# Electronic Supplementary Material (ESI) 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_xzm-en-ctc
_database_code_depnum_ccdc_archive 'CCDC 2309156'
loop_
_audit_author_name
_audit_author_address
'ze-miao xiao'
;Jinan University
China
;
_audit_update_record             
;
2023-11-20 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_audit_creation_date             2023-09-23
_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         'C81 H54 Cu3 N9 O6'
_chemical_formula_sum            'C81 H54 Cu3 N9 O6'
_chemical_formula_weight         1439.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu C N H'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.8386(4)
_cell_length_b                   20.0643(7)
_cell_length_c                   19.2359(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.359(3)
_cell_angle_gamma                90
_cell_volume                     6429.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7583
_cell_measurement_temperature    100
_cell_measurement_theta_max      61.2580
_cell_measurement_theta_min      3.4320
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.312
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76936
_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            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method no
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39781
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.258
_diffrn_reflns_theta_min         3.448
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  31.60   0.80    2.00    --   -2.20  41.00 -55.00   32
  2  ω    -85.00 -33.80   0.80    2.00    --   -2.20 -41.00 151.00   64
  3  ω    -55.00 -28.60   0.80    2.00    --    2.20 -41.00 151.00   33
  4  ω    133.00 160.20   0.80    8.00    --  106.30  41.00 -55.00   34
  5  ω     73.00 100.20   0.80    8.00    --  106.30 -41.00 151.00   34
  6  ω    -16.00  11.20   0.80    2.00    --   -2.20 -82.00 150.00   34
  7  ω    -36.00  36.00   0.80    2.00    --    2.20 -82.00-120.00   90
  8  ω    -32.00  22.40   0.80    2.00    --    2.20  82.00-180.00   68
  9  ω    -86.00 -14.00   0.80    2.00    --    2.20 -38.00  30.00   90
 10  ω     42.00 130.00   0.80    8.00    --  106.30 -57.00-180.00  110
 11  ω     43.00  87.00   0.80    8.00    --  106.30 -77.00 -90.00   55
 12  ω     72.00 132.80   0.80    8.00    --  106.30 -57.00 -30.00   76
 13  ω     18.00  62.00   0.80    8.00    --  106.30 -57.00 -30.00   55
 14  ω     85.00 195.40   0.80    8.00    --  106.30  38.00 -30.00  138
 15  ω     32.00 136.00   0.80    8.00    --  106.30 -19.00 -60.00  130
 16  ω     39.00 129.40   0.80    8.00    --  106.30 -38.00 -30.00  113
;
_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      -0.0018430000
_diffrn_orient_matrix_UB_12      -0.0265505000
_diffrn_orient_matrix_UB_13      -0.0753295000
_diffrn_orient_matrix_UB_21      0.0845876000
_diffrn_orient_matrix_UB_22      -0.0294549000
_diffrn_orient_matrix_UB_23      0.0205923000
_diffrn_orient_matrix_UB_31      -0.0371872000
_diffrn_orient_matrix_UB_32      -0.0657944000
_diffrn_orient_matrix_UB_33      0.0213255000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                8901
_reflns_number_total             13224
_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 1.171.39.33c (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 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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         13224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0951
_refine_ls_restrained_S_all      1.068
_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)+(0.1470P)²+11.2914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.2899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C02C) = Uanis(C02P)
2.a Ternary CH refined with riding coordinates:
 C00O(H00O), C00Q(H00Q), C00S(H00S), C016(H016), C01A(H01A), C01Q(H01Q),
 C025(H025), C027(H027), C02A(H02A)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00J(H00J), C00R(H00R), C00Z(H00Z), C010(H010), C012(H012),
 C014(H014), C015(H015), C018(H018), C019(H019), C01B(H01B), C01C(H01C),
 C01D(H01D), C01F(H01F), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R), C01T(H01T),
 C01Y(H01Y), C020(H020), C021(H021), C024(H024), C028(H028), C02B(H02B),
 C02C(H02C), C02D(H02D), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I),
 C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O),
 C02P(H02P), C02Q(H02Q), C02R(H02R)
;
_atom_sites_solution_hydrogens   geom
_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
Cu01 Cu 0.59069(5) 0.56476(4) 0.57988(5) 0.0533(3) Uani 1 1 d . . . . .
Cu02 Cu 0.40969(6) 0.55668(5) 0.50690(5) 0.0589(3) Uani 1 1 d . . . . .
Cu03 Cu 0.46270(5) 0.46949(5) 0.64526(5) 0.0615(3) Uani 1 1 d . . . . .
O004 O 0.2012(3) 0.3947(3) 0.3972(2) 0.0714(13) Uani 1 1 d . . . . .
N005 N 0.3372(3) 0.5002(3) 0.5404(3) 0.0535(12) Uani 1 1 d . . . . .
N006 N 0.5515(3) 0.6272(2) 0.5120(3) 0.0543(12) Uani 1 1 d . . . . .
N007 N 0.6253(3) 0.5060(3) 0.6519(3) 0.0509(11) Uani 1 1 d . . . . .
N008 N 0.5712(3) 0.4680(3) 0.6821(3) 0.0571(12) Uani 1 1 d . . . . .
N009 N 0.4754(3) 0.6212(3) 0.4786(3) 0.0619(14) Uani 1 1 d . . . . .
N00A N 0.3572(3) 0.4664(3) 0.6022(3) 0.0546(12) Uani 1 1 d . . . . .
O00B O -0.0557(3) 0.3192(3) 0.3814(3) 0.0742(13) Uani 1 1 d . . . . .
N00C N 0.0786(3) 0.3435(3) 0.3816(3) 0.0619(13) Uani 1 1 d . . . . .
C00D C 0.6991(4) 0.4883(3) 0.6828(3) 0.0540(14) Uani 1 1 d . . . . .
H00D H 0.747719 0.506968 0.672095 0.065 Uiso 1 1 calc R U . . .
O00E O 0.3958(3) 0.7352(3) 0.3033(3) 0.0917(17) Uani 1 1 d . . . . .
C00F C 0.2306(4) 0.4385(3) 0.5558(3) 0.0564(14) Uani 1 1 d . . . . .
C00G C 0.8005(4) 0.3516(3) 0.7249(3) 0.0549(14) Uani 1 1 d . . . . .
O00H O 0.6596(4) 0.4376(4) 0.8898(3) 0.110(2) Uani 1 1 d . . . . .
C00I C 0.0968(4) 0.4365(3) 0.5994(3) 0.0573(15) Uani 1 1 d . . . . .
C00J C 0.2623(4) 0.4847(3) 0.5134(3) 0.0546(14) Uani 1 1 d . . . . .
H00J H 0.234298 0.502600 0.471038 0.065 Uiso 1 1 calc R U . . .
C00K C 0.1478(3) 0.4081(3) 0.5463(3) 0.0535(14) Uani 1 1 d . . . . .
O00L O 0.8668(4) 0.3096(4) 0.9912(3) 0.120(3) Uani 1 1 d . . . . .
C00M C 0.6941(3) 0.4389(3) 0.7323(3) 0.0538(14) Uani 1 1 d . . . . .
C00N C 0.7629(3) 0.4009(3) 0.7732(3) 0.0545(14) Uani 1 1 d . . . . .
C00O C 0.0997(4) 0.4234(3) 0.4718(3) 0.0574(15) Uani 1 1 d . . . . .
H00O H 0.098419 0.472627 0.463265 0.069 Uiso 1 1 calc R U . . .
C00P C 0.8318(4) 0.4435(3) 0.8102(3) 0.0561(14) Uani 1 1 d . . . . .
C00Q C 0.0026(4) 0.3581(4) 0.5347(3) 0.0599(16) Uani 1 1 d . . . . .
H00Q H -0.052178 0.338141 0.532087 0.072 Uiso 1 1 calc R U . . .
C00R C 0.2925(4) 0.4288(4) 0.6108(4) 0.0627(16) Uani 1 1 d . . . . .
H00R H 0.289895 0.399651 0.649347 0.075 Uiso 1 1 calc R U . . .
C00S C 0.0133(3) 0.3963(4) 0.4664(3) 0.0596(15) Uani 1 1 d . . . . .
H00S H -0.026364 0.433623 0.458133 0.072 Uiso 1 1 calc R U . . .
C00T C 0.0039(4) 0.3500(3) 0.4051(4) 0.0599(15) Uani 1 1 d . . . . .
C00U C 0.8653(4) 0.3151(3) 0.7598(4) 0.0586(15) Uani 1 1 d . . . . .
O00V O 0.4098(4) 0.9586(3) 0.2667(4) 0.102(2) Uani 1 1 d . . . . .
C00W C 0.0187(4) 0.4085(4) 0.5925(3) 0.0584(15) Uani 1 1 d . . . . .
C00X C 0.1461(4) 0.3320(3) 0.5505(3) 0.0574(15) Uani 1 1 d . . . . .
C00Y C 0.8974(4) 0.4057(4) 0.8446(3) 0.0604(16) Uani 1 1 d . . . . .
C00Z C 0.5786(4) 0.6852(4) 0.4914(4) 0.0696(18) Uani 1 1 d . . . . .
H00Z H 0.631439 0.701509 0.505666 0.084 Uiso 1 1 calc R U . . .
C010 C 0.7749(4) 0.3397(3) 0.6546(4) 0.0598(15) Uani 1 1 d . . . . .
H010 H 0.730686 0.363855 0.630525 0.072 Uiso 1 1 calc R U . . .
C011 C 0.1345(4) 0.3884(3) 0.4134(3) 0.0564(14) Uani 1 1 d . . . . .
C012 C 0.6128(4) 0.4287(3) 0.7303(3) 0.0599(16) Uani 1 1 d . . . . .
H012 H 0.589588 0.397923 0.759069 0.072 Uiso 1 1 calc R U . . .
C013 C 0.0677(4) 0.3054(3) 0.5435(3) 0.0596(15) Uani 1 1 d . . . . .
C014 C 0.1192(4) 0.4847(4) 0.6495(3) 0.0614(16) Uani 1 1 d . . . . .
H014 H 0.171204 0.503965 0.653740 0.074 Uiso 1 1 calc R U . . .
C015 C -0.0334(4) 0.4283(4) 0.6384(4) 0.0658(17) Uani 1 1 d . . . . .
H015 H -0.085172 0.408731 0.635379 0.079 Uiso 1 1 calc R U . . .
C016 C 0.7362(4) 0.3562(4) 0.8328(4) 0.0661(17) Uani 1 1 d . . . . .
H016 H 0.690842 0.326465 0.812858 0.079 Uiso 1 1 calc R U . . .
C017 C 0.0953(4) 0.2938(4) 0.3324(4) 0.0633(16) Uani 1 1 d . . . . .
C018 C 0.8338(4) 0.5117(4) 0.8178(4) 0.0646(16) Uani 1 1 d . . . . .
H018 H 0.789263 0.537664 0.797248 0.077 Uiso 1 1 calc R U . . .
C019 C 0.0566(4) 0.2369(4) 0.5368(4) 0.0698(18) Uani 1 1 d . . . . .
H019 H 0.003865 0.218856 0.531025 0.084 Uiso 1 1 calc R U . . .
C01A C 0.8860(4) 0.3312(4) 0.8363(4) 0.0651(17) Uani 1 1 d . . . . .
H01A H 0.933715 0.305607 0.859231 0.078 Uiso 1 1 calc R U . . .
C01B C -0.0098(5) 0.4765(4) 0.6883(4) 0.0732(19) Uani 1 1 d . . . . .
H01B H -0.045706 0.490328 0.719361 0.088 Uiso 1 1 calc R U . . .
C01C C 0.2106(4) 0.2894(4) 0.5531(4) 0.0662(17) Uani 1 1 d . . . . .
H01C H 0.263457 0.307171 0.558646 0.079 Uiso 1 1 calc R U . . .
C01D C 0.9036(4) 0.2681(4) 0.7241(4) 0.0692(18) Uani 1 1 d . . . . .
H01D H 0.947664 0.243563 0.747821 0.083 Uiso 1 1 calc R U . . .
C01E C 0.5213(4) 0.7184(3) 0.4473(4) 0.0705(19) Uani 1 1 d . . . . .
C01F C 0.9620(4) 0.4366(4) 0.8829(4) 0.0697(18) Uani 1 1 d . . . . .
H01F H 1.005188 0.410765 0.906053 0.084 Uiso 1 1 calc R U . . .
N01G N 0.4004(4) 0.8443(4) 0.2694(4) 0.0860(19) Uani 1 1 d . . . . .
N01H N 0.7671(4) 0.3845(5) 0.9537(4) 0.095(2) Uani 1 1 d . . . . .
C01I C 0.0658(5) 0.5049(4) 0.6935(4) 0.0731(19) Uani 1 1 d . . . . .
H01I H 0.081089 0.538577 0.727602 0.088 Uiso 1 1 calc R U . . .
C01J C 0.4584(5) 0.6768(4) 0.4413(4) 0.081(2) Uani 1 1 d . . . . .
H01J H 0.407906 0.685738 0.413917 0.097 Uiso 1 1 calc R U . . .
C01K C 0.1994(5) 0.2203(4) 0.5477(4) 0.0722(19) Uani 1 1 d . . . . .
H01K H 0.244053 0.191043 0.550296 0.087 Uiso 1 1 calc R U . . .
C01L C 0.8136(5) 0.2926(4) 0.6194(4) 0.074(2) Uani 1 1 d . . . . .
H01L H 0.796189 0.284657 0.570933 0.089 Uiso 1 1 calc R U . . .
C01M C 0.1211(5) 0.1955(4) 0.5385(4) 0.075(2) Uani 1 1 d . . . . .
H01M H 0.112631 0.148799 0.533367 0.090 Uiso 1 1 calc R U . . .
C01N C 0.8773(5) 0.2570(4) 0.6540(5) 0.078(2) Uani 1 1 d . . . . .
H01N H 0.903296 0.224543 0.629191 0.093 Uiso 1 1 calc R U . . .
C01O C 0.9005(5) 0.5432(4) 0.8554(4) 0.078(2) Uani 1 1 d . . . . .
H01O H 0.902135 0.590380 0.858817 0.094 Uiso 1 1 calc R U . . .
C01P C 0.6082(4) 0.7494(5) 0.3309(5) 0.084(3) Uani 1 1 d . . . . .
H01P H 0.599341 0.703880 0.340782 0.101 Uiso 1 1 calc R U . . .
C01Q C 0.8080(4) 0.3138(4) 0.8682(4) 0.073(2) Uani 1 1 d . . . . .
H01Q H 0.795536 0.265225 0.862450 0.088 Uiso 1 1 calc R U . . .
C01R C 0.9646(5) 0.5053(5) 0.8878(4) 0.080(2) Uani 1 1 d . . . . .
H01R H 1.010134 0.526666 0.913362 0.096 Uiso 1 1 calc R U . . .
C01S C 0.4121(5) 0.7931(4) 0.3190(4) 0.075(2) Uani 1 1 d . . . . .
C01T C 0.0926(4) 0.2272(4) 0.3504(4) 0.0730(19) Uani 1 1 d . . . . .
H01T H 0.079984 0.214984 0.395239 0.088 Uiso 1 1 calc R U . . .
C01U C 0.5863(5) 0.8711(4) 0.3510(5) 0.080(2) Uani 1 1 d . . . . .
C01V C 0.7125(4) 0.3974(5) 0.8920(4) 0.081(2) Uani 1 1 d . . . . .
C01W C 0.5772(4) 0.8001(5) 0.3715(5) 0.085(3) Uani 1 1 d . . . . .
C01X C 0.5513(5) 0.8388(4) 0.4849(5) 0.080(2) Uani 1 1 d . . . . .
C01Y C 0.1086(5) 0.1776(4) 0.3028(4) 0.078(2) Uani 1 1 d . . . . .
H01Y H 0.104767 0.131794 0.314297 0.093 Uiso 1 1 calc R U . . .
C01Z C 0.8189(5) 0.3323(5) 0.9433(4) 0.091(3) Uani 1 1 d . . . . .
C020 C 0.1164(5) 0.3118(5) 0.2698(4) 0.085(2) Uani 1 1 d . . . . .
H020 H 0.120097 0.357508 0.257892 0.102 Uiso 1 1 calc R U . . .
C021 C 0.1292(5) 0.1960(5) 0.2406(5) 0.083(2) Uani 1 1 d . . . . .
H021 H 0.141553 0.162811 0.208604 0.100 Uiso 1 1 calc R U . . .
C022 C 0.3723(5) 0.8324(5) 0.1968(5) 0.085(2) Uani 1 1 d . . . . .
C023 C 0.5260(5) 0.7903(4) 0.4241(5) 0.083(2) Uani 1 1 d . . . . .
C024 C 0.1327(6) 0.2622(5) 0.2228(5) 0.093(3) Uani 1 1 d . . . . .
H024 H 0.146211 0.274381 0.178198 0.112 Uiso 1 1 calc R U . . .
C025 C 0.4417(5) 0.8210(4) 0.3902(5) 0.083(2) Uani 1 1 d . . . . .
H025 H 0.400816 0.814092 0.422376 0.099 Uiso 1 1 calc R U . . .
C026 C 0.5608(5) 0.9033(4) 0.4689(5) 0.088(2) Uani 1 1 d . . . . .
C027 C 0.5409(6) 0.9157(5) 0.3895(5) 0.094(3) Uani 1 1 d . . . . .
H027 H 0.549242 0.963417 0.377369 0.113 Uiso 1 1 calc R U . . .
C028 C 0.3014(6) 0.8620(6) 0.1651(6) 0.105(3) Uani 1 1 d . . . . .
H028 H 0.272036 0.890464 0.191513 0.126 Uiso 1 1 calc R U . . .
C029 C 0.4183(5) 0.9052(4) 0.2989(5) 0.086(2) Uani 1 1 d . . . . .
C02A C 0.4499(6) 0.8957(5) 0.3746(5) 0.094(3) Uani 1 1 d . . . . .
H02A H 0.418112 0.922732 0.404388 0.112 Uiso 1 1 calc R U . . .
C02B C 0.6608(6) 0.8336(6) 0.2588(6) 0.108(4) Uani 1 1 d . . . . .
H02B H 0.689539 0.845944 0.221751 0.129 Uiso 1 1 calc R U . . .
C02C C 0.7724(8) 0.4298(9) 1.1428(6) 0.144(4) Uani 1 1 d . . . . .
H02C H 0.768640 0.408361 1.186279 0.173 Uiso 1 1 calc R U . . .
C02D C 0.6263(5) 0.8823(6) 0.2976(6) 0.105(3) Uani 1 1 d . . . . .
H02D H 0.632074 0.927465 0.284399 0.126 Uiso 1 1 calc R U . . .
C02E C 0.7709(6) 0.4235(7) 1.0194(5) 0.108(4) Uani 1 1 d . . . . .
C02F C 0.2741(7) 0.8498(7) 0.0955(6) 0.115(4) Uani 1 1 d . . . . .
H02F H 0.226504 0.870441 0.072911 0.138 Uiso 1 1 calc R U . . .
C02G C 0.4140(7) 0.7908(7) 0.1601(6) 0.113(3) Uani 1 1 d . . . . .
H02G H 0.462195 0.770424 0.181861 0.136 Uiso 1 1 calc R U . . .
C02H C 0.6518(6) 0.7664(7) 0.2762(6) 0.119(4) Uani 1 1 d . . . . .
H02H H 0.675063 0.732445 0.251273 0.143 Uiso 1 1 calc R U . . .
C02I C 0.7667(7) 0.3937(7) 1.0807(6) 0.123(4) Uani 1 1 d . . . . .
H02I H 0.759670 0.346734 1.081944 0.148 Uiso 1 1 calc R U . . .
C02J C 0.5588(7) 0.8214(6) 0.5581(6) 0.110(3) Uani 1 1 d . . . . .
H02J H 0.549663 0.776723 0.571269 0.132 Uiso 1 1 calc R U . . .
C02K C 0.5840(7) 0.9523(6) 0.5170(7) 0.113(3) Uani 1 1 d . . . . .
H02K H 0.594698 0.996259 0.502471 0.136 Uiso 1 1 calc R U . . .
C02L C 0.3178(9) 0.8063(9) 0.0585(6) 0.141(5) Uani 1 1 d . . . . .
H02L H 0.299713 0.796483 0.010484 0.169 Uiso 1 1 calc R U . . .
C02M C 0.7817(8) 0.4959(9) 1.0159(7) 0.137(5) Uani 1 1 d . . . . .
H02M H 0.783383 0.516708 0.971762 0.165 Uiso 1 1 calc R U . . .
C02N C 0.5794(8) 0.8698(6) 0.6105(7) 0.132(4) Uani 1 1 d . . . . .
H02N H 0.584707 0.858483 0.658881 0.158 Uiso 1 1 calc R U . . .
C02O C 0.5917(8) 0.9352(6) 0.5892(6) 0.118(4) Uani 1 1 d . . . . .
H02O H 0.605527 0.968766 0.623724 0.141 Uiso 1 1 calc R U . . .
C02P C 0.7841(8) 0.5002(10) 1.1393(6) 0.144(4) Uani 1 1 d . . . . .
H02P H 0.788240 0.524752 1.181873 0.173 Uiso 1 1 calc R U . . .
C02Q C 0.3854(9) 0.7786(9) 0.0915(7) 0.157(6) Uani 1 1 d . . . . .
H02Q H 0.414664 0.749294 0.065834 0.189 Uiso 1 1 calc R U . . .
C02R C 0.7898(9) 0.5351(9) 1.0782(7) 0.147(5) Uani 1 1 d . . . . .
H02R H 0.798500 0.581874 1.077819 0.176 Uiso 1 1 calc R U . . .


_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 2.9530(14) 3_666 ?
Cu01 N006 1.861(5) . ?
Cu01 N007 1.847(5) . ?
Cu02 N005 1.850(5) . ?
Cu02 N009 1.836(5) . ?
Cu03 N008 1.862(5) . ?
Cu03 N00A 1.849(5) . ?
O004 C011 1.215(7) . ?
N005 N00A 1.368(7) . ?
N005 C00J 1.330(7) . ?
N006 N009 1.351(7) . ?
N006 C00Z 1.332(8) . ?
N007 N008 1.379(7) . ?
N007 C00D 1.345(7) . ?
N008 C012 1.335(8) . ?
N009 C01J 1.335(9) . ?
N00A C00R 1.355(8) . ?
O00B C00T 1.210(7) . ?
N00C C00T 1.404(8) . ?
N00C C011 1.380(8) . ?
N00C C017 1.431(9) . ?
C00D H00D 0.9500 . ?
C00D C00M 1.386(9) . ?
O00E C01S 1.221(9) . ?
C00F C00J 1.390(9) . ?
C00F C00K 1.509(8) . ?
C00F C00R 1.388(9) . ?
C00G C00N 1.554(9) . ?
C00G C00U 1.401(9) . ?
C00G C010 1.378(9) . ?
O00H C01V 1.198(9) . ?
C00I C00K 1.537(9) . ?
C00I C00W 1.418(9) . ?
C00I C014 1.378(9) . ?
C00J H00J 0.9500 . ?
C00K C00O 1.571(8) . ?
C00K C00X 1.528(9) . ?
O00L C01Z 1.223(9) . ?
C00M C00N 1.509(8) . ?
C00M C012 1.380(9) . ?
C00N C00P 1.531(9) . ?
C00N C016 1.572(9) . ?
C00O H00O 1.0000 . ?
C00O C00S 1.543(8) . ?
C00O C011 1.513(9) . ?
C00P C00Y 1.421(8) . ?
C00P C018 1.376(10) . ?
C00Q H00Q 1.0000 . ?
C00Q C00S 1.554(9) . ?
C00Q C00W 1.499(10) . ?
C00Q C013 1.515(10) . ?
C00R H00R 0.9500 . ?
C00S H00S 1.0000 . ?
C00S C00T 1.491(10) . ?
C00U C01A 1.499(9) . ?
C00U C01D 1.380(10) . ?
O00V C029 1.235(10) . ?
C00W C015 1.389(9) . ?
C00X C013 1.411(8) . ?
C00X C01C 1.378(9) . ?
C00Y C01A 1.513(10) . ?
C00Y C01F 1.370(10) . ?
C00Z H00Z 0.9500 . ?
C00Z C01E 1.362(9) . ?
C010 H010 0.9500 . ?
C010 C01L 1.381(10) . ?
C012 H012 0.9500 . ?
C013 C019 1.392(10) . ?
C014 H014 0.9500 . ?
C014 C01I 1.383(10) . ?
C015 H015 0.9500 . ?
C015 C01B 1.380(11) . ?
C016 H016 1.0000 . ?
C016 C01Q 1.552(9) . ?
C016 C01V 1.508(11) . ?
C017 C01T 1.383(11) . ?
C017 C020 1.353(10) . ?
C018 H018 0.9500 . ?
C018 C01O 1.395(10) . ?
C019 H019 0.9500 . ?
C019 C01M 1.365(11) . ?
C01A H01A 1.0000 . ?
C01A C01Q 1.567(10) . ?
C01B H01B 0.9500 . ?
C01B C01I 1.386(11) . ?
C01C H01C 0.9500 . ?
C01C C01K 1.401(10) . ?
C01D H01D 0.9500 . ?
C01D C01N 1.376(11) . ?
C01E C01J 1.340(10) . ?
C01E C023 1.517(10) . ?
C01F H01F 0.9500 . ?
C01F C01R 1.381(11) . ?
N01G C01S 1.396(10) . ?
N01G C022 1.428(11) . ?
N01G C029 1.364(11) . ?
N01H C01V 1.415(10) . ?
N01H C01Z 1.397(11) . ?
N01H C02E 1.480(13) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01K C01M 1.396(11) . ?
C01L H01L 0.9500 . ?
C01L C01N 1.376(11) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C01R 1.392(11) . ?
C01P H01P 0.9500 . ?
C01P C01W 1.426(13) . ?
C01P C02H 1.409(13) . ?
C01Q H01Q 1.0000 . ?
C01Q C01Z 1.476(12) . ?
C01R H01R 0.9500 . ?
C01S C025 1.497(12) . ?
C01T H01T 0.9500 . ?
C01T C01Y 1.405(11) . ?
C01U C01W 1.491(12) . ?
C01U C027 1.450(13) . ?
C01U C02D 1.325(13) . ?
C01W C023 1.434(12) . ?
C01X C023 1.534(12) . ?
C01X C026 1.345(11) . ?
C01X C02J 1.439(13) . ?
C01Y H01Y 0.9500 . ?
C01Y C021 1.344(11) . ?
C020 H020 0.9500 . ?
C020 C024 1.397(12) . ?
C021 H021 0.9500 . ?
C021 C024 1.377(13) . ?
C022 C028 1.391(12) . ?
C022 C02G 1.355(14) . ?
C023 C025 1.597(11) . ?
C024 H024 0.9500 . ?
C025 H025 1.0000 . ?
C025 C02A 1.538(12) . ?
C026 C027 1.535(13) . ?
C026 C02K 1.367(14) . ?
C027 H027 1.0000 . ?
C027 C02A 1.569(13) . ?
C028 H028 0.9500 . ?
C028 C02F 1.372(14) . ?
C029 C02A 1.487(12) . ?
C02A H02A 1.0000 . ?
C02B H02B 0.9500 . ?
C02B C02D 1.406(15) . ?
C02B C02H 1.404(15) . ?
C02C H02C 0.9500 . ?
C02C C02I 1.388(17) . ?
C02C C02P 1.43(2) . ?
C02D H02D 0.9500 . ?
C02E C02I 1.333(14) . ?
C02E C02M 1.467(19) . ?
C02F H02F 0.9500 . ?
C02F C02L 1.401(19) . ?
C02G H02G 0.9500 . ?
C02G C02Q 1.359(16) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02J C02N 1.406(15) . ?
C02K H02K 0.9500 . ?
C02K C02O 1.419(16) . ?
C02L H02L 0.9500 . ?
C02L C02Q 1.341(19) . ?
C02M H02M 0.9500 . ?
C02M C02R 1.423(18) . ?
C02N H02N 0.9500 . ?
C02N C02O 1.399(15) . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02P C02R 1.383(19) . ?
C02Q H02Q 0.9500 . ?
C02R H02R 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
N006 Cu01 Cu02 100.82(17) . 3_666 ?
N007 Cu01 Cu02 82.61(16) . 3_666 ?
N007 Cu01 N006 175.7(2) . . ?
N005 Cu02 Cu01 75.18(17) . 3_666 ?
N009 Cu02 Cu01 111.5(2) . 3_666 ?
N009 Cu02 N005 172.9(3) . . ?
N00A Cu03 N008 175.0(3) . . ?
N00A N005 Cu02 121.0(4) . . ?
C00J N005 Cu02 130.1(4) . . ?
C00J N005 N00A 108.9(5) . . ?
N009 N006 Cu01 119.2(4) . . ?
C00Z N006 Cu01 134.1(5) . . ?
C00Z N006 N009 106.2(5) . . ?
N008 N007 Cu01 120.9(4) . . ?
C00D N007 Cu01 132.1(4) . . ?
C00D N007 N008 107.0(5) . . ?
N007 N008 Cu03 120.1(4) . . ?
C012 N008 Cu03 131.3(4) . . ?
C012 N008 N007 107.9(5) . . ?
N006 N009 Cu02 119.5(4) . . ?
C01J N009 Cu02 131.0(5) . . ?
C01J N009 N006 107.2(5) . . ?
N005 N00A Cu03 118.2(4) . . ?
C00R N00A Cu03 134.5(4) . . ?
C00R N00A N005 106.3(5) . . ?
C00T N00C C017 123.4(5) . . ?
C011 N00C C00T 112.5(5) . . ?
C011 N00C C017 124.1(5) . . ?
N007 C00D H00D 124.8 . . ?
N007 C00D C00M 110.4(5) . . ?
C00M C00D H00D 124.8 . . ?
C00J C00F C00K 128.7(6) . . ?
C00R C00F C00J 103.4(5) . . ?
C00R C00F C00K 127.9(6) . . ?
C00U C00G C00N 113.7(5) . . ?
C010 C00G C00N 126.8(5) . . ?
C010 C00G C00U 119.4(6) . . ?
C00W C00I C00K 113.1(6) . . ?
C014 C00I C00K 127.0(6) . . ?
C014 C00I C00W 119.9(6) . . ?
N005 C00J C00F 110.4(5) . . ?
N005 C00J H00J 124.8 . . ?
C00F C00J H00J 124.8 . . ?
C00F C00K C00I 111.4(5) . . ?
C00F C00K C00O 112.0(5) . . ?
C00F C00K C00X 115.0(5) . . ?
C00I C00K C00O 105.7(5) . . ?
C00X C00K C00I 108.6(5) . . ?
C00X C00K C00O 103.5(5) . . ?
C00D C00M C00N 127.0(5) . . ?
C012 C00M C00D 104.2(5) . . ?
C012 C00M C00N 128.6(6) . . ?
C00G C00N C016 104.9(5) . . ?
C00M C00N C00G 111.0(5) . . ?
C00M C00N C00P 115.6(5) . . ?
C00M C00N C016 112.9(5) . . ?
C00P C00N C00G 106.7(5) . . ?
C00P C00N C016 104.9(5) . . ?
C00K C00O H00O 109.8 . . ?
C00S C00O C00K 110.3(5) . . ?
C00S C00O H00O 109.8 . . ?
C011 C00O C00K 112.4(5) . . ?
C011 C00O H00O 109.8 . . ?
C011 C00O C00S 104.5(5) . . ?
C00Y C00P C00N 113.8(6) . . ?
C018 C00P C00N 127.5(6) . . ?
C018 C00P C00Y 118.5(6) . . ?
C00S C00Q H00Q 112.0 . . ?
C00W C00Q H00Q 112.0 . . ?
C00W C00Q C00S 105.3(6) . . ?
C00W C00Q C013 109.8(5) . . ?
C013 C00Q H00Q 112.0 . . ?
C013 C00Q C00S 105.5(5) . . ?
N00A C00R C00F 110.9(6) . . ?
N00A C00R H00R 124.6 . . ?
C00F C00R H00R 124.6 . . ?
C00O C00S C00Q 110.0(5) . . ?
C00O C00S H00S 110.4 . . ?
C00Q C00S H00S 110.4 . . ?
C00T C00S C00O 105.2(5) . . ?
C00T C00S C00Q 110.4(6) . . ?
C00T C00S H00S 110.4 . . ?
O00B C00T N00C 124.3(7) . . ?
O00B C00T C00S 127.1(6) . . ?
N00C C00T C00S 108.4(5) . . ?
C00G C00U C01A 114.3(6) . . ?
C01D C00U C00G 120.4(6) . . ?
C01D C00U C01A 125.2(6) . . ?
C00I C00W C00Q 113.7(5) . . ?
C015 C00W C00I 119.4(6) . . ?
C015 C00W C00Q 127.0(6) . . ?
C013 C00X C00K 113.4(6) . . ?
C01C C00X C00K 126.9(6) . . ?
C01C C00X C013 119.3(6) . . ?
C00P C00Y C01A 113.6(6) . . ?
C01F C00Y C00P 120.7(7) . . ?
C01F C00Y C01A 125.7(6) . . ?
N006 C00Z H00Z 124.2 . . ?
N006 C00Z C01E 111.7(6) . . ?
C01E C00Z H00Z 124.2 . . ?
C00G C010 H010 120.1 . . ?
C00G C010 C01L 119.7(6) . . ?
C01L C010 H010 120.1 . . ?
O004 C011 N00C 123.4(6) . . ?
O004 C011 C00O 127.9(6) . . ?
N00C C011 C00O 108.6(5) . . ?
N008 C012 C00M 110.5(6) . . ?
N008 C012 H012 124.8 . . ?
C00M C012 H012 124.8 . . ?
C00X C013 C00Q 113.5(6) . . ?
C019 C013 C00Q 126.4(6) . . ?
C019 C013 C00X 119.6(6) . . ?
C00I C014 H014 120.1 . . ?
C00I C014 C01I 119.9(6) . . ?
C01I C014 H014 120.1 . . ?
C00W C015 H015 120.1 . . ?
C01B C015 C00W 119.9(7) . . ?
C01B C015 H015 120.1 . . ?
C00N C016 H016 110.2 . . ?
C01Q C016 C00N 110.2(5) . . ?
C01Q C016 H016 110.2 . . ?
C01V C016 C00N 111.9(6) . . ?
C01V C016 H016 110.2 . . ?
C01V C016 C01Q 104.1(6) . . ?
C01T C017 N00C 119.4(6) . . ?
C020 C017 N00C 120.4(7) . . ?
C020 C017 C01T 120.2(7) . . ?
C00P C018 H018 119.7 . . ?
C00P C018 C01O 120.6(7) . . ?
C01O C018 H018 119.7 . . ?
C013 C019 H019 119.9 . . ?
C01M C019 C013 120.2(7) . . ?
C01M C019 H019 119.9 . . ?
C00U C01A C00Y 108.9(6) . . ?
C00U C01A H01A 112.3 . . ?
C00U C01A C01Q 104.4(6) . . ?
C00Y C01A H01A 112.3 . . ?
C00Y C01A C01Q 106.2(6) . . ?
C01Q C01A H01A 112.3 . . ?
C015 C01B H01B 119.8 . . ?
C015 C01B C01I 120.5(7) . . ?
C01I C01B H01B 119.8 . . ?
C00X C01C H01C 119.5 . . ?
C00X C01C C01K 120.9(7) . . ?
C01K C01C H01C 119.5 . . ?
C00U C01D H01D 120.3 . . ?
C01N C01D C00U 119.4(7) . . ?
C01N C01D H01D 120.3 . . ?
C00Z C01E C023 125.8(7) . . ?
C01J C01E C00Z 103.2(6) . . ?
C01J C01E C023 130.0(7) . . ?
C00Y C01F H01F 119.9 . . ?
C00Y C01F C01R 120.2(7) . . ?
C01R C01F H01F 119.9 . . ?
C01S N01G C022 122.7(8) . . ?
C029 N01G C01S 112.0(7) . . ?
C029 N01G C022 125.3(7) . . ?
C01V N01H C02E 124.2(7) . . ?
C01Z N01H C01V 111.1(8) . . ?
C01Z N01H C02E 124.7(7) . . ?
C014 C01I C01B 120.5(7) . . ?
C014 C01I H01I 119.7 . . ?
C01B C01I H01I 119.7 . . ?
N009 C01J C01E 111.7(6) . . ?
N009 C01J H01J 124.2 . . ?
C01E C01J H01J 124.2 . . ?
C01C C01K H01K 120.7 . . ?
C01M C01K C01C 118.5(7) . . ?
C01M C01K H01K 120.7 . . ?
C010 C01L H01L 119.7 . . ?
C01N C01L C010 120.6(7) . . ?
C01N C01L H01L 119.7 . . ?
C019 C01M C01K 121.3(7) . . ?
C019 C01M H01M 119.4 . . ?
C01K C01M H01M 119.4 . . ?
C01D C01N C01L 120.4(7) . . ?
C01D C01N H01N 119.8 . . ?
C01L C01N H01N 119.8 . . ?
C018 C01O H01O 120.0 . . ?
C01R C01O C018 120.0(8) . . ?
C01R C01O H01O 120.0 . . ?
C01W C01P H01P 119.7 . . ?
C02H C01P H01P 119.7 . . ?
C02H C01P C01W 120.6(9) . . ?
C016 C01Q C01A 110.5(6) . . ?
C016 C01Q H01Q 110.3 . . ?
C01A C01Q H01Q 110.3 . . ?
C01Z C01Q C016 105.7(7) . . ?
C01Z C01Q C01A 109.5(6) . . ?
C01Z C01Q H01Q 110.3 . . ?
C01F C01R C01O 119.9(7) . . ?
C01F C01R H01R 120.1 . . ?
C01O C01R H01R 120.1 . . ?
O00E C01S N01G 121.8(8) . . ?
O00E C01S C025 128.0(7) . . ?
N01G C01S C025 110.2(7) . . ?
C017 C01T H01T 119.8 . . ?
C017 C01T C01Y 120.3(7) . . ?
C01Y C01T H01T 119.8 . . ?
C027 C01U C01W 111.8(8) . . ?
C02D C01U C01W 116.8(10) . . ?
C02D C01U C027 131.0(9) . . ?
O00H C01V C016 128.3(7) . . ?
O00H C01V N01H 122.8(8) . . ?
N01H C01V C016 108.8(6) . . ?
C01P C01W C01U 118.4(8) . . ?
C01P C01W C023 126.4(8) . . ?
C023 C01W C01U 114.4(9) . . ?
C026 C01X C023 117.6(8) . . ?
C026 C01X C02J 117.5(9) . . ?
C02J C01X C023 124.6(8) . . ?
C01T C01Y H01Y 120.5 . . ?
C021 C01Y C01T 119.0(8) . . ?
C021 C01Y H01Y 120.5 . . ?
O00L C01Z N01H 121.9(9) . . ?
O00L C01Z C01Q 128.3(8) . . ?
N01H C01Z C01Q 109.7(6) . . ?
C017 C020 H020 120.4 . . ?
C017 C020 C024 119.2(9) . . ?
C024 C020 H020 120.4 . . ?
C01Y C021 H021 119.6 . . ?
C01Y C021 C024 120.8(8) . . ?
C024 C021 H021 119.6 . . ?
C028 C022 N01G 119.9(9) . . ?
C02G C022 N01G 119.3(8) . . ?
C02G C022 C028 120.7(10) . . ?
C01E C023 C01X 113.6(7) . . ?
C01E C023 C025 113.9(6) . . ?
C01W C023 C01E 113.6(8) . . ?
C01W C023 C01X 108.9(7) . . ?
C01W C023 C025 104.4(7) . . ?
C01X C023 C025 101.4(7) . . ?
C020 C024 H024 119.8 . . ?
C021 C024 C020 120.4(9) . . ?
C021 C024 H024 119.8 . . ?
C01S C025 C023 112.8(7) . . ?
C01S C025 H025 110.2 . . ?
C01S C025 C02A 102.3(7) . . ?
C023 C025 H025 110.2 . . ?
C02A C025 C023 110.8(7) . . ?
C02A C025 H025 110.2 . . ?
C01X C026 C027 111.6(8) . . ?
C01X C026 C02K 124.6(10) . . ?
C02K C026 C027 123.8(9) . . ?
C01U C027 C026 110.7(7) . . ?
C01U C027 H027 111.7 . . ?
C01U C027 C02A 108.8(8) . . ?
C026 C027 H027 111.7 . . ?
C026 C027 C02A 101.9(8) . . ?
C02A C027 H027 111.7 . . ?
C022 C028 H028 120.1 . . ?
C02F C028 C022 119.7(12) . . ?
C02F C028 H028 120.1 . . ?
O00V C029 N01G 124.5(9) . . ?
O00V C029 C02A 127.0(9) . . ?
N01G C029 C02A 108.5(7) . . ?
C025 C02A C027 109.1(7) . . ?
C025 C02A H02A 110.2 . . ?
C027 C02A H02A 110.2 . . ?
C029 C02A C025 106.7(8) . . ?
C029 C02A C027 110.3(8) . . ?
C029 C02A H02A 110.2 . . ?
C02D C02B H02B 120.9 . . ?
C02H C02B H02B 120.9 . . ?
C02H C02B C02D 118.2(10) . . ?
C02I C02C H02C 121.1 . . ?
C02I C02C C02P 117.9(14) . . ?
C02P C02C H02C 121.1 . . ?
C01U C02D C02B 126.1(10) . . ?
C01U C02D H02D 117.0 . . ?
C02B C02D H02D 117.0 . . ?
C02I C02E N01H 121.2(13) . . ?
C02I C02E C02M 120.6(12) . . ?
C02M C02E N01H 118.3(9) . . ?
C028 C02F H02F 120.6 . . ?
C028 C02F C02L 118.7(11) . . ?
C02L C02F H02F 120.6 . . ?
C022 C02G H02G 120.7 . . ?
C022 C02G C02Q 118.7(12) . . ?
C02Q C02G H02G 120.7 . . ?
C01P C02H H02H 120.1 . . ?
C02B C02H C01P 119.8(12) . . ?
C02B C02H H02H 120.1 . . ?
C02C C02I H02I 119.3 . . ?
C02E C02I C02C 121.4(15) . . ?
C02E C02I H02I 119.3 . . ?
C01X C02J H02J 119.6 . . ?
C02N C02J C01X 120.7(10) . . ?
C02N C02J H02J 119.6 . . ?
C026 C02K H02K 121.1 . . ?
C026 C02K C02O 117.7(11) . . ?
C02O C02K H02K 121.1 . . ?
C02F C02L H02L 120.3 . . ?
C02Q C02L C02F 119.3(12) . . ?
C02Q C02L H02L 120.3 . . ?
C02E C02M H02M 119.8 . . ?
C02R C02M C02E 120.4(13) . . ?
C02R C02M H02M 119.8 . . ?
C02J C02N H02N 121.0 . . ?
C02O C02N C02J 118.1(12) . . ?
C02O C02N H02N 121.0 . . ?
C02K C02O H02O 119.5 . . ?
C02N C02O C02K 121.1(11) . . ?
C02N C02O H02O 119.5 . . ?
C02C C02P H02P 117.7 . . ?
C02R C02P C02C 124.6(15) . . ?
C02R C02P H02P 117.7 . . ?
C02G C02Q H02Q 118.6 . . ?
C02L C02Q C02G 122.8(16) . . ?
C02L C02Q H02Q 118.6 . . ?
C02M C02R H02R 122.4 . . ?
C02P C02R C02M 115.2(16) . . ?
C02P C02R H02R 122.4 . . ?

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
Cu01 Cu02 N005 N00A 103.6(5) 3_666 . . . ?
Cu01 Cu02 N005 C00J -76.4(6) 3_666 . . . ?
Cu01 Cu02 N009 N006 -96.1(5) 3_666 . . . ?
Cu01 Cu02 N009 C01J 103.4(7) 3_666 . . . ?
Cu01 N006 N009 Cu02 5.9(7) . . . . ?
Cu01 N006 N009 C01J 170.7(5) . . . . ?
Cu01 N006 C00Z C01E -169.4(6) . . . . ?
Cu01 N007 N008 Cu03 5.7(6) . . . . ?
Cu01 N007 N008 C012 177.7(4) . . . . ?
Cu01 N007 C00D C00M -176.6(5) . . . . ?
Cu02 Cu01 N006 N009 65.3(5) 3_666 . . . ?
Cu02 Cu01 N006 C00Z -124.0(7) 3_666 . . . ?
Cu02 Cu01 N007 N008 -83.3(4) 3_666 . . . ?
Cu02 Cu01 N007 C00D 93.4(6) 3_666 . . . ?
Cu02 N005 N00A Cu03 -8.3(6) . . . . ?
Cu02 N005 N00A C00R -178.6(4) . . . . ?
Cu02 N005 C00J C00F 178.5(5) . . . . ?
Cu02 N009 C01J C01E 164.1(6) . . . . ?
Cu03 N008 C012 C00M 169.9(5) . . . . ?
Cu03 N00A C00R C00F -168.8(5) . . . . ?
N005 N00A C00R C00F -0.8(8) . . . . ?
N006 N009 C01J C01E 1.8(10) . . . . ?
N006 C00Z C01E C01J -1.1(10) . . . . ?
N006 C00Z C01E C023 168.5(8) . . . . ?
N007 N008 C012 C00M -0.8(8) . . . . ?
N007 C00D C00M C00N 173.5(6) . . . . ?
N007 C00D C00M C012 -0.9(7) . . . . ?
N008 N007 C00D C00M 0.5(7) . . . . ?
N009 N006 C00Z C01E 2.2(9) . . . . ?
N00A N005 C00J C00F -1.5(7) . . . . ?
N00C C017 C01T C01Y 179.7(6) . . . . ?
N00C C017 C020 C024 179.8(7) . . . . ?
C00D N007 N008 Cu03 -171.8(4) . . . . ?
C00D N007 N008 C012 0.2(7) . . . . ?
C00D C00M C00N C00G -71.0(8) . . . . ?
C00D C00M C00N C00P 50.7(9) . . . . ?
C00D C00M C00N C016 171.5(6) . . . . ?
C00D C00M C012 N008 1.0(8) . . . . ?
O00E C01S C025 C023 61.3(12) . . . . ?
O00E C01S C025 C02A -179.7(9) . . . . ?
C00F C00K C00O C00S -175.4(6) . . . . ?
C00F C00K C00O C011 68.4(7) . . . . ?
C00F C00K C00X C013 178.2(5) . . . . ?
C00F C00K C00X C01C -8.7(10) . . . . ?
C00G C00N C00P C00Y -52.5(7) . . . . ?
C00G C00N C00P C018 132.8(7) . . . . ?
C00G C00N C016 C01Q 54.0(7) . . . . ?
C00G C00N C016 C01V 169.3(5) . . . . ?
C00G C00U C01A C00Y -52.8(7) . . . . ?
C00G C00U C01A C01Q 60.3(7) . . . . ?
C00G C00U C01D C01N -0.3(11) . . . . ?
C00G C010 C01L C01N 0.5(11) . . . . ?
C00I C00K C00O C00S -53.9(7) . . . . ?
C00I C00K C00O C011 -170.1(5) . . . . ?
C00I C00K C00X C013 52.7(7) . . . . ?
C00I C00K C00X C01C -134.2(7) . . . . ?
C00I C00W C015 C01B 2.3(10) . . . . ?
C00I C014 C01I C01B 0.8(11) . . . . ?
C00J N005 N00A Cu03 171.7(4) . . . . ?
C00J N005 N00A C00R 1.4(7) . . . . ?
C00J C00F C00K C00I -107.1(7) . . . . ?
C00J C00F C00K C00O 11.0(10) . . . . ?
C00J C00F C00K C00X 128.8(7) . . . . ?
C00J C00F C00R N00A -0.1(8) . . . . ?
C00K C00F C00J N005 178.8(6) . . . . ?
C00K C00F C00R N00A -177.9(6) . . . . ?
C00K C00I C00W C00Q -0.6(8) . . . . ?
C00K C00I C00W C015 178.3(6) . . . . ?
C00K C00I C014 C01I 180.0(6) . . . . ?
C00K C00O C00S C00Q -3.8(8) . . . . ?
C00K C00O C00S C00T -122.7(6) . . . . ?
C00K C00O C011 O004 -61.1(9) . . . . ?
C00K C00O C011 N00C 115.9(6) . . . . ?
C00K C00X C013 C00Q -1.1(8) . . . . ?
C00K C00X C013 C019 171.4(6) . . . . ?
C00K C00X C01C C01K -171.7(6) . . . . ?
C00M C00N C00P C00Y -176.5(5) . . . . ?
C00M C00N C00P C018 8.8(9) . . . . ?
C00M C00N C016 C01Q 175.0(6) . . . . ?
C00M C00N C016 C01V -69.7(7) . . . . ?
C00N C00G C00U C01A -0.5(8) . . . . ?
C00N C00G C00U C01D 178.3(6) . . . . ?
C00N C00G C010 C01L -178.1(6) . . . . ?
C00N C00M C012 N008 -173.3(6) . . . . ?
C00N C00P C00Y C01A 1.0(8) . . . . ?
C00N C00P C00Y C01F -176.9(6) . . . . ?
C00N C00P C018 C01O 177.7(7) . . . . ?
C00N C016 C01Q C01A 2.8(9) . . . . ?
C00N C016 C01Q C01Z 121.2(7) . . . . ?
C00N C016 C01V O00H 61.1(12) . . . . ?
C00N C016 C01V N01H -115.3(7) . . . . ?
C00O C00K C00X C013 -59.2(7) . . . . ?
C00O C00K C00X C01C 113.9(7) . . . . ?
C00O C00S C00T O00B -178.0(7) . . . . ?
C00O C00S C00T N00C 6.5(7) . . . . ?
C00P C00N C016 C01Q -58.3(7) . . . . ?
C00P C00N C016 C01V 57.0(7) . . . . ?
C00P C00Y C01A C00U 52.7(7) . . . . ?
C00P C00Y C01A C01Q -59.2(7) . . . . ?
C00P C00Y C01F C01R -0.8(11) . . . . ?
C00P C018 C01O C01R -2.4(12) . . . . ?
C00Q C00S C00T O00B 63.4(9) . . . . ?
C00Q C00S C00T N00C -112.2(6) . . . . ?
C00Q C00W C015 C01B -178.9(7) . . . . ?
C00Q C013 C019 C01M 172.9(7) . . . . ?
C00R C00F C00J N005 1.0(7) . . . . ?
C00R C00F C00K C00I 70.2(9) . . . . ?
C00R C00F C00K C00O -171.6(7) . . . . ?
C00R C00F C00K C00X -53.9(9) . . . . ?
C00S C00O C011 O004 179.2(7) . . . . ?
C00S C00O C011 N00C -3.7(7) . . . . ?
C00S C00Q C00W C00I -60.0(7) . . . . ?
C00S C00Q C00W C015 121.1(7) . . . . ?
C00S C00Q C013 C00X 60.6(7) . . . . ?
C00S C00Q C013 C019 -111.3(7) . . . . ?
C00T N00C C011 O004 -174.5(7) . . . . ?
C00T N00C C011 C00O 8.3(8) . . . . ?
C00T N00C C017 C01T -63.5(9) . . . . ?
C00T N00C C017 C020 118.8(8) . . . . ?
C00U C00G C00N C00M 179.5(5) . . . . ?
C00U C00G C00N C00P 52.7(7) . . . . ?
C00U C00G C00N C016 -58.3(7) . . . . ?
C00U C00G C010 C01L -0.6(10) . . . . ?
C00U C01A C01Q C016 -59.9(8) . . . . ?
C00U C01A C01Q C01Z -175.9(6) . . . . ?
C00U C01D C01N C01L 0.2(12) . . . . ?
O00V C029 C02A C025 175.3(9) . . . . ?
O00V C029 C02A C027 -66.4(13) . . . . ?
C00W C00I C00K C00F -179.5(5) . . . . ?
C00W C00I C00K C00O 58.6(7) . . . . ?
C00W C00I C00K C00X -51.8(7) . . . . ?
C00W C00I C014 C01I 0.9(10) . . . . ?
C00W C00Q C00S C00O 60.7(7) . . . . ?
C00W C00Q C00S C00T 176.4(5) . . . . ?
C00W C00Q C013 C00X -52.4(7) . . . . ?
C00W C00Q C013 C019 135.7(7) . . . . ?
C00W C015 C01B C01I -0.6(11) . . . . ?
C00X C00K C00O C00S 60.1(7) . . . . ?
C00X C00K C00O C011 -56.1(6) . . . . ?
C00X C013 C019 C01M 1.4(11) . . . . ?
C00X C01C C01K C01M 1.0(11) . . . . ?
C00Y C00P C018 C01O 3.2(10) . . . . ?
C00Y C01A C01Q C016 55.2(8) . . . . ?
C00Y C01A C01Q C01Z -60.9(7) . . . . ?
C00Y C01F C01R C01O 1.7(12) . . . . ?
C00Z N006 N009 Cu02 -167.1(5) . . . . ?
C00Z N006 N009 C01J -2.4(8) . . . . ?
C00Z C01E C01J N009 -0.5(11) . . . . ?
C00Z C01E C023 C01W 76.6(11) . . . . ?
C00Z C01E C023 C01X -48.6(12) . . . . ?
C00Z C01E C023 C025 -164.0(8) . . . . ?
C010 C00G C00N C00M -2.8(9) . . . . ?
C010 C00G C00N C00P -129.6(6) . . . . ?
C010 C00G C00N C016 119.4(7) . . . . ?
C010 C00G C00U C01A -178.4(6) . . . . ?
C010 C00G C00U C01D 0.5(10) . . . . ?
C010 C01L C01N C01D -0.3(12) . . . . ?
C011 N00C C00T O00B 174.8(7) . . . . ?
C011 N00C C00T C00S -9.5(8) . . . . ?
C011 N00C C017 C01T 113.6(7) . . . . ?
C011 N00C C017 C020 -64.1(10) . . . . ?
C011 C00O C00S C00Q 117.3(6) . . . . ?
C011 C00O C00S C00T -1.7(7) . . . . ?
C012 C00M C00N C00G 102.1(8) . . . . ?
C012 C00M C00N C00P -136.2(7) . . . . ?
C012 C00M C00N C016 -15.3(10) . . . . ?
C013 C00Q C00S C00O -55.5(7) . . . . ?
C013 C00Q C00S C00T 60.2(6) . . . . ?
C013 C00Q C00W C00I 53.1(7) . . . . ?
C013 C00Q C00W C015 -125.8(7) . . . . ?
C013 C00X C01C C01K 1.1(10) . . . . ?
C013 C019 C01M C01K 0.7(12) . . . . ?
C014 C00I C00K C00F 1.5(9) . . . . ?
C014 C00I C00K C00O -120.4(7) . . . . ?
C014 C00I C00K C00X 129.1(7) . . . . ?
C014 C00I C00W C00Q 178.5(6) . . . . ?
C014 C00I C00W C015 -2.5(10) . . . . ?
C015 C01B C01I C014 -1.0(12) . . . . ?
C016 C00N C00P C00Y 58.5(7) . . . . ?
C016 C00N C00P C018 -116.2(7) . . . . ?
C016 C01Q C01Z O00L 177.3(10) . . . . ?
C016 C01Q C01Z N01H -5.6(10) . . . . ?
C017 N00C C00T O00B -7.8(11) . . . . ?
C017 N00C C00T C00S 167.9(6) . . . . ?
C017 N00C C011 O004 8.2(11) . . . . ?
C017 N00C C011 C00O -169.1(6) . . . . ?
C017 C01T C01Y C021 2.4(12) . . . . ?
C017 C020 C024 C021 -1.6(14) . . . . ?
C018 C00P C00Y C01A 176.2(6) . . . . ?
C018 C00P C00Y C01F -1.7(10) . . . . ?
C018 C01O C01R C01F -0.1(13) . . . . ?
C01A C00U C01D C01N 178.4(7) . . . . ?
C01A C00Y C01F C01R -178.4(7) . . . . ?
C01A C01Q C01Z O00L -63.7(13) . . . . ?
C01A C01Q C01Z N01H 113.5(8) . . . . ?
C01C C00X C013 C00Q -174.8(6) . . . . ?
C01C C00X C013 C019 -2.3(10) . . . . ?
C01C C01K C01M C019 -1.9(12) . . . . ?
C01D C00U C01A C00Y 128.4(7) . . . . ?
C01D C00U C01A C01Q -118.5(7) . . . . ?
C01E C023 C025 C01S -71.4(10) . . . . ?
C01E C023 C025 C02A 174.6(8) . . . . ?
C01F C00Y C01A C00U -129.6(7) . . . . ?
C01F C00Y C01A C01Q 118.5(7) . . . . ?
N01G C01S C025 C023 -121.9(7) . . . . ?
N01G C01S C025 C02A -2.8(9) . . . . ?
N01G C022 C028 C02F -179.2(9) . . . . ?
N01G C022 C02G C02Q 178.3(11) . . . . ?
N01G C029 C02A C025 -5.4(11) . . . . ?
N01G C029 C02A C027 113.0(9) . . . . ?
N01H C02E C02I C02C 178.2(10) . . . . ?
N01H C02E C02M C02R -176.8(11) . . . . ?
C01J C01E C023 C01W -116.7(11) . . . . ?
C01J C01E C023 C01X 118.2(10) . . . . ?
C01J C01E C023 C025 2.7(14) . . . . ?
C01P C01W C023 C01E 13.8(11) . . . . ?
C01P C01W C023 C01X 141.4(8) . . . . ?
C01P C01W C023 C025 -110.9(9) . . . . ?
C01Q C016 C01V O00H -179.9(9) . . . . ?
C01Q C016 C01V N01H 3.7(9) . . . . ?
C01S N01G C022 C028 120.5(10) . . . . ?
C01S N01G C022 C02G -57.5(12) . . . . ?
C01S N01G C029 O00V -176.9(9) . . . . ?
C01S N01G C029 C02A 3.7(10) . . . . ?
C01S C025 C02A C027 -114.3(8) . . . . ?
C01S C025 C02A C029 4.8(10) . . . . ?
C01T C017 C020 C024 2.2(12) . . . . ?
C01T C01Y C021 C024 -1.8(13) . . . . ?
C01U C01W C023 C01E -176.7(6) . . . . ?
C01U C01W C023 C01X -49.1(9) . . . . ?
C01U C01W C023 C025 58.6(9) . . . . ?
C01U C027 C02A C025 53.1(10) . . . . ?
C01U C027 C02A C029 -63.8(9) . . . . ?
C01V C016 C01Q C01A -117.4(7) . . . . ?
C01V C016 C01Q C01Z 1.1(8) . . . . ?
C01V N01H C01Z O00L -174.3(9) . . . . ?
C01V N01H C01Z C01Q 8.3(11) . . . . ?
C01V N01H C02E C02I 126.5(10) . . . . ?
C01V N01H C02E C02M -55.2(14) . . . . ?
C01W C01P C02H C02B -3.8(14) . . . . ?
C01W C01U C027 C026 52.1(9) . . . . ?
C01W C01U C027 C02A -59.1(9) . . . . ?
C01W C01U C02D C02B -0.1(14) . . . . ?
C01W C023 C025 C01S 53.1(9) . . . . ?
C01W C023 C025 C02A -60.9(10) . . . . ?
C01X C023 C025 C01S 166.2(7) . . . . ?
C01X C023 C025 C02A 52.2(9) . . . . ?
C01X C026 C027 C01U -53.4(11) . . . . ?
C01X C026 C027 C02A 62.1(10) . . . . ?
C01X C026 C02K C02O -6.0(17) . . . . ?
C01X C02J C02N C02O 0.4(19) . . . . ?
C01Y C021 C024 C020 1.4(14) . . . . ?
C01Z N01H C01V O00H 175.8(9) . . . . ?
C01Z N01H C01V C016 -7.5(10) . . . . ?
C01Z N01H C02E C02I -56.4(14) . . . . ?
C01Z N01H C02E C02M 121.8(11) . . . . ?
C020 C017 C01T C01Y -2.6(11) . . . . ?
C022 N01G C01S O00E -2.9(13) . . . . ?
C022 N01G C01S C025 -180.0(7) . . . . ?
C022 N01G C029 O00V 2.6(15) . . . . ?
C022 N01G C029 C02A -176.8(8) . . . . ?
C022 C028 C02F C02L 1.5(15) . . . . ?
C022 C02G C02Q C02L 0(2) . . . . ?
C023 C01E C01J N009 -169.5(9) . . . . ?
C023 C01X C026 C027 1.8(12) . . . . ?
C023 C01X C026 C02K -179.1(10) . . . . ?
C023 C01X C02J C02N -177.6(10) . . . . ?
C023 C025 C02A C027 6.1(11) . . . . ?
C023 C025 C02A C029 125.3(8) . . . . ?
C026 C01X C023 C01E 177.0(8) . . . . ?
C026 C01X C023 C01W 49.3(11) . . . . ?
C026 C01X C023 C025 -60.4(10) . . . . ?
C026 C01X C02J C02N -3.3(16) . . . . ?
C026 C027 C02A C025 -63.9(10) . . . . ?
C026 C027 C02A C029 179.2(8) . . . . ?
C026 C02K C02O C02N 2.8(19) . . . . ?
C027 C01U C01W C01P 170.6(7) . . . . ?
C027 C01U C01W C023 0.2(10) . . . . ?
C027 C01U C02D C02B -172.2(10) . . . . ?
C027 C026 C02K C02O 173.0(10) . . . . ?
C028 C022 C02G C02Q 0.4(17) . . . . ?
C028 C02F C02L C02Q -1.0(19) . . . . ?
C029 N01G C01S O00E 176.6(8) . . . . ?
C029 N01G C01S C025 -0.5(10) . . . . ?
C029 N01G C022 C028 -59.0(12) . . . . ?
C029 N01G C022 C02G 123.0(11) . . . . ?
C02C C02P C02R C02M 1(2) . . . . ?
C02D C01U C01W C01P -2.9(11) . . . . ?
C02D C01U C01W C023 -173.4(8) . . . . ?
C02D C01U C027 C026 -135.5(10) . . . . ?
C02D C01U C027 C02A 113.3(11) . . . . ?
C02D C02B C02H C01P 0.7(15) . . . . ?
C02E N01H C01V O00H -6.8(15) . . . . ?
C02E N01H C01V C016 169.9(9) . . . . ?
C02E N01H C01Z O00L 8.3(16) . . . . ?
C02E N01H C01Z C01Q -169.1(9) . . . . ?
C02E C02M C02R C02P -1.9(19) . . . . ?
C02F C02L C02Q C02G 0(2) . . . . ?
C02G C022 C028 C02F -1.2(15) . . . . ?
C02H C01P C01W C01U 4.9(12) . . . . ?
C02H C01P C01W C023 174.0(8) . . . . ?
C02H C02B C02D C01U 1.3(16) . . . . ?
C02I C02C C02P C02R 0(2) . . . . ?
C02I C02E C02M C02R 1.4(18) . . . . ?
C02J C01X C023 C01E -8.7(13) . . . . ?
C02J C01X C023 C01W -136.4(9) . . . . ?
C02J C01X C023 C025 113.8(10) . . . . ?
C02J C01X C026 C027 -172.9(8) . . . . ?
C02J C01X C026 C02K 6.2(16) . . . . ?
C02J C02N C02O C02K 0(2) . . . . ?
C02K C026 C027 C01U 127.4(11) . . . . ?
C02K C026 C027 C02A -117.0(11) . . . . ?
C02M C02E C02I C02C 0.0(18) . . . . ?
C02P C02C C02I C02E -0.9(19) . . . . ?

_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 1.583
_oxdiff_exptl_absorpt_empirical_full_min 0.782
####################################################################### 
# 
# 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_exp_12679an-cuctc
_database_code_depnum_ccdc_archive 'CCDC 2309536'
loop_
_audit_author_name
_audit_author_address
'ze-miao xiao'
;Jinan University
China
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_audit_creation_date             2023-11-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H33 Cu3 N6'
_chemical_formula_sum            'C51 H33 Cu3 N6'
_chemical_formula_weight         920.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu C N H'
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'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   15.6812(3)
_cell_length_b                   15.6812(3)
_cell_length_c                   27.9464(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5951.3(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    2416
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.1860
_cell_measurement_theta_min      4.5280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82127
_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            'yellowish yellow'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            6211
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.717
_diffrn_reflns_theta_min         3.619
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  15.00   0.50    3.00    --    0.90  82.00-112.00   82
  2  ω     82.00 194.00   0.50    3.00    --  105.10  -7.00-179.00  224
  3  ω    -17.00   8.00   0.50    3.00    --    0.90  82.00-180.00   50
  4  ω    -32.00  34.00   0.50    3.00    --    0.90  82.00 -30.00  132
  5  ω     82.00 128.00   0.50    3.00    --  105.10  82.00-120.00   92
  6  ω    163.00 189.00   0.50    3.00    --  105.10  82.00-120.00   52
  7  ω     16.00 127.00   0.50    3.00    --  105.10 -57.00 120.00  222
;
_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      0.0981524000
_diffrn_orient_matrix_UB_12      0.0003518000
_diffrn_orient_matrix_UB_13      0.0042050000
_diffrn_orient_matrix_UB_21      0.0127042000
_diffrn_orient_matrix_UB_22      0.0105140000
_diffrn_orient_matrix_UB_23      -0.0547291000
_diffrn_orient_matrix_UB_31      0.0554356000
_diffrn_orient_matrix_UB_32      0.1129158000
_diffrn_orient_matrix_UB_33      0.0051469000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                2072
_reflns_number_total             2710
_reflns_odcompleteness_completeness 99.75
_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.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.236
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      1.076
_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)+(0.1428P)²+12.4244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2105
_refine_ls_wR_factor_ref         0.2232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C15(H15), C1(H1), C3(H3), C12(H12), C14(H14), C13(H13),
 C6(H6), C8(H8), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_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 0.79476(4) 0.43755(5) 0.27681(3) 0.0441(3) Uani 1 1 d . . . . .
N1 N 0.7471(3) 0.5245(3) 0.27635(16) 0.0458(9) Uani 1 1 d . . . . .
N2 N 0.6487(3) 0.4919(3) 0.27771(15) 0.0438(9) Uani 1 1 d . . . . .
C17 C 0.7562(3) 0.7607(3) 0.29679(19) 0.0429(10) Uani 1 1 d . . . . .
C11 C 0.8147(3) 0.9031(3) 0.3510(2) 0.0470(11) Uani 1 1 d . . . . .
C10 C 0.8363(3) 0.9631(3) 0.31136(18) 0.0454(11) Uani 1 1 d . . . . .
H10 H 0.866277 1.032116 0.316161 0.054 Uiso 1 1 calc R U . . .
C16 C 0.7727(3) 0.7979(3) 0.34377(19) 0.0458(11) Uani 1 1 d . . . . .
C2 C 0.7277(3) 0.6555(3) 0.28822(19) 0.0437(10) Uani 1 1 d . . . . .
C9 C 0.8160(4) 0.9269(4) 0.2644(2) 0.0495(12) Uani 1 1 d . . . . .
C4 C 0.7738(3) 0.8231(3) 0.25714(19) 0.0456(11) Uani 1 1 d . . . . .
C5 C 0.7544(3) 0.7873(3) 0.20900(19) 0.0495(11) Uani 1 1 d . . . . .
H5 H 0.727065 0.718839 0.203239 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7533(3) 0.7384(3) 0.3849(2) 0.0496(12) Uani 1 1 d . . . . .
H15 H 0.727452 0.669484 0.381428 0.060 Uiso 1 1 calc R U . . .
C1 C 0.7943(3) 0.6222(3) 0.2822(2) 0.0481(11) Uani 1 1 d . . . . .
H1 H 0.863826 0.663298 0.282310 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6368(3) 0.5707(3) 0.28449(19) 0.0479(11) Uani 1 1 d . . . . .
H3 H 0.575143 0.568248 0.286421 0.057 Uiso 1 1 calc R U . . .
C12 C 0.8342(4) 0.9410(4) 0.3979(2) 0.0541(13) Uani 1 1 d . . . . .
H12 H 0.863031 1.009880 0.402856 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7716(4) 0.7793(4) 0.4297(2) 0.0581(13) Uani 1 1 d . . . . .
H14 H 0.755978 0.737564 0.456860 0.070 Uiso 1 1 calc R U . . .
C13 C 0.8121(4) 0.8795(4) 0.4366(2) 0.0590(13) Uani 1 1 d . . . . .
H13 H 0.824628 0.905820 0.468064 0.071 Uiso 1 1 calc R U . . .
C6 C 0.7743(4) 0.8493(4) 0.1714(2) 0.0584(13) Uani 1 1 d . . . . .
H6 H 0.759009 0.823650 0.139803 0.070 Uiso 1 1 calc R U . . .
C8 C 0.8383(4) 0.9896(4) 0.2243(2) 0.0564(13) Uani 1 1 d . . . . .
H8 H 0.867873 1.058617 0.229013 0.068 Uiso 1 1 calc R U . . .
C7 C 0.8180(5) 0.9524(4) 0.1790(2) 0.0637(14) Uani 1 1 d . . . . .
H7 H 0.833034 0.995439 0.152472 0.076 Uiso 1 1 calc R U . . .


_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 N1 1.854(4) . ?
Cu1 N2 1.853(4) 3_665 ?
N1 N2 1.362(5) . ?
N1 C1 1.337(6) . ?
N2 C3 1.351(6) . ?
C17 C16 1.407(7) . ?
C17 C2 1.496(6) . ?
C17 C4 1.412(7) . ?
C11 C10 1.381(7) . ?
C11 C16 1.453(6) . ?
C11 C12 1.409(7) . ?
C10 H10 0.9500 . ?
C10 C9 1.401(7) . ?
C16 C15 1.414(7) . ?
C2 C1 1.392(6) . ?
C2 C3 1.383(6) . ?
C9 C4 1.433(6) . ?
C9 C8 1.414(7) . ?
C4 C5 1.430(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.358(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.371(8) . ?
C1 H1 0.9500 . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.372(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.383(8) . ?
C13 H13 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.421(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.364(8) . ?
C7 H7 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
N2 Cu1 N1 179.45(19) 3_665 . ?
N2 N1 Cu1 121.5(3) . . ?
C1 N1 Cu1 130.3(3) . . ?
C1 N1 N2 107.5(3) . . ?
N1 N2 Cu1 118.1(3) . 2_655 ?
C3 N2 Cu1 133.5(3) . 2_655 ?
C3 N2 N1 108.0(4) . . ?
C16 C17 C2 119.9(4) . . ?
C16 C17 C4 120.9(4) . . ?
C4 C17 C2 119.1(4) . . ?
C10 C11 C16 118.7(5) . . ?
C10 C11 C12 122.1(4) . . ?
C12 C11 C16 119.2(5) . . ?
C11 C10 H10 118.4 . . ?
C11 C10 C9 123.1(4) . . ?
C9 C10 H10 118.4 . . ?
C17 C16 C11 119.0(5) . . ?
C17 C16 C15 123.4(4) . . ?
C15 C16 C11 117.5(5) . . ?
C1 C2 C17 124.5(4) . . ?
C3 C2 C17 131.9(4) . . ?
C3 C2 C1 103.6(4) . . ?
C10 C9 C4 118.4(5) . . ?
C10 C9 C8 122.3(4) . . ?
C8 C9 C4 119.3(5) . . ?
C17 C4 C9 119.7(5) . . ?
C17 C4 C5 122.4(4) . . ?
C5 C4 C9 117.8(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.4 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.7 . . ?
N1 C1 C2 110.8(4) . . ?
N1 C1 H1 124.6 . . ?
C2 C1 H1 124.6 . . ?
N2 C3 C2 110.1(4) . . ?
N2 C3 H3 125.0 . . ?
C2 C3 H3 125.0 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C15 C14 H14 119.1 . . ?
C15 C14 C13 121.9(6) . . ?
C13 C14 H14 119.1 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(5) . . ?
C7 C8 H8 119.5 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?

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 N1 N2 Cu1 -3.2(5) . . . 2_655 ?
Cu1 N1 N2 C3 170.6(4) . . . . ?
Cu1 N1 C1 C2 -168.7(4) . . . . ?
Cu1 N2 C3 C2 171.7(4) 2_655 . . . ?
N1 N2 C3 C2 -0.7(6) . . . . ?
N2 N1 C1 C2 0.8(6) . . . . ?
C17 C16 C15 C14 179.5(4) . . . . ?
C17 C2 C1 N1 178.5(5) . . . . ?
C17 C2 C3 N2 -178.5(5) . . . . ?
C17 C4 C5 C6 -178.3(5) . . . . ?
C11 C10 C9 C4 -2.0(7) . . . . ?
C11 C10 C9 C8 179.7(5) . . . . ?
C11 C16 C15 C14 1.7(7) . . . . ?
C11 C12 C13 C14 1.0(8) . . . . ?
C10 C11 C16 C17 0.6(6) . . . . ?
C10 C11 C16 C15 178.6(4) . . . . ?
C10 C11 C12 C13 -179.9(5) . . . . ?
C10 C9 C4 C17 -1.7(7) . . . . ?
C10 C9 C4 C5 -179.4(4) . . . . ?
C10 C9 C8 C7 179.8(5) . . . . ?
C16 C17 C2 C1 -87.6(6) . . . . ?
C16 C17 C2 C3 92.0(7) . . . . ?
C16 C17 C4 C9 4.9(6) . . . . ?
C16 C17 C4 C5 -177.6(4) . . . . ?
C16 C11 C10 C9 2.5(7) . . . . ?
C16 C11 C12 C13 -1.3(7) . . . . ?
C16 C15 C14 C13 -2.1(8) . . . . ?
C2 C17 C16 C11 170.7(4) . . . . ?
C2 C17 C16 C15 -7.2(6) . . . . ?
C2 C17 C4 C9 -170.2(4) . . . . ?
C2 C17 C4 C5 7.4(6) . . . . ?
C9 C4 C5 C6 -0.7(7) . . . . ?
C9 C8 C7 C6 -0.4(9) . . . . ?
C4 C17 C16 C11 -4.3(6) . . . . ?
C4 C17 C16 C15 177.8(4) . . . . ?
C4 C17 C2 C1 87.5(6) . . . . ?
C4 C17 C2 C3 -92.9(7) . . . . ?
C4 C9 C8 C7 1.6(8) . . . . ?
C4 C5 C6 C7 1.9(8) . . . . ?
C5 C6 C7 C8 -1.4(9) . . . . ?
C15 C14 C13 C12 0.7(8) . . . . ?
C1 N1 N2 Cu1 -173.8(4) . . . 2_655 ?
C1 N1 N2 C3 0.0(6) . . . . ?
C1 C2 C3 N2 1.2(6) . . . . ?
C3 C2 C1 N1 -1.2(6) . . . . ?
C12 C11 C10 C9 -178.9(4) . . . . ?
C12 C11 C16 C17 -178.0(4) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
C8 C9 C4 C17 176.6(5) . . . . ?
C8 C9 C4 C5 -1.1(7) . . . . ?

_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 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.837
