#------------------------------------------------------------------------------
#$Date: 2016-02-04 02:56:06 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175616 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/47/4344754.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4344754
loop_
_publ_author_name
'Zeng, Guang'
'Xing, Shanghua'
'Wang, Xiuru'
'Yang, Yulin'
'Ma, Dingxuan'
'Liang, Hongwei'
'Gao, Lu'
'Hua, Jia'
'Li, Guanghua'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 3d-4f Metal-Organic Framework with Dual Luminescent Centers That
 Efficiently Discriminates the Isomer and Homologues of Small Organic
 Molecules.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1089
_journal_page_last               1095
_journal_paper_doi               10.1021/acs.inorgchem.5b02193
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C46 H48 Ce Cu4 I4 N3 O13'
_chemical_formula_sum            'C46 H48 Ce Cu4 I4 N3 O13'
_chemical_formula_weight         1752.75
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.13(3)
_cell_angle_beta                 100.68(3)
_cell_angle_gamma                96.53(3)
_cell_formula_units_Z            2
_cell_length_a                   9.758(2)
_cell_length_b                   16.575(3)
_cell_length_c                   21.452(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3260.0(13)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30388
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.913
_exptl_absorpt_correction_T_max  0.4810
_exptl_absorpt_correction_T_min  0.4417
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1670
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         14331
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0884P)²+33.7623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                8264
_reflns_number_total             14331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02193_si_003.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        3260.0(11)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4344754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ce1 Ce 0.27720(6) 0.51746(4) -0.00173(3) 0.03170(18) Uani 1 1 d D
I1 I 0.76373(9) 0.99164(6) 0.50025(5) 0.0475(2) Uani 1 1 d .
I2 I 0.98493(9) 0.77848(6) 0.46957(4) 0.0475(2) Uani 1 1 d .
I3 I 1.08712(9) 0.97835(7) 0.67145(5) 0.0550(3) Uani 1 1 d .
I4 I 0.70094(10) 0.78769(6) 0.61220(5) 0.0547(3) Uani 1 1 d .
Cu1 Cu 1.01258(18) 0.94228(11) 0.53908(9) 0.0523(4) Uani 1 1 d .
Cu2 Cu 0.75388(18) 0.82695(12) 0.50223(9) 0.0538(5) Uani 1 1 d .
Cu3 Cu 0.82017(19) 0.94511(13) 0.62078(10) 0.0657(6) Uani 1 1 d .
Cu4 Cu 0.96305(19) 0.81685(12) 0.59713(9) 0.0545(5) Uani 1 1 d .
O1 O 0.1732(9) 0.5493(6) 0.0943(4) 0.052(2) Uani 1 1 d .
O2 O -0.0541(9) 0.4892(6) 0.0751(4) 0.049(2) Uani 1 1 d .
O3 O 0.5438(9) 1.3703(6) 0.9264(5) 0.053(2) Uani 1 1 d .
O4 O 0.3243(9) 1.4052(6) 0.9120(4) 0.047(2) Uani 1 1 d .
O5 O 1.3550(10) 0.5871(6) 0.9188(4) 0.052(2) Uani 1 1 d .
O6 O 1.5688(10) 0.5499(7) 0.9372(5) 0.056(3) Uani 1 1 d .
O7 O 0.1193(10) 0.3813(6) -0.0055(6) 0.071(3) Uani 1 1 d D
O8 O 0.1941(12) 0.6688(6) 0.0115(6) 0.068(3) Uani 1 1 d D
N1 N 0.5782(11) 0.7631(7) 0.4349(5) 0.045(3) Uani 1 1 d .
N2 N 0.7056(11) 1.0261(8) 0.6661(6) 0.055(3) Uani 1 1 d .
N3 N 1.0979(12) 0.7499(8) 0.6375(6) 0.052(3) Uani 1 1 d .
C1 C 0.4528(16) 0.7862(10) 0.4383(7) 0.062(4) Uani 1 1 d .
H1 H 0.4494 0.8347 0.4703 0.074 Uiso 1 1 calc R
C2 C 0.3279(13) 0.7417(9) 0.3965(7) 0.052(4) Uani 1 1 d .
H2 H 0.2424 0.7580 0.4031 0.063 Uiso 1 1 calc R
C3 C 0.3289(13) 0.6721(9) 0.3444(6) 0.049(3) Uani 1 1 d .
C4 C 0.4599(13) 0.6483(9) 0.3402(7) 0.052(4) Uani 1 1 d .
H4 H 0.4675 0.6011 0.3079 0.062 Uiso 1 1 calc R
C5 C 0.5786(13) 0.6966(9) 0.3854(7) 0.048(3) Uani 1 1 d .
H5 H 0.6658 0.6814 0.3807 0.057 Uiso 1 1 calc R
C6 C 0.1964(12) 0.6232(8) 0.2980(6) 0.040(3) Uani 1 1 d .
C7 C 0.1908(11) 0.5971(7) 0.2308(5) 0.031(2) Uani 1 1 d .
H7 H 0.2716 0.6089 0.2154 0.037 Uiso 1 1 calc R
C8 C 0.0674(12) 0.5538(7) 0.1863(6) 0.034(3) Uani 1 1 d .
C9 C -0.0531(11) 0.5318(8) 0.2098(6) 0.037(3) Uani 1 1 d .
H9 H -0.1345 0.4995 0.1806 0.045 Uiso 1 1 calc R
C10 C -0.0501(14) 0.5578(8) 0.2757(6) 0.044(3) Uani 1 1 d .
H10 H -0.1298 0.5435 0.2912 0.053 Uiso 1 1 calc R
C11 C 0.0706(12) 0.6053(9) 0.3192(6) 0.043(3) Uani 1 1 d .
H11 H 0.0691 0.6259 0.3634 0.052 Uiso 1 1 calc R
C12 C 0.0605(11) 0.5274(8) 0.1142(5) 0.035(3) Uani 1 1 d .
C13 C 0.7601(14) 1.1038(10) 0.7087(7) 0.057(4) Uani 1 1 d .
H13 H 0.8579 1.1199 0.7207 0.068 Uiso 1 1 calc R
C14 C 0.6806(14) 1.1573(8) 0.7337(7) 0.048(3) Uani 1 1 d .
H14 H 0.7241 1.2086 0.7636 0.058 Uiso 1 1 calc R
C15 C 0.5317(12) 1.1386(8) 0.7163(6) 0.038(3) Uani 1 1 d .
C16 C 0.4730(14) 1.0564(9) 0.6703(7) 0.057(4) Uani 1 1 d .
H16 H 0.3759 1.0387 0.6556 0.069 Uiso 1 1 calc R
C17 C 0.5664(15) 1.0064(9) 0.6497(8) 0.069(5) Uani 1 1 d .
H17 H 0.5284 0.9532 0.6214 0.082 Uiso 1 1 calc R
C18 C 0.4333(14) 1.1944(8) 0.7406(6) 0.042(3) Uani 1 1 d .
C19 C 0.4718(13) 1.2543(8) 0.8032(6) 0.040(3) Uani 1 1 d .
H19 H 0.5625 1.2610 0.8289 0.048 Uiso 1 1 calc R
C20 C 0.3772(11) 1.3025(7) 0.8265(6) 0.031(2) Uani 1 1 d .
C21 C 0.2441(14) 1.2943(8) 0.7870(7) 0.049(4) Uani 1 1 d .
H21 H 0.1793 1.3263 0.8029 0.059 Uiso 1 1 calc R
C22 C 0.2057(15) 1.2399(9) 0.7247(7) 0.057(4) Uani 1 1 d .
H22 H 0.1179 1.2376 0.6980 0.068 Uiso 1 1 calc R
C23 C 0.2982(14) 1.1883(9) 0.7018(7) 0.047(3) Uani 1 1 d .
H23 H 0.2705 1.1496 0.6605 0.056 Uiso 1 1 calc R
C24 C 0.4176(13) 1.3638(8) 0.8930(6) 0.043(3) Uani 1 1 d .
C25 C 1.2382(18) 0.7677(14) 0.6366(9) 0.083(6) Uani 1 1 d .
H25 H 1.2665 0.8054 0.6139 0.099 Uiso 1 1 calc R
C26 C 1.3382(16) 0.7303(11) 0.6689(8) 0.066(5) Uani 1 1 d .
H26 H 1.4317 0.7405 0.6653 0.079 Uiso 1 1 calc R
C27 C 1.3009(14) 0.6777(8) 0.7069(7) 0.044(3) Uani 1 1 d .
C28 C 1.1596(13) 0.6624(10) 0.7073(7) 0.052(4) Uani 1 1 d .
H28 H 1.1299 0.6283 0.7325 0.063 Uiso 1 1 calc R
C29 C 1.0641(16) 0.6952(10) 0.6725(8) 0.058(4) Uani 1 1 d .
H29 H 0.9692 0.6798 0.6721 0.069 Uiso 1 1 calc R
C30 C 1.4103(13) 0.6393(9) 0.7434(7) 0.046(3) Uani 1 1 d .
C31 C 1.3918(12) 0.6239(8) 0.8029(6) 0.041(3) Uani 1 1 d .
H31 H 1.3105 0.6348 0.8180 0.049 Uiso 1 1 calc R
C32 C 1.4953(13) 0.5921(8) 0.8396(6) 0.040(3) Uani 1 1 d .
C33 C 1.6169(14) 0.5758(9) 0.8189(7) 0.052(4) Uani 1 1 d .
H33 H 1.6885 0.5588 0.8453 0.062 Uiso 1 1 calc R
C34 C 1.6308(17) 0.5859(11) 0.7549(8) 0.069(5) Uani 1 1 d .
H34 H 1.7082 0.5703 0.7382 0.083 Uiso 1 1 calc R
C35 C 1.5305(16) 0.6182(10) 0.7188(8) 0.060(4) Uani 1 1 d U
H35 H 1.5413 0.6262 0.6785 0.072 Uiso 1 1 calc R
C36 C 1.4724(13) 0.5750(8) 0.9032(6) 0.036(3) Uani 1 1 d U
H7A H 0.030(7) 0.376(2) 0.011(5) 0.043 Uiso 1 1 d D
H7B H 0.129(8) 0.3217(10) -0.025(6) 0.043 Uiso 1 1 d D
H8A H 0.187(12) 0.704(3) 0.0527(18) 0.043 Uiso 1 1 d D
H8B H 0.194(13) 0.698(4) -0.022(3) 0.043 Uiso 1 1 d D
O9 O 1.159(2) 0.4661(12) 0.4376(9) 0.145(4) Uani 1 1 d DU
C37 C 1.293(3) 0.5049(16) 0.4366(12) 0.145(4) Uani 1 1 d DU
H37A H 1.2882 0.5232 0.3967 0.174 Uiso 1 1 calc R
H37B H 1.3581 0.4648 0.4365 0.174 Uiso 1 1 calc R
C38 C 1.345(3) 0.5770(16) 0.4937(11) 0.145(4) Uani 1 1 d DU
H38A H 1.4351 0.6061 0.4911 0.174 Uiso 1 1 calc R
H38B H 1.2784 0.6163 0.4954 0.174 Uiso 1 1 calc R
O10 O 1.362(2) 0.5467(12) 0.5511(9) 0.145(4) Uani 1 1 d DU
C39 C 1.232(3) 0.5014(17) 0.5566(12) 0.145(4) Uani 1 1 d DU
H39A H 1.1663 0.5400 0.5664 0.174 Uiso 1 1 calc R
H39B H 1.2503 0.4747 0.5921 0.174 Uiso 1 1 calc R
C40 C 1.171(3) 0.4381(16) 0.4950(11) 0.145(4) Uani 1 1 d DU
H40A H 1.2288 0.3938 0.4911 0.174 Uiso 1 1 calc R
H40B H 1.0780 0.4133 0.4969 0.174 Uiso 1 1 calc R
O11 O 0.307(4) 0.085(2) -0.0793(18) 0.141(6) Uani 0.50 1 d PDU
C41 C 0.375(4) 0.163(3) -0.039(2) 0.141(6) Uani 0.50 1 d PDU
H41A H 0.4176 0.1950 -0.0650 0.170 Uiso 0.50 1 calc PR
H41B H 0.4494 0.1563 -0.0050 0.170 Uiso 0.50 1 calc PR
C42 C 0.274(5) 0.208(3) -0.0095(18) 0.141(6) Uani 0.50 1 d PDU
H42A H 0.2282 0.1756 0.0149 0.170 Uiso 0.50 1 calc PR
H42B H 0.3226 0.2618 0.0208 0.170 Uiso 0.50 1 calc PR
O12 O 0.174(4) 0.222(2) -0.0601(19) 0.141(6) Uani 0.50 1 d PDU
C43 C 0.089(4) 0.146(3) -0.102(2) 0.141(6) Uani 0.50 1 d PDU
H43A H 0.0420 0.1562 -0.1426 0.170 Uiso 0.50 1 calc PR
H43B H 0.0181 0.1266 -0.0805 0.170 Uiso 0.50 1 calc PR
C44 C 0.177(4) 0.085(3) -0.116(2) 0.141(6) Uani 0.50 1 d PDU
H44A H 0.1207 0.0313 -0.1187 0.170 Uiso 0.50 1 calc PR
H44B H 0.1905 0.0821 -0.1598 0.170 Uiso 0.50 1 calc PR
O13 O 1.145(4) 0.729(2) 0.889(2) 0.160(7) Uani 0.50 1 d PDU
C45 C 1.204(4) 0.814(3) 0.905(3) 0.160(7) Uani 0.50 1 d PDU
H45A H 1.2971 0.8196 0.8961 0.192 Uiso 0.50 1 calc PR
H45B H 1.2123 0.8383 0.9522 0.192 Uiso 0.50 1 calc PR
C46 C 1.112(5) 0.856(3) 0.867(3) 0.160(7) Uani 0.50 1 d PDU
H46A H 1.1556 0.9143 0.8735 0.192 Uiso 0.50 1 calc PR
H46B H 1.0898 0.8271 0.8208 0.192 Uiso 0.50 1 calc PR
O14 O 0.991(4) 0.853(2) 0.894(2) 0.160(7) Uani 0.50 1 d PDU
C47 C 0.909(4) 0.771(3) 0.874(3) 0.160(7) Uani 0.50 1 d PDU
H47A H 0.8562 0.7629 0.9071 0.192 Uiso 0.50 1 calc PR
H47B H 0.8417 0.7631 0.8328 0.192 Uiso 0.50 1 calc PR
C48 C 1.003(5) 0.712(2) 0.867(3) 0.160(7) Uani 0.50 1 d PDU
H48A H 0.9703 0.6682 0.8857 0.192 Uiso 0.50 1 calc PR
H48B H 0.9866 0.6860 0.8195 0.192 Uiso 0.50 1 calc PR
O15 O 1.672(6) 1.009(3) 0.849(3) 0.235(10) Uani 0.50 1 d PDU
C49 C 1.528(7) 1.002(4) 0.825(3) 0.235(10) Uani 0.50 1 d PDU
H49A H 1.5051 0.9825 0.7768 0.282 Uiso 0.50 1 calc PR
H49B H 1.4989 1.0569 0.8375 0.282 Uiso 0.50 1 calc PR
C50 C 1.456(6) 0.943(4) 0.852(3) 0.235(10) Uani 0.50 1 d PDU
H50A H 1.4896 0.9582 0.8998 0.282 Uiso 0.50 1 calc PR
H50B H 1.3552 0.9422 0.8420 0.282 Uiso 0.50 1 calc PR
O16 O 1.488(6) 0.863(3) 0.824(3) 0.235(10) Uani 0.50 1 d PDU
C51 C 1.633(7) 0.859(3) 0.841(4) 0.235(10) Uani 0.50 1 d PDU
H51A H 1.6539 0.8075 0.8148 0.282 Uiso 0.50 1 calc PR
H51B H 1.6601 0.8608 0.8872 0.282 Uiso 0.50 1 calc PR
C52 C 1.711(5) 0.931(4) 0.829(3) 0.235(10) Uani 0.50 1 d PDU
H52A H 1.8092 0.9356 0.8505 0.282 Uiso 0.50 1 calc PR
H52B H 1.7059 0.9183 0.7820 0.282 Uiso 0.50 1 calc PR
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'
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
O6 Ce1 O2 149.1(3) 2_766 2_565
O6 Ce1 O3 74.0(3) 2_766 2_676
O2 Ce1 O3 135.2(3) 2_565 2_676
O6 Ce1 O1 84.2(3) 2_766 .
O2 Ce1 O1 91.8(3) 2_565 .
O3 Ce1 O1 78.8(3) 2_676 .
O6 Ce1 O4 79.1(3) 2_766 1_544
O2 Ce1 O4 87.2(3) 2_565 1_544
O3 Ce1 O4 124.5(3) 2_676 1_544
O1 Ce1 O4 145.0(3) . 1_544
O6 Ce1 O5 122.5(3) 2_766 1_454
O2 Ce1 O5 79.0(3) 2_565 1_454
O3 Ce1 O5 80.6(3) 2_676 1_454
O1 Ce1 O5 139.5(3) . 1_454
O4 Ce1 O5 74.4(3) 1_544 1_454
O6 Ce1 O7 76.5(4) 2_766 .
O2 Ce1 O7 73.0(4) 2_565 .
O3 Ce1 O7 141.2(4) 2_676 .
O1 Ce1 O7 73.6(3) . .
O4 Ce1 O7 72.7(3) 1_544 .
O5 Ce1 O7 137.3(4) 1_454 .
O6 Ce1 O8 137.9(4) 2_766 .
O2 Ce1 O8 67.3(3) 2_565 .
O3 Ce1 O8 68.2(3) 2_676 .
O1 Ce1 O8 70.9(3) . .
O4 Ce1 O8 138.6(3) 1_544 .
O5 Ce1 O8 69.2(3) 1_454 .
O7 Ce1 O8 124.8(3) . .
Cu1 I1 Cu1 63.46(7) 2_776 .
Cu1 I1 Cu2 115.35(6) 2_776 .
Cu1 I1 Cu2 63.09(6) . .
Cu1 I1 Cu3 117.19(7) 2_776 .
Cu1 I1 Cu3 60.33(6) . .
Cu2 I1 Cu3 58.25(6) . .
Cu2 I2 Cu4 59.54(6) . .
Cu2 I2 Cu1 64.15(6) . .
Cu4 I2 Cu1 60.05(6) . .
Cu3 I3 Cu1 64.04(7) . .
Cu3 I3 Cu4 59.96(7) . .
Cu1 I3 Cu4 59.63(6) . .
Cu4 I4 Cu3 60.20(6) . .
Cu4 I4 Cu2 59.35(6) . .
Cu3 I4 Cu2 60.48(7) . .
I3 Cu1 I1 106.51(8) . 2_776
I3 Cu1 I1 110.95(7) . .
I1 Cu1 I1 116.54(7) 2_776 .
I3 Cu1 Cu4 61.46(7) . .
I1 Cu1 Cu4 134.72(8) 2_776 .
I1 Cu1 Cu4 108.12(7) . .
I3 Cu1 I2 117.41(8) . .
I1 Cu1 I2 99.41(7) 2_776 .
I1 Cu1 I2 105.95(8) . .
Cu4 Cu1 I2 59.84(6) . .
I3 Cu1 Cu3 55.82(6) . .
I1 Cu1 Cu3 153.98(9) 2_776 .
I1 Cu1 Cu3 62.50(6) . .
Cu4 Cu1 Cu3 57.99(7) . .
I2 Cu1 Cu3 105.79(8) . .
I3 Cu1 Cu1 127.60(11) . 2_776
I1 Cu1 Cu1 58.36(6) 2_776 2_776
I1 Cu1 Cu1 58.18(7) . 2_776
Cu4 Cu1 Cu1 164.64(12) . 2_776
I2 Cu1 Cu1 114.64(10) . 2_776
Cu3 Cu1 Cu1 114.47(10) . 2_776
I3 Cu1 Cu2 105.29(8) . .
I1 Cu1 Cu2 146.74(8) 2_776 .
I1 Cu1 Cu2 58.99(6) . .
Cu4 Cu1 Cu2 57.01(7) . .
I2 Cu1 Cu2 56.54(6) . .
Cu3 Cu1 Cu2 57.69(7) . .
Cu1 Cu1 Cu2 107.69(10) 2_776 .
N1 Cu2 I2 111.8(3) . .
N1 Cu2 Cu4 145.1(3) . .
I2 Cu2 Cu4 61.61(6) . .
N1 Cu2 I4 100.8(3) . .
I2 Cu2 I4 113.70(8) . .
Cu4 Cu2 I4 58.93(6) . .
N1 Cu2 Cu3 137.9(3) . .
I2 Cu2 Cu3 110.29(8) . .
Cu4 Cu2 Cu3 59.59(7) . .
I4 Cu2 Cu3 59.12(7) . .
N1 Cu2 I1 105.7(3) . .
I2 Cu2 I1 107.37(7) . .
Cu4 Cu2 I1 108.98(8) . .
I4 Cu2 I1 117.13(7) . .
Cu3 Cu2 I1 63.07(7) . .
N1 Cu2 Cu1 151.0(3) . .
I2 Cu2 Cu1 59.31(6) . .
Cu4 Cu2 Cu1 59.07(7) . .
I4 Cu2 Cu1 108.02(8) . .
Cu3 Cu2 Cu1 60.24(7) . .
I1 Cu2 Cu1 57.93(6) . .
N2 Cu3 I3 114.7(3) . .
N2 Cu3 Cu4 159.7(4) . .
I3 Cu3 Cu4 63.63(7) . .
N2 Cu3 I4 108.1(4) . .
I3 Cu3 I4 113.82(9) . .
Cu4 Cu3 I4 59.17(6) . .
N2 Cu3 Cu2 131.4(3) . .
I3 Cu3 Cu2 112.63(8) . .
Cu4 Cu3 Cu2 59.00(7) . .
I4 Cu3 Cu2 60.40(7) . .
N2 Cu3 Cu1 139.1(4) . .
I3 Cu3 Cu1 60.14(6) . .
Cu4 Cu3 Cu1 59.53(7) . .
I4 Cu3 Cu1 110.49(8) . .
Cu2 Cu3 Cu1 62.07(7) . .
N2 Cu3 I1 94.5(4) . .
I3 Cu3 I1 110.05(8) . .
Cu4 Cu3 I1 105.09(8) . .
I4 Cu3 I1 114.30(8) . .
Cu2 Cu3 I1 58.68(7) . .
Cu1 Cu3 I1 57.17(6) . .
N3 Cu4 I4 115.2(3) . .
N3 Cu4 Cu2 150.7(4) . .
I4 Cu4 Cu2 61.72(6) . .
N3 Cu4 Cu3 145.7(4) . .
I4 Cu4 Cu3 60.63(6) . .
Cu2 Cu4 Cu3 61.42(7) . .
N3 Cu4 I2 103.0(3) . .
I4 Cu4 I2 113.72(8) . .
Cu2 Cu4 I2 58.85(6) . .
Cu3 Cu4 I2 109.54(8) . .
N3 Cu4 Cu1 130.3(3) . .
I4 Cu4 Cu1 114.23(8) . .
Cu2 Cu4 Cu1 63.93(7) . .
Cu3 Cu4 Cu1 62.48(7) . .
I2 Cu4 Cu1 60.11(6) . .
N3 Cu4 I3 99.9(4) . .
I4 Cu4 I3 108.95(7) . .
Cu2 Cu4 I3 108.65(8) . .
Cu3 Cu4 I3 56.41(6) . .
I2 Cu4 I3 115.29(8) . .
Cu1 Cu4 I3 58.91(6) . .
C12 O1 Ce1 141.0(8) . .
C12 O2 Ce1 153.6(9) . 2_565
C24 O3 Ce1 136.6(8) . 2_676
C24 O4 Ce1 145.0(8) . 1_566
C36 O5 Ce1 118.4(8) . 1_656
C36 O6 Ce1 170.3(9) . 2_766
Ce1 O7 H7A 127.7(18) . .
Ce1 O7 H7B 128.3(19) . .
H7A O7 H7B 103.9(18) . .
Ce1 O8 H8A 123.0(19) . .
Ce1 O8 H8B 121.4(19) . .
H8A O8 H8B 113(2) . .
C1 N1 C5 116.0(11) . .
C1 N1 Cu2 120.6(9) . .
C5 N1 Cu2 123.4(9) . .
C17 N2 C13 116.3(11) . .
C17 N2 Cu3 118.3(9) . .
C13 N2 Cu3 125.2(9) . .
C29 N3 C25 116.5(13) . .
C29 N3 Cu4 125.0(9) . .
C25 N3 Cu4 118.0(10) . .
N1 C1 C2 123.2(12) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 120.4(12) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 116.4(11) . .
C4 C3 C6 121.6(11) . .
C2 C3 C6 121.9(11) . .
C5 C4 C3 118.3(12) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
N1 C5 C4 125.3(12) . .
N1 C5 H5 117.3 . .
C4 C5 H5 117.3 . .
C7 C6 C11 117.4(11) . .
C7 C6 C3 120.3(10) . .
C11 C6 C3 122.3(11) . .
C8 C7 C6 121.5(10) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C7 C8 C9 119.4(10) . .
C7 C8 C12 121.5(9) . .
C9 C8 C12 119.1(10) . .
C10 C9 C8 119.9(11) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C11 120.3(11) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C10 C11 C6 121.4(11) . .
C10 C11 H11 119.3 . .
C6 C11 H11 119.3 . .
O2 C12 O1 122.8(10) . .
O2 C12 C8 119.8(9) . .
O1 C12 C8 117.3(10) . .
C14 C13 N2 123.2(13) . .
C14 C13 H13 118.4 . .
N2 C13 H13 118.4 . .
C13 C14 C15 121.8(12) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C14 C15 C16 115.2(10) . .
C14 C15 C18 126.1(11) . .
C16 C15 C18 118.7(11) . .
C17 C16 C15 117.2(12) . .
C17 C16 H16 121.4 . .
C15 C16 H16 121.4 . .
N2 C17 C16 126.3(13) . .
N2 C17 H17 116.9 . .
C16 C17 H17 116.9 . .
C23 C18 C19 118.2(11) . .
C23 C18 C15 120.2(11) . .
C19 C18 C15 121.5(12) . .
C20 C19 C18 120.9(12) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C19 C20 C21 119.2(11) . .
C19 C20 C24 120.5(11) . .
C21 C20 C24 120.3(10) . .
C22 C21 C20 121.4(12) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 119.8(14) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C22 C23 C18 120.3(12) . .
C22 C23 H23 119.8 . .
C18 C23 H23 119.8 . .
O4 C24 O3 125.4(11) . .
O4 C24 C20 117.2(11) . .
O3 C24 C20 117.4(10) . .
N3 C25 C26 121.1(15) . .
N3 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C25 C26 C27 121.0(13) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C28 C27 C26 116.1(13) . .
C28 C27 C30 123.0(12) . .
C26 C27 C30 120.8(12) . .
C29 C28 C27 121.7(14) . .
C29 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C28 C29 N3 123.5(14) . .
C28 C29 H29 118.2 . .
N3 C29 H29 118.2 . .
C31 C30 C35 119.9(13) . .
C31 C30 C27 118.7(10) . .
C35 C30 C27 121.4(12) . .
C32 C31 C30 120.0(11) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C33 C32 C31 121.3(12) . .
C33 C32 C36 119.6(12) . .
C31 C32 C36 119.1(11) . .
C32 C33 C34 118.5(13) . .
C32 C33 H33 120.8 . .
C34 C33 H33 120.8 . .
C35 C34 C33 120.4(12) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C30 119.7(14) . .
C34 C35 H35 120.2 . .
C30 C35 H35 120.2 . .
O6 C36 O5 124.1(11) . .
O6 C36 C32 118.6(10) . .
O5 C36 C32 117.3(11) . .
C37 O9 C40 108(2) . .
O9 C37 C38 111(2) . .
O9 C37 H37A 109.5 . .
C38 C37 H37A 109.5 . .
O9 C37 H37B 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 108.1 . .
O10 C38 C37 108(2) . .
O10 C38 H38A 110.1 . .
C37 C38 H38A 110.1 . .
O10 C38 H38B 110.1 . .
C37 C38 H38B 110.1 . .
H38A C38 H38B 108.5 . .
C38 O10 C39 112.5(19) . .
O10 C39 C40 109(2) . .
O10 C39 H39A 109.9 . .
C40 C39 H39A 109.9 . .
O10 C39 H39B 109.9 . .
C40 C39 H39B 109.9 . .
H39A C39 H39B 108.3 . .
O9 C40 C39 116(2) . .
O9 C40 H40A 108.2 . .
C39 C40 H40A 108.2 . .
O9 C40 H40B 108.2 . .
C39 C40 H40B 108.2 . .
H40A C40 H40B 107.4 . .
C44 O11 C41 114(3) . .
O11 C41 C42 110(3) . .
O11 C41 H41A 109.7 . .
C42 C41 H41A 109.7 . .
O11 C41 H41B 109.7 . .
C42 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
O12 C42 C41 108(3) . .
O12 C42 H42A 110.1 . .
C41 C42 H42A 110.1 . .
O12 C42 H42B 110.1 . .
C41 C42 H42B 110.1 . .
H42A C42 H42B 108.4 . .
C42 O12 C43 113(3) . .
O12 C43 C44 109(3) . .
O12 C43 H43A 109.9 . .
C44 C43 H43A 109.9 . .
O12 C43 H43B 109.9 . .
C44 C43 H43B 109.9 . .
H43A C43 H43B 108.3 . .
O11 C44 C43 126(3) . .
O11 C44 H44A 105.7 . .
C43 C44 H44A 105.7 . .
O11 C44 H44B 105.7 . .
C43 C44 H44B 105.7 . .
H44A C44 H44B 106.2 . .
C48 O13 C45 115(3) . .
O13 C45 C46 109(3) . .
O13 C45 H45A 109.9 . .
C46 C45 H45A 109.9 . .
O13 C45 H45B 109.9 . .
C46 C45 H45B 109.9 . .
H45A C45 H45B 108.3 . .
O14 C46 C45 102(3) . .
O14 C46 H46A 111.3 . .
C45 C46 H46A 111.3 . .
O14 C46 H46B 111.3 . .
C45 C46 H46B 111.3 . .
H46A C46 H46B 109.2 . .
C46 O14 C47 112(3) . .
C48 C47 O14 107(3) . .
C48 C47 H47A 110.2 . .
O14 C47 H47A 110.2 . .
C48 C47 H47B 110.2 . .
O14 C47 H47B 110.2 . .
H47A C47 H47B 108.5 . .
O13 C48 C47 126(3) . .
O13 C48 H48A 105.8 . .
C47 C48 H48A 105.8 . .
O13 C48 H48B 105.8 . .
C47 C48 H48B 105.8 . .
H48A C48 H48B 106.2 . .
C52 O15 C49 109(3) . .
O15 C49 C50 107(3) . .
O15 C49 H49A 110.3 . .
C50 C49 H49A 110.3 . .
O15 C49 H49B 110.3 . .
C50 C49 H49B 110.3 . .
H49A C49 H49B 108.5 . .
O16 C50 C49 106(3) . .
O16 C50 H50A 110.4 . .
C49 C50 H50A 110.4 . .
O16 C50 H50B 110.4 . .
C49 C50 H50B 110.4 . .
H50A C50 H50B 108.6 . .
C50 O16 C51 113(3) . .
O16 C51 C52 108(3) . .
O16 C51 H51A 110.2 . .
C52 C51 H51A 110.2 . .
O16 C51 H51B 110.2 . .
C52 C51 H51B 110.2 . .
H51A C51 H51B 108.5 . .
O15 C52 C51 119(3) . .
O15 C52 H52A 107.6 . .
C51 C52 H52A 107.6 . .
O15 C52 H52B 107.6 . .
C51 C52 H52B 107.6 . .
H52A C52 H52B 107.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O6 2.405(10) 2_766
Ce1 O2 2.412(9) 2_565
Ce1 O3 2.422(9) 2_676
Ce1 O1 2.433(8) .
Ce1 O4 2.435(8) 1_544
Ce1 O5 2.462(9) 1_454
Ce1 O7 2.559(10) .
Ce1 O8 2.690(10) .
I1 Cu1 2.696(2) 2_776
I1 Cu1 2.701(2) .
I1 Cu2 2.732(2) .
I1 Cu3 2.851(3) .
I2 Cu2 2.635(2) .
I2 Cu4 2.708(2) .
I2 Cu1 2.716(2) .
I3 Cu3 2.569(2) .
I3 Cu1 2.694(2) .
I3 Cu4 2.763(3) .
I4 Cu4 2.642(2) .
I4 Cu3 2.682(2) .
I4 Cu2 2.717(2) .
Cu1 I1 2.696(2) 2_776
Cu1 Cu4 2.714(3) .
Cu1 Cu3 2.793(3) .
Cu1 Cu1 2.838(4) 2_776
Cu1 Cu2 2.842(3) .
Cu2 N1 2.016(10) .
Cu2 Cu4 2.654(3) .
Cu2 Cu3 2.719(3) .
Cu3 N2 2.026(10) .
Cu3 Cu4 2.670(3) .
Cu4 N3 2.023(11) .
O1 C12 1.297(13) .
O2 C12 1.260(14) .
O2 Ce1 2.412(9) 2_565
O3 C24 1.283(15) .
O3 Ce1 2.422(9) 2_676
O4 C24 1.268(14) .
O4 Ce1 2.435(8) 1_566
O5 C36 1.276(14) .
O5 Ce1 2.462(9) 1_656
O6 C36 1.255(15) .
O6 Ce1 2.405(10) 2_766
O7 H7A 0.997(17) .
O7 H7B 1.000(17) .
O8 H8A 0.951(18) .
O8 H8B 0.957(18) .
N1 C1 1.332(17) .
N1 C5 1.333(16) .
N2 C17 1.320(17) .
N2 C13 1.366(18) .
N3 C29 1.361(18) .
N3 C25 1.371(19) .
C1 C2 1.378(19) .
C1 H1 0.9300 .
C2 C3 1.399(18) .
C2 H2 0.9300 .
C3 C4 1.392(18) .
C3 C6 1.486(17) .
C4 C5 1.384(17) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.389(15) .
C6 C11 1.411(16) .
C7 C8 1.385(15) .
C7 H7 0.9300 .
C8 C9 1.407(15) .
C8 C12 1.487(15) .
C9 C10 1.367(17) .
C9 H9 0.9300 .
C10 C11 1.378(18) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C13 C14 1.325(18) .
C13 H13 0.9300 .
C14 C15 1.409(18) .
C14 H14 0.9300 .
C15 C16 1.454(17) .
C15 C18 1.483(16) .
C16 C17 1.362(18) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C23 1.401(18) .
C18 C19 1.416(16) .
C19 C20 1.373(15) .
C19 H19 0.9300 .
C20 C21 1.386(18) .
C20 C24 1.488(16) .
C21 C22 1.374(19) .
C21 H21 0.9300 .
C22 C23 1.386(18) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C25 C26 1.38(2) .
C25 H25 0.9300 .
C26 C27 1.392(18) .
C26 H26 0.9300 .
C27 C28 1.376(18) .
C27 C30 1.499(18) .
C28 C29 1.332(19) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.401(18) .
C30 C35 1.417(19) .
C31 C32 1.396(17) .
C31 H31 0.9300 .
C32 C33 1.373(17) .
C32 C36 1.508(17) .
C33 C34 1.45(2) .
C33 H33 0.9300 .
C34 C35 1.37(2) .
C34 H34 0.9300 .
C35 H35 0.9300 .
O9 C37 1.393(16) .
O9 C40 1.409(16) .
C37 C38 1.449(17) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 O10 1.430(16) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
O10 C39 1.435(16) .
C39 C40 1.445(17) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
O11 C44 1.36(2) .
O11 C41 1.38(2) .
C41 C42 1.45(2) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 O12 1.40(2) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
O12 C43 1.41(2) .
C43 C44 1.42(2) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
O13 C48 1.35(2) .
O13 C45 1.38(2) .
C45 C46 1.46(2) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 O14 1.41(2) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
O14 C47 1.42(2) .
C47 C48 1.42(2) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
O15 C52 1.38(2) .
O15 C49 1.38(2) .
C49 C50 1.45(2) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 O16 1.41(2) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
O16 C51 1.41(2) .
C51 C52 1.43(2) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O8 0.997(17) 2.15(6) 3.047(15) 148(9) 2_565
O7 H7A O2 0.997(17) 2.37(4) 3.051(13) 124(3) .
O7 H7B O12 1.000(17) 1.78(4) 2.77(3) 171(5) .
O8 H8B O13 0.957(18) 2.10(5) 3.02(4) 162(10) 1_454
