55142(15) 0.75601(7) 0.28728(8) 0.0713(10) Uani 1 1 d . . . . .
O009 O 0.55123(15) 0.70244(8) 0.28741(9) 0.0761(11) Uani 1 1 d . . . . .
O00A O 0.7692(2) 0.95766(9) 0.71359(11) 0.0884(13) Uani 1 1 d . . . . .
O00B O 0.500000 0.64577(18) 0.250000 0.083(2) Uani 1 4 d S T P . .
O00C O 0.6852(2) 0.95955(8) 0.71299(10) 0.0923(14) Uani 1 1 d . . . . .
O00D O 0.500000 0.81088(17) 0.250000 0.095(3) Uani 1 4 d S T P . .
O00E O 0.8113(2) 0.52612(9) 0.71338(11) 0.1020(16) Uani 1 1 d . . . . .
N00F N 0.7523(2) 0.69722(9) 0.59891(10) 0.0835(15) Uani 1 1 d . . . . .
N00G N 0.7304(2) 0.78422(10) 0.60202(11) 0.0858(16) Uani 1 1 d . . . . .
C00H C 0.6111(2) 0.75749(11) 0.34775(13) 0.0619(13) Uani 1 1 d . . . . .
H00H H 0.610522 0.776277 0.333620 0.074 Uiso 1 1 calc R . . . .
O00I O 0.7280(2) 0.52311(10) 0.71250(12) 0.1021(15) Uani 1 1 d . . . . .
N00J N 0.6784(2) 0.75302(10) 0.49183(12) 0.0814(14) Uani 1 1 d . . . . .
C00K C 0.5622(2) 0.72950(12) 0.30038(11) 0.0639(14) Uani 1 1 d . . . . .
N00L N 0.7411(2) 0.67992(9) 0.56912(11) 0.0873(16) Uani 1 1 d . . . . .
N00M N 0.7055(2) 0.79882(9) 0.57292(11) 0.0901(17) Uani 1 1 d . . . . .
O00N O 0.9003(3) 0.49608(16) 0.750000 0.113(2) Uani 1 2 d S T P . .
C00P C 0.7269(3) 0.94877(12) 0.70375(14) 0.0759(19) Uani 1 1 d . . . . .
O00Q O 0.8593(3) 0.98796(14) 0.750000 0.124(3) Uani 1 2 d S T P . .
C00R C 0.59001(19) 0.72994(11) 0.33411(13) 0.0580(12) Uani 1 1 d . . . . .
N00S N 0.6900(2) 0.72089(9) 0.49074(12) 0.0870(16) Uani 1 1 d . . . . .
C00T C 0.7241(3) 0.91982(12) 0.67930(14) 0.0720(16) Uani 1 1 d . . . . .
C00U C 0.6325(2) 0.73232(12) 0.40327(13) 0.0763(17) Uani 1 1 d . . . . .
C00V C 0.7390(3) 0.80588(12) 0.62767(13) 0.087(2) Uani 1 1 d . . . . .
C00W C 0.6326(2) 0.75874(11) 0.38064(13) 0.0756(17) Uani 1 1 d . . . . .
H00W H 0.648031 0.777966 0.388342 0.091 Uiso 1 1 calc R . . . .
C00X C 0.7689(4) 0.53439(13) 0.70269(16) 0.083(2) Uani 1 1 d . . . . .
C00Y C 0.5890(2) 0.70256(13) 0.35650(12) 0.0743(16) Uani 1 1 d . . . . .
H00Y H 0.574408 0.683286 0.348144 0.089 Uiso 1 1 calc R . . . .
C00Z C 0.7648(3) 0.79657(12) 0.66018(14) 0.0805(18) Uani 1 1 d . . . . .
H00A H 0.752831 0.775543 0.667780 0.121 Uiso 1 1 calc GR . . . .
H00B H 0.757813 0.812222 0.678927 0.121 Uiso 1 1 calc GR . . . .
H00C H 0.801078 0.795661 0.655775 0.121 Uiso 1 1 calc GR . . . .
C010 C 0.6089(3) 0.70403(13) 0.38990(14) 0.0833(19) Uani 1 1 d . . . . .
H010 H 0.607067 0.685746 0.404777 0.100 Uiso 1 1 calc R . . . .
C011 C 0.7630(3) 0.67675(12) 0.62539(14) 0.086(2) Uani 1 1 d . . . . .
C012 C 0.7654(3) 0.87588(13) 0.65025(15) 0.095(2) Uani 1 1 d . . . . .
H012 H 0.795549 0.864803 0.644702 0.114 Uiso 1 1 calc R . . . .
C014 C 0.6536(3) 0.73403(11) 0.43951(13) 0.086(2) Uani 1 1 d . . . . .
C015 C 0.7680(3) 0.90348(14) 0.67252(14) 0.090(2) Uani 1 1 d . . . . .
H015 H 0.799141 0.910351 0.682334 0.108 Uiso 1 1 calc R . . . .
C016 C 0.7566(3) 0.64597(11) 0.61301(15) 0.085(2) Uani 1 1 d . . . . .
C017 C 0.6565(3) 0.76088(11) 0.46126(14) 0.0812(18) Uani 1 1 d . . . . .
C018 C 0.6745(3) 0.70906(12) 0.45901(12) 0.0782(18) Uani 1 1 d . . . . .
C019 C 0.7683(3) 0.56231(14) 0.67863(16) 0.093(2) Uani 1 1 d . . . . .
C01A C 0.7215(3) 0.86499(12) 0.63684(14) 0.0811(19) Uani 1 1 d . . . . .
C01B C 0.6985(3) 0.83002(12) 0.58288(16) 0.097(2) Uani 1 1 d . . . . .
C01C C 0.7418(3) 0.64931(12) 0.57740(14) 0.091(2) Uani 1 1 d . . . . .
C01D C 0.6795(3) 0.91103(13) 0.66388(17) 0.091(2) Uani 1 1 d . . . . .
H01D H 0.649724 0.923129 0.667630 0.109 Uiso 1 1 calc R . . . .
C01F C 0.7198(3) 0.83517(13) 0.61641(14) 0.090(2) Uani 1 1 d . . . . .
C01G C 0.6789(3) 0.88314(14) 0.64199(16) 0.107(3) Uani 1 1 d . . . . .
H01G H 0.648453 0.876974 0.630721 0.129 Uiso 1 1 calc R . . . .
C01H C 0.6814(3) 0.67451(11) 0.45146(13) 0.096(2) Uani 1 1 d . . . . .
H01A H 0.706272 0.665614 0.467969 0.143 Uiso 1 1 calc GR . . . .
H01B H 0.693216 0.671752 0.426911 0.143 Uiso 1 1 calc GR . . . .
H01C H 0.649264 0.663411 0.454512 0.143 Uiso 1 1 calc GR . . . .
C01I C 0.7628(3) 0.61634(13) 0.63469(16) 0.099(3) Uani 1 1 d . . . . .
C01J C 0.6354(3) 0.79487(13) 0.45624(15) 0.100(2) Uani 1 1 d . . . . .
H01E H 0.599102 0.793749 0.451848 0.150 Uiso 1 1 calc GR . . . .
H01F H 0.651998 0.805019 0.435873 0.150 Uiso 1 1 calc GR . . . .
H01H H 0.641709 0.807420 0.477802 0.150 Uiso 1 1 calc GR . . . .
C01K C 0.6736(3) 0.85339(15) 0.55760(16) 0.124(3) Uani 1 1 d . . . . .
H01I H 0.699258 0.863121 0.542299 0.186 Uiso 1 1 calc GR . . . .
H01J H 0.656587 0.870043 0.571361 0.186 Uiso 1 1 calc GR . . . .
H01K H 0.649021 0.842119 0.542813 0.186 Uiso 1 1 calc GR . . . .
C01M C 0.8079(3) 0.58221(16) 0.6759(2) 0.116(3) Uani 1 1 d . . . . .
H01M H 0.837902 0.578141 0.688871 0.139 Uiso 1 1 calc R . . . .
C01N C 0.8041(4) 0.60891(18) 0.6539(2) 0.122(3) Uani 1 1 d . . . . .
H01N H 0.832406 0.622682 0.652278 0.146 Uiso 1 1 calc R . . . .
C01O C 0.7771(3) 0.68703(14) 0.66241(14) 0.105(3) Uani 1 1 d . . . . .
H01L H 0.813712 0.686079 0.665149 0.158 Uiso 1 1 calc GR . . . .
H01O H 0.761212 0.672800 0.679797 0.158 Uiso 1 1 calc GR . . . .
H01P H 0.765538 0.708916 0.666434 0.158 Uiso 1 1 calc GR . . . .
C01P C 0.7254(4) 0.56707(15) 0.6596(2) 0.124(3) Uani 1 1 d . . . . .
H01Q H 0.697865 0.552683 0.661145 0.149 Uiso 1 1 calc R . . . .
C01T C 0.7333(4) 0.62379(16) 0.54970(17) 0.127(3) Uani 1 1 d . . . . .
H01R H 0.700425 0.613820 0.553597 0.191 Uiso 1 1 calc GR . . . .
H01S H 0.759746 0.607612 0.551627 0.191 Uiso 1 1 calc GR . . . .
H01T H 0.734220 0.633366 0.525892 0.191 Uiso 1 1 calc GR . . . .
C01U C 0.7232(4) 0.59535(18) 0.63642(19) 0.134(3) Uani 1 1 d . . . . .
H01U H 0.693975 0.599156 0.622476 0.160 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 Cu02 2.6479(18) . ?
Cu01 O009 1.966(4) 3_655 ?
Cu01 O009 1.966(4) . ?
Cu01 O009 1.966(4) 12_655 ?
Cu01 O009 1.966(4) 10_556 ?
Cu01 O00B 2.176(8) . ?
Cu02 O008 1.966(3) 12_655 ?
Cu02 O008 1.966(3) . ?
Cu02 O008 1.966(3) 10_556 ?
Cu02 O008 1.966(3) 3_655 ?
Cu02 O00D 2.104(7) . ?
Cu03 Cu04 2.619(2) 7_646 ?
Cu03 O00C 1.974(4) 16_645 ?
Cu03 O00C 1.974(4) 7_646 ?
Cu03 O00E 1.975(4) 10_557 ?
Cu03 O00E 1.975(4) . ?
Cu03 O00N 2.132(7) . ?
Cu04 O00A 1.947(4) 10_557 ?
Cu04 O00A 1.947(4) . ?
Cu04 O00I 1.977(4) 16_655 ?
Cu04 O00I 1.977(4) 7_656 ?
Cu04 O00Q 2.160(9) . ?
Cu05 N00F 1.848(4) . ?
Cu05 N00G 1.855(4) . ?
Cu06 N00L 1.841(4) . ?
Cu06 N00S 1.831(4) . ?
Cu07 N00J 1.850(4) . ?
Cu07 N00M 1.821(4) . ?
O008 C00K 1.250(6) . ?
O009 C00K 1.269(6) . ?
O00A C00P 1.239(8) . ?
O00C C00P 1.249(8) . ?
O00E C00X 1.246(8) . ?
N00F N00L 1.366(5) . ?
N00F C011 1.344(6) . ?
N00G N00M 1.417(6) . ?
N00G C00V 1.343(6) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.383(6) . ?
C00H C00W 1.361(6) . ?
O00I C00X 1.242(8) . ?
N00J N00S 1.384(6) . ?
N00J C017 1.329(6) . ?
C00K C00R 1.466(6) . ?
N00L C01C 1.322(6) . ?
N00M C01B 1.374(6) . ?
C00P C00T 1.524(7) . ?
C00R C00Y 1.423(7) . ?
N00S C018 1.354(6) . ?
C00T C015 1.378(9) . ?
C00T C01D 1.372(8) . ?
C00U C00W 1.397(7) . ?
C00U C010 1.433(7) . ?
C00U C014 1.473(7) . ?
C00V C00Z 1.453(7) . ?
C00V C01F 1.396(7) . ?
C00W H00W 0.9500 . ?
C00X C019 1.479(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.362(6) . ?
C00Z H00A 0.9800 . ?
C00Z H00B 0.9800 . ?
C00Z H00C 0.9800 . ?
C010 H010 0.9500 . ?
C011 C016 1.383(7) . ?
C011 C01O 1.502(7) . ?
C012 H012 0.9500 . ?
C012 C015 1.430(7) . ?
C012 C01A 1.351(9) . ?
C014 C017 1.393(7) . ?
C014 C018 1.394(7) . ?
C015 H015 0.9500 . ?
C016 C01C 1.400(7) . ?
C016 C01I 1.495(7) . ?
C017 C01J 1.544(8) . ?
C018 C01H 1.488(7) . ?
C019 C01M 1.347(10) . ?
C019 C01P 1.361(10) . ?
C01A C01F 1.468(7) . ?
C01A C01G 1.377(9) . ?
C01B C01F 1.397(7) . ?
C01B C01K 1.516(8) . ?
C01C C01T 1.509(8) . ?
C01D H01D 0.9500 . ?
C01D C01G 1.430(8) . ?
C01G H01G 0.9500 . ?
C01H H01A 0.9800 . ?
C01H H01B 0.9800 . ?
C01H H01C 0.9800 . ?
C01I C01N 1.351(10) . ?
C01I C01U 1.374(10) . ?
C01J H01E 0.9800 . ?
C01J H01F 0.9800 . ?
C01J H01H 0.9800 . ?
C01K H01I 0.9800 . ?
C01K H01J 0.9800 . ?
C01K H01K 0.9800 . ?
C01M H01M 0.9500 . ?
C01M C01N 1.396(9) . ?
C01N H01N 0.9500 . ?
C01O H01L 0.9800 . ?
C01O H01O 0.9800 . ?
C01O H01P 0.9800 . ?
C01P H01Q 0.9500 . ?
C01P C01U 1.472(9) . ?
C01T H01R 0.9800 . ?
C01T H01S 0.9800 . ?
C01T H01T 0.9800 . ?
C01U H01U 0.9500 . ?

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
O009 Cu01 Cu02 84.11(10) . . ?
O009 Cu01 Cu02 84.12(10) 10_556 . ?
O009 Cu01 Cu02 84.12(10) 12_655 . ?
O009 Cu01 Cu02 84.12(10) 3_655 . ?
O009 Cu01 O009 87.7(2) 3_655 10_556 ?
O009 Cu01 O009 91.1(2) 3_655 12_655 ?
O009 Cu01 O009 168.2(2) 12_655 10_556 ?
O009 Cu01 O009 168.2(2) 3_655 . ?
O009 Cu01 O009 87.7(2) 12_655 . ?
O009 Cu01 O009 91.1(2) 10_556 . ?
O009 Cu01 O00B 95.89(10) . . ?
O009 Cu01 O00B 95.88(10) 12_655 . ?
O009 Cu01 O00B 95.88(10) 3_655 . ?
O009 Cu01 O00B 95.88(10) 10_556 . ?
O00B Cu01 Cu02 180.0 . . ?
O008 Cu02 Cu01 84.21(10) 10_556 . ?
O008 Cu02 Cu01 84.20(10) . . ?
O008 Cu02 Cu01 84.21(10) 3_655 . ?
O008 Cu02 Cu01 84.21(10) 12_655 . ?
O008 Cu02 O008 88.1(2) 12_655 . ?
O008 Cu02 O008 168.41(19) 12_655 10_556 ?
O008 Cu02 O008 168.41(19) 3_655 . ?
O008 Cu02 O008 90.7(2) 10_556 . ?
O008 Cu02 O008 90.7(2) 3_655 12_655 ?
O008 Cu02 O008 88.1(2) 3_655 10_556 ?
O008 Cu02 O00D 95.79(10) 3_655 . ?
O008 Cu02 O00D 95.79(10) 10_556 . ?
O008 Cu02 O00D 95.80(10) . . ?
O008 Cu02 O00D 95.79(10) 12_655 . ?
O00D Cu02 Cu01 180.0 . . ?
O00C Cu03 Cu04 84.10(16) 7_646 7_646 ?
O00C Cu03 Cu04 84.10(16) 16_645 7_646 ?
O00C Cu03 O00C 89.4(2) 16_645 7_646 ?
O00C Cu03 O00E 168.8(2) 7_646 . ?
O00C Cu03 O00E 168.8(2) 16_645 10_557 ?
O00C Cu03 O00E 90.09(18) 16_645 . ?
O00C Cu03 O00E 90.10(18) 7_646 10_557 ?
O00C Cu03 O00N 96.9(2) 16_645 . ?
O00C Cu03 O00N 96.9(2) 7_646 . ?
O00E Cu03 Cu04 84.69(18) 10_557 7_646 ?
O00E Cu03 Cu04 84.69(18) . 7_646 ?
O00E Cu03 O00E 88.2(3) . 10_557 ?
O00E Cu03 O00N 94.3(2) 10_557 . ?
O00E Cu03 O00N 94.3(2) . . ?
O00N Cu03 Cu04 178.64(19) . 7_646 ?
O00A Cu04 Cu03 84.65(16) 10_557 7_656 ?
O00A Cu04 Cu03 84.65(16) . 7_656 ?
O00A Cu04 O00A 89.1(2) . 10_557 ?
O00A Cu04 O00I 168.3(2) . 7_656 ?
O00A Cu04 O00I 168.3(2) 10_557 16_655 ?
O00A Cu04 O00I 88.88(18) 10_557 7_656 ?
O00A Cu04 O00I 88.87(18) . 16_655 ?
O00A Cu04 O00Q 95.2(2) . . ?
O00A Cu04 O00Q 95.2(2) 10_557 . ?
O00I Cu04 Cu03 83.67(17) 7_656 7_656 ?
O00I Cu04 Cu03 83.67(17) 16_655 7_656 ?
O00I Cu04 O00I 90.8(3) 7_656 16_655 ?
O00I Cu04 O00Q 96.5(2) 16_655 . ?
O00I Cu04 O00Q 96.5(2) 7_656 . ?
O00Q Cu04 Cu03 179.80(16) . 7_656 ?
N00F Cu05 N00G 174.2(3) . . ?
N00S Cu06 N00L 174.5(3) . . ?
N00M Cu07 N00J 178.6(3) . . ?
C00K O008 Cu02 122.0(3) . . ?
C00K O009 Cu01 121.7(3) . . ?
C00P O00A Cu04 122.1(4) . . ?
C00P O00C Cu03 121.1(4) . 7_656 ?
C00X O00E Cu03 122.1(5) . . ?
N00L N00F Cu05 120.1(3) . . ?
C011 N00F Cu05 131.3(3) . . ?
C011 N00F N00L 108.2(4) . . ?
N00M N00G Cu05 117.8(3) . . ?
C00V N00G Cu05 132.4(4) . . ?
C00V N00G N00M 109.8(4) . . ?
C00R C00H H00H 118.7 . . ?
C00W C00H H00H 118.7 . . ?
C00W C00H C00R 122.5(4) . . ?
C00X O00I Cu04 123.3(5) . 7_646 ?
N00S N00J Cu07 119.7(3) . . ?
C017 N00J Cu07 131.9(4) . . ?
C017 N00J N00S 108.3(4) . . ?
O008 C00K O009 126.3(4) . . ?
O008 C00K C00R 116.4(4) . . ?
O009 C00K C00R 117.3(4) . . ?
N00F N00L Cu06 118.5(3) . . ?
C01C N00L Cu06 131.8(4) . . ?
C01C N00L N00F 108.7(4) . . ?
N00G N00M Cu07 120.6(3) . . ?
C01B N00M Cu07 133.9(4) . . ?
C01B N00M N00G 105.4(4) . . ?
O00A C00P O00C 127.9(5) . . ?
O00A C00P C00T 117.7(6) . . ?
O00C C00P C00T 114.3(7) . . ?
C00H C00R C00K 122.3(4) . . ?
C00H C00R C00Y 117.7(4) . . ?
C00Y C00R C00K 119.3(5) . . ?
N00J N00S Cu06 120.5(3) . . ?
C018 N00S Cu06 131.0(4) . . ?
C018 N00S N00J 108.4(4) . . ?
C015 C00T C00P 117.8(6) . . ?
C01D C00T C00P 120.7(6) . . ?
C01D C00T C015 121.5(5) . . ?
C00W C00U C010 116.5(4) . . ?
C00W C00U C014 121.4(5) . . ?
C010 C00U C014 122.0(5) . . ?
N00G C00V C00Z 120.0(5) . . ?
N00G C00V C01F 108.5(5) . . ?
C01F C00V C00Z 131.5(4) . . ?
C00H C00W C00U 121.3(5) . . ?
C00H C00W H00W 119.3 . . ?
C00U C00W H00W 119.3 . . ?
O00E C00X C019 115.3(7) . . ?
O00I C00X O00E 126.2(6) . . ?
O00I C00X C019 118.2(8) . . ?
C00R C00Y H00Y 120.0 . . ?
C010 C00Y C00R 119.9(5) . . ?
C010 C00Y H00Y 120.0 . . ?
C00V C00Z H00A 109.5 . . ?
C00V C00Z H00B 109.5 . . ?
C00V C00Z H00C 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C00U C010 H010 119.0 . . ?
C00Y C010 C00U 122.0(5) . . ?
C00Y C010 H010 119.0 . . ?
N00F C011 C016 108.8(4) . . ?
N00F C011 C01O 123.6(5) . . ?
C016 C011 C01O 127.6(5) . . ?
C015 C012 H012 118.9 . . ?
C01A C012 H012 118.9 . . ?
C01A C012 C015 122.3(7) . . ?
C017 C014 C00U 127.0(5) . . ?
C017 C014 C018 106.1(4) . . ?
C018 C014 C00U 126.9(4) . . ?
C00T C015 C012 118.0(6) . . ?
C00T C015 H015 121.0 . . ?
C012 C015 H015 121.0 . . ?
C011 C016 C01C 105.2(4) . . ?
C011 C016 C01I 125.5(5) . . ?
C01C C016 C01I 129.3(5) . . ?
N00J C017 C014 109.2(5) . . ?
N00J C017 C01J 119.6(4) . . ?
C014 C017 C01J 130.9(5) . . ?
N00S C018 C014 107.9(4) . . ?
N00S C018 C01H 119.2(5) . . ?
C014 C018 C01H 132.9(4) . . ?
C01M C019 C00X 121.9(7) . . ?
C01M C019 C01P 121.6(6) . . ?
C01P C019 C00X 116.5(7) . . ?
C012 C01A C01F 120.6(6) . . ?
C012 C01A C01G 118.1(5) . . ?
C01G C01A C01F 121.3(6) . . ?
N00M C01B C01F 109.7(5) . . ?
N00M C01B C01K 120.4(5) . . ?
C01F C01B C01K 129.8(5) . . ?
N00L C01C C016 109.0(4) . . ?
N00L C01C C01T 121.7(5) . . ?
C016 C01C C01T 128.9(5) . . ?
C00T C01D H01D 121.0 . . ?
C00T C01D C01G 118.1(7) . . ?
C01G C01D H01D 121.0 . . ?
C00V C01F C01A 125.5(5) . . ?
C00V C01F C01B 106.5(4) . . ?
C01B C01F C01A 127.9(5) . . ?
C01A C01G C01D 121.7(7) . . ?
C01A C01G H01G 119.2 . . ?
C01D C01G H01G 119.2 . . ?
C018 C01H H01A 109.5 . . ?
C018 C01H H01B 109.5 . . ?
C018 C01H H01C 109.5 . . ?
H01A C01H H01B 109.5 . . ?
H01A C01H H01C 109.5 . . ?
H01B C01H H01C 109.5 . . ?
C01N C01I C016 124.9(6) . . ?
C01N C01I C01U 116.8(6) . . ?
C01U C01I C016 118.3(7) . . ?
C017 C01J H01E 109.5 . . ?
C017 C01J H01F 109.5 . . ?
C017 C01J H01H 109.5 . . ?
H01E C01J H01F 109.5 . . ?
H01E C01J H01H 109.5 . . ?
H01F C01J H01H 109.5 . . ?
C01B C01K H01I 109.5 . . ?
C01B C01K H01J 109.5 . . ?
C01B C01K H01K 109.5 . . ?
H01I C01K H01J 109.5 . . ?
H01I C01K H01K 109.5 . . ?
H01J C01K H01K 109.5 . . ?
C019 C01M H01M 120.5 . . ?
C019 C01M C01N 119.1(8) . . ?
C01N C01M H01M 120.5 . . ?
C01I C01N C01M 124.0(8) . . ?
C01I C01N H01N 118.0 . . ?
C01M C01N H01N 118.0 . . ?
C011 C01O H01L 109.5 . . ?
C011 C01O H01O 109.5 . . ?
C011 C01O H01P 109.5 . . ?
H01L C01O H01O 109.5 . . ?
H01L C01O H01P 109.5 . . ?
H01O C01O H01P 109.5 . . ?
C019 C01P H01Q 121.3 . . ?
C019 C01P C01U 117.5(8) . . ?
C01U C01P H01Q 121.3 . . ?
C01C C01T H01R 109.5 . . ?
C01C C01T H01S 109.5 . . ?
C01C C01T H01T 109.5 . . ?
H01R C01T H01S 109.5 . . ?
H01R C01T H01T 109.5 . . ?
H01S C01T H01T 109.5 . . ?
C01I C01U C01P 121.0(7) . . ?
C01I C01U H01U 119.5 . . ?
C01P C01U H01U 119.5 . . ?

_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 -0.229 -0.327 -0.078 30706.8 8916.6 ?


_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 2.322
_oxdiff_exptl_absorpt_empirical_full_min 0.691
