#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/54/2225488.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225488
loop_
_publ_author_name
'Wu, Bin'
'Hou, Tingting'
_publ_section_title
;
 A trinuclear cobalt--cerium complex:
 bis(2,2'-bipyridine)-1κ²N,N';3κ²N,N'-hexa-μ-methacrylato-1:2κ⁶O:O';2:3κ⁶O:O'-nitrato-2κ²O,O'-2-cerium(III)-1,3-dicobalt(II)
;
_journal_coeditor_code           CV2700
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m457
_journal_paper_doi               10.1107/S1600536810010299
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ce Co2 (C4 H5 O2)6 (N O3) (C10 H8 N2)2]'
_chemical_formula_moiety         'C44 H46 Ce Co2 N5 O15'
_chemical_formula_sum            'C44 H46 Ce Co2 N5 O15'
_chemical_formula_weight         1142.84
_chemical_name_systematic
;
bis(2,2'-bipyridine)-1κ²N,N';3κ²N,N'-
hexa-μ-methacrylato-1:2κ⁶O:O';2:3κ⁶O:O'-
nitrato-2κ²O,O'-2-cerium(III)-1,3-dicobalt(II)
;
_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                104.108(9)
_cell_angle_beta                 99.937(8)
_cell_angle_gamma                100.115(7)
_cell_formula_units_Z            2
_cell_length_a                   11.4445(8)
_cell_length_b                   13.6484(9)
_cell_length_c                   16.5051(10)
_cell_measurement_reflns_used    7585
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.32
_cell_volume                     2398.0(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17512
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         8121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0230
_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)+(0.0302P)²+0.5473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                7037
_reflns_number_total             8121
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2700.cif
_cod_data_source_block           I
_cod_database_code               2225488
_cod_database_fobs_code          2225488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce 0.646568(11) 0.762318(11) 0.257303(8) 0.03641(5) Uani d . 1 . .
Co Co1 0.71543(3) 0.57517(3) 0.39854(2) 0.04127(8) Uani d . 1 . .
Co Co2 0.71375(3) 0.90602(2) 0.080876(19) 0.03731(8) Uani d . 1 . .
O O1 0.56474(17) 0.46603(15) 0.31540(12) 0.0602(5) Uani d . 1 . .
O O2 0.62793(16) 0.57970(14) 0.25067(13) 0.0581(5) Uani d . 1 . .
O O3 0.86748(15) 0.69345(14) 0.44496(12) 0.0544(4) Uani d . 1 . .
O O4 0.84746(16) 0.75916(17) 0.33430(12) 0.0640(5) Uani d . 1 . .
O O5 0.62048(16) 0.66522(16) 0.46295(12) 0.0569(5) Uani d . 1 . .
O O6 0.64355(18) 0.79847(17) 0.40766(11) 0.0642(5) Uani d . 1 . .
O O7 0.42302(17) 0.68799(17) 0.26372(13) 0.0634(5) Uani d . 1 . .
O O8 0.46456(18) 0.85157(17) 0.27586(14) 0.0652(5) Uani d . 1 . .
O O9 0.2814(2) 0.7743(2) 0.27262(18) 0.1017(10) Uani d . 1 . .
O O10 0.71556(17) 0.94278(15) 0.27044(15) 0.0679(6) Uani d . 1 . .
O O11 0.66255(16) 1.01476(15) 0.16728(12) 0.0561(5) Uani d . 1 . .
O O12 0.52216(16) 0.73813(17) 0.11668(12) 0.0634(5) Uani d . 1 . .
O O13 0.54427(14) 0.82487(14) 0.02171(11) 0.0489(4) Uani d . 1 . .
O O14 0.78294(19) 0.7574(2) 0.15643(13) 0.0843(7) Uani d . 1 . .
O O15 0.80120(15) 0.79025(14) 0.03581(12) 0.0525(4) Uani d . 1 . .
N N1 0.73679(17) 0.49011(16) 0.48701(13) 0.0459(5) Uani d . 1 . .
N N2 0.83532(18) 0.48188(17) 0.35382(13) 0.0484(5) Uani d . 1 . .
N N3 0.3877(2) 0.7720(2) 0.27117(16) 0.0640(7) Uani d . 1 . .
N N4 0.73331(16) 0.98929(15) -0.00789(12) 0.0397(4) Uani d . 1 . .
N N5 0.89352(17) 1.00305(16) 0.13205(12) 0.0414(5) Uani d . 1 . .
C C1 0.6747(2) 0.4913(2) 0.54883(18) 0.0581(7) Uani d . 1 . .
H H1 0.6199 0.5340 0.5544 0.070 Uiso calc R 1 . .
C C2 0.6889(3) 0.4319(3) 0.6042(2) 0.0711(9) Uani d . 1 . .
H H2 0.6437 0.4338 0.6461 0.085 Uiso calc R 1 . .
C C3 0.7705(3) 0.3699(3) 0.5972(2) 0.0785(10) Uani d . 1 . .
H H3 0.7829 0.3302 0.6350 0.094 Uiso calc R 1 . .
C C4 0.8341(3) 0.3668(2) 0.5334(2) 0.0663(8) Uani d . 1 . .
H H4 0.8893 0.3244 0.5272 0.080 Uiso calc R 1 . .
C C5 0.8149(2) 0.4277(2) 0.47851(16) 0.0470(6) Uani d . 1 . .
C C6 0.8746(2) 0.42659(19) 0.40572(16) 0.0459(6) Uani d . 1 . .
C C7 0.9639(3) 0.3721(2) 0.3901(2) 0.0651(8) Uani d . 1 . .
H H7 0.9916 0.3353 0.4271 0.078 Uiso calc R 1 . .
C C8 1.0106(3) 0.3733(3) 0.3193(2) 0.0779(10) Uani d . 1 . .
H H8 1.0700 0.3369 0.3076 0.093 Uiso calc R 1 . .
C C9 0.9693(3) 0.4285(3) 0.2660(2) 0.0771(10) Uani d . 1 . .
H H9 0.9995 0.4293 0.2173 0.092 Uiso calc R 1 . .
C C10 0.8826(3) 0.4828(3) 0.28554(19) 0.0637(8) Uani d . 1 . .
H H10 0.8560 0.5215 0.2499 0.076 Uiso calc R 1 . .
C C11 0.5575(2) 0.4969(2) 0.24968(17) 0.0456(6) Uani d . 1 . .
C C12 0.4677(2) 0.4326(2) 0.16978(16) 0.0487(6) Uani d . 1 . .
C C13 0.3860(3) 0.3415(3) 0.1760(2) 0.0865(11) Uani d . 1 . .
H H13A 0.3362 0.3627 0.2152 0.130 Uiso calc R 1 . .
H H13B 0.4331 0.2971 0.1965 0.130 Uiso calc R 1 . .
H H13C 0.3350 0.3045 0.1205 0.130 Uiso calc R 1 . .
C C14 0.4674(3) 0.4585(3) 0.09614(19) 0.0747(9) Uani d . 1 . .
H H14A 0.4131 0.4172 0.0458 0.090 Uiso calc R 1 . .
H H14B 0.5215 0.5176 0.0956 0.090 Uiso calc R 1 . .
C C15 0.8992(2) 0.7601(2) 0.40809(16) 0.0453(6) Uani d . 1 . .
C C16 1.0064(2) 0.8472(2) 0.4549(2) 0.0555(7) Uani d . 1 . .
C C17 1.0254(3) 0.8825(3) 0.5413(2) 0.0812(10) Uani d . 1 . .
H H17A 1.0899 0.9383 0.5717 0.097 Uiso calc R 1 . .
H H17B 0.9740 0.8511 0.5701 0.097 Uiso calc R 1 . .
C C18 1.0817(3) 0.8911(3) 0.4038(3) 0.0993(13) Uani d . 1 . .
H H18A 1.1406 0.9517 0.4400 0.149 Uiso calc R 1 . .
H H18B 1.0310 0.9096 0.3599 0.149 Uiso calc R 1 . .
H H18C 1.1230 0.8407 0.3777 0.149 Uiso calc R 1 . .
C C19 0.6267(2) 0.7587(2) 0.46692(16) 0.0463(6) Uani d . 1 . .
C C20 0.6162(2) 0.8285(2) 0.54997(16) 0.0523(7) Uani d . 1 . .
C C21 0.6097(3) 0.7816(3) 0.62045(19) 0.0818(10) Uani d . 1 . .
H H21A 0.6089 0.8338 0.6712 0.123 Uiso calc R 1 . .
H H21B 0.6793 0.7525 0.6312 0.123 Uiso calc R 1 . .
H H21C 0.5367 0.7279 0.6052 0.123 Uiso calc R 1 . .
C C22 0.6135(3) 0.9272(3) 0.5566(2) 0.0879(11) Uani d . 1 . .
H H22A 0.6073 0.9703 0.6080 0.106 Uiso calc R 1 . .
H H22B 0.6179 0.9530 0.5097 0.106 Uiso calc R 1 . .
C C23 0.6811(2) 1.0143(2) 0.24425(18) 0.0467(6) Uani d . 1 . .
C C24 0.6657(2) 1.1069(2) 0.30774(16) 0.0482(6) Uani d . 1 . .
C C25 0.6632(3) 1.1034(3) 0.3872(2) 0.0760(9) Uani d . 1 . .
H H25A 0.6522 1.1605 0.4268 0.091 Uiso calc R 1 . .
H H25B 0.6725 1.0439 0.4031 0.091 Uiso calc R 1 . .
C C26 0.6518(3) 1.1977(2) 0.2777(2) 0.0721(8) Uani d . 1 . .
H H26A 0.6450 1.2526 0.3244 0.108 Uiso calc R 1 . .
H H26B 0.5797 1.1796 0.2326 0.108 Uiso calc R 1 . .
H H26C 0.7216 1.2205 0.2563 0.108 Uiso calc R 1 . .
C C27 0.4831(2) 0.76085(19) 0.05019(15) 0.0411(5) Uani d . 1 . .
C C28 0.3557(2) 0.7090(2) 0.00004(17) 0.0517(6) Uani d . 1 . .
C C29 0.2859(3) 0.6420(3) 0.0310(3) 0.0886(12) Uani d . 1 . .
H H29A 0.2059 0.6105 0.0019 0.106 Uiso calc R 1 . .
H H29B 0.3182 0.6278 0.0815 0.106 Uiso calc R 1 . .
C C30 0.3137(3) 0.7356(3) -0.0770(2) 0.0765(9) Uani d . 1 . .
H H30A 0.3527 0.7050 -0.1206 0.115 Uiso calc R 1 . .
H H30B 0.3333 0.8097 -0.0659 0.115 Uiso calc R 1 . .
H H30C 0.2271 0.7100 -0.0960 0.115 Uiso calc R 1 . .
C C31 0.8207(2) 0.7411(2) 0.08925(16) 0.0455(6) Uani d . 1 . .
C C32 0.8997(3) 0.6651(2) 0.0737(2) 0.0587(7) Uani d . 1 . .
C C33 0.9661(4) 0.6462(4) 0.1427(3) 0.1169(16) Uani d . 1 . .
H H33A 1.0190 0.6020 0.1348 0.140 Uiso calc R 1 . .
H H33B 0.9586 0.6776 0.1977 0.140 Uiso calc R 1 . .
C C34 0.9059(3) 0.6198(2) -0.0135(2) 0.0739(9) Uani d . 1 . .
H H34A 0.9546 0.5691 -0.0148 0.111 Uiso calc R 1 . .
H H34B 0.9421 0.6731 -0.0362 0.111 Uiso calc R 1 . .
H H34C 0.8253 0.5870 -0.0475 0.111 Uiso calc R 1 . .
C C35 0.6458(2) 0.9808(2) -0.07628(17) 0.0500(6) Uani d . 1 . .
H H35 0.5707 0.9359 -0.0846 0.060 Uiso calc R 1 . .
C C36 0.6625(3) 1.0360(2) -0.13475(18) 0.0587(7) Uani d . 1 . .
H H36 0.5999 1.0290 -0.1814 0.070 Uiso calc R 1 . .
C C37 0.7738(3) 1.1013(2) -0.12245(19) 0.0616(8) Uani d . 1 . .
H H37 0.7881 1.1388 -0.1613 0.074 Uiso calc R 1 . .
C C38 0.8641(2) 1.1111(2) -0.05225(17) 0.0512(6) Uani d . 1 . .
H H38 0.9400 1.1550 -0.0434 0.061 Uiso calc R 1 . .
C C39 0.8415(2) 1.05532(18) 0.00512(15) 0.0390(5) Uani d . 1 . .
C C40 0.9312(2) 1.06372(18) 0.08404(15) 0.0392(5) Uani d . 1 . .
C C41 1.0465(2) 1.1292(2) 0.10949(17) 0.0508(6) Uani d . 1 . .
H H41 1.0728 1.1696 0.0753 0.061 Uiso calc R 1 . .
C C42 1.1214(2) 1.1339(2) 0.18549(18) 0.0585(7) Uani d . 1 . .
H H42 1.1983 1.1783 0.2035 0.070 Uiso calc R 1 . .
C C43 1.0824(2) 1.0729(2) 0.23502(18) 0.0584(7) Uani d . 1 . .
H H43 1.1317 1.0752 0.2869 0.070 Uiso calc R 1 . .
C C44 0.9683(2) 1.0083(2) 0.20546(16) 0.0520(6) Uani d . 1 . .
H H44 0.9418 0.9660 0.2382 0.062 Uiso calc R 1 . .
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'
Co Co 0.3494 0.9721 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O10 Ce O6 . . 91.79(8) ?
O10 Ce O12 . . 89.98(7) ?
O6 Ce O12 . . 143.18(7) ?
O10 Ce O2 . . 166.37(6) ?
O6 Ce O2 . . 88.83(7) ?
O12 Ce O2 . . 97.67(7) ?
O10 Ce O4 . . 90.23(7) ?
O6 Ce O4 . . 72.74(6) ?
O12 Ce O4 . . 144.04(7) ?
O2 Ce O4 . . 76.95(7) ?
O10 Ce O14 . . 78.17(8) ?
O6 Ce O14 . . 143.45(7) ?
O12 Ce O14 . . 72.62(7) ?
O2 Ce O14 . . 93.31(8) ?
O4 Ce O14 . . 72.25(7) ?
O10 Ce O7 . . 120.53(7) ?
O6 Ce O7 . . 73.78(7) ?
O12 Ce O7 . . 73.76(6) ?
O2 Ce O7 . . 72.66(6) ?
O4 Ce O7 . . 134.65(6) ?
O14 Ce O7 . . 141.25(7) ?
O10 Ce O8 . . 71.94(7) ?
O6 Ce O8 . . 74.02(6) ?
O12 Ce O8 . . 71.65(7) ?
O2 Ce O8 . . 121.17(6) ?
O4 Ce O8 . . 141.52(7) ?
O14 Ce O8 . . 132.74(7) ?
O7 Ce O8 . . 48.59(7) ?
O5 Co1 O3 . . 89.76(8) ?
O5 Co1 N1 . . 94.40(8) ?
O3 Co1 N1 . . 101.83(8) ?
O5 Co1 O1 . . 96.44(8) ?
O3 Co1 O1 . . 161.94(8) ?
N1 Co1 O1 . . 94.60(8) ?
O5 Co1 N2 . . 169.14(8) ?
O3 Co1 N2 . . 85.59(8) ?
N1 Co1 N2 . . 77.00(8) ?
O1 Co1 N2 . . 90.93(8) ?
O13 Co2 O11 . . 95.51(7) ?
O13 Co2 O15 . . 96.45(7) ?
O11 Co2 O15 . . 158.37(8) ?
O13 Co2 N4 . . 95.64(7) ?
O11 Co2 N4 . . 97.37(8) ?
O15 Co2 N4 . . 99.30(7) ?
O13 Co2 N5 . . 172.77(7) ?
O11 Co2 N5 . . 85.03(7) ?
O15 Co2 N5 . . 85.35(7) ?
N4 Co2 N5 . . 77.15(7) ?
C11 O1 Co1 . . 101.33(16) ?
C11 O2 Ce . . 145.62(16) ?
C15 O3 Co1 . . 124.83(16) ?
C15 O4 Ce . . 138.76(16) ?
C19 O5 Co1 . . 124.84(16) ?
C19 O6 Ce . . 144.81(19) ?
N3 O7 Ce . . 96.76(15) ?
N3 O8 Ce . . 97.03(15) ?
C23 O10 Ce . . 140.38(18) ?
C23 O11 Co2 . . 119.12(17) ?
C27 O12 Ce . . 157.24(18) ?
C27 O13 Co2 . . 123.64(15) ?
C31 O14 Ce . . 161.91(19) ?
C31 O15 Co2 . . 110.43(16) ?
C1 N1 C5 . . 118.7(2) ?
C1 N1 Co1 . . 124.28(17) ?
C5 N1 Co1 . . 116.93(16) ?
C10 N2 C6 . . 118.8(2) ?
C10 N2 Co1 . . 125.82(19) ?
C6 N2 Co1 . . 115.00(16) ?
O9 N3 O8 . . 121.6(3) ?
O9 N3 O7 . . 120.8(3) ?
O8 N3 O7 . . 117.5(2) ?
C35 N4 C39 . . 118.9(2) ?
C35 N4 Co2 . . 124.13(16) ?
C39 N4 Co2 . . 117.00(15) ?
C44 N5 C40 . . 118.8(2) ?
C44 N5 Co2 . . 126.25(16) ?
C40 N5 Co2 . . 114.96(15) ?
N1 C1 C2 . . 122.5(3) ?
N1 C1 H1 . . 118.8 ?
C2 C1 H1 . . 118.8 ?
C3 C2 C1 . . 119.1(3) ?
C3 C2 H2 . . 120.5 ?
C1 C2 H2 . . 120.5 ?
C2 C3 C4 . . 119.3(3) ?
C2 C3 H3 . . 120.4 ?
C4 C3 H3 . . 120.4 ?
C3 C4 C5 . . 119.1(3) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
N1 C5 C4 . . 121.3(3) ?
N1 C5 C6 . . 115.3(2) ?
C4 C5 C6 . . 123.3(2) ?
N2 C6 C7 . . 121.3(3) ?
N2 C6 C5 . . 115.1(2) ?
C7 C6 C5 . . 123.5(2) ?
C8 C7 C6 . . 119.0(3) ?
C8 C7 H7 . . 120.5 ?
C6 C7 H7 . . 120.5 ?
C9 C8 C7 . . 119.6(3) ?
C9 C8 H8 . . 120.2 ?
C7 C8 H8 . . 120.2 ?
C8 C9 C10 . . 119.0(3) ?
C8 C9 H9 . . 120.5 ?
C10 C9 H9 . . 120.5 ?
N2 C10 C9 . . 122.3(3) ?
N2 C10 H10 . . 118.8 ?
C9 C10 H10 . . 118.8 ?
O1 C11 O2 . . 120.3(2) ?
O1 C11 C12 . . 118.9(2) ?
O2 C11 C12 . . 120.8(2) ?
C14 C12 C13 . . 123.4(3) ?
C14 C12 C11 . . 119.8(3) ?
C13 C12 C11 . . 116.8(2) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 120.0 ?
C12 C14 H14B . . 120.0 ?
H14A C14 H14B . . 120.0 ?
O3 C15 O4 . . 124.7(2) ?
O3 C15 C16 . . 117.8(2) ?
O4 C15 C16 . . 117.5(2) ?
C17 C16 C18 . . 124.2(3) ?
C17 C16 C15 . . 118.3(3) ?
C18 C16 C15 . . 117.4(3) ?
C16 C17 H17A . . 120.0 ?
C16 C17 H17B . . 120.0 ?
H17A C17 H17B . . 120.0 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O5 C19 O6 . . 124.9(2) ?
O5 C19 C20 . . 117.0(2) ?
O6 C19 C20 . . 118.1(3) ?
C22 C20 C21 . . 123.5(3) ?
C22 C20 C19 . . 120.1(3) ?
C21 C20 C19 . . 116.4(3) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 120.0 ?
C20 C22 H22B . . 120.0 ?
H22A C22 H22B . . 120.0 ?
O11 C23 O10 . . 123.8(3) ?
O11 C23 C24 . . 117.1(2) ?
O10 C23 C24 . . 119.1(3) ?
C25 C24 C26 . . 123.3(3) ?
C25 C24 C23 . . 119.6(3) ?
C26 C24 C23 . . 117.2(2) ?
C24 C25 H25A . . 120.0 ?
C24 C25 H25B . . 120.0 ?
H25A C25 H25B . . 120.0 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
O12 C27 O13 . . 123.9(2) ?
O12 C27 C28 . . 118.8(2) ?
O13 C27 C28 . . 117.3(2) ?
C29 C28 C30 . . 123.9(3) ?
C29 C28 C27 . . 118.5(3) ?
C30 C28 C27 . . 117.6(2) ?
C28 C29 H29A . . 120.0 ?
C28 C29 H29B . . 120.0 ?
H29A C29 H29B . . 120.0 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
O14 C31 O15 . . 122.4(3) ?
O14 C31 C32 . . 119.5(3) ?
O15 C31 C32 . . 117.9(2) ?
C33 C32 C34 . . 123.5(3) ?
C33 C32 C31 . . 118.4(3) ?
C34 C32 C31 . . 118.0(3) ?
C32 C33 H33A . . 120.0 ?
C32 C33 H33B . . 120.0 ?
H33A C33 H33B . . 120.0 ?
C32 C34 H34A . . 109.5 ?
C32 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C32 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
N4 C35 C36 . . 122.6(2) ?
N4 C35 H35 . . 118.7 ?
C36 C35 H35 . . 118.7 ?
C37 C36 C35 . . 118.4(3) ?
C37 C36 H36 . . 120.8 ?
C35 C36 H36 . . 120.8 ?
C36 C37 C38 . . 119.5(2) ?
C36 C37 H37 . . 120.3 ?
C38 C37 H37 . . 120.3 ?
C37 C38 C39 . . 119.6(2) ?
C37 C38 H38 . . 120.2 ?
C39 C38 H38 . . 120.2 ?
N4 C39 C38 . . 121.0(2) ?
N4 C39 C40 . . 115.50(19) ?
C38 C39 C40 . . 123.5(2) ?
N5 C40 C41 . . 120.7(2) ?
N5 C40 C39 . . 115.3(2) ?
C41 C40 C39 . . 124.0(2) ?
C42 C41 C40 . . 119.5(2) ?
C42 C41 H41 . . 120.3 ?
C40 C41 H41 . . 120.3 ?
C41 C42 C43 . . 119.9(2) ?
C41 C42 H42 . . 120.1 ?
C43 C42 H42 . . 120.1 ?
C42 C43 C44 . . 117.8(3) ?
C42 C43 H43 . . 121.1 ?
C44 C43 H43 . . 121.1 ?
N5 C44 C43 . . 123.4(2) ?
N5 C44 H44 . . 118.3 ?
C43 C44 H44 . . 118.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ce O10 . 2.3947(19) ?
Ce O6 . 2.4169(17) ?
Ce O12 . 2.4174(18) ?
Ce O2 . 2.4376(18) ?
Ce O4 . 2.4404(18) ?
Ce O14 . 2.4681(18) ?
Ce O7 . 2.6115(18) ?
Ce O8 . 2.6165(18) ?
Co1 O5 . 2.0130(18) ?
Co1 O3 . 2.0424(18) ?
Co1 N1 . 2.084(2) ?
Co1 O1 . 2.0881(19) ?
Co1 N2 . 2.134(2) ?
Co2 O13 . 2.0017(16) ?
Co2 O11 . 2.0352(18) ?
Co2 O15 . 2.0715(17) ?
Co2 N4 . 2.0793(18) ?
Co2 N5 . 2.1443(19) ?
O1 C11 . 1.251(3) ?
O2 C11 . 1.262(3) ?
O3 C15 . 1.249(3) ?
O4 C15 . 1.255(3) ?
O5 C19 . 1.251(3) ?
O6 C19 . 1.255(3) ?
O7 N3 . 1.267(3) ?
O8 N3 . 1.248(3) ?
O9 N3 . 1.226(3) ?
O10 C23 . 1.256(3) ?
O11 C23 . 1.253(3) ?
O12 C27 . 1.243(3) ?
O13 C27 . 1.254(3) ?
O14 C31 . 1.243(3) ?
O15 C31 . 1.245(3) ?
N1 C1 . 1.339(3) ?
N1 C5 . 1.341(3) ?
N2 C10 . 1.334(3) ?
N2 C6 . 1.344(3) ?
N4 C35 . 1.340(3) ?
N4 C39 . 1.347(3) ?
N5 C44 . 1.336(3) ?
N5 C40 . 1.346(3) ?
C1 C2 . 1.369(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.367(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.376(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.387(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.479(4) ?
C6 C7 . 1.390(4) ?
C7 C8 . 1.367(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.367(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.375(4) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.490(4) ?
C12 C14 . 1.346(4) ?
C12 C13 . 1.455(4) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14A . 0.9300 ?
C14 H14B . 0.9300 ?
C15 C16 . 1.493(4) ?
C16 C17 . 1.353(4) ?
C16 C18 . 1.460(4) ?
C17 H17A . 0.9300 ?
C17 H17B . 0.9300 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 C20 . 1.504(4) ?
C20 C22 . 1.331(4) ?
C20 C21 . 1.464(4) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 H22A . 0.9300 ?
C22 H22B . 0.9300 ?
C23 C24 . 1.490(4) ?
C24 C25 . 1.328(4) ?
C24 C26 . 1.467(4) ?
C25 H25A . 0.9300 ?
C25 H25B . 0.9300 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 C28 . 1.499(3) ?
C28 C29 . 1.359(4) ?
C28 C30 . 1.433(4) ?
C29 H29A . 0.9300 ?
C29 H29B . 0.9300 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
C31 C32 . 1.497(4) ?
C32 C33 . 1.361(5) ?
C32 C34 . 1.441(4) ?
C33 H33A . 0.9300 ?
C33 H33B . 0.9300 ?
C34 H34A . 0.9600 ?
C34 H34B . 0.9600 ?
C34 H34C . 0.9600 ?
C35 C36 . 1.379(4) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.373(4) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.375(4) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.382(3) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.479(3) ?
C40 C41 . 1.389(3) ?
C41 C42 . 1.372(4) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.374(4) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.373(4) ?
C43 H43 . 0.9300 ?
C44 H44 . 0.9300 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cg1 Cg1 3.816(8) . 2_766 n
Cg2 Cg2 3.756(8) . 2_775 n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 O7 2_666 0.93 2.59 3.322(4) 136 y
C3 H3 O9 2_666 0.93 2.45 3.307(5) 154 y
C7 H7 O3 2_766 0.93 2.58 3.452(4) 156 y
C29 H29B O12 . 0.93 2.43 2.750(4) 100 n
C37 H37 O9 2_675 0.93 2.51 3.364(4) 152 y
