# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1910018'
loop_
_audit_author_name
_audit_author_address
Liu
;Fuzhou University
China
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 Cu10 I8 N8 O10'
_chemical_formula_weight         2399.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   29.002(3)
_cell_length_b                   17.6197(15)
_cell_length_c                   16.9351(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8654.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    15611
_cell_measurement_theta_min      2.6875
_cell_measurement_theta_max      25.0285

_exptl_crystal_description       square
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_F_000             4440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    5.295
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_T_max  0.364
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14839
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.810
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_full        25.041
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3879
_reflns_number_gt                3252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+39.3439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3879
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.5000 0.04425(5) -0.06275(5) 0.0238(2) Uani 1 2 d S T P . .
Cu2 Cu 0.29134(2) 0.29440(4) 0.22301(4) 0.03387(19) Uani 1 1 d . . . . .
Cu3 Cu 0.23544(2) 0.40183(4) 0.17226(4) 0.02923(18) Uani 1 1 d . . . . .
I1 I 0.21754(2) 0.25603(2) 0.12715(2) 0.02976(12) Uani 1 1 d . . . . .
I2 I 0.32501(2) 0.43608(2) 0.21775(2) 0.03005(12) Uani 1 1 d . . . . .
O1 O 0.45206(15) 0.1017(3) -0.0059(3) 0.0477(12) Uani 1 1 d . . . . .
O2 O 0.45216(15) 0.0266(2) 0.1000(3) 0.0444(11) Uani 1 1 d . . . . .
O1W O 0.5000 0.1137(4) -0.1660(4) 0.062(2) Uani 1 2 d S T P . .
H1WA H 0.4820 0.1516 -0.1691 0.074 Uiso 0.5 1 d R U P . .
H1WB H 0.5180 0.1033 -0.2041 0.074 Uiso 0.5 1 d R U P . .
N1 N 0.33768(16) 0.2255(3) 0.1713(3) 0.0314(11) Uani 1 1 d . . . . .
N2 N 0.23047(15) 0.4634(2) 0.0666(2) 0.0243(10) Uani 1 1 d . . . . .
C1 C 0.3531(2) 0.2401(3) 0.0984(4) 0.0411(15) Uani 1 1 d . . . . .
H1A H 0.3415 0.2820 0.0717 0.049 Uiso 1 1 calc R U . . .
C2 C 0.3533(2) 0.1627(3) 0.2059(3) 0.0332(13) Uani 1 1 d . . . . .
H2A H 0.3417 0.1501 0.2554 0.040 Uiso 1 1 calc R U . . .
C3 C 0.38568(19) 0.1152(3) 0.1724(4) 0.0343(14) Uani 1 1 d . . . . .
H3A H 0.3960 0.0724 0.1994 0.041 Uiso 1 1 calc R U . . .
C4 C 0.40253(18) 0.1320(3) 0.0983(3) 0.0264(12) Uani 1 1 d . . . . .
C5 C 0.3855(2) 0.1958(4) 0.0613(4) 0.0417(15) Uani 1 1 d . . . . .
H5A H 0.3960 0.2088 0.0112 0.050 Uiso 1 1 calc R U . . .
C6 C 0.43840(18) 0.0821(3) 0.0604(3) 0.0294(12) Uani 1 1 d . . . . .
C7 C 0.2574(2) 0.4227(3) 0.0059(3) 0.0390(15) Uani 1 1 d . . . . .
H7A H 0.2483 0.3698 0.0048 0.047 Uiso 1 1 calc R U . . .
H7B H 0.2899 0.4250 0.0190 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2496(3) 0.5416(3) 0.0763(3) 0.0431(16) Uani 1 1 d . . . . .
H8A H 0.2785 0.5394 0.1049 0.052 Uiso 1 1 calc R U . . .
H8B H 0.2282 0.5725 0.1063 0.052 Uiso 1 1 calc R U . . .
C9 C 0.18292(19) 0.4732(4) 0.0366(3) 0.0357(14) Uani 1 1 d . . . . .
H9A H 0.1637 0.4947 0.0778 0.043 Uiso 1 1 calc R U . . .
H9B H 0.1703 0.4242 0.0221 0.043 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 O2 1.970(4) 4 ?
Cu1 O2 1.970(4) 9_655 ?
Cu1 O1 1.971(4) . ?
Cu1 O1 1.971(4) 12_655 ?
Cu1 O1W 2.134(7) . ?
Cu1 Cu1 2.6361(19) 9_655 ?
Cu2 N1 2.012(4) . ?
Cu2 Cu2 2.5662(14) 7_545 ?
Cu2 Cu3 2.6363(10) . ?
Cu2 I1 2.6386(8) 7_545 ?
Cu2 I2 2.6820(8) . ?
Cu2 Cu3 2.7077(9) 7_545 ?
Cu2 I1 2.7702(9) . ?
Cu3 N2 2.098(4) . ?
Cu3 I2 2.6283(8) 7_545 ?
Cu3 Cu2 2.7078(9) 7_545 ?
Cu3 I1 2.7299(8) . ?
Cu3 Cu3 2.7651(13) 7_545 ?
Cu3 I2 2.7759(8) . ?
I1 Cu2 2.6386(8) 7_545 ?
I2 Cu3 2.6283(8) 7_545 ?
O1 C6 1.241(7) . ?
O2 C6 1.251(7) . ?
O2 Cu1 1.970(4) 9_655 ?
N1 C2 1.331(7) . ?
N1 C1 1.339(8) . ?
N2 C7 1.477(7) . ?
N2 C9 1.480(7) . ?
N2 C8 1.493(7) . ?
C1 C5 1.373(8) . ?
C2 C3 1.382(8) . ?
C3 C4 1.379(8) . ?
C4 C5 1.378(8) . ?
C4 C6 1.505(7) . ?
C7 C8 1.543(8) 4_565 ?
C8 C7 1.543(8) 4_565 ?
C9 C9 1.559(11) 4_565 ?

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
O2 Cu1 O2 89.6(3) 4 9_655 ?
O2 Cu1 O1 89.1(2) 4 . ?
O2 Cu1 O1 168.16(19) 9_655 . ?
O2 Cu1 O1 168.16(19) 4 12_655 ?
O2 Cu1 O1 89.1(2) 9_655 12_655 ?
O1 Cu1 O1 89.7(3) . 12_655 ?
O2 Cu1 O1W 95.78(19) 4 . ?
O2 Cu1 O1W 95.78(19) 9_655 . ?
O1 Cu1 O1W 96.06(19) . . ?
O1 Cu1 O1W 96.06(19) 12_655 . ?
O2 Cu1 Cu1 83.30(13) 4 9_655 ?
O2 Cu1 Cu1 83.30(13) 9_655 9_655 ?
O1 Cu1 Cu1 84.86(14) . 9_655 ?
O1 Cu1 Cu1 84.86(14) 12_655 9_655 ?
O1W Cu1 Cu1 178.70(19) . 9_655 ?
N1 Cu2 Cu2 141.18(14) . 7_545 ?
N1 Cu2 Cu3 134.62(14) . . ?
Cu2 Cu2 Cu3 62.71(3) 7_545 . ?
N1 Cu2 I1 109.21(14) . 7_545 ?
Cu2 Cu2 I1 64.29(3) 7_545 7_545 ?
Cu3 Cu2 I1 115.94(3) . 7_545 ?
N1 Cu2 I2 107.71(14) . . ?
Cu2 Cu2 I2 110.613(16) 7_545 . ?
Cu3 Cu2 I2 62.92(2) . . ?
I1 Cu2 I2 107.82(3) 7_545 . ?
N1 Cu2 Cu3 153.98(14) . 7_545 ?
Cu2 Cu2 Cu3 59.91(2) 7_545 7_545 ?
Cu3 Cu2 Cu3 62.30(3) . 7_545 ?
I1 Cu2 Cu3 61.39(2) 7_545 7_545 ?
I2 Cu2 Cu3 58.37(2) . 7_545 ?
N1 Cu2 I1 96.53(14) . . ?
Cu2 Cu2 I1 59.12(3) 7_545 . ?
Cu3 Cu2 I1 60.59(2) . . ?
I1 Cu2 I1 115.19(3) 7_545 . ?
I2 Cu2 I1 119.27(3) . . ?
Cu3 Cu2 I1 109.44(3) 7_545 . ?
N2 Cu3 I2 116.11(12) . 7_545 ?
N2 Cu3 Cu2 133.77(12) . . ?
I2 Cu3 Cu2 110.12(3) 7_545 . ?
N2 Cu3 Cu2 154.25(12) . 7_545 ?
I2 Cu3 Cu2 60.33(2) 7_545 7_545 ?
Cu2 Cu3 Cu2 57.38(3) . 7_545 ?
N2 Cu3 I1 103.59(12) . . ?
I2 Cu3 I1 106.71(3) 7_545 . ?
Cu2 Cu3 I1 62.13(2) . . ?
Cu2 Cu3 I1 58.06(2) 7_545 . ?
N2 Cu3 Cu3 146.44(12) . 7_545 ?
I2 Cu3 Cu3 61.89(3) 7_545 7_545 ?
Cu2 Cu3 Cu3 60.12(2) . 7_545 ?
Cu2 Cu3 Cu3 57.58(2) 7_545 7_545 ?
I1 Cu3 Cu3 108.939(15) . 7_545 ?
N2 Cu3 I2 100.87(12) . . ?
I2 Cu3 I2 112.19(3) 7_545 . ?
Cu2 Cu3 I2 59.35(2) . . ?
Cu2 Cu3 I2 103.80(3) 7_545 . ?
I1 Cu3 I2 117.40(3) . . ?
Cu3 Cu3 I2 56.63(2) 7_545 . ?
Cu2 I1 Cu3 60.55(2) 7_545 . ?
Cu2 I1 Cu2 56.58(3) 7_545 . ?
Cu3 I1 Cu2 57.28(2) . . ?
Cu3 I2 Cu2 61.30(2) 7_545 . ?
Cu3 I2 Cu3 61.48(3) 7_545 . ?
Cu2 I2 Cu3 57.73(2) . . ?
C6 O1 Cu1 121.6(4) . . ?
C6 O2 Cu1 123.3(4) . 9_655 ?
C2 N1 C1 116.9(5) . . ?
C2 N1 Cu2 122.5(4) . . ?
C1 N1 Cu2 120.6(4) . . ?
C7 N2 C9 108.1(4) . . ?
C7 N2 C8 109.1(5) . . ?
C9 N2 C8 106.0(5) . . ?
C7 N2 Cu3 107.9(3) . . ?
C9 N2 Cu3 114.6(3) . . ?
C8 N2 Cu3 111.0(3) . . ?
N1 C1 C5 122.8(6) . . ?
N1 C2 C3 123.6(5) . . ?
C4 C3 C2 119.0(5) . . ?
C5 C4 C3 117.5(5) . . ?
C5 C4 C6 122.1(5) . . ?
C3 C4 C6 120.4(5) . . ?
C1 C5 C4 120.0(6) . . ?
O1 C6 O2 127.0(5) . . ?
O1 C6 C4 116.3(5) . . ?
O2 C6 C4 116.7(5) . . ?
N2 C7 C8 110.6(4) . 4_565 ?
N2 C8 C7 109.4(4) . 4_565 ?
N2 C9 C9 110.1(3) . 4_565 ?

_refine_diff_density_max         3.158
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.140


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.005 -0.010 1662.0 151.4
2 0.500 0.436 -0.017 1662.0 151.4
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1910019'
loop_
_audit_author_name
_audit_author_address
Liu
;Fuzhou University
China
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H80 Cu8 I4 N8 O16'
_chemical_formula_weight         2809.84

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'
Cu Cu -1.9646 0.5888 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   63.596(2)
_cell_length_b                   19.6651(7)
_cell_length_c                   41.5695(14)
_cell_angle_alpha                90
_cell_angle_beta                 130.5710(10)
_cell_angle_gamma                90
_cell_volume                     39490(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    95942
_cell_measurement_theta_min      3.084
_cell_measurement_theta_max      66.77

_exptl_crystal_description       'block '
_exptl_crystal_colour            'green '
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_F_000             11038
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    6.137
_shelx_estimated_absorpt_T_min   0.4009
_shelx_estimated_absorpt_T_max   0.7528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92426
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_max         66.895
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.922
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.922
_reflns_number_total             32917
_reflns_number_gt                27897
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32917
_refine_ls_number_parameters     1333
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_ref         0.3334
_refine_ls_wR_factor_gt          0.3184
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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 0.21032(2) -0.28678(6) 0.19348(4) 0.0482(3) Uani 1 1 d . . . . .
Cu2 Cu 0.24806(3) -0.38464(6) 0.22025(4) 0.0499(3) Uani 1 1 d . . . . .
Cu3 Cu 0.21888(3) -0.38534(5) 0.24531(4) 0.0488(3) Uani 1 1 d . . . . .
Cu4 Cu 0.25850(2) -0.29191(6) 0.27430(4) 0.0523(3) Uani 1 1 d . . . . .
Cu5 Cu 0.26064(2) 0.46360(4) 0.03287(2) 0.0252(2) Uani 1 1 d . . . . .
Cu6 Cu 0.00297(2) 0.29966(5) -0.01299(3) 0.0315(2) Uani 1 1 d . . . . .
Cu7 Cu 0.22459(2) 0.53229(4) -0.03854(2) 0.0246(2) Uani 1 1 d . . . . .
Cu8 Cu -0.02340(2) 0.22897(5) 0.00568(3) 0.0302(2) Uani 1 1 d . . . . .
I1 I 0.21340(2) -0.26142(2) 0.26255(2) 0.04583(16) Uani 1 1 d . . . . .
I2 I 0.27677(2) -0.41832(3) 0.30007(2) 0.05018(17) Uani 1 1 d . . . . .
I3 I 0.25519(2) -0.25903(3) 0.20540(2) 0.05275(17) Uani 1 1 d . . . . .
I4 I 0.19034(2) -0.40978(3) 0.16405(2) 0.05100(17) Uani 1 1 d . . . . .
O1 O 0.00006(10) 0.1499(3) 0.01872(17) 0.0440(11) Uani 1 1 d . . . . .
O2 O 0.02179(11) 0.2104(3) 0.0028(2) 0.0541(14) Uani 1 1 d . . . . .
O3 O -0.04332(10) 0.3170(3) -0.01123(17) 0.0453(11) Uani 1 1 d . . . . .
O4 O -0.02041(11) 0.3778(3) -0.02518(19) 0.0520(13) Uani 1 1 d . . . . .
O5 O 0.26177(10) 0.5487(2) 0.05847(13) 0.0372(10) Uani 1 1 d . . . . .
O6 O 0.23787(10) 0.6122(2) -0.00068(14) 0.0370(10) Uani 1 1 d . . . . .
O7 O 0.19940(8) 0.5101(3) -0.02788(14) 0.0376(10) Uani 1 1 d . . . . .
O8 O 0.22759(9) 0.4379(2) 0.02541(14) 0.0341(9) Uani 1 1 d . . . . .
O9 O 0.28558(9) 0.5034(3) 0.02461(15) 0.0434(11) Uani 1 1 d . . . . .
O10 O 0.21960(10) 0.4389(2) -0.06162(14) 0.0392(10) Uani 1 1 d . . . . .
O11 O 0.25437(9) 0.3862(2) -0.00176(13) 0.0356(10) Uani 1 1 d . . . . .
O12 O 0.25394(9) 0.5458(2) -0.04114(14) 0.0362(10) Uani 1 1 d . . . . .
O13 O -0.02657(10) 0.2677(3) -0.07123(15) 0.0507(13) Uani 1 1 d . . . . .
O14 O -0.04814(10) 0.2050(3) -0.05512(15) 0.0477(12) Uani 1 1 d . . . . .
O15 O 0.00561(11) 0.2627(3) 0.06307(15) 0.0492(13) Uani 1 1 d . . . . .
O16 O 0.02705(12) 0.3231(4) 0.04681(16) 0.0696(19) Uani 1 1 d . . . . .
N1 N 0.29595(11) 0.4219(3) 0.09243(17) 0.0371(12) Uani 1 1 d . . . . .
N2 N 0.19119(11) 0.5753(3) -0.09824(17) 0.0343(11) Uani 1 1 d . . . . .
N4 N 0.25691(15) -0.4520(3) 0.1941(2) 0.0478(15) Uani 1 1 d . . . . .
N5 N 0.28928(14) -0.2262(4) 0.3160(2) 0.0569(17) Uani 1 1 d . . . . .
N6 N 0.18145(15) -0.2165(4) 0.1534(2) 0.0538(16) Uani 1 1 d . . . . .
N7 N -0.04745(11) 0.1809(3) 0.01842(19) 0.0418(13) Uani 1 1 d . . . . .
N8 N 0.03026(11) 0.3416(4) -0.0213(2) 0.0470(15) Uani 1 1 d . . . . .
C2 C 0.20464(13) 0.4668(3) -0.0015(2) 0.0321(13) Uani 1 1 d . . . . .
C3 C 0.23574(13) 0.3903(3) -0.0414(2) 0.0332(13) Uani 1 1 d . . . . .
C4 C -0.03930(14) 0.3685(4) -0.0235(2) 0.0428(15) Uani 1 1 d . . . . .
C5 C 0.2861(3) 0.8572(6) 0.1721(4) 0.084(3) Uani 1 1 d . U . . .
H5 H 0.2938 0.8201 0.1903 0.101 Uiso 1 1 calc R U . . .
C6 C 0.18146(14) 0.4479(4) -0.0023(2) 0.0451(17) Uani 1 1 d . . . . .
C7 C 0.01825(13) 0.1572(4) 0.0157(2) 0.0394(15) Uani 1 1 d . . . . .
C9 C 0.25881(14) 0.6674(3) 0.0648(2) 0.0362(14) Uani 1 1 d . . . . .
C10 C 0.0809(3) 0.5998(8) -0.3314(5) 0.116(5) Uani 1 1 d . U . . .
H10 H 0.0914 0.5616 -0.3259 0.139 Uiso 1 1 calc R U . . .
C10A C 0.02414(17) 0.6980(4) -0.4276(2) 0.053(2) Uani 1 1 d . . . . .
C15 C 0.0688(2) 0.6868(6) -0.3094(3) 0.074(3) Uani 1 1 d . . . . .
H15 H 0.0706 0.7103 -0.2883 0.089 Uiso 1 1 calc R U . . .
C16 C 0.26054(15) -0.5557(4) 0.1511(2) 0.0383(14) Uani 1 1 d . . . . .
C18 C 0.30829(16) 0.4576(4) 0.1280(2) 0.0491(18) Uani 1 1 d . . . . .
H18 H 0.3014 0.5005 0.1261 0.059 Uiso 1 1 calc R U . . .
C19 C 0.0595(3) 0.6180(7) -0.3726(4) 0.097(4) Uani 1 1 d . U . . .
H19 H 0.0549 0.5899 -0.3944 0.116 Uiso 1 1 calc R U . . .
C20 C 0.04782(19) 0.7038(6) -0.3507(3) 0.067(3) Uani 1 1 d . . . . .
H20 H 0.0350 0.7364 -0.3571 0.081 Uiso 1 1 calc R U . . .
C21 C 0.15394(17) -0.2305(5) 0.1278(3) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.1485 -0.2755 0.1249 0.066 Uiso 1 1 calc R U . . .
C22 C 0.25124(19) 0.7305(4) 0.0474(3) 0.0503(18) Uani 1 1 d . . . . .
H22 H 0.2415 0.7355 0.0186 0.060 Uiso 1 1 calc R U . . .
C24 C 0.11990(19) -0.0603(5) 0.0884(3) 0.064(2) Uani 1 1 d . . . . .
H24 H 0.1262 -0.0168 0.0900 0.076 Uiso 1 1 calc R U . . .
C27 C 0.2489(2) -0.4930(5) 0.1327(3) 0.063(2) Uani 1 1 d . . . . .
H27 H 0.2421 -0.4838 0.1054 0.076 Uiso 1 1 calc R U . . .
C28 C 0.13413(19) -0.1819(5) 0.1062(3) 0.061(2) Uani 1 1 d . . . . .
H28 H 0.1156 -0.1946 0.0892 0.073 Uiso 1 1 calc R U . . .
C29 C 0.26941(19) -0.5124(4) 0.2123(3) 0.0508(18) Uani 1 1 d . . . . .
H29 H 0.2769 -0.5194 0.2401 0.061 Uiso 1 1 calc R U . . .
C30 C 0.0452(2) 0.6752(6) -0.3821(3) 0.078(3) Uani 1 1 d . . . . .
C31 C -0.04250(16) 0.1201(5) 0.0357(3) 0.0525(19) Uani 1 1 d . . . . .
H31 H -0.0263 0.0976 0.0461 0.063 Uiso 1 1 calc R U . . .
C32 C 0.34183(17) 0.3722(5) 0.1713(3) 0.060(2) Uani 1 1 d . . . . .
C33 C 0.1684(2) -0.0993(5) 0.1344(4) 0.076(3) Uani 1 1 d . . . . .
H33 H 0.1741 -0.0545 0.1374 0.091 Uiso 1 1 calc R U . . .
C34 C 0.07763(18) 0.0517(5) 0.0412(3) 0.065(3) Uani 1 1 d . . . . .
H34 H 0.0925 0.0570 0.0421 0.078 Uiso 1 1 calc R U . . .
C35 C 0.14053(17) -0.1137(4) 0.1085(3) 0.0526(19) Uani 1 1 d . . . . .
C36 C 0.30768(15) 0.3630(4) 0.0961(2) 0.0470(17) Uani 1 1 d . . . . .
H36 H 0.3000 0.3387 0.0715 0.056 Uiso 1 1 calc R U . . .
C37 C -0.06067(17) 0.0889(5) 0.0387(3) 0.063(2) Uani 1 1 d . . . . .
H37 H -0.0564 0.0464 0.0515 0.075 Uiso 1 1 calc R U . . .
C39 C 0.03692(14) 0.0987(4) 0.0268(2) 0.0447(16) Uani 1 1 d . . . . .
C41 C 0.03281(15) 0.0362(4) 0.0367(3) 0.0506(18) Uani 1 1 d . . . . .
H41 H 0.0177 0.0297 0.0351 0.061 Uiso 1 1 calc R U . . .
C42 C 0.1581(2) 0.5598(5) -0.1727(3) 0.064(2) Uani 1 1 d . . . . .
H42 H 0.1519 0.5338 -0.1962 0.076 Uiso 1 1 calc R U . . .
C44 C -0.07073(18) 0.2110(5) 0.0044(3) 0.061(2) Uani 1 1 d . . . . .
H44 H -0.0745 0.2539 -0.0076 0.073 Uiso 1 1 calc R U . . .
C45 C 0.33060(18) 0.4341(5) 0.1670(3) 0.064(2) Uani 1 1 d . . . . .
H45 H 0.3382 0.4605 0.1909 0.076 Uiso 1 1 calc R U . . .
C47 C 0.37993(19) -0.0843(4) 0.4069(3) 0.057(2) Uani 1 1 d . . . . .
H47 H 0.3858 -0.1271 0.4061 0.068 Uiso 1 1 calc R U . . .
C48 C 0.07518(18) 0.3319(5) -0.0010(3) 0.066(2) Uani 1 1 d . . . . .
H48 H 0.0920 0.3089 0.0145 0.080 Uiso 1 1 calc R U . . .
C49 C 0.05489(16) 0.3127(4) 0.0001(3) 0.055(2) Uani 1 1 d . . . . .
H49 H 0.0588 0.2761 0.0175 0.066 Uiso 1 1 calc R U . . .
C50 C 0.35331(18) -0.0781(4) 0.3897(3) 0.0533(19) Uani 1 1 d . . . . .
H50 H 0.3481 -0.0363 0.3931 0.064 Uiso 1 1 calc R U . . .
C51 C 0.13813(18) 0.4136(6) -0.0037(3) 0.069(3) Uani 1 1 d . . . . .
C52 C 0.2760(2) 0.8469(7) 0.1352(4) 0.091(4) Uani 1 1 d . U . . .
H52 H 0.2707 0.8858 0.1188 0.109 Uiso 1 1 calc R U . . .
C53 C 0.05929(18) 0.1074(5) 0.0288(4) 0.066(3) Uani 1 1 d . . . . .
H53 H 0.0624 0.1493 0.0222 0.079 Uiso 1 1 calc R U . . .
C54 C 0.18106(17) 0.5402(4) -0.1330(2) 0.0499(18) Uani 1 1 d . . . . .
H54 H 0.1900 0.5003 -0.1302 0.060 Uiso 1 1 calc R U . . .
C55 C 0.14410(19) 0.6191(5) -0.1779(2) 0.061(2) Uani 1 1 d . . . . .
C57 C 0.2475(3) -0.4436(4) 0.1553(3) 0.068(3) Uani 1 1 d . . . . .
H57 H 0.2394 -0.4021 0.1422 0.082 Uiso 1 1 calc R U . . .
C58 C 0.18553(17) 0.4033(5) 0.0263(3) 0.060(2) Uani 1 1 d . . . . .
H58 H 0.2028 0.3832 0.0461 0.072 Uiso 1 1 calc R U . . .
C59 C 0.27860(19) 0.7185(5) 0.1312(3) 0.065(3) Uani 1 1 d . . . . .
H59 H 0.2875 0.7142 0.1598 0.078 Uiso 1 1 calc R U . . .
C60 C 0.0871(3) 0.6365(7) -0.2980(3) 0.088(3) Uani 1 1 d . U . . .
C62 C 0.1193(2) 0.6435(6) -0.2197(3) 0.070(3) Uani 1 1 d . . . . .
H62 H 0.1100 0.6810 -0.2207 0.084 Uiso 1 1 calc R U . . .
C63 C 0.16402(19) 0.3871(6) 0.0262(3) 0.070(3) Uani 1 1 d . . . . .
H63 H 0.1674 0.3580 0.0467 0.084 Uiso 1 1 calc R U . . .
C66 C 0.33156(18) -0.1307(4) 0.3660(3) 0.059(2) Uani 1 1 d . . . . .
C68 C 0.18826(19) -0.1510(4) 0.1562(4) 0.073(3) Uani 1 1 d . . . . .
H68 H 0.2069 -0.1394 0.1732 0.087 Uiso 1 1 calc R U . . .
C69 C 0.2846(2) -0.1649(4) 0.3220(4) 0.075(3) Uani 1 1 d . . . . .
H69 H 0.2665 -0.1534 0.3093 0.090 Uiso 1 1 calc R U . . .
C70 C 0.26035(14) -0.6087(3) 0.1258(2) 0.0379(14) Uani 1 1 d . . . . .
H70 H 0.2519 -0.5979 0.0980 0.046 Uiso 1 1 calc R U . . .
C71 C 0.1551(2) 0.6563(5) -0.1425(3) 0.089(4) Uani 1 1 d . . . . .
H71 H 0.1468 0.6970 -0.1446 0.107 Uiso 1 1 calc R U . . .
C72 C 0.27099(16) -0.6696(4) 0.1391(2) 0.0414(15) Uani 1 1 d . . . . .
H72 H 0.2805 -0.6791 0.1675 0.050 Uiso 1 1 calc R U . . .
C74 C -0.08973(19) 0.1836(5) 0.0064(3) 0.069(3) Uani 1 1 d . . . . .
H74 H -0.1055 0.2077 -0.0034 0.082 Uiso 1 1 calc R U . . .
C76 C 0.3651(2) 0.3413(6) 0.2128(3) 0.074(3) Uani 1 1 d . . . . .
H76 H 0.3760 0.3080 0.2141 0.089 Uiso 1 1 calc R U . . .
C77 C 0.1094(3) 0.6152(6) -0.2564(3) 0.091(3) Uani 1 1 d . U . . .
H77 H 0.1185 0.5761 -0.2543 0.109 Uiso 1 1 calc R U . . .
C78 C -0.1059(2) 0.0871(6) 0.0226(4) 0.076(3) Uani 1 1 d . . . . .
H78 H -0.1001 0.0543 0.0430 0.091 Uiso 1 1 calc R U . . .
C81 C 0.30515(19) -0.1153(5) 0.3463(3) 0.069(3) Uani 1 1 d . . . . .
H81 H 0.3005 -0.0719 0.3489 0.083 Uiso 1 1 calc R U . . .
C82 C 0.27331(18) 0.6602(4) 0.1079(2) 0.0527(19) Uani 1 1 d . . . . .
H82 H 0.2793 0.6177 0.1208 0.063 Uiso 1 1 calc R U . . .
C85 C 0.06928(18) 0.3890(7) -0.0272(3) 0.082(4) Uani 1 1 d . . . . .
C86 C 0.3157(2) -0.2405(6) 0.3345(4) 0.086(4) Uani 1 1 d . . . . .
H86 H 0.3197 -0.2833 0.3301 0.103 Uiso 1 1 calc R U . . .
C87 C 0.33019(18) 0.3363(5) 0.1336(3) 0.064(2) Uani 1 1 d . . . . .
H87 H 0.3377 0.2952 0.1344 0.076 Uiso 1 1 calc R U . . .
C88 C 0.0899(2) 0.4144(6) -0.0298(4) 0.082(3) Uani 1 1 d . . . . .
H88 H 0.0842 0.4460 -0.0507 0.098 Uiso 1 1 calc R U . . .
C89 C 0.3701(3) 0.3600(7) 0.2460(3) 0.095(4) Uani 1 1 d . . . . .
H89 H 0.3589 0.3946 0.2427 0.114 Uiso 1 1 calc R U . . .
C90 C 0.1334(2) 0.4572(7) -0.0343(4) 0.088(3) Uani 1 1 d . U . . .
H90 H 0.1159 0.4750 -0.0554 0.106 Uiso 1 1 calc R U . . .
C91 C 0.11673(19) 0.3942(6) -0.0033(3) 0.073(3) Uani 1 1 d . . . . .
H91 H 0.1218 0.3638 0.0179 0.088 Uiso 1 1 calc R U . . .
C94 C 0.02512(18) 0.3939(6) -0.0456(4) 0.077(3) Uani 1 1 d . U . . .
H94 H 0.0083 0.4165 -0.0604 0.092 Uiso 1 1 calc R U . . .
C96 C 0.15572(19) 0.4740(7) -0.0328(4) 0.084(4) Uani 1 1 d . . . . .
H96 H 0.1527 0.5033 -0.0530 0.101 Uiso 1 1 calc R U . . .
C97 C 0.0439(3) 0.4163(7) -0.0500(4) 0.097(4) Uani 1 1 d . U . . .
H97 H 0.0388 0.4510 -0.0691 0.117 Uiso 1 1 calc R U . . .
C99 C 0.27108(18) 0.7827(5) 0.1132(3) 0.061(2) Uani 1 1 d . . . . .
C100 C 0.2575(2) 0.7867(4) 0.0713(3) 0.062(2) Uani 1 1 d . . . . .
H100 H 0.2524 0.8292 0.0584 0.074 Uiso 1 1 calc R U . . .
C101 C 0.27181(18) -0.5634(4) 0.1929(3) 0.0471(17) Uani 1 1 d . . . . .
H101 H 0.2809 -0.6033 0.2075 0.057 Uiso 1 1 calc R U . . .
C102 C -0.08491(17) 0.1207(5) 0.0229(3) 0.058(2) Uani 1 1 d . . . . .
C104 C 0.1787(2) 0.6336(5) -0.1031(3) 0.069(3) Uani 1 1 d . . . . .
H104 H 0.1860 0.6600 -0.0794 0.083 Uiso 1 1 calc R U . . .
C106 C 0.3370(2) -0.1957(5) 0.3594(4) 0.089(4) Uani 1 1 d . . . . .
H106 H 0.3549 -0.2084 0.3720 0.107 Uiso 1 1 calc R U . . .
C107 C -0.13276(19) 0.1020(6) -0.0057(3) 0.070(3) Uani 1 1 d . . . . .
H107 H -0.1380 0.1303 -0.0278 0.083 Uiso 1 1 calc R U . . .
C110 C 0.05054(15) -0.0170(4) 0.0488(3) 0.0507(18) Uani 1 1 d . . . . .
H110 H 0.0472 -0.0588 0.0552 0.061 Uiso 1 1 calc R U . . .
C111 C 0.09352(16) -0.0659(5) 0.0683(3) 0.0532(19) Uani 1 1 d . . . . .
H111 H 0.0866 -0.1098 0.0639 0.064 Uiso 1 1 calc R U . . .
C112 C 0.07332(15) -0.0092(4) 0.0517(3) 0.0492(18) Uani 1 1 d . . . . .
C95 C 0.3920(2) 0.3341(7) 0.2908(3) 0.081(3) Uani 1 1 d . . . . .
C80 C 0.4139(2) 0.2928(7) 0.3021(3) 0.086(4) Uani 1 1 d . . . . .
H80 H 0.4147 0.2784 0.2815 0.103 Uiso 1 1 calc R U . . .
C93 C 0.4344(2) 0.2737(6) 0.3436(3) 0.073(3) Uani 1 1 d . . . . .
H93 H 0.4493 0.2476 0.3514 0.087 Uiso 1 1 calc R U . . .
C67 C 0.43269(15) 0.2937(5) 0.3743(2) 0.0507(18) Uani 1 1 d . . . . .
C12 C 0.45464(14) 0.2714(4) 0.4195(2) 0.0415(16) Uani 1 1 d . . . . .
C98 C 0.3908(2) 0.3514(8) 0.3204(3) 0.100(4) Uani 1 1 d . . . . .
H98 H 0.3760 0.3774 0.3130 0.119 Uiso 1 1 calc R U . . .
C84 C 0.4109(2) 0.3318(6) 0.3618(3) 0.074(3) Uani 1 1 d . . . . .
H84 H 0.4094 0.3451 0.3817 0.089 Uiso 1 1 calc R U . . .
C13 C 0.25205(13) 0.6048(3) 0.0386(2) 0.0318(13) Uani 1 1 d . . . . .
C109 C 0.40052(18) -0.0295(4) 0.4269(3) 0.056(2) Uani 1 1 d . . . . .
C108 C 0.4263(2) -0.0419(4) 0.4388(4) 0.063(2) Uani 1 1 d . . . . .
H108 H 0.4308 -0.0856 0.4365 0.076 Uiso 1 1 calc R U . . .
C64 C 0.44538(19) 0.0106(5) 0.4540(3) 0.062(2) Uani 1 1 d . . . . .
H64 H 0.4619 0.0023 0.4596 0.075 Uiso 1 1 calc R U . . .
C14 C 0.44015(16) 0.0740(4) 0.4607(3) 0.0475(17) Uani 1 1 d . . . . .
C56 C 0.41480(17) 0.0858(4) 0.4500(3) 0.054(2) Uani 1 1 d . . . . .
H56 H 0.4108 0.1293 0.4535 0.065 Uiso 1 1 calc R U . . .
C65 C 0.39560(17) 0.0357(4) 0.4346(3) 0.057(2) Uani 1 1 d . . . . .
H65 H 0.3792 0.0446 0.4292 0.069 Uiso 1 1 calc R U . . .
C73 C 0.26940(15) -0.7242(3) 0.1136(2) 0.0374(14) Uani 1 1 d . . . . .
C17 C 0.28509(18) -0.7829(4) 0.1339(2) 0.0496(18) Uani 1 1 d . . . . .
H17 H 0.2961 -0.7872 0.1631 0.060 Uiso 1 1 calc R U . . .
C75 C 0.25260(15) -0.7204(3) 0.0702(2) 0.0372(14) Uani 1 1 d . . . . .
H75 H 0.2420 -0.6815 0.0565 0.045 Uiso 1 1 calc R U . . .
C26 C 0.28424(16) -0.8350(4) 0.1105(2) 0.0443(16) Uani 1 1 d . . . . .
H26 H 0.2955 -0.8730 0.1243 0.053 Uiso 1 1 calc R U . . .
C25 C 0.26685(13) -0.8307(3) 0.06703(19) 0.0318(12) Uani 1 1 d . . . . .
C1 C 0.25106(14) -0.7724(3) 0.0467(2) 0.0368(14) Uani 1 1 d . . . . .
H1 H 0.2395 -0.7686 0.0174 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2871(2) 0.9238(6) 0.1899(5) 0.086(3) Uani 1 1 d . U . . .
C43 C 0.2944(3) 0.9202(6) 0.2267(6) 0.106(5) Uani 1 1 d . . . . .
H43 H 0.2995 0.8784 0.2404 0.127 Uiso 1 1 calc R U . . .
C46 C 0.2803(2) 0.9938(8) 0.1696(4) 0.092(4) Uani 1 1 d . U . . .
H46 H 0.2751 0.9993 0.1431 0.111 Uiso 1 1 calc R U . . .
C40 C 0.2948(3) 0.9778(5) 0.2466(5) 0.091(4) Uani 1 1 d . . . . .
H40 H 0.2989 0.9721 0.2724 0.109 Uiso 1 1 calc R U . . .
N3 N 0.28963(17) 1.0410(4) 0.2308(3) 0.067(2) Uani 1 1 d . . . . .
C79 C 0.2821(2) 1.0492(6) 0.1921(4) 0.074(3) Uani 1 1 d . . . . .
H79 H 0.2780 1.0925 0.1804 0.088 Uiso 1 1 calc R U . . .
C105 C -0.15512(18) 0.0796(6) -0.0065(3) 0.064(2) Uani 1 1 d . . . . .
C61 C -0.18191(18) 0.0960(6) -0.0409(3) 0.067(3) Uani 1 1 d . . . . .
H61 H -0.1854 0.1195 -0.0634 0.081 Uiso 1 1 calc R U . . .
C92 C -0.15031(18) 0.0424(7) 0.0259(3) 0.078(3) Uani 1 1 d . . . . .
H92 H -0.1324 0.0283 0.0484 0.093 Uiso 1 1 calc R U . . .
C83 C -0.17145(17) 0.0259(6) 0.0255(3) 0.068(3) Uani 1 1 d . . . . .
H83 H -0.1677 0.0025 0.0481 0.082 Uiso 1 1 calc R U . . .
C8 C -0.19878(16) 0.0444(4) -0.0092(3) 0.0488(18) Uani 1 1 d . . . . .
C11 C -0.22151(13) 0.0289(3) -0.0087(2) 0.0354(14) Uani 1 1 d . . . . .
C23 C -0.20357(18) 0.0785(5) -0.0429(3) 0.057(2) Uani 1 1 d . . . . .
H23 H -0.2216 0.0893 -0.0669 0.068 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 N6 2.019(7) . ?
Cu1 I3 2.6169(12) . ?
Cu1 I4 2.6343(13) . ?
Cu1 Cu3 2.6776(15) . ?
Cu1 Cu2 2.6889(15) . ?
Cu1 Cu4 2.7011(18) . ?
Cu1 I1 2.7930(13) . ?
Cu2 N4 2.012(6) . ?
Cu2 Cu4 2.6220(15) . ?
Cu2 I2 2.6274(12) . ?
Cu2 Cu3 2.6543(17) . ?
Cu2 I3 2.6556(13) . ?
Cu2 I4 2.8325(14) . ?
Cu3 N3 2.019(7) 4_535 ?
Cu3 I1 2.6266(12) . ?
Cu3 I4 2.6383(12) . ?
Cu3 Cu4 2.6883(16) . ?
Cu3 I2 2.8732(14) . ?
Cu4 N5 2.024(7) . ?
Cu4 I1 2.6464(13) . ?
Cu4 I2 2.6568(13) . ?
Cu4 I3 2.8073(14) . ?
Cu5 O11 1.950(4) . ?
Cu5 O5 1.960(4) . ?
Cu5 O8 1.980(4) . ?
Cu5 O9 1.988(4) . ?
Cu5 N1 2.147(5) . ?
Cu5 Cu7 2.6536(11) . ?
Cu6 O16 1.946(5) . ?
Cu6 O4 1.961(5) . ?
Cu6 O13 1.967(5) . ?
Cu6 O2 1.981(5) . ?
Cu6 N8 2.141(6) . ?
Cu6 Cu8 2.6534(12) . ?
Cu7 O12 1.957(4) . ?
Cu7 O7 1.968(4) . ?
Cu7 O6 1.982(4) . ?
Cu7 O10 2.000(5) . ?
Cu7 N2 2.128(5) . ?
Cu8 O15 1.952(5) . ?
Cu8 O1 1.972(5) . ?
Cu8 O14 1.978(5) . ?
Cu8 O3 1.984(5) . ?
Cu8 N7 2.137(6) . ?
O1 C7 1.250(8) . ?
O2 C7 1.261(9) . ?
O3 C4 1.235(9) . ?
O4 C4 1.260(9) . ?
O5 C13 1.271(8) . ?
O6 C13 1.260(8) . ?
O7 C2 1.250(8) . ?
O8 C2 1.258(8) . ?
O9 C11 1.250(8) 3 ?
O10 C3 1.246(8) . ?
O11 C3 1.259(8) . ?
O12 C11 1.276(8) 3 ?
O13 C12 1.253(9) 8_455 ?
O14 C12 1.267(9) 8_455 ?
O15 C10A 1.242(9) 6_566 ?
O16 C10A 1.264(10) 6_566 ?
N1 C36 1.332(10) . ?
N1 C18 1.337(10) . ?
N2 C54 1.331(9) . ?
N2 C104 1.333(10) . ?
N4 C57 1.314(11) . ?
N4 C29 1.354(10) . ?
N5 C69 1.303(11) . ?
N5 C86 1.347(12) . ?
N6 C68 1.341(12) . ?
N6 C21 1.359(11) . ?
N7 C31 1.323(10) . ?
N7 C44 1.326(10) . ?
N8 C49 1.325(10) . ?
N8 C94 1.327(11) . ?
C2 C6 1.500(9) . ?
C3 C25 1.518(8) 7_545 ?
C4 C14 1.517(10) 8_455 ?
C5 C52 1.234(16) . ?
C5 C38 1.484(16) . ?
C5 H5 0.9300 . ?
C6 C96 1.360(12) . ?
C6 C58 1.360(11) . ?
C7 C39 1.495(10) . ?
C9 C22 1.358(10) . ?
C9 C82 1.392(10) . ?
C9 C13 1.507(9) . ?
C10 C19 1.371(19) . ?
C10 C60 1.375(18) . ?
C10 H10 0.9300 . ?
C10A O15 1.242(9) 6_565 ?
C10A O16 1.263(10) 6_565 ?
C10A C30 1.509(10) . ?
C15 C60 1.357(15) . ?
C15 C20 1.366(12) . ?
C15 H15 0.9300 . ?
C16 C27 1.384(11) . ?
C16 C101 1.393(10) . ?
C16 C70 1.475(9) . ?
C18 C45 1.366(11) . ?
C18 H18 0.9300 . ?
C19 C30 1.334(16) . ?
C19 H19 0.9300 . ?
C20 C30 1.328(13) . ?
C20 H20 0.9300 . ?
C21 C28 1.355(12) . ?
C21 H21 0.9300 . ?
C22 C100 1.359(11) . ?
C22 H22 0.9300 . ?
C24 C111 1.304(12) . ?
C24 C35 1.447(12) . ?
C24 H24 0.9300 . ?
C27 C57 1.394(11) . ?
C27 H27 0.9300 . ?
C28 C35 1.386(13) . ?
C28 H28 0.9300 . ?
C29 C101 1.356(10) . ?
C29 H29 0.9300 . ?
C31 C37 1.386(11) . ?
C31 H31 0.9300 . ?
C32 C45 1.363(14) . ?
C32 C87 1.412(14) . ?
C32 C76 1.488(11) . ?
C33 C35 1.377(13) . ?
C33 C68 1.400(12) . ?
C33 H33 0.9300 . ?
C34 C112 1.360(12) . ?
C34 C53 1.431(11) . ?
C34 H34 0.9300 . ?
C36 C87 1.362(11) . ?
C36 H36 0.9300 . ?
C37 C102 1.372(13) . ?
C37 H37 0.9300 . ?
C39 C41 1.373(11) . ?
C39 C53 1.381(11) . ?
C41 C110 1.371(11) . ?
C41 H41 0.9300 . ?
C42 C54 1.368(11) . ?
C42 C55 1.397(13) . ?
C42 H42 0.9300 . ?
C44 C74 1.373(11) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C47 C50 1.348(13) . ?
C47 C109 1.466(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.375(11) . ?
C48 C85 1.433(14) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C66 1.478(11) . ?
C50 H50 0.9300 . ?
C51 C63 1.366(13) . ?
C51 C90 1.394(14) . ?
C51 C91 1.425(11) . ?
C52 C99 1.467(13) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C71 1.361(13) . ?
C55 C62 1.474(11) . ?
C57 H57 0.9300 . ?
C58 C63 1.401(11) . ?
C58 H58 0.9300 . ?
C59 C99 1.385(15) . ?
C59 C82 1.394(11) . ?
C59 H59 0.9300 . ?
C60 C77 1.410(15) . ?
C62 C77 1.336(15) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C66 C81 1.340(13) . ?
C66 C106 1.396(14) . ?
C68 H68 0.9300 . ?
C69 C81 1.400(12) . ?
C69 H69 0.9300 . ?
C70 C72 1.308(10) . ?
C70 H70 0.9300 . ?
C71 C104 1.391(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.464(9) . ?
C72 H72 0.9300 . ?
C74 C102 1.349(13) . ?
C74 H74 0.9300 . ?
C76 C89 1.254(16) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 C107 1.330(14) . ?
C78 C102 1.485(11) . ?
C78 H78 0.9300 . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C85 C97 1.342(16) . ?
C85 C88 1.470(11) . ?
C86 C106 1.360(14) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 C91 1.356(14) . ?
C88 H88 0.9300 . ?
C89 C95 1.514(13) . ?
C89 H89 0.9300 . ?
C90 C96 1.416(12) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C94 C97 1.393(13) . ?
C94 H94 0.9300 . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?
C99 C100 1.353(14) . ?
C100 H100 0.9300 . ?
C101 H101 0.9300 . ?
C104 H104 0.9300 . ?
C106 H106 0.9300 . ?
C107 C105 1.468(11) . ?
C107 H107 0.9300 . ?
C110 C112 1.383(11) . ?
C110 H110 0.9300 . ?
C111 C112 1.490(11) . ?
C111 H111 0.9300 . ?
C95 C98 1.327(16) . ?
C95 C80 1.406(15) . ?
C80 C93 1.376(13) . ?
C80 H80 0.9300 . ?
C93 C67 1.406(12) . ?
C93 H93 0.9300 . ?
C67 C84 1.348(13) . ?
C67 C12 1.502(9) . ?
C12 O13 1.253(9) 8_556 ?
C12 O14 1.267(9) 8_556 ?
C98 C84 1.371(13) . ?
C98 H98 0.9300 . ?
C84 H84 0.9300 . ?
C109 C108 1.391(12) . ?
C109 C65 1.405(12) . ?
C108 C64 1.393(12) . ?
C108 H108 0.9300 . ?
C64 C14 1.366(12) . ?
C64 H64 0.9300 . ?
C14 C56 1.385(12) . ?
C14 C4 1.517(10) 8_556 ?
C56 C65 1.363(11) . ?
C56 H56 0.9300 . ?
C65 H65 0.9300 . ?
C73 C75 1.377(10) . ?
C73 C17 1.394(10) . ?
C17 C26 1.389(10) . ?
C17 H17 0.9300 . ?
C75 C1 1.373(9) . ?
C75 H75 0.9300 . ?
C26 C25 1.378(9) . ?
C26 H26 0.9300 . ?
C25 C1 1.391(9) . ?
C25 C3 1.518(8) 7_545 ?
C1 H1 0.9300 . ?
C38 C43 1.28(2) . ?
C38 C46 1.52(2) . ?
C43 C40 1.393(14) . ?
C43 H43 0.9300 . ?
C46 C79 1.392(14) . ?
C46 H46 0.9300 . ?
C40 N3 1.342(15) . ?
C40 H40 0.9300 . ?
N3 C79 1.357(14) . ?
N3 Cu3 2.019(7) 4_565 ?
C79 H79 0.9300 . ?
C105 C61 1.372(13) . ?
C105 C92 1.380(13) . ?
C61 C23 1.369(11) . ?
C61 H61 0.9300 . ?
C92 C83 1.372(11) . ?
C92 H92 0.9300 . ?
C83 C8 1.404(12) . ?
C83 H83 0.9300 . ?
C8 C23 1.398(11) . ?
C8 C11 1.489(9) . ?
C11 O9 1.250(8) 3_445 ?
C11 O12 1.276(8) 3_445 ?
C23 H23 0.9300 . ?

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
N6 Cu1 I3 108.0(2) . . ?
N6 Cu1 I4 109.9(2) . . ?
I3 Cu1 I4 114.62(5) . . ?
N6 Cu1 Cu3 139.4(2) . . ?
I3 Cu1 Cu3 111.87(5) . . ?
I4 Cu1 Cu3 59.55(4) . . ?
N6 Cu1 Cu2 156.9(2) . . ?
I3 Cu1 Cu2 60.05(4) . . ?
I4 Cu1 Cu2 64.29(4) . . ?
Cu3 Cu1 Cu2 59.29(4) . . ?
N6 Cu1 Cu4 137.6(2) . . ?
I3 Cu1 Cu4 63.70(4) . . ?
I4 Cu1 Cu4 110.96(4) . . ?
Cu3 Cu1 Cu4 59.97(4) . . ?
Cu2 Cu1 Cu4 58.22(4) . . ?
N6 Cu1 I1 98.2(2) . . ?
I3 Cu1 I1 115.43(5) . . ?
I4 Cu1 I1 109.36(4) . . ?
Cu3 Cu1 I1 57.34(3) . . ?
Cu2 Cu1 I1 104.80(4) . . ?
Cu4 Cu1 I1 57.56(4) . . ?
N4 Cu2 Cu4 156.5(2) . . ?
N4 Cu2 I2 107.94(19) . . ?
Cu4 Cu2 I2 60.81(4) . . ?
N4 Cu2 Cu3 136.2(2) . . ?
Cu4 Cu2 Cu3 61.26(4) . . ?
I2 Cu2 Cu3 65.91(4) . . ?
N4 Cu2 I3 109.6(2) . . ?
Cu4 Cu2 I3 64.27(4) . . ?
I2 Cu2 I3 116.39(5) . . ?
Cu3 Cu2 I3 111.39(4) . . ?
N4 Cu2 Cu1 137.3(2) . . ?
Cu4 Cu2 Cu1 61.13(4) . . ?
I2 Cu2 Cu1 113.77(5) . . ?
Cu3 Cu2 Cu1 60.14(4) . . ?
I3 Cu2 Cu1 58.63(4) . . ?
N4 Cu2 I4 96.2(2) . . ?
Cu4 Cu2 I4 107.34(5) . . ?
I2 Cu2 I4 117.45(5) . . ?
Cu3 Cu2 I4 57.37(4) . . ?
I3 Cu2 I4 107.23(4) . . ?
Cu1 Cu2 I4 56.92(4) . . ?
N3 Cu3 I1 114.0(3) 4_535 . ?
N3 Cu3 I4 108.5(3) 4_535 . ?
I1 Cu3 I4 114.55(5) . . ?
N3 Cu3 Cu2 132.5(2) 4_535 . ?
I1 Cu3 Cu2 110.68(4) . . ?
I4 Cu3 Cu2 64.71(4) . . ?
N3 Cu3 Cu1 159.4(2) 4_535 . ?
I1 Cu3 Cu1 63.54(4) . . ?
I4 Cu3 Cu1 59.41(4) . . ?
Cu2 Cu3 Cu1 60.57(4) . . ?
N3 Cu3 Cu4 138.0(3) 4_535 . ?
I1 Cu3 Cu4 59.71(4) . . ?
I4 Cu3 Cu4 111.23(5) . . ?
Cu2 Cu3 Cu4 58.78(4) . . ?
Cu1 Cu3 Cu4 60.45(5) . . ?
N3 Cu3 I2 93.6(2) 4_535 . ?
I1 Cu3 I2 108.80(4) . . ?
I4 Cu3 I2 115.68(4) . . ?
Cu2 Cu3 I2 56.59(4) . . ?
Cu1 Cu3 I2 106.63(5) . . ?
Cu4 Cu3 I2 56.95(4) . . ?
N5 Cu4 Cu2 138.0(2) . . ?
N5 Cu4 I1 110.0(2) . . ?
Cu2 Cu4 I1 111.08(5) . . ?
N5 Cu4 I2 109.1(2) . . ?
Cu2 Cu4 I2 59.70(4) . . ?
I1 Cu4 I2 115.06(5) . . ?
N5 Cu4 Cu3 157.4(2) . . ?
Cu2 Cu4 Cu3 59.96(5) . . ?
I1 Cu4 Cu3 58.99(4) . . ?
I2 Cu4 Cu3 65.03(4) . . ?
N5 Cu4 Cu1 136.4(2) . . ?
Cu2 Cu4 Cu1 60.66(4) . . ?
I1 Cu4 Cu1 62.96(4) . . ?
I2 Cu4 Cu1 112.42(4) . . ?
Cu3 Cu4 Cu1 59.58(4) . . ?
N5 Cu4 I3 96.6(2) . . ?
Cu2 Cu4 I3 58.45(4) . . ?
I1 Cu4 I3 113.99(5) . . ?
I2 Cu4 I3 110.48(4) . . ?
Cu3 Cu4 I3 105.88(5) . . ?
Cu1 Cu4 I3 56.69(4) . . ?
O11 Cu5 O5 170.22(19) . . ?
O11 Cu5 O8 89.9(2) . . ?
O5 Cu5 O8 87.9(2) . . ?
O11 Cu5 O9 89.0(2) . . ?
O5 Cu5 O9 90.3(2) . . ?
O8 Cu5 O9 163.32(19) . . ?
O11 Cu5 N1 96.4(2) . . ?
O5 Cu5 N1 93.3(2) . . ?
O8 Cu5 N1 106.89(19) . . ?
O9 Cu5 N1 89.8(2) . . ?
O11 Cu5 Cu7 87.62(13) . . ?
O5 Cu5 Cu7 82.68(13) . . ?
O8 Cu5 Cu7 84.15(13) . . ?
O9 Cu5 Cu7 79.18(14) . . ?
N1 Cu5 Cu7 168.19(16) . . ?
O16 Cu6 O4 88.8(3) . . ?
O16 Cu6 O13 167.5(2) . . ?
O4 Cu6 O13 88.6(3) . . ?
O16 Cu6 O2 89.0(3) . . ?
O4 Cu6 O2 166.6(2) . . ?
O13 Cu6 O2 90.7(3) . . ?
O16 Cu6 N8 93.8(3) . . ?
O4 Cu6 N8 102.4(2) . . ?
O13 Cu6 N8 98.6(2) . . ?
O2 Cu6 N8 90.9(2) . . ?
O16 Cu6 Cu8 82.69(17) . . ?
O4 Cu6 Cu8 88.20(16) . . ?
O13 Cu6 Cu8 85.05(15) . . ?
O2 Cu6 Cu8 78.41(14) . . ?
N8 Cu6 Cu8 168.81(18) . . ?
O12 Cu7 O7 170.93(19) . . ?
O12 Cu7 O6 90.4(2) . . ?
O7 Cu7 O6 89.2(2) . . ?
O12 Cu7 O10 87.6(2) . . ?
O7 Cu7 O10 90.3(2) . . ?
O6 Cu7 O10 164.05(19) . . ?
O12 Cu7 N2 98.4(2) . . ?
O7 Cu7 N2 90.56(19) . . ?
O6 Cu7 N2 101.4(2) . . ?
O10 Cu7 N2 94.6(2) . . ?
O12 Cu7 Cu5 88.25(13) . . ?
O7 Cu7 Cu5 82.70(13) . . ?
O6 Cu7 Cu5 84.44(13) . . ?
O10 Cu7 Cu5 79.69(13) . . ?
N2 Cu7 Cu5 171.06(16) . . ?
O15 Cu8 O1 89.3(2) . . ?
O15 Cu8 O14 167.6(2) . . ?
O1 Cu8 O14 89.6(2) . . ?
O15 Cu8 O3 90.9(2) . . ?
O1 Cu8 O3 168.6(2) . . ?
O14 Cu8 O3 87.8(2) . . ?
O15 Cu8 N7 96.2(2) . . ?
O1 Cu8 N7 96.8(2) . . ?
O14 Cu8 N7 96.2(2) . . ?
O3 Cu8 N7 94.5(2) . . ?
O15 Cu8 Cu6 84.52(16) . . ?
O1 Cu8 Cu6 89.11(14) . . ?
O14 Cu8 Cu6 83.10(15) . . ?
O3 Cu8 Cu6 79.56(14) . . ?
N7 Cu8 Cu6 174.03(17) . . ?
Cu3 I1 Cu4 61.30(4) . . ?
Cu3 I1 Cu1 59.12(3) . . ?
Cu4 I1 Cu1 59.48(4) . . ?
Cu2 I2 Cu4 59.49(4) . . ?
Cu2 I2 Cu3 57.49(4) . . ?
Cu4 I2 Cu3 58.01(3) . . ?
Cu1 I3 Cu2 61.32(4) . . ?
Cu1 I3 Cu4 59.61(4) . . ?
Cu2 I3 Cu4 57.28(3) . . ?
Cu1 I4 Cu3 61.04(3) . . ?
Cu1 I4 Cu2 58.79(3) . . ?
Cu3 I4 Cu2 57.92(4) . . ?
C7 O1 Cu8 117.8(5) . . ?
C7 O2 Cu6 129.8(5) . . ?
C4 O3 Cu8 127.4(5) . . ?
C4 O4 Cu6 117.6(5) . . ?
C13 O5 Cu5 123.9(4) . . ?
C13 O6 Cu7 121.0(4) . . ?
C2 O7 Cu7 123.8(4) . . ?
C2 O8 Cu5 121.5(4) . . ?
C11 O9 Cu5 126.6(4) 3 . ?
C3 O10 Cu7 125.2(4) . . ?
C3 O11 Cu5 118.9(4) . . ?
C11 O12 Cu7 117.6(4) 3 . ?
C12 O13 Cu6 122.1(4) 8_455 . ?
C12 O14 Cu8 123.4(4) 8_455 . ?
C10A O15 Cu8 123.0(5) 6_566 . ?
C10A O16 Cu6 125.0(5) 6_566 . ?
C36 N1 C18 116.6(6) . . ?
C36 N1 Cu5 123.5(5) . . ?
C18 N1 Cu5 119.8(5) . . ?
C54 N2 C104 117.5(6) . . ?
C54 N2 Cu7 118.1(5) . . ?
C104 N2 Cu7 124.3(5) . . ?
C57 N4 C29 115.5(6) . . ?
C57 N4 Cu2 121.1(5) . . ?
C29 N4 Cu2 122.8(5) . . ?
C69 N5 C86 116.0(8) . . ?
C69 N5 Cu4 122.8(6) . . ?
C86 N5 Cu4 120.6(6) . . ?
C68 N6 C21 116.2(7) . . ?
C68 N6 Cu1 121.2(6) . . ?
C21 N6 Cu1 121.7(6) . . ?
C31 N7 C44 116.5(6) . . ?
C31 N7 Cu8 125.3(5) . . ?
C44 N7 Cu8 117.9(5) . . ?
C49 N8 C94 116.2(7) . . ?
C49 N8 Cu6 117.1(5) . . ?
C94 N8 Cu6 126.7(5) . . ?
O7 C2 O8 125.6(6) . . ?
O7 C2 C6 116.9(6) . . ?
O8 C2 C6 117.6(6) . . ?
O10 C3 O11 126.4(6) . . ?
O10 C3 C25 116.9(6) . 7_545 ?
O11 C3 C25 116.7(5) . 7_545 ?
O3 C4 O4 127.0(7) . . ?
O3 C4 C14 116.0(6) . 8_455 ?
O4 C4 C14 116.9(7) . 8_455 ?
C52 C5 C38 125.6(13) . . ?
C52 C5 H5 117.2 . . ?
C38 C5 H5 117.2 . . ?
C96 C6 C58 119.1(7) . . ?
C96 C6 C2 119.9(7) . . ?
C58 C6 C2 121.0(7) . . ?
O1 C7 O2 124.8(6) . . ?
O1 C7 C39 118.8(6) . . ?
O2 C7 C39 116.4(6) . . ?
C22 C9 C82 119.1(7) . . ?
C22 C9 C13 121.9(6) . . ?
C82 C9 C13 119.1(6) . . ?
C19 C10 C60 121.7(13) . . ?
C19 C10 H10 119.1 . . ?
C60 C10 H10 119.2 . . ?
O15 C10A O16 124.8(6) 6_565 6_565 ?
O15 C10A C30 117.8(7) 6_565 . ?
O16 C10A C30 117.4(7) 6_565 . ?
C60 C15 C20 122.1(10) . . ?
C60 C15 H15 119.0 . . ?
C20 C15 H15 119.0 . . ?
C27 C16 C101 116.3(7) . . ?
C27 C16 C70 118.8(6) . . ?
C101 C16 C70 124.9(6) . . ?
N1 C18 C45 123.0(8) . . ?
N1 C18 H18 118.5 . . ?
C45 C18 H18 118.5 . . ?
C30 C19 C10 121.3(12) . . ?
C30 C19 H19 119.3 . . ?
C10 C19 H19 119.4 . . ?
C30 C20 C15 121.9(9) . . ?
C30 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?
C28 C21 N6 123.0(8) . . ?
C28 C21 H21 118.5 . . ?
N6 C21 H21 118.5 . . ?
C9 C22 C100 121.4(8) . . ?
C9 C22 H22 119.3 . . ?
C100 C22 H22 119.3 . . ?
C111 C24 C35 127.9(9) . . ?
C111 C24 H24 116.1 . . ?
C35 C24 H24 116.1 . . ?
C16 C27 C57 119.5(8) . . ?
C16 C27 H27 120.3 . . ?
C57 C27 H27 120.3 . . ?
C21 C28 C35 122.1(8) . . ?
C21 C28 H28 118.9 . . ?
C35 C28 H28 118.9 . . ?
C101 C29 N4 124.5(7) . . ?
C101 C29 H29 117.7 . . ?
N4 C29 H29 117.7 . . ?
C20 C30 C19 116.2(9) . . ?
C20 C30 C10A 123.1(8) . . ?
C19 C30 C10A 120.0(9) . . ?
N7 C31 C37 122.1(8) . . ?
N7 C31 H31 118.9 . . ?
C37 C31 H31 118.9 . . ?
C45 C32 C87 116.8(7) . . ?
C45 C32 C76 123.9(10) . . ?
C87 C32 C76 119.4(9) . . ?
C35 C33 C68 121.2(9) . . ?
C35 C33 H33 119.4 . . ?
C68 C33 H33 119.4 . . ?
C112 C34 C53 120.1(8) . . ?
C112 C34 H34 119.9 . . ?
C53 C34 H34 119.9 . . ?
C33 C35 C28 115.0(8) . . ?
C33 C35 C24 121.6(8) . . ?
C28 C35 C24 123.1(8) . . ?
N1 C36 C87 124.1(8) . . ?
N1 C36 H36 118.0 . . ?
C87 C36 H36 118.0 . . ?
C102 C37 C31 119.8(8) . . ?
C102 C37 H37 120.1 . . ?
C31 C37 H37 120.1 . . ?
C41 C39 C53 118.8(7) . . ?
C41 C39 C7 121.0(6) . . ?
C53 C39 C7 120.2(7) . . ?
C110 C41 C39 121.5(7) . . ?
C110 C41 H41 119.3 . . ?
C39 C41 H41 119.3 . . ?
C54 C42 C55 119.6(8) . . ?
C54 C42 H42 120.2 . . ?
C55 C42 H42 120.2 . . ?
N7 C44 C74 125.0(8) . . ?
N7 C44 H44 117.5 . . ?
C74 C44 H44 117.5 . . ?
C32 C45 C18 120.6(9) . . ?
C32 C45 H45 119.7 . . ?
C18 C45 H45 119.7 . . ?
C50 C47 C109 125.8(8) . . ?
C50 C47 H47 117.1 . . ?
C109 C47 H47 117.1 . . ?
C49 C48 C85 117.0(8) . . ?
C49 C48 H48 121.5 . . ?
C85 C48 H48 121.5 . . ?
N8 C49 C48 125.8(8) . . ?
N8 C49 H49 117.1 . . ?
C48 C49 H49 117.1 . . ?
C47 C50 C66 126.7(8) . . ?
C47 C50 H50 116.7 . . ?
C66 C50 H50 116.7 . . ?
C63 C51 C90 118.7(8) . . ?
C63 C51 C91 118.9(9) . . ?
C90 C51 C91 122.4(9) . . ?
C5 C52 C99 130.0(15) . . ?
C5 C52 H52 115.0 . . ?
C99 C52 H52 115.0 . . ?
C39 C53 C34 119.6(8) . . ?
C39 C53 H53 120.2 . . ?
C34 C53 H53 120.2 . . ?
N2 C54 C42 123.2(7) . . ?
N2 C54 H54 118.4 . . ?
C42 C54 H54 118.4 . . ?
C71 C55 C42 117.1(7) . . ?
C71 C55 C62 120.2(9) . . ?
C42 C55 C62 122.6(8) . . ?
N4 C57 C27 124.3(8) . . ?
N4 C57 H57 117.9 . . ?
C27 C57 H57 117.9 . . ?
C6 C58 C63 120.8(8) . . ?
C6 C58 H58 119.6 . . ?
C63 C58 H58 119.6 . . ?
C99 C59 C82 122.1(8) . . ?
C99 C59 H59 118.9 . . ?
C82 C59 H59 118.9 . . ?
C15 C60 C10 114.4(10) . . ?
C15 C60 C77 126.6(11) . . ?
C10 C60 C77 118.7(11) . . ?
C77 C62 C55 124.0(9) . . ?
C77 C62 H62 118.0 . . ?
C55 C62 H62 118.0 . . ?
C51 C63 C58 120.9(8) . . ?
C51 C63 H63 119.5 . . ?
C58 C63 H63 119.5 . . ?
C81 C66 C106 117.3(8) . . ?
C81 C66 C50 120.4(9) . . ?
C106 C66 C50 122.0(9) . . ?
N6 C68 C33 122.4(9) . . ?
N6 C68 H68 118.8 . . ?
C33 C68 H68 118.8 . . ?
N5 C69 C81 124.2(9) . . ?
N5 C69 H69 117.9 . . ?
C81 C69 H69 117.9 . . ?
C72 C70 C16 125.9(6) . . ?
C72 C70 H70 117.1 . . ?
C16 C70 H70 117.1 . . ?
C55 C71 C104 120.1(8) . . ?
C55 C71 H71 120.0 . . ?
C104 C71 H71 120.0 . . ?
C70 C72 C73 126.5(6) . . ?
C70 C72 H72 116.8 . . ?
C73 C72 H72 116.8 . . ?
C102 C74 C44 118.2(8) . . ?
C102 C74 H74 120.9 . . ?
C44 C74 H74 120.9 . . ?
C89 C76 C32 120.3(11) . . ?
C89 C76 H76 119.9 . . ?
C32 C76 H76 119.9 . . ?
C62 C77 C60 128.8(11) . . ?
C62 C77 H77 115.6 . . ?
C60 C77 H77 115.6 . . ?
C107 C78 C102 122.6(9) . . ?
C107 C78 H78 118.7 . . ?
C102 C78 H78 118.7 . . ?
C66 C81 C69 119.4(9) . . ?
C66 C81 H81 120.3 . . ?
C69 C81 H81 120.3 . . ?
C9 C82 C59 118.1(8) . . ?
C9 C82 H82 121.0 . . ?
C59 C82 H82 121.0 . . ?
C97 C85 C48 116.8(8) . . ?
C97 C85 C88 122.1(10) . . ?
C48 C85 C88 121.0(9) . . ?
N5 C86 C106 123.5(10) . . ?
N5 C86 H86 118.2 . . ?
C106 C86 H86 118.2 . . ?
C36 C87 C32 118.6(9) . . ?
C36 C87 H87 120.7 . . ?
C32 C87 H87 120.7 . . ?
C91 C88 C85 123.6(10) . . ?
C91 C88 H88 118.2 . . ?
C85 C88 H88 118.2 . . ?
C76 C89 C95 128.9(11) . . ?
C76 C89 H89 115.6 . . ?
C95 C89 H89 115.6 . . ?
C51 C90 C96 119.2(10) . . ?
C51 C90 H90 120.4 . . ?
C96 C90 H90 120.4 . . ?
C88 C91 C51 128.3(10) . . ?
C88 C91 H91 115.9 . . ?
C51 C91 H91 115.9 . . ?
N8 C94 C97 122.6(9) . . ?
N8 C94 H94 118.7 . . ?
C97 C94 H94 118.7 . . ?
C6 C96 C90 121.1(9) . . ?
C6 C96 H96 119.4 . . ?
C90 C96 H96 119.4 . . ?
C85 C97 C94 121.3(11) . . ?
C85 C97 H97 119.3 . . ?
C94 C97 H97 119.3 . . ?
C100 C99 C59 117.1(7) . . ?
C100 C99 C52 116.9(10) . . ?
C59 C99 C52 126.0(11) . . ?
C99 C100 C22 122.1(9) . . ?
C99 C100 H100 118.9 . . ?
C22 C100 H100 118.9 . . ?
C29 C101 C16 119.8(7) . . ?
C29 C101 H101 120.1 . . ?
C16 C101 H101 120.1 . . ?
C74 C102 C37 118.4(7) . . ?
C74 C102 C78 119.9(8) . . ?
C37 C102 C78 121.7(9) . . ?
N2 C104 C71 122.4(8) . . ?
N2 C104 H104 118.8 . . ?
C71 C104 H104 118.8 . . ?
C86 C106 C66 119.5(10) . . ?
C86 C106 H106 120.2 . . ?
C66 C106 H106 120.3 . . ?
C78 C107 C105 128.3(9) . . ?
C78 C107 H107 115.8 . . ?
C105 C107 H107 115.8 . . ?
C41 C110 C112 120.8(7) . . ?
C41 C110 H110 119.6 . . ?
C112 C110 H110 119.6 . . ?
C24 C111 C112 126.6(9) . . ?
C24 C111 H111 116.7 . . ?
C112 C111 H111 116.7 . . ?
C34 C112 C110 119.2(7) . . ?
C34 C112 C111 121.0(7) . . ?
C110 C112 C111 119.7(7) . . ?
C98 C95 C80 118.8(9) . . ?
C98 C95 C89 119.6(10) . . ?
C80 C95 C89 121.6(10) . . ?
C93 C80 C95 119.9(10) . . ?
C93 C80 H80 120.0 . . ?
C95 C80 H80 120.0 . . ?
C80 C93 C67 119.7(9) . . ?
C80 C93 H93 120.1 . . ?
C67 C93 H93 120.1 . . ?
C84 C67 C93 118.2(8) . . ?
C84 C67 C12 122.1(8) . . ?
C93 C67 C12 119.6(7) . . ?
O13 C12 O14 126.2(6) 8_556 8_556 ?
O13 C12 C67 119.3(7) 8_556 . ?
O14 C12 C67 114.4(6) 8_556 . ?
C95 C98 C84 121.7(11) . . ?
C95 C98 H98 119.2 . . ?
C84 C98 H98 119.2 . . ?
C67 C84 C98 121.6(10) . . ?
C67 C84 H84 119.2 . . ?
C98 C84 H84 119.2 . . ?
O6 C13 O5 125.2(6) . . ?
O6 C13 C9 118.0(6) . . ?
O5 C13 C9 116.8(5) . . ?
C108 C109 C65 117.7(8) . . ?
C108 C109 C47 119.0(8) . . ?
C65 C109 C47 123.4(8) . . ?
C109 C108 C64 120.6(8) . . ?
C109 C108 H108 119.7 . . ?
C64 C108 H108 119.7 . . ?
C14 C64 C108 120.9(8) . . ?
C14 C64 H64 119.6 . . ?
C108 C64 H64 119.6 . . ?
C64 C14 C56 118.4(7) . . ?
C64 C14 C4 120.9(7) . 8_556 ?
C56 C14 C4 120.6(7) . 8_556 ?
C65 C56 C14 121.9(8) . . ?
C65 C56 H56 119.0 . . ?
C14 C56 H56 119.0 . . ?
C56 C65 C109 120.2(8) . . ?
C56 C65 H65 119.9 . . ?
C109 C65 H65 119.9 . . ?
C75 C73 C17 118.6(6) . . ?
C75 C73 C72 122.4(6) . . ?
C17 C73 C72 119.0(6) . . ?
C26 C17 C73 120.1(7) . . ?
C26 C17 H17 120.0 . . ?
C73 C17 H17 120.0 . . ?
C1 C75 C73 121.8(6) . . ?
C1 C75 H75 119.1 . . ?
C73 C75 H75 119.1 . . ?
C25 C26 C17 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C17 C26 H26 119.8 . . ?
C26 C25 C1 119.5(6) . . ?
C26 C25 C3 120.2(6) . 7_545 ?
C1 C25 C3 120.3(6) . 7_545 ?
C75 C1 C25 119.6(6) . . ?
C75 C1 H1 120.2 . . ?
C25 C1 H1 120.2 . . ?
C43 C38 C5 114.4(12) . . ?
C43 C38 C46 117.5(10) . . ?
C5 C38 C46 128.1(13) . . ?
C38 C43 C40 121.2(15) . . ?
C38 C43 H43 119.4 . . ?
C40 C43 H43 119.4 . . ?
C79 C46 C38 117.8(12) . . ?
C79 C46 H46 121.1 . . ?
C38 C46 H46 121.1 . . ?
N3 C40 C43 123.9(14) . . ?
N3 C40 H40 118.0 . . ?
C43 C40 H40 118.0 . . ?
C40 N3 C79 118.4(9) . . ?
C40 N3 Cu3 118.9(7) . 4_565 ?
C79 N3 Cu3 119.8(7) . 4_565 ?
N3 C79 C46 121.0(12) . . ?
N3 C79 H79 119.5 . . ?
C46 C79 H79 119.5 . . ?
C61 C105 C92 118.6(8) . . ?
C61 C105 C107 118.7(8) . . ?
C92 C105 C107 122.7(8) . . ?
C23 C61 C105 121.5(8) . . ?
C23 C61 H61 119.3 . . ?
C105 C61 H61 119.3 . . ?
C83 C92 C105 121.3(9) . . ?
C83 C92 H92 119.4 . . ?
C105 C92 H92 119.4 . . ?
C92 C83 C8 120.1(8) . . ?
C92 C83 H83 120.0 . . ?
C8 C83 H83 120.0 . . ?
C23 C8 C83 118.0(7) . . ?
C23 C8 C11 122.1(7) . . ?
C83 C8 C11 119.9(7) . . ?
O9 C11 O12 125.9(6) 3_445 3_445 ?
O9 C11 C8 116.3(6) 3_445 . ?
O12 C11 C8 117.7(6) 3_445 . ?
C61 C23 C8 120.4(8) . . ?
C61 C23 H23 119.8 . . ?
C8 C23 H23 119.8 . . ?

_refine_diff_density_max         3.607
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.275

_shelxl_version_number           2014-3


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.123 -0.040 11100.8 2815.4
2 0.500 0.382 0.101 11100.9 2815.5
3 0.250 0.920 0.242 10.5 -0.3
4 0.750 0.420 0.242 10.5 -0.3
5 0.250 0.420 0.258 10.5 -1.0
6 0.750 0.920 0.258 10.5 -1.0
7 0.250 0.080 0.742 10.5 -0.6
8 0.750 0.580 0.742 10.5 -0.6
9 0.250 0.580 0.758 10.5 -1.3
10 0.750 0.080 0.758 10.5 -1.3
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1910020'
loop_
_audit_author_name
_audit_author_address
Liu
;Fuzhou University
China
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 Cu6 I4 N4 O10'
_chemical_formula_weight         1413.34

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'
Cu Cu -1.9646 0.5888 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'

_cell_length_a                   49.2699(9)
_cell_length_b                   49.2699(9)
_cell_length_c                   35.3426(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     74301(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    15567
_cell_measurement_theta_min      21.7455
_cell_measurement_theta_max      46.2005

_exptl_crystal_description       rectangle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.569
_exptl_crystal_F_000             11842
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    6.820
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_T_max  0.441
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48890
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.706
_diffrn_reflns_theta_max         50.513
_diffrn_reflns_theta_full        50.513
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8589
_reflns_number_gt                4727
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1161P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8589
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.2071
_refine_ls_wR_factor_gt          0.1879
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.25956(4) 0.33393(4) 0.04627(3) 0.1164(6) Uani 1 1 d . . . . .
Cu2 Cu 0.28160(4) 0.30202(4) 0.08303(3) 0.1122(6) Uani 1 1 d . . . . .
Cu3 Cu 0.30323(3) 0.14514(3) 0.17192(3) 0.0992(5) Uani 1 1 d . . . . .
I1 I 0.30856(2) 0.32989(2) 0.01912(2) 0.1204(4) Uani 1 1 d . . . . .
I2 I 0.22048(2) 0.28008(2) 0.08370(2) 0.1210(4) Uani 1 1 d . . . . .
O1 O 0.29451(18) 0.17521(19) 0.14664(18) 0.106(2) Uani 1 1 d . . . . .
O1W O 0.25614(18) 0.11029(19) 0.1810(2) 0.155(3) Uani 1 1 d . . . . .
H1WA H 0.2468 0.1102 0.2012 0.186 Uiso 1 1 d R U . . .
H1WB H 0.2465 0.0962 0.1643 0.186 Uiso 1 1 d R U . . .
O2 O 0.3214(2) 0.12228(16) 0.19584(15) 0.100(2) Uani 1 1 d . . . . .
O3 O 0.30973(19) 0.16868(19) 0.21986(15) 0.105(2) Uani 1 1 d . . . . .
O4 O 0.3069(2) 0.12939(19) 0.12349(18) 0.122(3) Uani 1 1 d . . . . .
N1 N 0.2356(2) 0.3333(3) -0.0010(2) 0.112(3) Uani 1 1 d . . . . .
N2 N 0.2894(4) 0.2677(4) 0.0942(3) 0.155(5) Uani 1 1 d . . . . .
C1 C 0.2205(3) 0.3077(3) -0.0205(3) 0.141(5) Uani 1 1 d . . . . .
H1 H 0.2186 0.2893 -0.0107 0.169 Uiso 1 1 calc R U . . .
C2 C 0.2355(3) 0.3582(3) -0.0134(3) 0.135(4) Uani 1 1 d . . . . .
H2 H 0.2450 0.3761 0.0015 0.162 Uiso 1 1 calc R U . . .
C3 C 0.2782(4) 0.2174(3) 0.1206(3) 0.134(4) Uani 1 1 d . . . . .
H3 H 0.2632 0.1980 0.1301 0.161 Uiso 1 1 calc R U . . .
C4 C 0.3304(3) 0.2529(4) 0.1031(3) 0.140(5) Uani 1 1 d . . . . .
H4 H 0.3516 0.2594 0.1002 0.168 Uiso 1 1 calc R U . . .
C5 C 0.2691(3) 0.2389(3) 0.1082(4) 0.131(5) Uani 1 1 d . . . . .
H5 H 0.2480 0.2331 0.1098 0.157 Uiso 1 1 calc R U . . .
C6 C 0.3089(4) 0.2247(4) 0.1186(3) 0.115(4) Uani 1 1 d . . . . .
C7 C 0.3165(3) 0.2014(3) 0.1355(2) 0.087(3) Uani 1 1 d . . . . .
C8 C 0.2068(3) 0.3329(4) -0.0672(2) 0.102(3) Uani 1 1 d . . . . .
C9 C 0.2222(3) 0.3599(3) -0.0477(3) 0.118(4) Uani 1 1 d . . . . .
H9 H 0.2238 0.3784 -0.0565 0.141 Uiso 1 1 calc R U . . .
C10 C 0.2067(3) 0.3067(3) -0.0563(3) 0.138(4) Uani 1 1 d . . . . .
H10 H 0.1981 0.2888 -0.0714 0.166 Uiso 1 1 calc R U . . .
C11 C 0.3159(5) 0.2720(3) 0.0912(3) 0.149(5) Uani 1 1 d . . . . .
H11 H 0.3298 0.2907 0.0792 0.179 Uiso 1 1 calc R U . . .
C12 C 0.3323(3) 0.1406(3) 0.1054(3) 0.100(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.036(8) . ?
Cu1 Cu1 2.621(2) 18_554 ?
Cu1 Cu2 2.639(2) 18_554 ?
Cu1 Cu2 2.654(2) . ?
Cu1 I2 2.6623(18) 18_554 ?
Cu1 I1 2.6961(17) . ?
Cu1 I2 2.7181(17) . ?
Cu2 N2 1.952(15) . ?
Cu2 I1 2.6322(14) . ?
Cu2 Cu1 2.639(2) 18_554 ?
Cu2 I2 2.6423(18) . ?
Cu2 Cu2 2.672(3) 18_554 ?
Cu2 I1 2.7946(16) 18_554 ?
Cu3 O4 1.925(7) . ?
Cu3 O2 1.949(7) . ?
Cu3 O1 1.953(7) . ?
Cu3 O3 1.987(7) . ?
Cu3 O1W 2.109(8) . ?
Cu3 Cu3 2.673(3) 25 ?
I1 Cu2 2.7946(16) 18_554 ?
I2 Cu1 2.6624(18) 18_554 ?
O1 C7 1.265(12) . ?
O1W H1WA 0.8496 . ?
O1W H1WB 0.8506 . ?
O2 C7 1.248(11) 25 ?
O3 C12 1.235(12) 25 ?
O4 C12 1.258(12) . ?
N1 C1 1.298(13) . ?
N1 C2 1.302(13) . ?
N2 C11 1.222(17) . ?
N2 C5 1.354(16) . ?
C1 C10 1.426(15) . ?
C1 H1 0.9300 . ?
C2 C9 1.401(14) . ?
C2 H2 0.9300 . ?
C3 C6 1.370(14) . ?
C3 C5 1.414(16) . ?
C3 H3 0.9300 . ?
C4 C6 1.372(15) . ?
C4 C11 1.499(18) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.497(16) . ?
C7 O2 1.248(11) 25 ?
C8 C9 1.342(13) . ?
C8 C10 1.345(14) . ?
C8 C12 1.536(14) 21 ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 O3 1.235(11) 25 ?
C12 C8 1.537(14) 20 ?

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
N1 Cu1 Cu1 145.0(3) . 18_554 ?
N1 Cu1 Cu2 145.3(3) . 18_554 ?
Cu1 Cu1 Cu2 60.61(5) 18_554 18_554 ?
N1 Cu1 Cu2 143.0(4) . . ?
Cu1 Cu1 Cu2 60.03(5) 18_554 . ?
Cu2 Cu1 Cu2 60.63(8) 18_554 . ?
N1 Cu1 I2 106.3(4) . 18_554 ?
Cu1 Cu1 I2 61.93(6) 18_554 18_554 ?
Cu2 Cu1 I2 59.78(5) 18_554 18_554 ?
Cu2 Cu1 I2 110.67(6) . 18_554 ?
N1 Cu1 I1 104.0(3) . . ?
Cu1 Cu1 I1 110.76(3) 18_554 . ?
Cu2 Cu1 I1 63.16(5) 18_554 . ?
Cu2 Cu1 I1 58.93(5) . . ?
I2 Cu1 I1 115.90(6) 18_554 . ?
N1 Cu1 I2 105.2(3) . . ?
Cu1 Cu1 I2 59.80(6) 18_554 . ?
Cu2 Cu1 I2 109.42(5) 18_554 . ?
Cu2 Cu1 I2 58.91(5) . . ?
I2 Cu1 I2 115.26(5) 18_554 . ?
I1 Cu1 I2 108.94(6) . . ?
N2 Cu2 I1 111.1(4) . . ?
N2 Cu2 Cu1 135.8(3) . 18_554 ?
I1 Cu2 Cu1 112.21(6) . 18_554 ?
N2 Cu2 I2 108.7(5) . . ?
I1 Cu2 I2 113.31(5) . . ?
Cu1 Cu2 I2 60.55(5) 18_554 . ?
N2 Cu2 Cu1 158.1(4) . . ?
I1 Cu2 Cu1 61.32(4) . . ?
Cu1 Cu2 Cu1 59.34(6) 18_554 . ?
I2 Cu2 Cu1 61.75(5) . . ?
N2 Cu2 Cu2 138.5(5) . 18_554 ?
I1 Cu2 Cu2 63.58(5) . 18_554 ?
Cu1 Cu2 Cu2 59.96(6) 18_554 18_554 ?
I2 Cu2 Cu2 110.75(4) . 18_554 ?
Cu1 Cu2 Cu2 59.41(5) . 18_554 ?
N2 Cu2 I1 95.1(4) . 18_554 ?
I1 Cu2 I1 113.85(6) . 18_554 ?
Cu1 Cu2 I1 59.40(5) 18_554 18_554 ?
I2 Cu2 I1 113.29(5) . 18_554 ?
Cu1 Cu2 I1 106.80(6) . 18_554 ?
Cu2 Cu2 I1 57.51(5) 18_554 18_554 ?
O4 Cu3 O2 89.4(3) . . ?
O4 Cu3 O1 90.0(3) . . ?
O2 Cu3 O1 167.5(3) . . ?
O4 Cu3 O3 166.8(3) . . ?
O2 Cu3 O3 88.9(3) . . ?
O1 Cu3 O3 88.8(3) . . ?
O4 Cu3 O1W 95.4(3) . . ?
O2 Cu3 O1W 95.8(3) . . ?
O1 Cu3 O1W 96.7(3) . . ?
O3 Cu3 O1W 97.9(3) . . ?
O4 Cu3 Cu3 84.6(3) . 25 ?
O2 Cu3 Cu3 82.5(2) . 25 ?
O1 Cu3 Cu3 85.0(2) . 25 ?
O3 Cu3 Cu3 82.2(2) . 25 ?
O1W Cu3 Cu3 178.3(2) . 25 ?
Cu2 I1 Cu1 59.75(4) . . ?
Cu2 I1 Cu2 58.91(6) . 18_554 ?
Cu1 I1 Cu2 57.43(4) . 18_554 ?
Cu2 I2 Cu1 59.67(5) . 18_554 ?
Cu2 I2 Cu1 59.35(4) . . ?
Cu1 I2 Cu1 58.28(4) 18_554 . ?
C7 O1 Cu3 121.1(8) . . ?
Cu3 O1W H1WA 120.2 . . ?
Cu3 O1W H1WB 119.7 . . ?
H1WA O1W H1WB 120.1 . . ?
C7 O2 Cu3 124.5(8) 25 . ?
C12 O3 Cu3 123.5(7) 25 . ?
C12 O4 Cu3 123.3(7) . . ?
C1 N1 C2 117.6(10) . . ?
C1 N1 Cu1 119.8(10) . . ?
C2 N1 Cu1 122.6(9) . . ?
C11 N2 C5 112.3(16) . . ?
C11 N2 Cu2 119.2(15) . . ?
C5 N2 Cu2 128.3(12) . . ?
N1 C1 C10 122.6(12) . . ?
N1 C1 H1 118.7 . . ?
C10 C1 H1 118.7 . . ?
N1 C2 C9 124.8(12) . . ?
N1 C2 H2 117.6 . . ?
C9 C2 H2 117.6 . . ?
C6 C3 C5 120.6(12) . . ?
C6 C3 H3 119.7 . . ?
C5 C3 H3 119.7 . . ?
C6 C4 C11 112.3(12) . . ?
C6 C4 H4 123.9 . . ?
C11 C4 H4 123.9 . . ?
N2 C5 C3 123.7(13) . . ?
N2 C5 H5 118.2 . . ?
C3 C5 H5 118.2 . . ?
C3 C6 C4 118.7(13) . . ?
C3 C6 C7 116.4(14) . . ?
C4 C6 C7 124.9(14) . . ?
O2 C7 O1 126.9(12) 25 . ?
O2 C7 C6 113.7(12) 25 . ?
O1 C7 C6 119.4(11) . . ?
C9 C8 C10 122.4(10) . . ?
C9 C8 C12 119.8(13) . 21 ?
C10 C8 C12 117.5(13) . 21 ?
C8 C9 C2 115.6(11) . . ?
C8 C9 H9 122.2 . . ?
C2 C9 H9 122.2 . . ?
C8 C10 C1 116.4(12) . . ?
C8 C10 H10 121.8 . . ?
C1 C10 H10 121.8 . . ?
N2 C11 C4 132.1(16) . . ?
N2 C11 H11 113.9 . . ?
C4 C11 H11 113.9 . . ?
O3 C12 O4 126.0(10) 25 . ?
O3 C12 C8 114.3(12) 25 20 ?
O4 C12 C8 119.3(11) . 20 ?

_refine_diff_density_max         1.051
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.073


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.007 -0.005 -0.002 61725.7 8827.6
_platon_squeeze_details          
; ?
;



# start Validation Reply Form
_vrf_THETM01_2                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
         Calculated sin(theta_max)/wavelength = 0.5006.   
RESPONSE: A full set of data was collected, however the very high angle 
          data was dominated by noise [I/sigma(I)<1.0] and was omitted.
          This arbitrary theta limit is inappropriate for highly 
          disordered structures. It would rule out all macromolecular
          structures. A limit on date/parameter ratio's that properly 
          takes into account the number of restraints/constrains and 
          the redundancy of the measurements would be more appropriate. 
          Unfortunately the cifcheck routine does not do this.
;
# end Validation Reply Form

