# 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_cu2i2
_database_code_depnum_ccdc_archive 'CCDC 2348356'
loop_
_audit_author_name
_audit_author_address
'Peng Luo'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2024-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cu2I2
_chemical_formula_moiety         '2(C21 H16 Cu F3 I N3 O), C4 H9 O'
_chemical_formula_sum            'C46 H41 Cu2 F6 I2 N6 O3'
_chemical_formula_weight         1220.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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      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                   10.2294(2)
_cell_length_b                   10.4543(3)
_cell_length_c                   24.5965(6)
_cell_angle_alpha                91.397(2)
_cell_angle_beta                 99.952(2)
_cell_angle_gamma                111.107(2)
_cell_volume                     2406.22(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11521
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      73.2060
_cell_measurement_theta_min      3.6350
_shelx_estimated_absorpt_T_max   0.386
_shelx_estimated_absorpt_T_min   0.202
_exptl_absorpt_coefficient_mu    11.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1202
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24032
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.609
_diffrn_reflns_theta_min         3.665
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -27.00   0.50    0.50    --    0.00 -38.00-180.00  118
  2  ω    -28.00  88.00   0.50    0.50    --    0.00  38.00-180.00  232
  3  ω     43.00  87.00   0.50    0.50    --    0.00  82.00  90.00   88
  4  ω    -11.00  21.00   0.50    0.50    --    0.00  82.00  90.00   64
  5  ω    -20.00  88.00   0.50    0.50    --    0.00  77.00 -90.00  216
  6  ω     49.00 122.00   0.50    5.00    --   98.80 -30.00  90.00  146
  7  ω     16.00  96.00   0.50    5.00    --   98.80 -15.00-180.00  160
  8  ω     42.00  69.00   0.50    5.00    --   98.80 -82.00 -90.00   54
  9  ω      9.00 135.00   0.50    5.00    --   98.80 -82.00   0.00  252
 10  ω     83.00 109.00   0.50    5.00    --   98.80 -82.00 -90.00   52
 11  ω     85.00 188.00   0.50    5.00    --   98.80  45.00  90.00  206
 12  ω     54.00 187.00   0.50    5.00    --   98.80  15.00-150.00  266
 13  ω     81.00 107.00   0.50    5.00    --   98.80 -82.00  90.00   52
 14  ω     42.00 132.00   0.50    5.00    --   98.80 -82.00 120.00  180
 15  ω     25.00  51.00   0.50    5.00    --   98.80 -82.00  90.00   52
 16  ω     11.00 123.00   0.50    5.00    --   98.80 -61.00   0.00  224
 17  ω     15.00  64.00   0.50    5.00    --   98.80 -45.00-120.00   98
 18  ω     86.00 112.00   0.50    5.00    --   98.80 -45.00-120.00   52
 19  ω     73.00 166.00   0.50    5.00    --   98.80  45.00 120.00  186
 20  ω     50.00  75.00   0.50    5.00    --   98.80 -82.00-150.00   50
 21  ω     82.00 134.00   0.50    5.00    --   98.80 -82.00-150.00  104
 22  ω     28.00 135.00   0.50    5.00    --   98.80 -82.00-180.00  214
;
_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      0.0155358000
_diffrn_orient_matrix_UB_12      0.0731526000
_diffrn_orient_matrix_UB_13      0.0572160000
_diffrn_orient_matrix_UB_21      -0.0452162000
_diffrn_orient_matrix_UB_22      0.1113879000
_diffrn_orient_matrix_UB_23      -0.0283847000
_diffrn_orient_matrix_UB_31      -0.1574859000
_diffrn_orient_matrix_UB_32      -0.0861167000
_diffrn_orient_matrix_UB_33      0.0007952000
_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                7910
_reflns_number_total             9369
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_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         2.041
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1184P)²+1.2549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00U(H00C,H00D), C00V(H00E,H00F), C00X(H00G,H00H), C01Q(H01B,
 H01K)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00L(H00L), C00O(H00O), C00S(H00S), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C012(H012), C013(H013), C014(H014), C019(H019), C01A(H01A),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01J), C01L(H01L), C01M(H01M), C01O(H01O), C01P(H01P),
 C01R(H01R)
2.c Idealised Me refined as rotating group:
 C01S(H01N,H01Q,H01S), C01T(H01T,H01U,H01V)
;
_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
I001 I 0.92045(4) 0.30224(4) 1.10979(2) 0.04768(13) Uani 1 1 d . . . . .
I002 I 0.70953(4) 1.25312(4) 0.60398(2) 0.04719(13) Uani 1 1 d . . . . .
Cu03 Cu 0.93008(7) 0.37765(7) 1.00938(3) 0.03492(18) Uani 1 1 d . . . . .
Cu04 Cu 0.57765(8) 1.12414(7) 0.50780(3) 0.03754(18) Uani 1 1 d . . . . .
N005 N 0.7278(4) 0.4774(4) 0.93499(16) 0.0319(8) Uani 1 1 d . . . . .
N006 N 0.7804(4) 0.5719(4) 1.01884(16) 0.0304(8) Uani 1 1 d . . . . .
O007 O 0.5107(5) 0.3685(4) 0.78896(16) 0.0534(10) Uani 1 1 d . . . . .
N008 N 1.0544(5) 0.7876(4) 1.03380(17) 0.0359(8) Uani 1 1 d . . . . .
N009 N 0.6898(4) 0.9959(4) 0.42611(17) 0.0356(8) Uani 1 1 d . . . . .
N00A N 0.7359(4) 0.9333(4) 0.50779(17) 0.0349(8) Uani 1 1 d . . . . .
C00B C 0.9691(5) 0.7743(5) 1.0707(2) 0.0335(9) Uani 1 1 d . . . . .
O00C O 0.6355(5) 1.1119(5) 0.26712(17) 0.0630(12) Uani 1 1 d . . . . .
N00D N 0.4825(5) 0.7331(4) 0.53577(18) 0.0406(9) Uani 1 1 d . . . . .
F00E F 0.4637(6) 1.1728(7) 0.2884(2) 0.0929(15) Uani 1 1 d . . . . .
O00F O 0.0261(6) 0.1390(7) 0.7500(2) 0.0777(15) Uani 1 1 d . . . . .
C00G C 0.6421(5) 0.5538(5) 0.93646(19) 0.0321(9) Uani 1 1 d . . . . .
F00H F 0.4665(6) 0.2627(7) 0.70521(19) 0.1071(19) Uani 1 1 d . . . . .
C00I C 0.6064(5) 0.6968(5) 1.0082(2) 0.0371(10) Uani 1 1 d . . . . .
H00I H 0.629562 0.737519 1.045268 0.045 Uiso 1 1 calc R U . . .
C00J C 0.8628(5) 0.6324(5) 1.07357(19) 0.0343(10) Uani 1 1 d . . . . .
H00A H 0.913729 0.573264 1.089474 0.041 Uiso 1 1 calc R U . . .
H00B H 0.797505 0.637554 1.098210 0.041 Uiso 1 1 calc R U . . .
C00K C 0.6749(5) 0.6145(5) 0.9905(2) 0.0319(9) Uani 1 1 d . . . . .
C00L C 0.5023(6) 0.7158(6) 0.9684(2) 0.0413(11) Uani 1 1 d . . . . .
H00L H 0.451799 0.770287 0.978589 0.050 Uiso 1 1 calc R U . . .
C00M C 0.5886(5) 0.2708(5) 0.8695(2) 0.0384(10) Uani 1 1 d . . . . .
F00N F 0.6741(7) 0.3202(8) 0.7536(2) 0.111(2) Uani 1 1 d . . . . .
C00O C 0.5377(5) 0.5749(5) 0.8965(2) 0.0379(10) Uani 1 1 d . . . . .
H00O H 0.514523 0.534981 0.859316 0.045 Uiso 1 1 calc R U . . .
C00P C 0.8092(5) 0.8846(5) 0.4751(2) 0.0363(10) Uani 1 1 d . . . . .
C00Q C 0.7803(5) 0.9253(5) 0.4226(2) 0.0375(10) Uani 1 1 d . . . . .
C00R C 0.6607(5) 0.9999(5) 0.4777(2) 0.0363(10) Uani 1 1 d . . . . .
C00S C 0.9772(6) 0.8863(5) 1.1046(2) 0.0438(12) Uani 1 1 d . . . . .
H00S H 0.916650 0.873985 1.130836 0.053 Uiso 1 1 calc R U . . .
F00T F 0.4305(6) 1.0493(7) 0.2135(2) 0.1108(19) Uani 1 1 d . . . . .
C00U C 0.7272(5) 0.3963(5) 0.8852(2) 0.0377(10) Uani 1 1 d . . . . .
H00C H 0.809160 0.365714 0.892093 0.045 Uiso 1 1 calc R U . . .
H00D H 0.738314 0.454752 0.853916 0.045 Uiso 1 1 calc R U . . .
C00V C 0.6311(6) 1.0551(6) 0.3795(2) 0.0431(11) Uani 1 1 d . . . . .
H00E H 0.555624 1.083893 0.389679 0.052 Uiso 1 1 calc R U . . .
H00F H 0.586918 0.984356 0.347472 0.052 Uiso 1 1 calc R U . . .
C00W C 0.8155(5) 0.4898(5) 0.98491(19) 0.0305(9) Uani 1 1 d . . . . .
C00X C 0.7241(6) 0.8996(5) 0.5640(2) 0.0405(11) Uani 1 1 d . . . . .
H00G H 0.696835 0.968157 0.582918 0.049 Uiso 1 1 calc R U . . .
H00H H 0.818149 0.904392 0.584629 0.049 Uiso 1 1 calc R U . . .
C00Y C 0.5608(6) 0.1641(5) 0.9042(2) 0.0416(11) Uani 1 1 d . . . . .
H00Y H 0.629460 0.168966 0.936363 0.050 Uiso 1 1 calc R U . . .
C00Z C 0.4705(6) 0.6570(6) 0.9143(2) 0.0448(12) Uani 1 1 d . . . . .
H00Z H 0.399517 0.673873 0.888363 0.054 Uiso 1 1 calc R U . . .
F010 F 0.5989(10) 0.4714(7) 0.7221(2) 0.136(3) Uani 1 1 d . . . . .
C011 C 0.9002(6) 0.8122(6) 0.4876(3) 0.0457(12) Uani 1 1 d . . . . .
H011 H 0.920510 0.784823 0.523662 0.055 Uiso 1 1 calc R U . . .
C012 C 1.1447(6) 0.9152(5) 1.0285(2) 0.0415(11) Uani 1 1 d . . . . .
H012 H 1.201593 0.926616 1.000928 0.050 Uiso 1 1 calc R U . . .
C013 C 0.9589(7) 0.7825(7) 0.4445(3) 0.0547(14) Uani 1 1 d . . . . .
H013 H 1.021125 0.733182 0.451169 0.066 Uiso 1 1 calc R U . . .
C014 C 0.8391(6) 0.8949(6) 0.3793(2) 0.0463(12) Uani 1 1 d . . . . .
H014 H 0.818531 0.921967 0.343179 0.056 Uiso 1 1 calc R U . . .
C015 C 0.6147(6) 0.7577(5) 0.5649(2) 0.0373(10) Uani 1 1 d . . . . .
C016 C 0.4861(6) 0.2588(6) 0.8234(2) 0.0417(11) Uani 1 1 d . . . . .
F017 F 0.5620(7) 1.2628(8) 0.2224(3) 0.131(3) Uani 1 1 d . . . . .
C018 C 0.7453(6) 1.1779(6) 0.3631(2) 0.0432(11) Uani 1 1 d . . . . .
C019 C 1.0744(7) 1.0160(6) 1.0998(3) 0.0508(14) Uani 1 1 d . . . . .
H019 H 1.082557 1.093740 1.122893 0.061 Uiso 1 1 calc R U . . .
C01A C 0.4087(9) 0.5053(6) 0.5646(3) 0.0603(17) Uani 1 1 d . . . . .
H01A H 0.334385 0.418506 0.564264 0.072 Uiso 1 1 calc R U . . .
C01B C 0.7459(7) 1.2035(7) 0.3084(3) 0.0534(14) Uani 1 1 d . . . . .
C01C C 1.1584(6) 1.0296(5) 1.0610(3) 0.0485(13) Uani 1 1 d . . . . .
H01C H 1.225520 1.117433 1.056608 0.058 Uiso 1 1 calc R U . . .
C01D C 0.8565(7) 1.2703(6) 0.4025(3) 0.0523(14) Uani 1 1 d . . . . .
H01D H 0.859197 1.257010 0.440670 0.063 Uiso 1 1 calc R U . . .
C01E C 0.9293(7) 0.8231(7) 0.3917(3) 0.0541(14) Uani 1 1 d . . . . .
H01E H 0.972238 0.800835 0.363377 0.065 Uiso 1 1 calc R U . . .
C01F C 0.6484(7) 0.6575(6) 0.5938(2) 0.0498(13) Uani 1 1 d . . . . .
H01F H 0.743054 0.676362 0.613134 0.060 Uiso 1 1 calc R U . . .
C01G C 0.3822(7) 0.6073(6) 0.5353(3) 0.0525(14) Uani 1 1 d . . . . .
H01G H 0.289309 0.587710 0.514030 0.063 Uiso 1 1 calc R U . . .
C01H C 0.4322(7) 0.0498(6) 0.8916(3) 0.0521(14) Uani 1 1 d . . . . .
H01H H 0.414391 -0.023712 0.914704 0.062 Uiso 1 1 calc R U . . .
C01I C 0.3561(6) 0.1482(6) 0.8110(3) 0.0521(14) Uani 1 1 d . . . . .
H01I H 0.286367 0.144566 0.779349 0.062 Uiso 1 1 calc R U . . .
C01J C 0.5427(9) 0.5306(7) 0.5940(3) 0.0619(18) Uani 1 1 d . . . . .
H01J H 0.563007 0.461583 0.614304 0.074 Uiso 1 1 calc R U . . .
C01K C 0.5597(9) 0.3508(9) 0.7429(3) 0.072(2) Uani 1 1 d . . . . .
C01L C 0.3310(7) 0.0449(6) 0.8454(3) 0.0556(15) Uani 1 1 d . . . . .
H01L H 0.242870 -0.031587 0.837442 0.067 Uiso 1 1 calc R U . . .
C01M C 0.9638(8) 1.3819(8) 0.3872(4) 0.071(2) Uani 1 1 d . . . . .
H01M H 1.036847 1.445254 0.414755 0.085 Uiso 1 1 calc R U . . .
C01N C 0.5264(9) 1.1506(10) 0.2484(3) 0.080(2) Uani 1 1 d . . . . .
C01O C 0.9630(9) 1.3995(8) 0.3318(4) 0.081(3) Uani 1 1 d . . . . .
H01O H 1.037723 1.473522 0.321237 0.098 Uiso 1 1 calc R U . . .
C01P C 0.8541(9) 1.3101(8) 0.2911(4) 0.073(2) Uani 1 1 d . . . . .
H01P H 0.853486 1.321255 0.252849 0.088 Uiso 1 1 calc R U . . .
C01Q C 0.0101(13) 0.2684(13) 0.7609(4) 0.093(3) Uani 1 1 d . . . . .
H01B H -0.038010 0.263548 0.792902 0.112 Uiso 1 1 calc R U . . .
H01K H -0.050273 0.286196 0.728263 0.112 Uiso 1 1 calc R U . . .
C01R C -0.1040(11) 0.0265(14) 0.7385(4) 0.096(3) Uani 1 1 d . . . . .
H01R H -0.195525 0.032210 0.735361 0.115 Uiso 1 1 calc R U . . .
C01S C 0.1507(16) 0.3814(13) 0.7731(5) 0.109(4) Uani 1 1 d . . . . .
H01N H 0.189478 0.398450 0.739086 0.163 Uiso 1 1 calc R U . . .
H01Q H 0.215727 0.355950 0.800930 0.163 Uiso 1 1 calc R U . . .
H01S H 0.140531 0.464908 0.787393 0.163 Uiso 1 1 calc R U . . .
C01T C -0.0782(13) -0.0997(14) 0.7320(5) 0.114(4) Uani 1 1 d . . . . .
H01T H -0.038743 -0.101220 0.698545 0.170 Uiso 1 1 calc R U . . .
H01U H -0.168215 -0.178727 0.728790 0.170 Uiso 1 1 calc R U . . .
H01V H -0.010001 -0.104817 0.764441 0.170 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
I001 Cu03 2.6182(8) . ?
I002 Cu04 2.5819(8) . ?
Cu03 Cu03 2.5403(13) 2_767 ?
Cu03 N008 2.074(4) 2_767 ?
Cu03 C00W 1.973(5) . ?
Cu03 C00W 2.445(5) 2_767 ?
Cu04 Cu04 2.4857(14) 2_676 ?
Cu04 N00D 2.065(4) 2_676 ?
Cu04 C00R 2.408(5) 2_676 ?
Cu04 C00R 1.980(5) . ?
N005 C00G 1.385(6) . ?
N005 C00U 1.472(6) . ?
N005 C00W 1.363(6) . ?
N006 C00J 1.451(6) . ?
N006 C00K 1.397(6) . ?
N006 C00W 1.361(6) . ?
O007 C016 1.418(7) . ?
O007 C01K 1.351(9) . ?
N008 C00B 1.341(7) . ?
N008 C012 1.347(7) . ?
N009 C00Q 1.388(6) . ?
N009 C00R 1.355(7) . ?
N009 C00V 1.457(6) . ?
N00A C00P 1.391(6) . ?
N00A C00R 1.356(6) . ?
N00A C00X 1.450(6) . ?
C00B C00J 1.503(7) . ?
C00B C00S 1.388(7) . ?
O00C C01B 1.414(8) . ?
O00C C01N 1.334(10) . ?
N00D C015 1.346(7) . ?
N00D C01G 1.344(7) . ?
F00E C01N 1.323(10) . ?
O00F C01Q 1.445(12) . ?
O00F C01R 1.400(13) . ?
C00G C00K 1.390(7) . ?
C00G C00O 1.405(6) . ?
F00H C01K 1.279(9) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.394(7) . ?
C00I C00L 1.390(7) . ?
C00J H00A 0.9900 . ?
C00J H00B 0.9900 . ?
C00L H00L 0.9500 . ?
C00L C00Z 1.387(8) . ?
C00M C00U 1.525(7) . ?
C00M C00Y 1.397(7) . ?
C00M C016 1.375(7) . ?
F00N C01K 1.307(11) . ?
C00O H00O 0.9500 . ?
C00O C00Z 1.383(8) . ?
C00P C00Q 1.384(7) . ?
C00P C011 1.398(7) . ?
C00Q C014 1.394(8) . ?
C00S H00S 0.9500 . ?
C00S C019 1.386(9) . ?
F00T C01N 1.317(10) . ?
C00U H00C 0.9900 . ?
C00U H00D 0.9900 . ?
C00V H00E 0.9900 . ?
C00V H00F 0.9900 . ?
C00V C018 1.511(8) . ?
C00X H00G 0.9900 . ?
C00X H00H 0.9900 . ?
C00X C015 1.506(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C01H 1.401(9) . ?
C00Z H00Z 0.9500 . ?
F010 C01K 1.323(10) . ?
C011 H011 0.9500 . ?
C011 C013 1.385(9) . ?
C012 H012 0.9500 . ?
C012 C01C 1.373(8) . ?
C013 H013 0.9500 . ?
C013 C01E 1.394(10) . ?
C014 H014 0.9500 . ?
C014 C01E 1.386(9) . ?
C015 C01F 1.391(7) . ?
C016 C01I 1.391(8) . ?
F017 C01N 1.314(10) . ?
C018 C01B 1.380(8) . ?
C018 C01D 1.395(8) . ?
C019 H019 0.9500 . ?
C019 C01C 1.367(9) . ?
C01A H01A 0.9500 . ?
C01A C01G 1.380(9) . ?
C01A C01J 1.363(11) . ?
C01B C01P 1.395(10) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C01M 1.396(10) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C01J 1.378(10) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01L 1.385(10) . ?
C01I H01I 0.9500 . ?
C01I C01L 1.367(10) . ?
C01J H01J 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01O 1.379(12) . ?
C01O H01O 0.9500 . ?
C01O C01P 1.391(12) . ?
C01P H01P 0.9500 . ?
C01Q H01B 0.9900 . ?
C01Q H01K 0.9900 . ?
C01Q C01S 1.471(17) . ?
C01R H01R 0.9500 . ?
C01R C01T 1.446(18) . ?
C01S H01N 0.9800 . ?
C01S H01Q 0.9800 . ?
C01S H01S 0.9800 . ?
C01T H01T 0.9800 . ?
C01T H01U 0.9800 . ?
C01T H01V 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu03 Cu03 I001 122.58(4) 2_767 . ?
N008 Cu03 I001 103.80(12) 2_767 . ?
N008 Cu03 Cu03 120.03(13) 2_767 2_767 ?
N008 Cu03 C00W 90.85(16) 2_767 2_767 ?
C00W Cu03 I001 102.65(11) 2_767 . ?
C00W Cu03 I001 114.95(14) . . ?
C00W Cu03 Cu03 46.57(11) 2_767 2_767 ?
C00W Cu03 Cu03 64.18(14) . 2_767 ?
C00W Cu03 N008 128.76(18) . 2_767 ?
C00W Cu03 C00W 110.75(15) . 2_767 ?
Cu04 Cu04 I002 124.30(5) 2_676 . ?
N00D Cu04 I002 104.42(13) 2_676 . ?
N00D Cu04 Cu04 120.37(13) 2_676 2_676 ?
N00D Cu04 C00R 92.94(18) 2_676 2_676 ?
C00R Cu04 I002 115.66(14) . . ?
C00R Cu04 I002 103.04(12) 2_676 . ?
C00R Cu04 Cu04 47.70(12) 2_676 2_676 ?
C00R Cu04 Cu04 64.10(15) . 2_676 ?
C00R Cu04 N00D 124.91(19) . 2_676 ?
C00R Cu04 C00R 111.80(16) . 2_676 ?
C00G N005 C00U 124.1(4) . . ?
C00W N005 C00G 111.7(4) . . ?
C00W N005 C00U 124.1(4) . . ?
C00K N006 C00J 123.1(4) . . ?
C00W N006 C00J 124.1(4) . . ?
C00W N006 C00K 111.5(4) . . ?
C01K O007 C016 115.9(5) . . ?
C00B N008 Cu03 123.8(3) . 2_767 ?
C00B N008 C012 117.7(4) . . ?
C012 N008 Cu03 118.2(4) . 2_767 ?
C00Q N009 C00V 123.8(4) . . ?
C00R N009 C00Q 111.6(4) . . ?
C00R N009 C00V 124.6(4) . . ?
C00P N00A C00X 124.3(4) . . ?
C00R N00A C00P 110.9(4) . . ?
C00R N00A C00X 124.2(4) . . ?
N008 C00B C00J 116.9(4) . . ?
N008 C00B C00S 121.9(5) . . ?
C00S C00B C00J 121.2(5) . . ?
C01N O00C C01B 116.2(6) . . ?
C015 N00D Cu04 124.5(3) . 2_676 ?
C01G N00D Cu04 117.6(4) . 2_676 ?
C01G N00D C015 117.9(5) . . ?
C01R O00F C01Q 113.3(8) . . ?
N005 C00G C00K 106.2(4) . . ?
N005 C00G C00O 133.1(5) . . ?
C00K C00G C00O 120.7(4) . . ?
C00K C00I H00I 122.0 . . ?
C00L C00I H00I 122.0 . . ?
C00L C00I C00K 116.1(5) . . ?
N006 C00J C00B 110.8(4) . . ?
N006 C00J H00A 109.5 . . ?
N006 C00J H00B 109.5 . . ?
C00B C00J H00A 109.5 . . ?
C00B C00J H00B 109.5 . . ?
H00A C00J H00B 108.1 . . ?
C00G C00K N006 105.8(4) . . ?
C00G C00K C00I 122.7(4) . . ?
C00I C00K N006 131.5(4) . . ?
C00I C00L H00L 119.3 . . ?
C00Z C00L C00I 121.4(5) . . ?
C00Z C00L H00L 119.3 . . ?
C00Y C00M C00U 119.3(5) . . ?
C016 C00M C00U 123.0(5) . . ?
C016 C00M C00Y 117.7(5) . . ?
C00G C00O H00O 121.8 . . ?
C00Z C00O C00G 116.3(5) . . ?
C00Z C00O H00O 121.8 . . ?
N00A C00P C011 131.5(5) . . ?
C00Q C00P N00A 106.6(4) . . ?
C00Q C00P C011 121.9(5) . . ?
N009 C00Q C014 132.5(5) . . ?
C00P C00Q N009 105.7(4) . . ?
C00P C00Q C014 121.8(5) . . ?
Cu04 C00R Cu04 68.20(16) . 2_676 ?
N009 C00R Cu04 126.1(3) . . ?
N009 C00R Cu04 119.6(3) . 2_676 ?
N009 C00R N00A 105.3(4) . . ?
N00A C00R Cu04 126.1(4) . . ?
N00A C00R Cu04 101.8(3) . 2_676 ?
C00B C00S H00S 120.3 . . ?
C019 C00S C00B 119.5(5) . . ?
C019 C00S H00S 120.3 . . ?
N005 C00U C00M 111.1(4) . . ?
N005 C00U H00C 109.4 . . ?
N005 C00U H00D 109.4 . . ?
C00M C00U H00C 109.4 . . ?
C00M C00U H00D 109.4 . . ?
H00C C00U H00D 108.0 . . ?
N009 C00V H00E 109.3 . . ?
N009 C00V H00F 109.3 . . ?
N009 C00V C018 111.5(4) . . ?
H00E C00V H00F 108.0 . . ?
C018 C00V H00E 109.3 . . ?
C018 C00V H00F 109.3 . . ?
Cu03 C00W Cu03 69.25(14) . 2_767 ?
N005 C00W Cu03 116.8(3) . 2_767 ?
N005 C00W Cu03 128.0(3) . . ?
N006 C00W Cu03 101.3(3) . 2_767 ?
N006 C00W Cu03 125.5(3) . . ?
N006 C00W N005 104.7(4) . . ?
N00A C00X H00G 109.3 . . ?
N00A C00X H00H 109.3 . . ?
N00A C00X C015 111.4(4) . . ?
H00G C00X H00H 108.0 . . ?
C015 C00X H00G 109.3 . . ?
C015 C00X H00H 109.3 . . ?
C00M C00Y H00Y 119.8 . . ?
C00M C00Y C01H 120.3(5) . . ?
C01H C00Y H00Y 119.8 . . ?
C00L C00Z H00Z 118.6 . . ?
C00O C00Z C00L 122.8(5) . . ?
C00O C00Z H00Z 118.6 . . ?
C00P C011 H011 121.9 . . ?
C013 C011 C00P 116.2(5) . . ?
C013 C011 H011 121.9 . . ?
N008 C012 H012 118.5 . . ?
N008 C012 C01C 123.1(5) . . ?
C01C C012 H012 118.5 . . ?
C011 C013 H013 119.1 . . ?
C011 C013 C01E 121.9(6) . . ?
C01E C013 H013 119.1 . . ?
C00Q C014 H014 121.8 . . ?
C01E C014 C00Q 116.3(5) . . ?
C01E C014 H014 121.8 . . ?
N00D C015 C00X 116.2(4) . . ?
N00D C015 C01F 121.8(5) . . ?
C01F C015 C00X 121.9(5) . . ?
C00M C016 O007 118.3(5) . . ?
C00M C016 C01I 123.0(5) . . ?
C01I C016 O007 118.6(5) . . ?
C01B C018 C00V 121.7(5) . . ?
C01B C018 C01D 116.5(6) . . ?
C01D C018 C00V 121.8(5) . . ?
C00S C019 H019 120.8 . . ?
C01C C019 C00S 118.4(5) . . ?
C01C C019 H019 120.8 . . ?
C01G C01A H01A 120.4 . . ?
C01J C01A H01A 120.4 . . ?
C01J C01A C01G 119.3(6) . . ?
C018 C01B O00C 118.4(5) . . ?
C018 C01B C01P 123.7(6) . . ?
C01P C01B O00C 117.9(6) . . ?
C012 C01C H01C 120.3 . . ?
C019 C01C C012 119.4(5) . . ?
C019 C01C H01C 120.3 . . ?
C018 C01D H01D 119.1 . . ?
C018 C01D C01M 121.7(6) . . ?
C01M C01D H01D 119.1 . . ?
C013 C01E H01E 119.1 . . ?
C014 C01E C013 121.9(6) . . ?
C014 C01E H01E 119.1 . . ?
C015 C01F H01F 120.4 . . ?
C01J C01F C015 119.2(6) . . ?
C01J C01F H01F 120.4 . . ?
N00D C01G C01A 122.7(6) . . ?
N00D C01G H01G 118.7 . . ?
C01A C01G H01G 118.7 . . ?
C00Y C01H H01H 120.2 . . ?
C01L C01H C00Y 119.6(6) . . ?
C01L C01H H01H 120.2 . . ?
C016 C01I H01I 120.8 . . ?
C01L C01I C016 118.4(6) . . ?
C01L C01I H01I 120.8 . . ?
C01A C01J C01F 119.1(5) . . ?
C01A C01J H01J 120.5 . . ?
C01F C01J H01J 120.5 . . ?
F00H C01K O007 114.2(7) . . ?
F00H C01K F00N 109.5(8) . . ?
F00H C01K F010 107.5(7) . . ?
F00N C01K O007 112.7(6) . . ?
F00N C01K F010 106.2(8) . . ?
F010 C01K O007 106.3(7) . . ?
C01H C01L H01L 119.5 . . ?
C01I C01L C01H 121.0(6) . . ?
C01I C01L H01L 119.5 . . ?
C01D C01M H01M 120.3 . . ?
C01O C01M C01D 119.5(7) . . ?
C01O C01M H01M 120.3 . . ?
F00E C01N O00C 112.5(6) . . ?
F00T C01N O00C 107.7(8) . . ?
F00T C01N F00E 107.4(7) . . ?
F017 C01N O00C 113.8(7) . . ?
F017 C01N F00E 106.9(9) . . ?
F017 C01N F00T 108.4(7) . . ?
C01M C01O H01O 119.6 . . ?
C01M C01O C01P 120.8(7) . . ?
C01P C01O H01O 119.6 . . ?
C01B C01P H01P 121.1 . . ?
C01O C01P C01B 117.7(7) . . ?
C01O C01P H01P 121.1 . . ?
O00F C01Q H01B 109.6 . . ?
O00F C01Q H01K 109.6 . . ?
O00F C01Q C01S 110.2(8) . . ?
H01B C01Q H01K 108.1 . . ?
C01S C01Q H01B 109.6 . . ?
C01S C01Q H01K 109.6 . . ?
O00F C01R H01R 125.1 . . ?
O00F C01R C01T 109.9(9) . . ?
C01T C01R H01R 125.1 . . ?
C01Q C01S H01N 109.5 . . ?
C01Q C01S H01Q 109.5 . . ?
C01Q C01S H01S 109.5 . . ?
H01N C01S H01Q 109.5 . . ?
H01N C01S H01S 109.5 . . ?
H01Q C01S H01S 109.5 . . ?
C01R C01T H01T 109.5 . . ?
C01R C01T H01U 109.5 . . ?
C01R C01T H01V 109.5 . . ?
H01T C01T H01U 109.5 . . ?
H01T C01T H01V 109.5 . . ?
H01U C01T H01V 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu03 N008 C00B C00J -10.2(6) 2_767 . . . ?
Cu03 N008 C00B C00S 170.3(4) 2_767 . . . ?
Cu03 N008 C012 C01C -170.2(4) 2_767 . . . ?
Cu04 N00D C015 C00X -0.9(6) 2_676 . . . ?
Cu04 N00D C015 C01F 179.5(4) 2_676 . . . ?
Cu04 N00D C01G C01A -177.6(5) 2_676 . . . ?
N005 C00G C00K N006 0.5(5) . . . . ?
N005 C00G C00K C00I -178.2(4) . . . . ?
N005 C00G C00O C00Z 178.2(5) . . . . ?
O007 C016 C01I C01L -177.9(5) . . . . ?
N008 C00B C00J N006 -51.3(6) . . . . ?
N008 C00B C00S C019 1.0(8) . . . . ?
N008 C012 C01C C019 -1.9(9) . . . . ?
N009 C00Q C014 C01E 178.7(5) . . . . ?
N009 C00V C018 C01B 142.7(6) . . . . ?
N009 C00V C018 C01D -36.6(7) . . . . ?
N00A C00P C00Q N009 -0.4(5) . . . . ?
N00A C00P C00Q C014 179.1(5) . . . . ?
N00A C00P C011 C013 -178.4(5) . . . . ?
N00A C00X C015 N00D -55.5(6) . . . . ?
N00A C00X C015 C01F 124.2(5) . . . . ?
C00B N008 C012 C01C 3.7(8) . . . . ?
C00B C00S C019 C01C 0.8(9) . . . . ?
O00C C01B C01P C01O -179.6(7) . . . . ?
N00D C015 C01F C01J -1.8(9) . . . . ?
C00G N005 C00U C00M -69.9(6) . . . . ?
C00G N005 C00W Cu03 -109.0(4) . . . 2_767 ?
C00G N005 C00W Cu03 167.3(3) . . . . ?
C00G N005 C00W N006 2.1(5) . . . . ?
C00G C00O C00Z C00L -0.3(8) . . . . ?
C00I C00L C00Z C00O 0.9(8) . . . . ?
C00J N006 C00K C00G 168.2(4) . . . . ?
C00J N006 C00K C00I -13.3(8) . . . . ?
C00J N006 C00W Cu03 25.3(6) . . . . ?
C00J N006 C00W Cu03 -47.1(5) . . . 2_767 ?
C00J N006 C00W N005 -169.0(4) . . . . ?
C00J C00B C00S C019 -178.5(5) . . . . ?
C00K N006 C00J C00B -72.7(6) . . . . ?
C00K N006 C00W Cu03 120.1(3) . . . 2_767 ?
C00K N006 C00W Cu03 -167.5(3) . . . . ?
C00K N006 C00W N005 -1.8(5) . . . . ?
C00K C00G C00O C00Z -0.6(7) . . . . ?
C00K C00I C00L C00Z -0.7(8) . . . . ?
C00L C00I C00K N006 -178.5(5) . . . . ?
C00L C00I C00K C00G -0.2(7) . . . . ?
C00M C00Y C01H C01L -1.6(9) . . . . ?
C00M C016 C01I C01L -1.9(9) . . . . ?
C00O C00G C00K N006 179.5(4) . . . . ?
C00O C00G C00K C00I 0.9(7) . . . . ?
C00P N00A C00R Cu04 -164.4(4) . . . . ?
C00P N00A C00R Cu04 124.1(4) . . . 2_676 ?
C00P N00A C00R N009 -1.4(5) . . . . ?
C00P N00A C00X C015 -77.9(6) . . . . ?
C00P C00Q C014 C01E -0.7(8) . . . . ?
C00P C011 C013 C01E 0.2(9) . . . . ?
C00Q N009 C00R Cu04 -112.4(4) . . . 2_676 ?
C00Q N009 C00R Cu04 164.2(4) . . . . ?
C00Q N009 C00R N00A 1.2(5) . . . . ?
C00Q N009 C00V C018 -70.0(6) . . . . ?
C00Q C00P C011 C013 -0.4(8) . . . . ?
C00Q C014 C01E C013 0.4(9) . . . . ?
C00R N009 C00Q C00P -0.4(6) . . . . ?
C00R N009 C00Q C014 -179.9(5) . . . . ?
C00R N009 C00V C018 111.5(6) . . . . ?
C00R N00A C00P C00Q 1.2(6) . . . . ?
C00R N00A C00P C011 179.4(5) . . . . ?
C00R N00A C00X C015 92.4(6) . . . . ?
C00S C00B C00J N006 128.2(5) . . . . ?
C00S C019 C01C C012 -0.4(9) . . . . ?
C00U N005 C00G C00K -179.9(4) . . . . ?
C00U N005 C00G C00O 1.2(8) . . . . ?
C00U N005 C00W Cu03 69.3(5) . . . 2_767 ?
C00U N005 C00W Cu03 -14.5(7) . . . . ?
C00U N005 C00W N006 -179.7(4) . . . . ?
C00U C00M C00Y C01H 177.9(5) . . . . ?
C00U C00M C016 O007 -0.1(8) . . . . ?
C00U C00M C016 C01I -176.0(5) . . . . ?
C00V N009 C00Q C00P -179.1(5) . . . . ?
C00V N009 C00Q C014 1.5(9) . . . . ?
C00V N009 C00R Cu04 -17.2(7) . . . . ?
C00V N009 C00R Cu04 66.3(6) . . . 2_676 ?
C00V N009 C00R N00A 179.8(4) . . . . ?
C00V C018 C01B O00C 0.4(9) . . . . ?
C00V C018 C01B C01P -175.5(7) . . . . ?
C00V C018 C01D C01M 178.4(6) . . . . ?
C00W N005 C00G C00K -1.6(5) . . . . ?
C00W N005 C00G C00O 179.5(5) . . . . ?
C00W N005 C00U C00M 112.1(5) . . . . ?
C00W N006 C00J C00B 93.0(5) . . . . ?
C00W N006 C00K C00G 0.8(5) . . . . ?
C00W N006 C00K C00I 179.3(5) . . . . ?
C00X N00A C00P C00Q 172.6(5) . . . . ?
C00X N00A C00P C011 -9.3(9) . . . . ?
C00X N00A C00R Cu04 -47.3(5) . . . 2_676 ?
C00X N00A C00R Cu04 24.2(7) . . . . ?
C00X N00A C00R N009 -172.8(4) . . . . ?
C00X C015 C01F C01J 178.5(5) . . . . ?
C00Y C00M C00U N005 -68.2(6) . . . . ?
C00Y C00M C016 O007 177.8(5) . . . . ?
C00Y C00M C016 C01I 1.9(8) . . . . ?
C00Y C01H C01L C01I 1.5(10) . . . . ?
C011 C00P C00Q N009 -178.8(5) . . . . ?
C011 C00P C00Q C014 0.7(8) . . . . ?
C011 C013 C01E C014 -0.2(10) . . . . ?
C012 N008 C00B C00J 176.3(4) . . . . ?
C012 N008 C00B C00S -3.2(7) . . . . ?
C015 N00D C01G C01A 1.9(9) . . . . ?
C015 C01F C01J C01A 1.7(10) . . . . ?
C016 O007 C01K F00H 72.4(9) . . . . ?
C016 O007 C01K F00N -53.4(9) . . . . ?
C016 O007 C01K F010 -169.3(6) . . . . ?
C016 C00M C00U N005 109.7(5) . . . . ?
C016 C00M C00Y C01H -0.1(8) . . . . ?
C016 C01I C01L C01H 0.2(9) . . . . ?
C018 C01B C01P C01O -3.6(12) . . . . ?
C018 C01D C01M C01O -2.0(11) . . . . ?
C01B O00C C01N F00E -57.5(9) . . . . ?
C01B O00C C01N F00T -175.6(6) . . . . ?
C01B O00C C01N F017 64.3(9) . . . . ?
C01B C018 C01D C01M -0.8(9) . . . . ?
C01D C018 C01B O00C 179.7(5) . . . . ?
C01D C018 C01B C01P 3.7(10) . . . . ?
C01D C01M C01O C01P 2.1(13) . . . . ?
C01G N00D C015 C00X 179.7(5) . . . . ?
C01G N00D C015 C01F 0.0(8) . . . . ?
C01G C01A C01J C01F 0.1(11) . . . . ?
C01J C01A C01G N00D -2.0(11) . . . . ?
C01K O007 C016 C00M 99.2(6) . . . . ?
C01K O007 C016 C01I -84.6(7) . . . . ?
C01M C01O C01P C01B 0.6(13) . . . . ?
C01N O00C C01B C018 97.9(7) . . . . ?
C01N O00C C01B C01P -86.0(8) . . . . ?
C01Q O00F C01R C01T -175.8(8) . . . . ?
C01R O00F C01Q C01S 179.5(8) . . . . ?

_olex2_submission_original_sample_id Cu2I2
_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 2.071
_oxdiff_exptl_absorpt_empirical_full_min 0.603
