#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:49:25 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/04/4350463.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_4350463
loop_
_publ_author_name
'Estrader, Marta'
'Ribas, Joan'
'Tangoulis, Vassilis'
'Solans, Xavier'
'Font-Bardía, Merce'
'Maestro, Miguel'
'Diaz, Carmen'
_publ_section_title
;
 Synthesis, crystal structure, and magnetic studies of one-dimensional
 cyano-bridged Ln3+-Cr3+ complexes with bpy as a blocking ligand.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8239
_journal_page_last               8250
_journal_paper_doi               10.1021/ic060942q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
'C26 H22 Ce Cr N10 O3, 7/2(C10 H8 N2), 4(H2 O)'
_chemical_formula_sum            'C61 H58 Ce Cr N17 O7'
_chemical_formula_weight         1333.36
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.396(6)
_cell_length_b                   20.883(5)
_cell_length_c                   22.885(8)
_cell_measurement_temperature    293(2)
_cell_volume                     12137(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.732
_diffrn_measured_fraction_theta_max 0.732
_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  0.1234
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            65433
_diffrn_reflns_theta_full        31.71
_diffrn_reflns_theta_max         31.71
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         15394
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0175P)²+18.6087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                14595
_reflns_number_total             15394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060942qsi20060630_104750.cif
_cod_data_source_block           complex_2
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               4350463
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -y-1/2, 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
Cr1 Cr 0.34584(2) 0.31795(3) 0.5000 0.01950(12) Uani 1 2 d S
Cr2 Cr 0.35018(2) 0.36885(3) 0.0000 0.01661(12) Uani 1 2 d S
Ce Ce 0.301895(5) 0.335545(8) 0.248794(6) 0.01864(5) Uani 1 1 d .
O1 O 0.36005(8) 0.24254(10) 0.23473(11) 0.0300(5) Uani 1 1 d .
O2 O 0.39721(7) 0.36442(9) 0.26115(9) 0.0216(4) Uani 1 1 d .
O3 O 0.31645(9) 0.45119(11) 0.23717(12) 0.0346(5) Uani 1 1 d .
N7 N 0.22023(14) 0.3025(2) 0.5000 0.0289(8) Uani 1 2 d S
N6 N 0.33112(9) 0.31713(15) 0.36006(11) 0.0296(6) Uani 1 1 d .
N8 N 0.47079(14) 0.34610(18) 0.5000 0.0240(7) Uani 1 2 d S
N9 N 0.32317(18) 0.4705(2) 0.5000 0.0348(9) Uani 1 2 d S
N10 N 0.3760(2) 0.1667(2) 0.5000 0.0463(12) Uani 1 2 d S
N11 N 0.33365(9) 0.35704(13) 0.14030(11) 0.0240(5) Uani 1 1 d .
N12 N 0.22531(14) 0.3372(2) 0.0000 0.0292(8) Uani 1 2 d S
N13 N 0.47799(13) 0.37796(16) 0.0000 0.0223(7) Uani 1 2 d S
N14 N 0.3673(2) 0.2138(2) 0.0000 0.0447(11) Uani 1 2 d S
N15 N 0.34328(16) 0.52383(19) 0.0000 0.0307(8) Uani 1 2 d S
N1 N 0.21130(10) 0.37851(12) 0.20131(11) 0.0229(5) Uani 1 1 d .
N2 N 0.23198(10) 0.40696(15) 0.31435(13) 0.0339(7) Uani 1 1 d .
C1 C 0.20264(11) 0.36693(14) 0.14423(14) 0.0240(6) Uani 1 1 d .
H1 H 0.2292 0.3473 0.1228 0.029 Uiso 1 1 calc R
C2 C 0.15615(12) 0.38270(16) 0.11560(15) 0.0298(6) Uani 1 1 d .
H2 H 0.1521 0.3746 0.0759 0.036 Uiso 1 1 calc R
C3 C 0.11582(13) 0.41085(18) 0.14783(16) 0.0366(7) Uani 1 1 d .
H3 H 0.0838 0.4211 0.1305 0.044 Uiso 1 1 calc R
C4 C 0.12493(13) 0.42320(18) 0.20656(16) 0.0347(7) Uani 1 1 d .
H4 H 0.0996 0.4443 0.2287 0.042 Uiso 1 1 calc R
C5 C 0.17190(12) 0.40404(16) 0.23241(14) 0.0294(6) Uani 1 1 d D
C6 C 0.18330(13) 0.42002(16) 0.29358(14) 0.0295(6) Uani 1 1 d D
C7 C 0.14483(16) 0.4471(2) 0.32972(19) 0.0465(9) Uani 1 1 d .
H7 H 0.1112 0.4555 0.3156 0.056 Uiso 1 1 calc R
C8 C 0.15807(19) 0.4612(3) 0.3870(2) 0.0611(13) Uani 1 1 d .
H8 H 0.1322 0.4751 0.4128 0.073 Uiso 1 1 calc R
C9 C 0.2103(2) 0.4546(3) 0.4062(2) 0.0638(14) Uani 1 1 d .
H9 H 0.2208 0.4692 0.4428 0.077 Uiso 1 1 calc R
C10 C 0.24561(17) 0.4254(2) 0.36816(18) 0.0510(11) Uani 1 1 d .
H10 H 0.2800 0.4184 0.3807 0.061 Uiso 1 1 calc R
N3 N 0.22365(10) 0.26169(13) 0.29687(11) 0.0263(5) Uani 1 1 d .
N4 N 0.25310(10) 0.24081(13) 0.18577(11) 0.0249(5) Uani 1 1 d .
C11 C 0.21136(16) 0.2691(2) 0.35338(18) 0.0496(11) Uani 1 1 d .
H11 H 0.2325 0.2957 0.3760 0.060 Uiso 1 1 calc R
C12 C 0.1687(3) 0.2393(4) 0.3800(3) 0.102(3) Uani 1 1 d .
H12 H 0.1639 0.2400 0.4203 0.123 Uiso 1 1 calc R
C13 C 0.1333(3) 0.2082(5) 0.3424(3) 0.139(4) Uani 1 1 d .
H13 H 0.1004 0.1956 0.3563 0.167 Uiso 1 1 calc R
C14 C 0.1468(2) 0.1962(4) 0.2853(3) 0.089(2) Uani 1 1 d .
H14 H 0.1264 0.1692 0.2622 0.106 Uiso 1 1 calc R
C15 C 0.19156(14) 0.2253(2) 0.26276(17) 0.0384(8) Uani 1 1 d D
C16 C 0.20713(12) 0.21392(17) 0.20207(14) 0.0294(7) Uani 1 1 d D
C17 C 0.17695(13) 0.17683(18) 0.16457(15) 0.0343(7) Uani 1 1 d .
H17 H 0.1454 0.1591 0.1774 0.041 Uiso 1 1 calc R
C18 C 0.19412(14) 0.16624(18) 0.10765(17) 0.0373(8) Uani 1 1 d .
H18 H 0.1738 0.1431 0.0813 0.045 Uiso 1 1 calc R
C19 C 0.24220(16) 0.19121(19) 0.09161(17) 0.0418(8) Uani 1 1 d .
H19 H 0.2559 0.1834 0.0546 0.050 Uiso 1 1 calc R
C20 C 0.27000(14) 0.22822(17) 0.13149(14) 0.0328(7) Uani 1 1 d .
C21 C 0.33978(10) 0.31663(14) 0.40854(12) 0.0203(5) Uani 1 1 d .
C22 C 0.26542(16) 0.3060(2) 0.5000 0.0271(9) Uani 1 2 d S
C23 C 0.42696(14) 0.33826(18) 0.5000 0.0176(7) Uani 1 2 d S
C24 C 0.33058(17) 0.4172(2) 0.5000 0.0246(8) Uani 1 2 d S
C25 C 0.36310(18) 0.2197(2) 0.5000 0.0255(8) Uani 1 2 d S
C26 C 0.34385(10) 0.36459(14) 0.09106(12) 0.0203(5) Uani 1 1 d .
C27 C 0.26964(17) 0.3509(2) 0.0000 0.0273(8) Uani 1 2 d S
C28 C 0.43119(15) 0.37709(19) 0.0000 0.0191(7) Uani 1 2 d S
C29 C 0.3620(2) 0.2683(3) 0.0000 0.0395(12) Uani 1 2 d S
C30 C 0.34309(17) 0.4710(2) 0.0000 0.0256(8) Uani 1 2 d S
N16 N 0.47034(10) 0.27038(13) 0.30618(11) 0.0245(5) Uani 1 1 d .
N17 N 0.45689(10) 0.24798(13) 0.18756(12) 0.0274(5) Uani 1 1 d .
C31 C 0.46894(13) 0.26569(19) 0.36475(15) 0.0339(7) Uani 1 1 d .
H31 H 0.4477 0.2939 0.3856 0.041 Uiso 1 1 calc R
C32 C 0.4975(3) 0.2212(4) 0.3949(2) 0.0834(19) Uani 1 1 d .
H32 H 0.4895 0.2114 0.4335 0.100 Uiso 1 1 calc R
C33 C 0.5390(4) 0.1910(5) 0.3663(4) 0.144(4) Uani 1 1 d .
H33 H 0.5654 0.1702 0.3870 0.173 Uiso 1 1 calc R
C34 C 0.5393(3) 0.1930(4) 0.3053(3) 0.103(3) Uani 1 1 d .
H34 H 0.5630 0.1681 0.2842 0.124 Uiso 1 1 calc R
C35 C 0.50398(16) 0.2323(2) 0.27661(16) 0.0429(9) Uani 1 1 d D
C36 C 0.50342(12) 0.23718(15) 0.21237(13) 0.0267(6) Uani 1 1 d D
C37 C 0.54924(14) 0.2296(2) 0.18029(17) 0.0397(8) Uani 1 1 d .
H37 H 0.5806 0.2197 0.1992 0.048 Uiso 1 1 calc R
C38 C 0.54849(16) 0.2367(2) 0.11988(19) 0.0473(10) Uani 1 1 d .
H38 H 0.5788 0.2325 0.0974 0.057 Uiso 1 1 calc R
C39 C 0.50151(18) 0.2501(2) 0.09578(17) 0.0483(9) Uani 1 1 d .
H39 H 0.4992 0.2576 0.0558 0.058 Uiso 1 1 calc R
C40 C 0.45603(16) 0.2530(2) 0.13016(18) 0.0444(9) Uani 1 1 d .
H40 H 0.4238 0.2587 0.1117 0.053 Uiso 1 1 calc R
N18 N 0.40480(11) 0.51109(14) 0.19828(14) 0.0347(6) Uani 1 1 d .
N19 N 0.41624(10) 0.48194(13) 0.31381(13) 0.0304(6) Uani 1 1 d .
C41 C 0.4067(2) 0.5155(2) 0.1415(2) 0.0572(12) Uani 1 1 d .
H41 H 0.3801 0.4953 0.1204 0.069 Uiso 1 1 calc R
C42 C 0.4452(2) 0.5481(3) 0.1095(3) 0.0703(15) Uani 1 1 d .
H42 H 0.4465 0.5466 0.0689 0.084 Uiso 1 1 calc R
C43 C 0.48143(19) 0.5829(2) 0.1422(2) 0.0537(11) Uani 1 1 d .
H43 H 0.5066 0.6079 0.1234 0.064 Uiso 1 1 calc R
C44 C 0.47990(15) 0.58036(18) 0.20298(18) 0.0397(8) Uani 1 1 d .
H44 H 0.5042 0.6030 0.2253 0.048 Uiso 1 1 calc R
C45 C 0.44122(13) 0.54328(18) 0.22978(16) 0.0341(7) Uani 1 1 d D
C46 C 0.43829(12) 0.53662(16) 0.29278(16) 0.0305(7) Uani 1 1 d D
C47 C 0.45879(16) 0.5841(2) 0.3290(2) 0.0469(10) Uani 1 1 d .
H47 H 0.4750 0.6205 0.3140 0.056 Uiso 1 1 calc R
C48 C 0.4538(2) 0.5741(3) 0.3888(3) 0.0816(19) Uani 1 1 d .
H48 H 0.4661 0.6050 0.4146 0.098 Uiso 1 1 calc R
C49 C 0.4317(3) 0.5211(4) 0.4099(3) 0.092(2) Uani 1 1 d .
H49 H 0.4298 0.5141 0.4499 0.110 Uiso 1 1 calc R
C50 C 0.41168(18) 0.4770(3) 0.3710(2) 0.0599(13) Uani 1 1 d .
H50 H 0.3939 0.4417 0.3860 0.072 Uiso 1 1 calc R
N20 N 0.3264(3) 0.1315(3) 0.2902(3) 0.0965(19) Uani 1 1 d .
N21 N 0.25515(15) 0.03466(19) 0.18452(17) 0.0517(9) Uani 1 1 d .
C51 C 0.3220(5) 0.1422(5) 0.3477(4) 0.153(5) Uani 1 1 d .
H51 H 0.3513 0.1595 0.3663 0.184 Uiso 1 1 calc R
C52 C 0.2781(6) 0.1302(5) 0.3824(5) 0.184(6) Uani 1 1 d .
H52 H 0.2769 0.1454 0.4205 0.221 Uiso 1 1 calc R
C53 C 0.2373(5) 0.0964(4) 0.3604(4) 0.146(4) Uani 1 1 d .
H53 H 0.2067 0.0878 0.3812 0.175 Uiso 1 1 calc R
C54 C 0.2460(3) 0.0755(3) 0.3032(3) 0.0854(19) Uani 1 1 d .
H54 H 0.2211 0.0477 0.2873 0.102 Uiso 1 1 calc R
C55 C 0.2873(2) 0.0919(2) 0.2685(2) 0.0664(14) Uani 1 1 d D
C56 C 0.29284(15) 0.0723(2) 0.20708(19) 0.0411(8) Uani 1 1 d D
C57 C 0.3336(2) 0.0946(3) 0.1739(3) 0.0752(16) Uani 1 1 d .
H57 H 0.3601 0.1198 0.1896 0.090 Uiso 1 1 calc R
C58 C 0.3331(3) 0.0769(4) 0.1134(4) 0.115(3) Uani 1 1 d .
H58 H 0.3592 0.0913 0.0881 0.138 Uiso 1 1 calc R
C59 C 0.2932(2) 0.0381(3) 0.0935(3) 0.0673(14) Uani 1 1 d .
H59 H 0.2919 0.0271 0.0541 0.081 Uiso 1 1 calc R
C60 C 0.25682(17) 0.0162(2) 0.1296(2) 0.0513(10) Uani 1 1 d .
H60 H 0.2319 -0.0128 0.1159 0.062 Uiso 1 1 calc R
O1W O 0.59441(13) 0.35212(18) 0.0000 0.0366(8) Uani 1 2 d S
O2W O 0.10667(15) 0.32369(19) 0.5000 0.0435(9) Uani 1 2 d S
O3W O 0.62259(12) 0.22252(15) 0.0000 0.0288(7) Uani 1 2 d S
O4W O 0.08132(15) 0.1970(2) 0.5000 0.0494(10) Uani 1 2 d S
O5W O 0.16628(19) 0.1075(3) 0.5000 0.0635(13) Uani 1 2 d S
O6W O 0.55032(17) 0.12271(19) 0.0000 0.0487(10) Uani 1 2 d S
07W O 0.39464(18) -0.0055(2) 0.0000 0.0585(12) Uani 1 2 d S
O8W O 0.4404(2) 0.1131(3) 0.0178(3) 0.062(3) Uani 0.50 1 d P
C61 C 0.0000 0.5000 0.08977(17) 0.069(2) Uani 1 2 d SD
C62 C -0.02429(18) 0.44999(15) 0.11986(15) 0.0721(16) Uani 1 1 d D
C63 C -0.02327(18) 0.44927(14) 0.18081(16) 0.0828(17) Uani 0.50 1 d PD
C64 C 0.0000 0.5000 0.21091(16) 0.093(3) Uani 1 2 d SD
C65 C 0.0000 0.5000 0.27188(16) 0.213(12) Uani 1 2 d SD
C66 C 0.0201(3) 0.55271(17) 0.30195(16) 0.253(10) Uani 0.50 1 d PD
C67 C 0.0211(2) 0.55213(15) 0.36291(16) 0.097(2) Uani 1 1 d D
C68 C 0.0000 0.5000 0.39297(19) 0.100(3) Uani 1 2 d SD
N22 N -0.02327(18) 0.44927(14) 0.18081(16) 0.0828(17) Uani 0.50 1 d P
N23 N 0.0201(3) 0.55271(17) 0.30195(16) 0.253(10) Uani 0.50 1 d P
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'
Cr Cr 0.3209 0.6236 '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'
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'
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
C22 Cr1 C25 95.10(19) . .
C22 Cr1 C21 85.73(7) . .
C25 Cr1 C21 90.14(8) . .
C22 Cr1 C21 85.73(7) . 6_556
C25 Cr1 C21 90.14(8) . 6_556
C21 Cr1 C21 171.45(15) . 6_556
C22 Cr1 C23 175.33(18) . .
C25 Cr1 C23 89.57(16) . .
C21 Cr1 C23 94.27(7) . .
C21 Cr1 C23 94.27(7) 6_556 .
C22 Cr1 C24 86.37(18) . .
C25 Cr1 C24 178.53(17) . .
C21 Cr1 C24 89.97(8) . .
C21 Cr1 C24 89.97(8) 6_556 .
C23 Cr1 C24 88.96(16) . .
C28 Cr2 C27 174.39(18) . .
C28 Cr2 C26 94.60(7) . 6
C27 Cr2 C26 85.22(7) . 6
C28 Cr2 C26 94.60(7) . .
C27 Cr2 C26 85.22(7) . .
C26 Cr2 C26 169.92(15) 6 .
C28 Cr2 C29 86.61(17) . .
C27 Cr2 C29 87.77(19) . .
C26 Cr2 C29 88.22(8) 6 .
C26 Cr2 C29 88.22(8) . .
C28 Cr2 C30 90.04(16) . .
C27 Cr2 C30 95.57(18) . .
C26 Cr2 C30 92.06(8) 6 .
C26 Cr2 C30 92.06(8) . .
C29 Cr2 C30 176.65(18) . .
O3 Ce O1 132.15(7) . .
O3 Ce O2 68.35(7) . .
O1 Ce O2 68.02(7) . .
O3 Ce N11 71.71(9) . .
O1 Ce N11 80.13(8) . .
O2 Ce N11 76.78(7) . .
O3 Ce N6 101.67(9) . .
O1 Ce N6 81.07(9) . .
O2 Ce N6 70.15(7) . .
N11 Ce N6 146.16(7) . .
O3 Ce N1 75.99(7) . .
O1 Ce N1 136.18(8) . .
O2 Ce N1 141.97(7) . .
N11 Ce N1 79.96(8) . .
N6 Ce N1 131.81(8) . .
O3 Ce N4 136.01(8) . .
O1 Ce N4 68.49(7) . .
O2 Ce N4 131.90(7) . .
N11 Ce N4 76.53(8) . .
N6 Ce N4 121.40(9) . .
N1 Ce N4 69.08(8) . .
O3 Ce N3 134.77(8) . .
O1 Ce N3 92.49(8) . .
O2 Ce N3 141.96(7) . .
N11 Ce N3 133.72(7) . .
N6 Ce N3 74.88(8) . .
N1 Ce N3 74.40(8) . .
N4 Ce N3 58.59(8) . .
O3 Ce N2 67.97(9) . .
O1 Ce N2 152.01(9) . .
O2 Ce N2 115.40(8) . .
N11 Ce N2 127.83(9) . .
N6 Ce N2 74.90(9) . .
N1 Ce N2 59.40(8) . .
N4 Ce N2 112.61(8) . .
N3 Ce N2 67.69(9) . .
C21 N6 Ce 170.8(3) . .
C26 N11 Ce 174.6(2) . .
C5 N1 C1 117.7(3) . .
C5 N1 Ce 123.8(2) . .
C1 N1 Ce 118.06(19) . .
C10 N2 C6 120.2(3) . .
C10 N2 Ce 119.3(2) . .
C6 N2 Ce 120.4(2) . .
N1 C1 C2 123.6(3) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 118.4(3) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C4 C3 C2 118.0(3) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C3 C4 C5 120.1(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
N1 C5 C4 122.0(3) . .
N1 C5 C6 116.8(3) . .
C4 C5 C6 120.6(3) . .
N2 C6 C7 120.8(3) . .
N2 C6 C5 118.0(3) . .
C7 C6 C5 121.2(3) . .
C8 C7 C6 118.4(4) . .
C8 C7 H7 120.8 . .
C6 C7 H7 120.8 . .
C7 C8 C9 120.3(4) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 117.2(4) . .
C10 C9 H9 121.4 . .
C8 C9 H9 121.4 . .
N2 C10 C9 122.4(4) . .
N2 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
C11 N3 C15 118.6(3) . .
C11 N3 Ce 119.4(2) . .
C15 N3 Ce 121.2(2) . .
C20 N4 C16 116.9(3) . .
C20 N4 Ce 118.9(2) . .
C16 N4 Ce 123.1(2) . .
N3 C11 C12 123.6(4) . .
N3 C11 H11 118.2 . .
C12 C11 H11 118.2 . .
C11 C12 C13 116.0(6) . .
C11 C12 H12 122.0 . .
C13 C12 H12 122.0 . .
C14 C13 C12 120.5(6) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 118.5(6) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
N3 C15 C14 121.5(4) . .
N3 C15 C16 118.2(3) . .
C14 C15 C16 120.2(4) . .
N4 C16 C17 122.7(3) . .
N4 C16 C15 115.4(3) . .
C17 C16 C15 121.9(3) . .
C16 C17 C18 119.7(3) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 117.9(3) . .
C19 C18 H18 121.1 . .
C17 C18 H18 121.1 . .
C18 C19 C20 119.1(4) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
N4 C20 C19 123.7(3) . .
N6 C21 Cr1 172.9(2) . .
N7 C22 Cr1 176.7(5) . .
N8 C23 Cr1 176.7(4) . .
N9 C24 Cr1 179.0(4) . .
N10 C25 Cr1 175.6(5) . .
N11 C26 Cr2 170.0(2) . .
N12 C27 Cr2 176.2(4) . .
N13 C28 Cr2 176.1(4) . .
N14 C29 Cr2 178.5(5) . .
N15 C30 Cr2 174.9(4) . .
C31 N16 C35 118.3(3) . .
C40 N17 C36 117.0(3) . .
N16 C31 C32 122.6(4) . .
N16 C31 H31 118.7 . .
C32 C31 H31 118.7 . .
C31 C32 C33 118.2(6) . .
C31 C32 H32 120.9 . .
C33 C32 H32 120.9 . .
C32 C33 C34 117.5(7) . .
C32 C33 H33 121.2 . .
C34 C33 H33 121.2 . .
C35 C34 C33 119.2(6) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
N16 C35 C34 121.5(4) . .
N16 C35 C36 117.0(3) . .
C34 C35 C36 121.4(4) . .
N17 C36 C37 122.7(3) . .
N17 C36 C35 116.5(3) . .
C37 C36 C35 120.9(3) . .
C36 C37 C38 120.2(3) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C39 C38 C37 116.3(4) . .
C39 C38 H38 121.9 . .
C37 C38 H38 121.9 . .
C38 C39 C40 120.7(4) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
N17 C40 C39 122.9(4) . .
N17 C40 H40 118.5 . .
C39 C40 H40 118.5 . .
C41 N18 C45 118.1(4) . .
C50 N19 C46 116.9(4) . .
N18 C41 C42 125.5(5) . .
N18 C41 H41 117.2 . .
C42 C41 H41 117.2 . .
C43 C42 C41 115.9(5) . .
C43 C42 H42 122.0 . .
C41 C42 H42 122.0 . .
C42 C43 C44 119.9(5) . .
C42 C43 H43 120.1 . .
C44 C43 H43 120.1 . .
C45 C44 C43 118.7(4) . .
C45 C44 H44 120.6 . .
C43 C44 H44 120.6 . .
N18 C45 C44 121.6(3) . .
N18 C45 C46 116.6(3) . .
C44 C45 C46 121.8(3) . .
N19 C46 C47 122.7(3) . .
N19 C46 C45 117.0(3) . .
C47 C46 C45 120.3(4) . .
C48 C47 C46 116.4(4) . .
C48 C47 H47 121.8 . .
C46 C47 H47 121.8 . .
C49 C48 C47 121.4(6) . .
C49 C48 H48 119.3 . .
C47 C48 H48 119.3 . .
C48 C49 C50 118.5(6) . .
C48 C49 H49 120.7 . .
C50 C49 H49 120.7 . .
N19 C50 C49 123.8(5) . .
N19 C50 H50 118.1 . .
C49 C50 H50 118.1 . .
C51 N20 C55 113.1(7) . .
C60 N21 C56 121.1(4) . .
N20 C51 C52 126.6(10) . .
N20 C51 H51 116.7 . .
C52 C51 H51 116.7 . .
C53 C52 C51 119.8(11) . .
C53 C52 H52 120.1 . .
C51 C52 H52 120.1 . .
C52 C53 C54 113.1(11) . .
C52 C53 H53 123.5 . .
C54 C53 H53 123.5 . .
C55 C54 C53 126.1(8) . .
C55 C54 H54 116.9 . .
C53 C54 H54 116.9 . .
C54 C55 N20 119.7(6) . .
C54 C55 C56 124.2(5) . .
N20 C55 C56 116.0(5) . .
N21 C56 C57 121.7(5) . .
N21 C56 C55 117.5(4) . .
C57 C56 C55 120.7(5) . .
C56 C57 C58 116.4(6) . .
C56 C57 H57 121.8 . .
C58 C57 H57 121.8 . .
C59 C58 C57 118.6(7) . .
C59 C58 H58 120.7 . .
C57 C58 H58 120.7 . .
C60 C59 C58 120.8(6) . .
C60 C59 H59 119.6 . .
C58 C59 H59 119.6 . .
N21 C60 C59 121.2(5) . .
N21 C60 H60 119.4 . .
C59 C60 H60 119.4 . .
C62 C61 C62 120.82(19) . 2_565
C61 C62 C63 119.58(12) . .
C64 C63 C62 119.56(12) . .
C63 C64 N22 120.82(18) . 2_565
C63 C64 C63 120.82(18) . 2_565
N22 C64 C63 0.0(3) 2_565 2_565
C63 C64 C65 119.59(9) . .
N22 C64 C65 119.59(9) 2_565 .
C63 C64 C65 119.59(9) 2_565 .
N23 C65 C66 0.0(5) 2_565 2_565
N23 C65 C66 120.90(19) 2_565 .
C66 C65 C66 120.90(19) 2_565 .
N23 C65 C64 119.55(10) 2_565 .
C66 C65 C64 119.55(10) 2_565 .
C66 C65 C64 119.55(10) . .
C65 C66 C67 119.53(12) . .
C68 C67 C66 119.53(12) . .
C67 C68 C67 120.9(2) 2_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 C22 2.058(4) .
Cr1 C25 2.098(5) .
Cr1 C21 2.099(3) .
Cr1 C21 2.099(3) 6_556
Cr1 C23 2.103(4) .
Cr1 C24 2.108(5) .
Cr2 C28 2.065(4) .
Cr2 C27 2.079(4) .
Cr2 C26 2.092(3) 6
Cr2 C26 2.092(3) .
Cr2 C29 2.121(7) .
Cr2 C30 2.142(5) .
Ce O3 2.458(2) .
Ce O1 2.461(2) .
Ce O2 2.511(2) .
Ce N11 2.649(3) .
Ce N6 2.680(3) .
Ce N1 2.698(3) .
Ce N4 2.744(3) .
Ce N3 2.746(3) .
Ce N2 2.762(2) .
N7 C22 1.150(5) .
N6 C21 1.131(4) .
N8 C23 1.125(5) .
N9 C24 1.130(6) .
N10 C25 1.155(6) .
N11 C26 1.167(4) .
N12 C27 1.161(5) .
N13 C28 1.189(5) .
N14 C29 1.147(8) .
N15 C30 1.102(6) .
N1 C5 1.339(4) .
N1 C1 1.346(4) .
N2 C10 1.336(5) .
N2 C6 1.352(4) .
C1 C2 1.390(4) .
C1 H1 0.9300 .
C2 C3 1.392(5) .
C2 H2 0.9300 .
C3 C4 1.388(5) .
C3 H3 0.9300 .
C4 C5 1.390(4) .
C4 H4 0.9300 .
C5 C6 1.468(4) .
C6 C7 1.400(5) .
C7 C8 1.384(6) .
C7 H7 0.9300 .
C8 C9 1.403(7) .
C8 H8 0.9300 .
C9 C10 1.391(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
N3 C11 1.339(5) .
N3 C15 1.361(4) .
N4 C20 1.340(4) .
N4 C16 1.348(4) .
C11 C12 1.390(7) .
C11 H11 0.9300 .
C12 C13 1.405(9) .
C12 H12 0.9300 .
C13 C14 1.375(9) .
C13 H13 0.9300 .
C14 C15 1.389(6) .
C14 H14 0.9300 .
C15 C16 1.463(5) .
C16 C17 1.387(5) .
C17 C18 1.391(5) .
C17 H17 0.9300 .
C18 C19 1.378(5) .
C18 H18 0.9300 .
C19 C20 1.389(5) .
C19 H19 0.9300 .
N16 C31 1.344(4) .
N16 C35 1.349(5) .
N17 C40 1.318(5) .
N17 C36 1.330(4) .
C31 C32 1.366(7) .
C31 H31 0.9300 .
C32 C33 1.391(10) .
C32 H32 0.9300 .
C33 C34 1.396(10) .
C33 H33 0.9300 .
C34 C35 1.383(7) .
C34 H34 0.9300 .
C35 C36 1.474(5) .
C36 C37 1.385(5) .
C37 C38 1.391(6) .
C37 H37 0.9300 .
C38 C39 1.344(6) .
C38 H38 0.9300 .
C39 C40 1.399(6) .
C39 H39 0.9300 .
C40 H40 0.9300 .
N18 C41 1.305(6) .
N18 C45 1.352(4) .
N19 C50 1.319(5) .
N19 C46 1.360(4) .
C41 C42 1.398(7) .
C41 H41 0.9300 .
C42 C43 1.390(7) .
C42 H42 0.9300 .
C43 C44 1.393(6) .
C43 H43 0.9300 .
C44 C45 1.393(5) .
C44 H44 0.9300 .
C45 C46 1.451(5) .
C46 C47 1.393(5) .
C47 C48 1.389(8) .
C47 H47 0.9300 .
C48 C49 1.331(9) .
C48 H48 0.9300 .
C49 C50 1.377(8) .
C49 H49 0.9300 .
C50 H50 0.9300 .
N20 C51 1.340(11) .
N20 C55 1.384(7) .
N21 C60 1.316(6) .
N21 C56 1.342(5) .
C51 C52 1.391(16) .
C51 H51 0.9300 .
C52 C53 1.352(14) .
C52 H52 0.9300 .
C53 C54 1.397(11) .
C53 H53 0.9300 .
C54 C55 1.359(9) .
C54 H54 0.9300 .
C55 C56 1.471(6) .
C56 C57 1.365(7) .
C57 C58 1.432(11) .
C57 H57 0.9300 .
C58 C59 1.374(10) .
C58 H58 0.9300 .
C59 C60 1.321(7) .
C59 H59 0.9300 .
C60 H60 0.9300 .
O8W O8W 0.815(14) 6
C61 C62 1.3947(10) .
C61 C62 1.3947(10) 2_565
C62 C63 1.3951(11) .
C63 C64 1.3949(10) .
C64 N22 1.3949(10) 2_565
C64 C63 1.3949(10) 2_565
C64 C65 1.3954(15) .
C65 N23 1.3951(10) 2_565
C65 C66 1.3951(10) 2_565
C65 C66 1.3951(10) .
C66 C67 1.3954(11) .
C67 C68 1.3951(10) .
C68 C67 1.3951(10) 2_565
