# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1888166'
loop_
_audit_author_name
_audit_author_address
'Jian-Jun Liu'
;Qujing Normal University
China
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2019-12-04 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            'C68 H56 Ce Cu6 I9 N8 O12'
_chemical_formula_weight         2840.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   27.453(6)
_cell_length_b                   16.474(3)
_cell_length_c                   20.208(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.43(3)
_cell_angle_gamma                90
_cell_volume                     8851(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    50018
_cell_measurement_theta_min      3.015
_cell_measurement_theta_max      27.515

_exptl_crystal_description       platelike
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_F_000             5300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    5.112
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4040
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78675
_diffrn_reflns_av_unetI/netI     0.1330
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.015
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             20060
_reflns_number_gt                10646
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0805P)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         20060
_refine_ls_number_parameters     937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1639
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_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
Ce1 Ce 0.02040(2) 0.83180(4) 0.29042(4) 0.03098(16) Uani 1 1 d . . . . .
I1 I -0.37246(6) 1.79763(7) 0.97276(7) 0.0912(4) Uani 1 1 d . . . . .
I2 I -0.30988(3) 1.01455(5) 0.91771(4) 0.0376(2) Uani 1 1 d . . . . .
I3 I -0.40411(3) 1.19961(5) 0.77765(4) 0.0386(2) Uani 1 1 d . . . . .
I5 I -0.23750(3) 1.22535(5) 0.89536(4) 0.0398(2) Uani 1 1 d . . . . .
I4 I -0.37200(3) 1.26000(5) 0.98309(4) 0.0387(2) Uani 1 1 d . . . . .
I6 I -0.32707(4) 1.42531(5) 0.82615(5) 0.0468(2) Uani 1 1 d . . . . .
I7 I -0.24701(4) 1.66184(6) 0.92371(5) 0.0567(3) Uani 1 1 d . . . . .
I8 I -0.39801(4) 1.66783(6) 0.77673(6) 0.0596(3) Uani 1 1 d . . . . .
I9 I -0.37138(5) 1.54096(7) 0.98590(6) 0.0707(3) Uani 1 1 d . . . . .
Cu1 Cu -0.34344(12) 1.66522(15) 0.92282(14) 0.0981(8) Uani 1 1 d . . . . .
Cu2 Cu -0.38038(6) 1.12846(9) 0.90673(9) 0.0434(4) Uani 1 1 d . . . . .
Cu4 Cu -0.33079(7) 1.27378(10) 0.88070(9) 0.0503(4) Uani 1 1 d . . . . .
Cu3 Cu -0.31531(7) 1.13211(10) 0.82769(8) 0.0452(4) Uani 1 1 d . . . . .
Cu5 Cu -0.39211(7) 1.53181(11) 0.84768(11) 0.0620(5) Uani 1 1 d . . . . .
Cu6 Cu -0.31066(7) 1.59338(12) 0.82005(9) 0.0575(5) Uani 1 1 d . . . . .
C15 C -0.1176(5) 1.0806(7) 0.3329(7) 0.043(3) Uani 1 1 d . . . . .
H15 H -0.1172 1.1244 0.3024 0.052 Uiso 1 1 calc R U . . .
N4 N -0.2972(4) 0.6673(6) 0.1950(5) 0.035(2) Uani 1 1 d . . . . .
N8 N 0.3211(3) 0.6284(5) 0.3706(4) 0.026(2) Uani 1 1 d . . . . .
O7 O -0.0689(3) 0.7805(5) 0.2468(5) 0.045(2) Uani 1 1 d . . . . .
C54 C 0.4643(4) 0.5135(6) 0.4000(6) 0.032(3) Uani 1 1 d . . . . .
C62 C 0.2717(4) 0.6659(7) 0.3565(6) 0.029(2) Uani 1 1 d . . . . .
C63 C 0.2484(5) 0.6915(7) 0.2931(6) 0.036(3) Uani 1 1 d . . . . .
H63 H 0.2649 0.6869 0.2571 0.043 Uiso 1 1 calc R U . . .
C58 C 0.3777(4) 0.5236(7) 0.4229(6) 0.035(3) Uani 1 1 d . . . . .
H58 H 0.3837 0.4772 0.4518 0.042 Uiso 1 1 calc R U . . .
C65 C 0.1779(4) 0.7326(6) 0.3330(6) 0.028(2) Uani 1 1 d . . . . .
C28 C -0.2466(4) 0.6910(7) 0.1959(6) 0.034(3) Uani 1 1 d . . . . .
C25 C -0.3346(5) 0.6808(7) 0.1421(6) 0.037(3) Uani 1 1 d . . . . .
H25 H -0.3280 0.7082 0.1039 0.044 Uiso 1 1 calc R U . . .
C13 C -0.0962(5) 0.9444(7) 0.3674(7) 0.042(3) Uani 1 1 d . . . . .
H13 H -0.0806 0.8944 0.3613 0.050 Uiso 1 1 calc R U . . .
C30 C -0.1797(5) 0.7000(8) 0.1372(6) 0.042(3) Uani 1 1 d . . . . .
H30 H -0.1676 0.6903 0.0977 0.051 Uiso 1 1 calc R U . . .
C31 C -0.1504(5) 0.7387(7) 0.1920(6) 0.039(3) Uani 1 1 d . . . . .
C60 C 0.4038(5) 0.6246(7) 0.3526(6) 0.039(3) Uani 1 1 d . . . . .
H60 H 0.4283 0.6484 0.3328 0.047 Uiso 1 1 calc R U . . .
N2 N -0.1679(4) 1.0340(6) 0.4817(5) 0.039(2) Uani 1 1 d . . . . .
C59 C 0.4151(4) 0.5528(7) 0.3929(6) 0.035(3) Uani 1 1 d . . . . .
C7 C -0.2399(5) 1.0770(8) 0.5167(6) 0.044(3) Uani 1 1 d . . . . .
H7 H -0.2721 1.1017 0.5052 0.052 Uiso 1 1 calc R U . . .
C67 C 0.2489(5) 0.6742(7) 0.4101(6) 0.036(3) Uani 1 1 d . . . . .
H67 H 0.2658 0.6572 0.4549 0.043 Uiso 1 1 calc R U . . .
C33 C -0.2165(5) 0.7314(7) 0.2501(6) 0.036(3) Uani 1 1 d . . . . .
H33 H -0.2285 0.7434 0.2893 0.043 Uiso 1 1 calc R U . . .
C32 C -0.1697(4) 0.7541(7) 0.2478(6) 0.034(3) Uani 1 1 d . . . . .
H32 H -0.1493 0.7818 0.2860 0.041 Uiso 1 1 calc R U . . .
C61 C 0.3560(5) 0.6598(8) 0.3424(6) 0.040(3) Uani 1 1 d . . . . .
H61 H 0.3482 0.7069 0.3147 0.048 Uiso 1 1 calc R U . . .
C34 C -0.0989(5) 0.7664(8) 0.1903(8) 0.049(3) Uani 1 1 d . . . . .
C66 C 0.2019(4) 0.7071(7) 0.3978(6) 0.036(3) Uani 1 1 d . . . . .
H66 H 0.1858 0.7124 0.4340 0.043 Uiso 1 1 calc R U . . .
C10 C -0.1482(5) 1.0051(11) 0.5441(8) 0.065(5) Uani 1 1 d . . . . .
H10 H -0.1173 0.9761 0.5532 0.078 Uiso 1 1 calc R U . . .
C16 C -0.1415(5) 1.0905(8) 0.3851(7) 0.049(3) Uani 1 1 d . . . . .
H16 H -0.1562 1.1411 0.3920 0.059 Uiso 1 1 calc R U . . .
C6 C -0.2194(4) 1.0530(7) 0.5833(6) 0.035(3) Uani 1 1 d . . . . .
C64 C 0.2012(4) 0.7243(7) 0.2806(6) 0.033(3) Uani 1 1 d . . . . .
H64 H 0.1845 0.7412 0.2357 0.040 Uiso 1 1 calc R U . . .
C8 C -0.2145(5) 1.0657(8) 0.4664(7) 0.050(4) Uani 1 1 d . . . . .
H8 H -0.2300 1.0805 0.4206 0.060 Uiso 1 1 calc R U . . .
C24 C -0.3827(5) 0.6575(7) 0.1391(7) 0.042(3) Uani 1 1 d . . . . .
H24 H -0.4085 0.6666 0.0988 0.051 Uiso 1 1 calc R U . . .
C14 C -0.0943(4) 1.0084(7) 0.3241(6) 0.033(3) Uani 1 1 d . . . . .
C11 C -0.1434(5) 1.0245(7) 0.4271(6) 0.039(3) Uani 1 1 d . . . . .
C57 C 0.3323(4) 0.5631(7) 0.4100(6) 0.033(3) Uani 1 1 d . . . . .
H57 H 0.3073 0.5424 0.4305 0.040 Uiso 1 1 calc R U . . .
C23 C -0.3935(4) 0.6206(7) 0.1948(6) 0.034(3) Uani 1 1 d . . . . .
C52 C 0.5142(5) 0.3924(8) 0.4143(7) 0.044(3) Uani 1 1 d . . . . .
H52 H 0.5170 0.3352 0.4202 0.053 Uiso 1 1 calc R U . . .
C12 C -0.1201(5) 0.9514(8) 0.4188(7) 0.042(3) Uani 1 1 d . . . . .
H12 H -0.1209 0.9070 0.4485 0.051 Uiso 1 1 calc R U . . .
C29 C -0.2283(5) 0.6744(8) 0.1389(7) 0.047(3) Uani 1 1 d . . . . .
H29 H -0.2486 0.6457 0.1013 0.056 Uiso 1 1 calc R U . . .
O5 O -0.0366(3) 0.9444(5) 0.2715(5) 0.043(2) Uani 1 1 d . . . . .
O6 O -0.0807(3) 1.0495(5) 0.2176(5) 0.045(2) Uani 1 1 d . . . . .
O2 O 0.1020(3) 0.7808(5) 0.2558(4) 0.039(2) Uani 1 1 d . . . . .
N7 N 0.5546(4) 0.4338(5) 0.4093(5) 0.036(2) Uani 1 1 d . . . . .
O1 O 0.1038(3) 0.7773(5) 0.3674(4) 0.045(2) Uani 1 1 d . . . . .
O8 O -0.0888(4) 0.7735(8) 0.1336(5) 0.076(3) Uani 1 1 d . . . . .
C27 C -0.3545(5) 0.6113(8) 0.2533(8) 0.051(4) Uani 1 1 d . . . . .
H27 H -0.3611 0.5897 0.2938 0.061 Uiso 1 1 calc R U . . .
C55 C 0.5063(5) 0.5543(7) 0.3986(6) 0.039(3) Uani 1 1 d . . . . .
H55 H 0.5058 0.6117 0.3945 0.047 Uiso 1 1 calc R U . . .
C56 C 0.5499(4) 0.5120(7) 0.4031(6) 0.037(3) Uani 1 1 d . . . . .
H56 H 0.5790 0.5423 0.4017 0.044 Uiso 1 1 calc R U . . .
C3 C -0.2443(5) 1.0629(7) 0.6395(6) 0.035(3) Uani 1 1 d . . . . .
C17 C -0.0676(4) 1.0008(7) 0.2667(7) 0.038(3) Uani 1 1 d . . . . .
C19 C -0.4436(5) 0.5910(7) 0.1936(7) 0.037(3) Uani 1 1 d . . . . .
C18 C -0.4863(5) 0.6296(8) 0.1562(8) 0.053(4) Uani 1 1 d . . . . .
H18 H -0.4836 0.6793 0.1336 0.064 Uiso 1 1 calc R U . . .
C26 C -0.3063(5) 0.6333(8) 0.2524(7) 0.047(3) Uani 1 1 d . . . . .
H26 H -0.2794 0.6248 0.2917 0.057 Uiso 1 1 calc R U . . .
C20 C -0.4516(5) 0.5186(8) 0.2273(8) 0.054(4) Uani 1 1 d . . . . .
H20 H -0.4241 0.4915 0.2568 0.065 Uiso 1 1 calc R U . . .
C68 C 0.1250(5) 0.7661(7) 0.3167(7) 0.038(3) Uani 1 1 d . . . . .
C4 C -0.2205(6) 1.0452(9) 0.7058(7) 0.057(4) Uani 1 1 d . . . . .
H4 H -0.1881 1.0206 0.7164 0.069 Uiso 1 1 calc R U . . .
C9 C -0.1720(6) 1.0167(10) 0.5949(8) 0.065(4) Uani 1 1 d . . . . .
H9 H -0.1558 0.9995 0.6398 0.078 Uiso 1 1 calc R U . . .
C22 C -0.5337(5) 0.5952(9) 0.1519(8) 0.055(4) Uani 1 1 d . . . . .
H22 H -0.5629 0.6237 0.1282 0.066 Uiso 1 1 calc R U . . .
C21 C -0.4988(5) 0.4883(8) 0.2174(7) 0.044(3) Uani 1 1 d . . . . .
H21 H -0.5027 0.4383 0.2389 0.053 Uiso 1 1 calc R U . . .
N1 N -0.2906(4) 1.0923(6) 0.7452(5) 0.042(3) Uani 1 1 d . . . . .
N3 N -0.5390(4) 0.5228(6) 0.1805(6) 0.044(3) Uani 1 1 d . . . . .
C5 C -0.2435(6) 1.0632(10) 0.7569(7) 0.064(4) Uani 1 1 d . . . . .
H5 H -0.2252 1.0548 0.8029 0.077 Uiso 1 1 calc R U . . .
C1 C -0.3147(6) 1.1064(9) 0.6796(7) 0.051(4) Uani 1 1 d . . . . .
H1 H -0.3483 1.1262 0.6691 0.062 Uiso 1 1 calc R U . . .
C2 C -0.2922(6) 1.0932(9) 0.6283(6) 0.053(4) Uani 1 1 d . . . . .
H2 H -0.3103 1.1052 0.5828 0.063 Uiso 1 1 calc R U . . .
O11 O 0.0010(3) 0.8398(6) 0.1599(4) 0.048(2) Uani 1 1 d . . . . .
O10 O 0.0174(4) 0.6805(6) 0.2710(7) 0.083(4) Uani 1 1 d . . . . .
C53 C 0.4673(5) 0.4296(8) 0.4114(8) 0.052(4) Uani 1 1 d . . . . .
H53 H 0.4392 0.3991 0.4169 0.062 Uiso 1 1 calc R U . . .
O3 O 0.0706(3) 0.9495(4) 0.2805(4) 0.0361(19) Uani 1 1 d . . . . .
C51 C 0.0730(4) 1.0201(7) 0.2580(6) 0.031(3) Uani 1 1 d . . . . .
O4 O 0.0608(4) 1.0827(5) 0.2844(4) 0.047(2) Uani 1 1 d . . . . .
C48 C 0.0921(4) 1.0282(6) 0.1955(6) 0.028(2) Uani 1 1 d . . . . .
C49 C 0.1078(5) 0.9631(7) 0.1646(7) 0.042(3) Uani 1 1 d . . . . .
H49 H 0.1038 0.9104 0.1816 0.051 Uiso 1 1 calc R U . . .
C47 C 0.0943(5) 1.1055(7) 0.1658(7) 0.042(3) Uani 1 1 d . . . . .
H47 H 0.0820 1.1516 0.1848 0.051 Uiso 1 1 calc R U . . .
N6 N 0.1546(4) 1.0554(6) 0.0245(5) 0.040(3) Uani 1 1 d . . . . .
C45 C 0.1326(5) 1.0450(7) 0.0853(6) 0.041(3) Uani 1 1 d . . . . .
C50 C 0.1292(5) 0.9697(6) 0.1104(6) 0.042(3) Uani 1 1 d . . . . .
H50 H 0.1411 0.9233 0.0913 0.050 Uiso 1 1 calc R U . . .
C46 C 0.1138(5) 1.1152(8) 0.1098(7) 0.047(3) Uani 1 1 d . . . . .
H46 H 0.1145 1.1666 0.0888 0.056 Uiso 1 1 calc R U . . .
C42 C 0.2009(5) 1.0701(7) -0.0803(6) 0.035(3) Uani 1 1 d . . . . .
C41 C 0.2094(5) 1.1245(7) -0.0275(7) 0.046(3) Uani 1 1 d . . . . .
H41 H 0.2313 1.1690 -0.0280 0.055 Uiso 1 1 calc R U . . .
C40 C 0.1875(5) 1.1169(9) 0.0260(7) 0.051(4) Uani 1 1 d . . . . .
H40 H 0.1953 1.1539 0.0632 0.061 Uiso 1 1 calc R U . . .
C43 C 0.1668(5) 1.0080(8) -0.0773(6) 0.048(3) Uani 1 1 d . . . . .
H43 H 0.1585 0.9698 -0.1136 0.058 Uiso 1 1 calc R U . . .
C44 C 0.1450(6) 1.0010(9) -0.0233(7) 0.055(4) Uani 1 1 d . . . . .
H44 H 0.1233 0.9568 -0.0210 0.066 Uiso 1 1 calc R U . . .
C36 C 0.2714(5) 1.1136(8) -0.1276(6) 0.043(3) Uani 1 1 d . . . . .
H36 H 0.2860 1.1389 -0.0851 0.052 Uiso 1 1 calc R U . . .
C37 C 0.2272(5) 1.0754(7) -0.1362(6) 0.034(3) Uani 1 1 d . . . . .
C38 C 0.2071(5) 1.0402(8) -0.2002(6) 0.048(3) Uani 1 1 d . . . . .
H38 H 0.1760 1.0119 -0.2088 0.058 Uiso 1 1 calc R U . . .
C39 C 0.2323(6) 1.0467(8) -0.2499(7) 0.050(4) Uani 1 1 d . . . . .
H39 H 0.2177 1.0227 -0.2930 0.060 Uiso 1 1 calc R U . . .
C35 C 0.2959(6) 1.1170(8) -0.1791(7) 0.050(3) Uani 1 1 d . . . . .
H35 H 0.3278 1.1428 -0.1707 0.060 Uiso 1 1 calc R U . . .
N5 N 0.2754(4) 1.0842(7) -0.2420(6) 0.046(3) Uani 1 1 d . . . . .
O12 O 0.0341(5) 0.9020(8) 0.4094(5) 0.080(4) Uani 1 1 d . . . . .
O9 O -0.0075(5) 0.7674(9) 0.3943(7) 0.104(5) 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
Ce1 O5 2.396(7) . ?
Ce1 O3 2.417(8) . ?
Ce1 O10 2.522(9) . ?
Ce1 O7 2.534(9) . ?
Ce1 O11 2.561(9) . ?
Ce1 O1 2.588(9) . ?
Ce1 O12 2.610(10) . ?
Ce1 O9 2.630(11) . ?
Ce1 O2 2.645(8) . ?
Ce1 C68 2.989(12) . ?
I1 Cu1 2.610(3) . ?
I2 Cu3 2.6358(18) . ?
I2 Cu2 2.6650(19) . ?
I3 Cu3 2.641(2) . ?
I3 Cu2 2.7849(19) . ?
I3 Cu4 2.791(2) . ?
I5 Cu4 2.628(2) . ?
I5 Cu3 2.709(2) . ?
I4 Cu4 2.6035(19) . ?
I4 Cu2 2.6368(18) . ?
I6 Cu5 2.616(2) . ?
I6 Cu4 2.741(2) . ?
I6 Cu6 2.813(2) . ?
I7 Cu6 2.625(2) . ?
I7 Cu1 2.644(3) . ?
I8 Cu6 2.641(2) . ?
I8 Cu5 2.643(2) . ?
I8 Cu1 2.959(3) . ?
I9 Cu1 2.625(3) . ?
I9 Cu5 2.712(3) . ?
Cu1 Cu6 2.730(3) . ?
Cu1 Cu5 2.813(3) . ?
Cu2 N7 2.070(9) 4_476 ?
Cu2 Cu3 2.677(2) . ?
Cu2 Cu4 2.867(2) . ?
Cu4 Cu3 2.646(2) . ?
Cu3 N1 2.057(10) . ?
Cu5 N3 2.043(11) 3_476 ?
Cu5 Cu6 2.639(2) . ?
Cu6 N5 2.050(10) 2 ?
C15 C14 1.382(15) . ?
C15 C16 1.384(16) . ?
N4 C25 1.305(15) . ?
N4 C26 1.367(15) . ?
N4 C28 1.438(14) . ?
N8 C57 1.328(13) . ?
N8 C61 1.334(14) . ?
N8 C62 1.452(13) . ?
O7 C34 1.252(16) . ?
C54 C55 1.342(16) . ?
C54 C53 1.400(17) . ?
C54 C59 1.471(15) . ?
C62 C63 1.348(16) . ?
C62 C67 1.387(15) . ?
C63 C64 1.369(16) . ?
C58 C57 1.373(15) . ?
C58 C59 1.402(16) . ?
C65 C64 1.374(15) . ?
C65 C66 1.376(16) . ?
C65 C68 1.512(15) . ?
C28 C33 1.370(17) . ?
C28 C29 1.394(17) . ?
C25 C24 1.360(17) . ?
C13 C12 1.364(16) . ?
C13 C14 1.380(16) . ?
C30 C31 1.357(17) . ?
C30 C29 1.407(17) . ?
C31 C32 1.384(16) . ?
C31 C34 1.493(18) . ?
C60 C61 1.401(16) . ?
C60 C59 1.426(16) . ?
N2 C10 1.329(17) . ?
N2 C8 1.344(16) . ?
N2 C11 1.436(15) . ?
C7 C8 1.380(17) . ?
C7 C6 1.381(16) . ?
C67 C66 1.363(16) . ?
C33 C32 1.349(16) . ?
C34 O8 1.250(17) . ?
C10 C9 1.361(19) . ?
C16 C11 1.389(17) . ?
C6 C9 1.398(18) . ?
C6 C3 1.471(16) . ?
C24 C23 1.376(16) . ?
C14 C17 1.526(17) . ?
C11 C12 1.393(16) . ?
C23 C27 1.392(19) . ?
C23 C19 1.453(16) . ?
C52 N7 1.326(15) . ?
C52 C53 1.414(18) . ?
O5 C17 1.246(13) . ?
O6 C17 1.257(14) . ?
O2 C68 1.258(15) . ?
N7 C56 1.298(14) . ?
N7 Cu2 2.070(9) 4_675 ?
O1 C68 1.310(14) . ?
C27 C26 1.374(18) . ?
C55 C56 1.367(16) . ?
C3 C4 1.369(18) . ?
C3 C2 1.373(18) . ?
C19 C18 1.383(17) . ?
C19 C20 1.417(16) . ?
C18 C22 1.400(18) . ?
C20 C21 1.356(18) . ?
C4 C5 1.371(19) . ?
C22 N3 1.350(16) . ?
C21 N3 1.298(16) . ?
N1 C5 1.344(18) . ?
N1 C1 1.347(16) . ?
N3 Cu5 2.043(11) 3_476 ?
C1 C2 1.349(17) . ?
O3 C51 1.257(12) . ?
C51 O4 1.246(13) . ?
C51 C48 1.489(15) . ?
C48 C49 1.364(16) . ?
C48 C47 1.416(15) . ?
C49 C50 1.369(17) . ?
C47 C46 1.376(17) . ?
N6 C44 1.297(16) . ?
N6 C40 1.354(16) . ?
N6 C45 1.508(14) . ?
C45 C50 1.352(15) . ?
C45 C46 1.406(16) . ?
C42 C41 1.368(17) . ?
C42 C43 1.397(17) . ?
C42 C37 1.487(15) . ?
C41 C40 1.366(17) . ?
C43 C44 1.374(18) . ?
C36 C37 1.339(17) . ?
C36 C35 1.373(17) . ?
C37 C38 1.399(17) . ?
C38 C39 1.357(17) . ?
C39 N5 1.310(17) . ?
C35 N5 1.368(17) . ?
N5 Cu6 2.050(10) 2_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Ce1 O3 74.2(3) . . ?
O5 Ce1 O10 138.3(3) . . ?
O3 Ce1 O10 141.0(3) . . ?
O5 Ce1 O7 70.5(3) . . ?
O3 Ce1 O7 139.6(3) . . ?
O10 Ce1 O7 68.0(3) . . ?
O5 Ce1 O11 80.6(3) . . ?
O3 Ce1 O11 81.4(3) . . ?
O10 Ce1 O11 84.3(4) . . ?
O7 Ce1 O11 74.0(3) . . ?
O5 Ce1 O1 144.1(3) . . ?
O3 Ce1 O1 83.7(3) . . ?
O10 Ce1 O1 74.9(3) . . ?
O7 Ce1 O1 136.7(3) . . ?
O11 Ce1 O1 124.2(3) . . ?
O5 Ce1 O12 75.1(4) . . ?
O3 Ce1 O12 76.5(3) . . ?
O10 Ce1 O12 125.0(4) . . ?
O7 Ce1 O12 111.9(3) . . ?
O11 Ce1 O12 150.6(4) . . ?
O1 Ce1 O12 72.4(3) . . ?
O5 Ce1 O9 97.5(4) . . ?
O3 Ce1 O9 132.5(4) . . ?
O10 Ce1 O9 73.8(5) . . ?
O7 Ce1 O9 72.2(4) . . ?
O11 Ce1 O9 144.6(4) . . ?
O1 Ce1 O9 76.8(3) . . ?
O12 Ce1 O9 56.5(4) . . ?
O5 Ce1 O2 140.0(3) . . ?
O3 Ce1 O2 72.2(3) . . ?
O10 Ce1 O2 69.0(3) . . ?
O7 Ce1 O2 127.7(3) . . ?
O11 Ce1 O2 73.5(3) . . ?
O1 Ce1 O2 50.8(3) . . ?
O12 Ce1 O2 116.5(3) . . ?
O9 Ce1 O2 121.1(4) . . ?
O5 Ce1 C68 150.3(3) . . ?
O3 Ce1 C68 76.3(3) . . ?
O10 Ce1 C68 70.3(3) . . ?
O7 Ce1 C68 138.1(3) . . ?
O11 Ce1 C68 98.3(3) . . ?
O1 Ce1 C68 25.9(3) . . ?
O12 Ce1 C68 94.9(4) . . ?
O9 Ce1 C68 99.8(4) . . ?
O2 Ce1 C68 24.8(3) . . ?
Cu3 I2 Cu2 60.67(5) . . ?
Cu3 I3 Cu2 59.06(5) . . ?
Cu3 I3 Cu4 58.22(6) . . ?
Cu2 I3 Cu4 61.87(5) . . ?
Cu4 I5 Cu3 59.43(6) . . ?
Cu4 I4 Cu2 66.32(5) . . ?
Cu5 I6 Cu4 116.66(6) . . ?
Cu5 I6 Cu6 58.03(6) . . ?
Cu4 I6 Cu6 159.47(7) . . ?
Cu6 I7 Cu1 62.43(8) . . ?
Cu6 I8 Cu5 59.91(6) . . ?
Cu6 I8 Cu1 58.02(7) . . ?
Cu5 I8 Cu1 59.95(7) . . ?
Cu1 I9 Cu5 63.58(7) . . ?
I1 Cu1 I9 108.05(10) . . ?
I1 Cu1 I7 114.61(11) . . ?
I9 Cu1 I7 113.18(11) . . ?
I1 Cu1 Cu6 147.84(12) . . ?
I9 Cu1 Cu6 102.88(10) . . ?
I7 Cu1 Cu6 58.45(7) . . ?
I1 Cu1 Cu5 135.42(13) . . ?
I9 Cu1 Cu5 59.73(7) . . ?
I7 Cu1 Cu5 109.11(10) . . ?
Cu6 Cu1 Cu5 56.83(7) . . ?
I1 Cu1 I8 104.25(10) . . ?
I9 Cu1 I8 111.05(10) . . ?
I7 Cu1 I8 105.33(9) . . ?
Cu6 Cu1 I8 55.14(7) . . ?
Cu5 Cu1 I8 54.44(7) . . ?
N7 Cu2 I4 110.0(3) 4_476 . ?
N7 Cu2 I2 105.2(3) 4_476 . ?
I4 Cu2 I2 125.05(7) . . ?
N7 Cu2 Cu3 137.2(3) 4_476 . ?
I4 Cu2 Cu3 110.90(7) . . ?
I2 Cu2 Cu3 59.13(5) . . ?
N7 Cu2 I3 103.3(3) 4_476 . ?
I4 Cu2 I3 99.68(6) . . ?
I2 Cu2 I3 111.71(6) . . ?
Cu3 Cu2 I3 57.79(5) . . ?
N7 Cu2 Cu4 150.4(3) 4_476 . ?
I4 Cu2 Cu4 56.28(5) . . ?
I2 Cu2 Cu4 103.60(7) . . ?
Cu3 Cu2 Cu4 56.90(6) . . ?
I3 Cu2 Cu4 59.18(5) . . ?
I4 Cu4 I5 119.22(8) . . ?
I4 Cu4 Cu3 112.97(7) . . ?
I5 Cu4 Cu3 61.80(6) . . ?
I4 Cu4 I6 117.79(7) . . ?
I5 Cu4 I6 100.89(6) . . ?
Cu3 Cu4 I6 127.92(7) . . ?
I4 Cu4 I3 100.33(6) . . ?
I5 Cu4 I3 116.91(7) . . ?
Cu3 Cu4 I3 58.04(6) . . ?
I6 Cu4 I3 101.00(7) . . ?
I4 Cu4 Cu2 57.39(5) . . ?
I5 Cu4 Cu2 102.69(7) . . ?
Cu3 Cu4 Cu2 57.94(6) . . ?
I6 Cu4 Cu2 154.34(9) . . ?
I3 Cu4 Cu2 58.95(5) . . ?
N1 Cu3 I2 110.6(3) . . ?
N1 Cu3 I3 106.5(3) . . ?
I2 Cu3 I3 117.50(7) . . ?
N1 Cu3 Cu4 136.7(3) . . ?
I2 Cu3 Cu4 110.84(7) . . ?
I3 Cu3 Cu4 63.74(6) . . ?
N1 Cu3 Cu2 151.6(3) . . ?
I2 Cu3 Cu2 60.21(5) . . ?
I3 Cu3 Cu2 63.15(6) . . ?
Cu4 Cu3 Cu2 65.16(6) . . ?
N1 Cu3 I5 102.3(3) . . ?
I2 Cu3 I5 99.57(6) . . ?
I3 Cu3 I5 119.42(7) . . ?
Cu4 Cu3 I5 58.77(6) . . ?
Cu2 Cu3 I5 105.72(7) . . ?
N3 Cu5 I6 106.4(3) 3_476 . ?
N3 Cu5 Cu6 152.2(3) 3_476 . ?
I6 Cu5 Cu6 64.73(7) . . ?
N3 Cu5 I8 107.1(3) 3_476 . ?
I6 Cu5 I8 115.51(8) . . ?
Cu6 Cu5 I8 60.01(6) . . ?
N3 Cu5 I9 104.7(3) 3_476 . ?
I6 Cu5 I9 103.40(8) . . ?
Cu6 Cu5 I9 103.01(9) . . ?
I8 Cu5 I9 118.70(8) . . ?
N3 Cu5 Cu1 140.9(3) 3_476 . ?
I6 Cu5 Cu1 111.21(9) . . ?
Cu6 Cu5 Cu1 60.02(8) . . ?
I8 Cu5 Cu1 65.61(8) . . ?
I9 Cu5 Cu1 56.70(8) . . ?
N5 Cu6 I7 107.3(3) 2 . ?
N5 Cu6 Cu5 136.2(3) 2 . ?
I7 Cu6 Cu5 115.28(8) . . ?
N5 Cu6 I8 110.0(4) 2 . ?
I7 Cu6 I8 115.72(8) . . ?
Cu5 Cu6 I8 60.09(6) . . ?
N5 Cu6 Cu1 157.7(3) 2 . ?
I7 Cu6 Cu1 59.12(8) . . ?
Cu5 Cu6 Cu1 63.16(8) . . ?
I8 Cu6 Cu1 66.84(9) . . ?
N5 Cu6 I6 94.2(3) 2 . ?
I7 Cu6 I6 118.04(8) . . ?
Cu5 Cu6 I6 57.24(6) . . ?
I8 Cu6 I6 109.24(7) . . ?
Cu1 Cu6 I6 107.85(8) . . ?
C14 C15 C16 121.4(11) . . ?
C25 N4 C26 119.4(10) . . ?
C25 N4 C28 121.7(10) . . ?
C26 N4 C28 118.8(10) . . ?
C57 N8 C61 119.2(10) . . ?
C57 N8 C62 121.8(9) . . ?
C61 N8 C62 119.0(9) . . ?
C34 O7 Ce1 137.7(9) . . ?
C55 C54 C53 118.7(11) . . ?
C55 C54 C59 123.4(11) . . ?
C53 C54 C59 117.8(11) . . ?
C63 C62 C67 120.7(11) . . ?
C63 C62 N8 121.2(10) . . ?
C67 C62 N8 118.0(10) . . ?
C62 C63 C64 120.2(11) . . ?
C57 C58 C59 118.9(11) . . ?
C64 C65 C66 119.9(10) . . ?
C64 C65 C68 118.3(11) . . ?
C66 C65 C68 121.8(10) . . ?
C33 C28 C29 119.1(11) . . ?
C33 C28 N4 122.0(11) . . ?
C29 C28 N4 118.9(11) . . ?
N4 C25 C24 123.1(11) . . ?
C12 C13 C14 121.2(11) . . ?
C31 C30 C29 119.6(12) . . ?
C30 C31 C32 118.7(11) . . ?
C30 C31 C34 119.9(12) . . ?
C32 C31 C34 121.4(12) . . ?
C61 C60 C59 119.4(11) . . ?
C10 N2 C8 119.8(11) . . ?
C10 N2 C11 122.1(11) . . ?
C8 N2 C11 117.8(11) . . ?
C58 C59 C60 116.9(11) . . ?
C58 C59 C54 124.1(11) . . ?
C60 C59 C54 119.0(11) . . ?
C8 C7 C6 121.5(12) . . ?
C66 C67 C62 119.2(11) . . ?
C32 C33 C28 119.7(11) . . ?
C33 C32 C31 122.7(11) . . ?
N8 C61 C60 121.4(11) . . ?
O8 C34 O7 124.9(13) . . ?
O8 C34 C31 118.5(13) . . ?
O7 C34 C31 116.6(13) . . ?
C67 C66 C65 120.2(10) . . ?
N2 C10 C9 120.4(13) . . ?
C15 C16 C11 118.1(11) . . ?
C7 C6 C9 114.8(12) . . ?
C7 C6 C3 124.5(11) . . ?
C9 C6 C3 120.7(11) . . ?
C63 C64 C65 119.8(11) . . ?
N2 C8 C7 120.6(13) . . ?
C25 C24 C23 119.5(12) . . ?
C13 C14 C15 119.0(11) . . ?
C13 C14 C17 121.4(10) . . ?
C15 C14 C17 119.6(10) . . ?
C16 C11 C12 121.0(11) . . ?
C16 C11 N2 118.7(10) . . ?
C12 C11 N2 120.3(10) . . ?
N8 C57 C58 124.1(11) . . ?
C24 C23 C27 117.8(11) . . ?
C24 C23 C19 122.1(11) . . ?
C27 C23 C19 120.1(11) . . ?
N7 C52 C53 122.9(12) . . ?
C13 C12 C11 119.2(11) . . ?
C28 C29 C30 120.1(12) . . ?
C17 O5 Ce1 174.4(8) . . ?
C68 O2 Ce1 93.1(7) . . ?
C56 N7 C52 116.9(10) . . ?
C56 N7 Cu2 123.7(8) . 4_675 ?
C52 N7 Cu2 119.3(8) . 4_675 ?
C68 O1 Ce1 94.4(7) . . ?
C26 C27 C23 120.0(12) . . ?
C54 C55 C56 119.1(11) . . ?
N7 C56 C55 125.3(11) . . ?
C4 C3 C2 116.3(11) . . ?
C4 C3 C6 122.1(12) . . ?
C2 C3 C6 121.6(11) . . ?
O5 C17 O6 126.4(12) . . ?
O5 C17 C14 116.8(11) . . ?
O6 C17 C14 116.7(10) . . ?
C18 C19 C20 115.9(11) . . ?
C18 C19 C23 121.7(11) . . ?
C20 C19 C23 122.3(11) . . ?
C19 C18 C22 119.8(12) . . ?
N4 C26 C27 120.0(13) . . ?
C21 C20 C19 119.8(12) . . ?
O2 C68 O1 121.7(11) . . ?
O2 C68 C65 120.3(11) . . ?
O1 C68 C65 118.0(11) . . ?
O2 C68 Ce1 62.1(6) . . ?
O1 C68 Ce1 59.7(6) . . ?
C65 C68 Ce1 177.6(9) . . ?
C3 C4 C5 119.6(13) . . ?
C10 C9 C6 122.5(14) . . ?
N3 C22 C18 121.9(13) . . ?
N3 C21 C20 124.6(12) . . ?
C5 N1 C1 116.7(12) . . ?
C5 N1 Cu3 117.9(9) . . ?
C1 N1 Cu3 124.2(9) . . ?
C21 N3 C22 117.8(11) . . ?
C21 N3 Cu5 124.3(8) . 3_476 ?
C22 N3 Cu5 117.4(9) . 3_476 ?
N1 C5 C4 123.3(13) . . ?
N1 C1 C2 121.5(13) . . ?
C1 C2 C3 122.4(12) . . ?
C54 C53 C52 116.8(12) . . ?
C51 O3 Ce1 148.7(7) . . ?
O4 C51 O3 124.5(11) . . ?
O4 C51 C48 118.7(10) . . ?
O3 C51 C48 116.8(10) . . ?
C49 C48 C47 117.5(10) . . ?
C49 C48 C51 122.5(10) . . ?
C47 C48 C51 120.0(9) . . ?
C48 C49 C50 123.5(11) . . ?
C46 C47 C48 121.2(11) . . ?
C44 N6 C40 123.0(11) . . ?
C44 N6 C45 118.7(11) . . ?
C40 N6 C45 117.9(10) . . ?
C50 C45 C46 123.8(11) . . ?
C50 C45 N6 119.3(10) . . ?
C46 C45 N6 116.7(10) . . ?
C45 C50 C49 117.1(11) . . ?
C47 C46 C45 116.6(11) . . ?
C41 C42 C43 115.6(11) . . ?
C41 C42 C37 122.2(11) . . ?
C43 C42 C37 122.2(10) . . ?
C40 C41 C42 122.3(12) . . ?
N6 C40 C41 118.2(12) . . ?
C44 C43 C42 121.7(12) . . ?
N6 C44 C43 119.1(13) . . ?
C37 C36 C35 121.4(13) . . ?
C36 C37 C38 116.7(11) . . ?
C36 C37 C42 121.7(11) . . ?
C38 C37 C42 121.6(12) . . ?
C39 C38 C37 119.7(13) . . ?
N5 C39 C38 124.0(13) . . ?
N5 C35 C36 121.5(13) . . ?
C39 N5 C35 116.6(11) . . ?
C39 N5 Cu6 121.8(10) . 2_545 ?
C35 N5 Cu6 121.5(9) . 2_545 ?

_refine_diff_density_max         3.056
_refine_diff_density_min         -2.513
_refine_diff_density_rms         0.227



