#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180191 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/87/7108762.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_7108762
loop_
_publ_author_name
'Cheng He'
'Jian Wang'
'Liang Zhao'
'Tao Liu'
'Jing Zhang'
'Chunying Duan'
_publ_section_title
;
 A photoactive basket-like metal-organic tetragon worked as an enzymatic
 molecular flask for light driven H2 production
;
_journal_name_full               Chem.Commun.
_journal_page_first              627
_journal_paper_doi               10.1039/c2cc37853a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C222 H238 Ce4 N42 O44'
_chemical_formula_weight         4759.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 105.943(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.452(7)
_cell_length_b                   21.717(4)
_cell_length_c                   35.226(7)
_cell_measurement_temperature    293(2)
_cell_volume                     27549(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0932
_diffrn_reflns_av_sigmaI/netI    0.1887
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            67910
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         24206
_refine_ls_number_restraints     688
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1970
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2211
_reflns_number_gt                8128
_reflns_number_total             24206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37853a.txt
_cod_data_source_block           Ce-ZL
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108762
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce -0.137957(11) 0.188007(19) 0.483450(11) 0.06531(13) Uani 1 1 d . . .
Ce2 Ce 0.199020(12) 0.21010(2) 0.679936(12) 0.07673(15) Uani 1 1 d . . .
O1 O -0.19351(11) 0.17063(19) 0.44396(11) 0.0693(14) Uani 1 1 d . . .
N1 N -0.14388(12) 0.0761(2) 0.45431(13) 0.0595(16) Uani 1 1 d . . .
C1 C -0.21560(16) 0.1353(3) 0.41832(17) 0.059(2) Uani 1 1 d . . .
N2 N -0.11431(12) 0.0379(2) 0.47136(13) 0.0582(16) Uani 1 1 d . . .
H2A H -0.1149 -0.0008 0.4660 0.070 Uiso 1 1 calc R . .
C2 C -0.25095(19) 0.1560(4) 0.39812(19) 0.089(3) Uani 1 1 d . . .
H2B H -0.2580 0.1957 0.4030 0.107 Uiso 1 1 calc R . .
O3 O -0.08375(11) 0.11949(19) 0.50111(11) 0.0672(14) Uani 1 1 d . . .
O2 O 0.16004(11) 0.12346(19) 0.64937(12) 0.0777(16) Uani 1 1 d . . .
N3 N 0.11937(15) 0.1828(2) 0.60596(15) 0.084(2) Uani 1 1 d . . .
H3A H 0.0985 0.1868 0.5883 0.100 Uiso 1 1 calc R . .
C3 C -0.2761(2) 0.1198(4) 0.3710(2) 0.102(3) Uani 1 1 d . . .
H3B H -0.2991 0.1357 0.3573 0.122 Uiso 1 1 calc R . .
O4 O 0.19441(13) 0.3067(2) 0.66481(13) 0.1001(19) Uani 1 1 d . . .
N4 N 0.14340(16) 0.2310(2) 0.61650(16) 0.087(2) Uani 1 1 d . . .
C4 C -0.2666(2) 0.0600(4) 0.3645(2) 0.123(4) Uani 1 1 d . . .
H4B H -0.2839 0.0343 0.3478 0.147 Uiso 1 1 calc R . .
N5 N 0.03719(13) -0.0762(2) 0.57700(14) 0.0625(17) Uani 1 1 d . . .
C5 C -0.23193(19) 0.0389(4) 0.3827(2) 0.105(3) Uani 1 1 d . . .
H5A H -0.2250 -0.0003 0.3770 0.127 Uiso 1 1 calc R . .
C6 C -0.20648(16) 0.0759(3) 0.41002(17) 0.062(2) Uani 1 1 d . . .
O6 O 0.15273(11) 0.2832(2) 1.02033(12) 0.0785(16) Uani 1 1 d . . .
N6 N 0.18237(14) 0.2133(2) 0.97143(15) 0.0712(19) Uani 1 1 d . . .
H6A H 0.1679 0.2100 0.9866 0.085 Uiso 1 1 calc R . .
C7 C -0.17188(17) 0.0481(3) 0.43031(18) 0.074(2) Uani 1 1 d . . .
H7A H -0.1691 0.0064 0.4260 0.088 Uiso 1 1 calc R . .
O7 O 0.15294(11) 0.10559(19) 0.97507(12) 0.0704(15) Uani 1 1 d . . .
N7 N 0.18537(14) 0.1674(2) 0.94505(14) 0.0676(18) Uani 1 1 d . . .
C8 C -0.08468(16) 0.0635(3) 0.49650(17) 0.055(2) Uani 1 1 d . . .
O8 O 0.19751(11) 0.1351(2) 0.73190(12) 0.0715(15) Uani 1 1 d . . .
N8 N 0.23592(14) 0.0675(3) 0.71425(14) 0.0716(19) Uani 1 1 d . . .
H8A H 0.2470 0.0324 0.7174 0.086 Uiso 1 1 calc R . .
C9 C 0.00476(16) -0.0491(3) 0.55576(17) 0.059(2) Uani 1 1 d . . .
O9 O 0.22360(13) 0.2010(2) 0.63117(13) 0.0895(18) Uani 1 1 d . . .
N9 N 0.24081(14) 0.1092(2) 0.68681(14) 0.0696(18) Uani 1 1 d . . .
C10 C -0.02792(17) -0.0776(3) 0.53449(17) 0.065(2) Uani 1 1 d . . .
H10A H -0.0303 -0.1203 0.5332 0.078 Uiso 1 1 calc R . .
N10 N 0.19418(18) -0.0759(3) 0.85349(17) 0.095(2) Uani 1 1 d . . .
C11 C -0.05604(15) -0.0401(3) 0.51585(17) 0.055(2) Uani 1 1 d . . .
H11A H -0.0783 -0.0580 0.5017 0.066 Uiso 1 1 calc R . .
C12 C -0.05360(15) 0.0241(3) 0.51670(16) 0.0517(19) Uani 1 1 d . . .
O11 O 0.25478(11) 0.2331(2) 0.71652(12) 0.0816(16) Uani 1 1 d . . .
N11 N 0.19672(14) 0.2650(3) 0.74452(16) 0.082(2) Uani 1 1 d . . .
O12 O 0.13924(12) 0.2228(2) 0.69315(15) 0.106(2) Uani 1 1 d . . .
N12 N 0.16340(18) 0.2629(4) 0.7539(2) 0.124(3) Uani 1 1 d . . .
C13 C -0.02102(14) 0.0509(3) 0.53742(15) 0.0505(19) Uani 1 1 d . . .
H13A H -0.0190 0.0936 0.5382 0.061 Uiso 1 1 calc R . .
O13 O -0.10617(11) 0.2060(2) 0.55286(11) 0.0770(16) Uani 1 1 d . . .
N13 N -0.05485(15) 0.2498(3) 0.54017(17) 0.111(3) Uani 1 1 d . . .
H13B H -0.0327 0.2644 0.5487 0.133 Uiso 1 1 calc R . .
C14 C 0.00858(16) 0.0157(3) 0.55706(16) 0.0507(19) Uani 1 1 d . . .
O14 O -0.12130(12) 0.2070(2) 0.43067(12) 0.0749(15) Uani 1 1 d . . .
N14 N -0.07471(14) 0.2492(3) 0.49957(15) 0.076(2) Uani 1 1 d . . .
C15 C 0.04678(16) 0.0269(3) 0.58078(15) 0.0518(19) Uani 1 1 d . . .
N15 N -0.0062(3) 0.1591(5) 0.7265(3) 0.079(3) Uani 0.50 1 d PU . .
C16 C 0.06732(16) 0.0799(3) 0.59107(15) 0.057(2) Uani 1 1 d . . .
H16A H 0.0567 0.1182 0.5833 0.068 Uiso 1 1 calc R . .
C17 C 0.10470(16) 0.0753(3) 0.61346(16) 0.060(2) Uani 1 1 d . . .
C18 C 0.11913(17) 0.0155(3) 0.62490(17) 0.067(2) Uani 1 1 d . . .
H18A H 0.1436 0.0122 0.6402 0.080 Uiso 1 1 calc R . .
C19 C 0.09917(16) -0.0370(3) 0.61467(17) 0.068(2) Uani 1 1 d . . .
H19A H 0.1095 -0.0754 0.6225 0.081 Uiso 1 1 calc R . .
C20 C 0.06323(16) -0.0310(3) 0.59242(17) 0.057(2) Uani 1 1 d . . .
C21 C 0.12918(17) 0.1302(3) 0.62371(17) 0.061(2) Uani 1 1 d . . .
C22 C 0.1355(2) 0.2789(4) 0.5952(2) 0.103(3) Uani 1 1 d . . .
H22A H 0.1144 0.2781 0.5737 0.124 Uiso 1 1 calc R . .
C23 C 0.15706(12) 0.33392(19) 0.60225(15) 0.125(3) Uani 1 1 d GU . .
C24 C 0.14637(15) 0.3787(2) 0.57313(15) 0.151(3) Uani 1 1 d GU . .
H24A H 0.1266 0.3713 0.5510 0.181 Uiso 1 1 calc R . .
C25 C 0.16520(18) 0.4345(2) 0.57712(18) 0.159(3) Uani 1 1 d GU . .
H25A H 0.1580 0.4645 0.5576 0.190 Uiso 1 1 calc R . .
C26 C 0.19473(17) 0.4456(2) 0.6102(2) 0.153(3) Uani 1 1 d GU . .
H26A H 0.2073 0.4829 0.6129 0.183 Uiso 1 1 calc R . .
C27 C 0.20542(15) 0.4008(3) 0.63935(18) 0.132(3) Uani 1 1 d GU . .
H27A H 0.2252 0.4082 0.6615 0.159 Uiso 1 1 calc R . .
C28 C 0.18659(14) 0.3450(2) 0.63536(14) 0.126(3) Uani 1 1 d GU . .
C29 C 0.04441(18) -0.1431(3) 0.57937(19) 0.081(3) Uani 1 1 d . . .
H29A H 0.0708 -0.1504 0.5842 0.097 Uiso 1 1 calc R . .
H29B H 0.0317 -0.1622 0.5544 0.097 Uiso 1 1 calc R . .
C30 C 0.0311(2) -0.1720(4) 0.6121(2) 0.109(3) Uani 1 1 d . . .
H30A H 0.0337 -0.2163 0.6107 0.131 Uiso 1 1 calc R . .
H30B H 0.0049 -0.1631 0.6074 0.131 Uiso 1 1 calc R . .
C31 C 0.0516(2) -0.1506(4) 0.6545(2) 0.129(4) Uani 1 1 d . . .
H31A H 0.0483 -0.1066 0.6569 0.155 Uiso 1 1 calc R . .
H31B H 0.0780 -0.1587 0.6597 0.155 Uiso 1 1 calc R . .
C32 C 0.0355(3) -0.1865(5) 0.6861(3) 0.210(6) Uani 1 1 d . . .
H32A H 0.0506 -0.1777 0.7123 0.316 Uiso 1 1 calc R . .
H32B H 0.0356 -0.2300 0.6813 0.316 Uiso 1 1 calc R . .
H32C H 0.0105 -0.1732 0.6836 0.316 Uiso 1 1 calc R . .
C33 C 0.17786(18) 0.3244(3) 1.01801(18) 0.069(2) Uani 1 1 d . . .
C34 C 0.1793(2) 0.3795(3) 1.0384(2) 0.096(3) Uani 1 1 d . . .
H34A H 0.1625 0.3871 1.0530 0.115 Uiso 1 1 calc R . .
C35 C 0.2053(2) 0.4224(4) 1.0368(2) 0.119(3) Uani 1 1 d . . .
H35A H 0.2062 0.4588 1.0509 0.142 Uiso 1 1 calc R . .
C36 C 0.2308(2) 0.4135(3) 1.0148(3) 0.112(3) Uani 1 1 d . . .
H36A H 0.2483 0.4437 1.0145 0.134 Uiso 1 1 calc R . .
C37 C 0.2300(2) 0.3611(3) 0.9939(2) 0.090(3) Uani 1 1 d . . .
H37A H 0.2465 0.3550 0.9787 0.108 Uiso 1 1 calc R . .
C38 C 0.20304(18) 0.3148(3) 0.99591(17) 0.066(2) Uani 1 1 d . . .
C39 C 0.20231(19) 0.2599(3) 0.97160(19) 0.080(3) Uani 1 1 d . . .
H39A H 0.2178 0.2595 0.9550 0.096 Uiso 1 1 calc R . .
C40 C 0.17062(16) 0.1159(3) 0.94877(17) 0.058(2) Uani 1 1 d . . .
C50 C 0.21173(18) -0.0235(3) 0.76071(19) 0.078(2) Uani 1 1 d . . .
H50A H 0.2174 -0.0375 0.7381 0.094 Uiso 1 1 calc R . .
C41 C 0.1868(2) -0.0343(3) 0.87979(19) 0.078(3) Uani 1 1 d . . .
C42 C 0.1812(2) -0.0467(3) 0.9165(2) 0.102(3) Uani 1 1 d . . .
H42A H 0.1824 -0.0863 0.9268 0.122 Uiso 1 1 calc R . .
C43 C 0.17357(19) 0.0046(3) 0.93652(19) 0.086(3) Uani 1 1 d . . .
H43A H 0.1677 -0.0018 0.9602 0.103 Uiso 1 1 calc R . .
C44 C 0.17414(19) 0.0659(3) 0.92315(19) 0.071(2) Uani 1 1 d . . .
C45 C 0.18046(16) 0.0758(3) 0.88689(18) 0.070(2) Uani 1 1 d . . .
H45A H 0.1811 0.1155 0.8772 0.083 Uiso 1 1 calc R . .
C46 C 0.18585(19) 0.0250(3) 0.86529(17) 0.070(2) Uani 1 1 d . . .
C47 C 0.19461(19) 0.0189(3) 0.82743(19) 0.077(2) Uani 1 1 d . . .
C48 C 0.19931(18) 0.0608(3) 0.79874(19) 0.079(3) Uani 1 1 d . . .
H48A H 0.1965 0.1028 0.8021 0.095 Uiso 1 1 calc R . .
C49 C 0.20820(19) 0.0389(3) 0.76514(18) 0.073(2) Uani 1 1 d . . .
C51 C 0.2074(2) -0.0656(3) 0.78722(19) 0.084(3) Uani 1 1 d . . .
H51A H 0.2102 -0.1075 0.7831 0.101 Uiso 1 1 calc R . .
C52 C 0.1989(2) -0.0445(3) 0.8207(2) 0.077(2) Uani 1 1 d . . .
C53 C 0.21338(18) 0.0836(3) 0.73568(18) 0.065(2) Uani 1 1 d . . .
C54 C 0.26759(19) 0.0997(4) 0.6722(2) 0.086(3) Uani 1 1 d . . .
H54A H 0.2815 0.0642 0.6803 0.103 Uiso 1 1 calc R . .
C55 C 0.2780(2) 0.1366(4) 0.6455(2) 0.102(3) Uani 1 1 d . . .
C56 C 0.3101(3) 0.1233(4) 0.6383(3) 0.139(4) Uani 1 1 d . . .
H56A H 0.3236 0.0914 0.6531 0.166 Uiso 1 1 calc R . .
C57 C 0.3261(3) 0.1508(5) 0.6115(4) 0.197(6) Uani 1 1 d . . .
H57A H 0.3482 0.1371 0.6073 0.237 Uiso 1 1 calc R . .
C58 C 0.3068(2) 0.1995(5) 0.5920(3) 0.193(4) Uani 1 1 d . . .
H58A H 0.3172 0.2218 0.5752 0.231 Uiso 1 1 calc R . .
C59 C 0.2721(3) 0.2181(4) 0.5959(2) 0.139(4) Uani 1 1 d . . .
H59A H 0.2595 0.2502 0.5804 0.167 Uiso 1 1 calc R . .
C60 C 0.2549(3) 0.1873(4) 0.6245(2) 0.100(3) Uani 1 1 d . . .
C61 C 0.1971(3) -0.1448(4) 0.8579(3) 0.142(3) Uani 1 1 d U . .
H61A H 0.2037 -0.1558 0.8856 0.171 Uiso 1 1 calc R . .
H61B H 0.2163 -0.1601 0.8466 0.171 Uiso 1 1 calc R . .
C62 C 0.1581(3) -0.1754(5) 0.8357(3) 0.160(4) Uani 1 1 d U . .
H62A H 0.1511 -0.1614 0.8085 0.192 Uiso 1 1 calc R . .
H62B H 0.1614 -0.2197 0.8354 0.192 Uiso 1 1 calc R . .
C63 C 0.1282(3) -0.1625(5) 0.8524(3) 0.169(4) Uani 1 1 d U . .
H63A H 0.1224 -0.1189 0.8508 0.203 Uiso 1 1 calc R . .
H63B H 0.1345 -0.1749 0.8799 0.203 Uiso 1 1 calc R . .
C64 C 0.0919(4) -0.2033(6) 0.8259(4) 0.247(6) Uani 1 1 d U . .
H64A H 0.0694 -0.1810 0.8241 0.370 Uiso 1 1 calc R . .
H64B H 0.0910 -0.2422 0.8385 0.370 Uiso 1 1 calc R . .
H64C H 0.0946 -0.2101 0.7999 0.370 Uiso 1 1 calc R . .
C65 C 0.27462(19) 0.2688(3) 0.74539(18) 0.075(2) Uani 1 1 d . . .
C66 C 0.31321(19) 0.2710(3) 0.7493(2) 0.093(3) Uani 1 1 d . . .
H66A H 0.3235 0.2476 0.7328 0.112 Uiso 1 1 calc R . .
C67 C 0.3355(2) 0.3088(4) 0.7782(2) 0.114(3) Uani 1 1 d . . .
H67A H 0.3610 0.3112 0.7812 0.137 Uiso 1 1 calc R . .
C68 C 0.3193(2) 0.3426(4) 0.8024(2) 0.108(3) Uani 1 1 d . . .
H68A H 0.3340 0.3689 0.8212 0.130 Uiso 1 1 calc R . .
C69 C 0.2826(2) 0.3384(3) 0.7994(2) 0.095(3) Uani 1 1 d . . .
H69A H 0.2730 0.3607 0.8168 0.114 Uiso 1 1 calc R . .
C70 C 0.2585(2) 0.3017(3) 0.77078(19) 0.082(3) Uani 1 1 d . . .
C71 C 0.22035(19) 0.2940(3) 0.7695(2) 0.083(3) Uani 1 1 d . . .
H71A H 0.2125 0.3127 0.7896 0.100 Uiso 1 1 calc R . .
C72 C 0.1354(2) 0.2427(6) 0.7238(3) 0.141(4) Uani 1 1 d . . .
C73 C 0.0316(2) 0.1689(4) 0.7397(4) 0.173(4) Uani 0.50 1 d PGU . 1
C74 C 0.0607(3) 0.1809(5) 0.7730(4) 0.176(4) Uani 0.50 1 d PGU . 1
H74A H 0.0573 0.1758 0.7988 0.212 Uiso 0.50 1 d PR . 1
C75 C 0.0949(2) 0.2001(6) 0.7688(5) 0.175(4) Uani 0.50 1 d PGU . 1
H75A H 0.1144 0.2082 0.7911 0.210 Uiso 0.50 1 calc PR . 1
C76 C 0.0998(3) 0.2074(5) 0.7314(5) 0.174(4) Uani 0.50 1 d PGU . 1
C77 C 0.0706(4) 0.1955(6) 0.6981(5) 0.179(4) Uani 0.50 1 d PGU . 1
H77A H 0.0739 0.2003 0.6731 0.215 Uiso 0.50 1 calc PR . 1
C78 C 0.0365(3) 0.1762(6) 0.7023(4) 0.191(4) Uani 0.50 1 d PGU . 1
C79 C -0.0004(4) 0.1864(10) 0.6641(4) 0.171(9) Uani 0.50 1 d P . 1
C80 C -0.0155(4) 0.1999(9) 0.6221(4) 0.137(8) Uani 0.50 1 d P . 1
H80A H -0.0002 0.2058 0.6056 0.164 Uiso 0.50 1 calc PR . 1
C81 C -0.0530(3) 0.2035(5) 0.6086(3) 0.051(4) Uani 0.50 1 d P . 1
C82 C -0.0748(4) 0.1958(7) 0.6332(3) 0.093(6) Uani 0.50 1 d P . 1
H82A H -0.1003 0.2001 0.6233 0.111 Uiso 0.50 1 calc PR . 1
C83 C -0.0601(4) 0.1818(8) 0.6723(5) 0.109(6) Uani 0.50 1 d P . 1
H83A H -0.0759 0.1770 0.6894 0.130 Uiso 0.50 1 d PR . 1
C84 C -0.0223(5) 0.1726(7) 0.6872(4) 0.096(6) Uani 0.50 1 d P . 1
C85 C -0.0737(2) 0.2254(4) 0.5644(2) 0.096(3) Uani 1 1 d . . .
C86 C -0.0603(2) 0.2813(4) 0.4784(2) 0.089(3) Uani 1 1 d . . .
H86A H -0.0381 0.3016 0.4897 0.107 Uiso 1 1 calc R . .
C87 C -0.0766(2) 0.2872(4) 0.4390(3) 0.105(3) Uani 1 1 d . . .
C88 C -0.0607(3) 0.3322(5) 0.4205(3) 0.151(5) Uani 1 1 d . . .
H88A H -0.0418 0.3561 0.4364 0.181 Uiso 1 1 calc R . .
C89 C -0.0709(3) 0.3443(5) 0.3802(4) 0.188(6) Uani 1 1 d . . .
H89A H -0.0589 0.3780 0.3730 0.226 Uiso 1 1 d R . .
C90 C -0.0999(3) 0.3112(4) 0.3571(3) 0.174(5) Uani 1 1 d U . .
H90A H -0.1082 0.3196 0.3302 0.209 Uiso 1 1 calc R . .
C91 C -0.1181(3) 0.2633(4) 0.3737(2) 0.124(4) Uani 1 1 d . . .
H91A H -0.1373 0.2406 0.3574 0.149 Uiso 1 1 calc R . .
C92 C -0.1062(2) 0.2510(4) 0.4159(2) 0.086(3) Uani 1 1 d . . .
C93 C -0.0279(7) 0.1427(7) 0.7544(9) 0.270(7) Uani 0.50 1 d PDU . 1
H93A H -0.0153 0.1582 0.7802 0.324 Uiso 0.50 1 d PR . 1
H93B H -0.0521 0.1610 0.7462 0.324 Uiso 0.50 1 d PR . 1
C94 C -0.0297(4) 0.0723(7) 0.7550(8) 0.273(7) Uani 0.50 1 d PDU A 1
H94A H -0.0332 0.0607 0.7800 0.327 Uiso 0.50 1 d PR A 1
H94B H -0.0525 0.0622 0.7355 0.327 Uiso 0.50 1 d PR A 1
C95 C 0.0000 0.0244(6) 0.7500 0.310(7) Uani 1 2 d SDU . 1
H95A H 0.0029 0.0358 0.7247 0.372 Uiso 0.50 1 d PR . 1
H95B H 0.0228 0.0358 0.7689 0.372 Uiso 0.50 1 d PR . 1
C96 C 0.0000 -0.0509(7) 0.7500 0.360(13) Uani 1 2 d SDU B 1
H96A H 0.0222 -0.0656 0.7445 0.540 Uiso 0.50 1 d PR B 1
H96B H -0.0213 -0.0656 0.7301 0.540 Uiso 0.50 1 d PR B 1
H96C H -0.0010 -0.0656 0.7754 0.540 Uiso 0.50 1 d PR B 1
N15' N -0.0116(3) 0.2999(5) 0.7221(3) 0.085(4) Uani 0.50 1 d PU . 2
C73' C 0.0258(2) 0.2914(4) 0.7284(4) 0.146(4) Uani 0.50 1 d PGU . 2
C74' C 0.0543(3) 0.2948(5) 0.7633(3) 0.150(4) Uani 0.50 1 d PGU . 2
H74B H 0.0489 0.3067 0.7874 0.180 Uiso 0.50 1 d PR . 2
C75' C 0.0905(3) 0.2811(6) 0.7633(4) 0.152(4) Uani 0.50 1 d PGU . 2
H75B H 0.1096 0.2834 0.7866 0.183 Uiso 0.50 1 calc PR . 2
C76' C 0.0983(3) 0.2640(6) 0.7283(5) 0.145(4) Uani 0.50 1 d PGU . 2
C77' C 0.0698(4) 0.2606(6) 0.6935(4) 0.148(4) Uani 0.50 1 d PGU . 2
H77B H 0.0750 0.2491 0.6701 0.177 Uiso 0.50 1 calc PR . 2
C78' C 0.0336(3) 0.2743(6) 0.6935(3) 0.155(4) Uani 0.50 1 d PGU . 2
C80' C -0.0151(4) 0.2624(8) 0.6187(4) 0.105(6) Uani 0.50 1 d P . 2
H80C H 0.0002 0.2575 0.6020 0.126 Uiso 0.50 1 calc PR . 2
C79' C -0.0026(4) 0.2770(6) 0.6568(4) 0.079(5) Uani 0.50 1 d PU . 2
C81' C -0.0531(4) 0.2553(6) 0.6067(3) 0.071(5) Uani 0.50 1 d P . 2
C82' C -0.0750(5) 0.2664(8) 0.6285(5) 0.110(7) Uani 0.50 1 d P . 2
H82B H -0.1006 0.2677 0.6175 0.132 Uiso 0.50 1 calc PR . 2
C83' C -0.0592(5) 0.2765(8) 0.6694(5) 0.147(7) Uani 0.50 1 d P . 2
H83B H -0.0732 0.2744 0.6874 0.176 Uiso 0.50 1 calc PR . 2
C84' C -0.0260(5) 0.2883(7) 0.6796(4) 0.104(6) Uani 0.50 1 d P . 2
C93' C -0.0320(6) 0.3276(10) 0.7523(8) 0.206(6) Uani 0.50 1 d PU . 2
H93C H -0.0557 0.3082 0.7487 0.247 Uiso 0.50 1 d PR . 2
H93D H -0.0175 0.3167 0.7784 0.247 Uiso 0.50 1 d PR . 2
C94' C -0.0374(6) 0.4002(10) 0.7498(8) 0.211(6) Uani 0.50 1 d PU C 2
H94C H -0.0437 0.4096 0.7741 0.254 Uiso 0.50 1 d PR C 2
H94D H -0.0575 0.4139 0.7277 0.254 Uiso 0.50 1 d PR C 2
C95' C 0.0000 0.4356(8) 0.7500 0.246(5) Uani 1 2 d SU . 2
H95C H 0.0200 0.4091 0.7634 0.296 Uiso 0.50 1 d PR . 2
H95D H 0.0001 0.4359 0.7228 0.296 Uiso 0.50 1 d PR . 2
C96' C 0.0198(6) 0.5073(11) 0.7568(10) 0.284(9) Uani 0.50 1 d PU . 2
H96D H 0.0434 0.5172 0.7525 0.427 Uiso 0.50 1 d PR . 2
H96E H 0.0218 0.5090 0.7845 0.427 Uiso 0.50 1 d PR . 2
H96F H 0.0006 0.5364 0.7408 0.427 Uiso 0.50 1 d PR . 2
O201 O 0.35590(12) 0.4151(2) 0.46403(15) 0.1001(19) Uani 1 1 d . . .
N201 N 0.34549(19) 0.3209(3) 0.48755(18) 0.109(3) Uani 1 1 d . . .
C201 C 0.3407(2) 0.3654(4) 0.4608(3) 0.102(3) Uani 1 1 d U . .
C202 C 0.3700(3) 0.3364(4) 0.5268(2) 0.129(4) Uani 1 1 d U . .
C203 C 0.3254(3) 0.2628(4) 0.4824(3) 0.168(4) Uani 1 1 d U . .
C103 C 0.1998(3) 0.2062(4) 0.8411(3) 0.221(5) Uani 1 1 d DU . .
C102 C 0.1697(3) 0.2529(6) 0.8894(3) 0.216(5) Uiso 1 1 d DU . .
C101 C 0.1553(3) 0.2959(4) 0.8210(3) 0.153(4) Uiso 1 1 d DU . .
O100 O 0.2223(3) 0.1964(5) 0.8859(3) 0.318(5) Uiso 1 1 d DU . .
N100 N 0.1732(2) 0.2425(4) 0.8497(2) 0.172(3) Uiso 1 1 d DU . .
N102 N 0.2326(2) 0.4074(4) 0.4907(3) 0.215(4) Uani 1 1 d DU . .
O102 O 0.2722(2) 0.3379(4) 0.5307(2) 0.213(4) Uani 1 1 d DU . .
C104 C 0.2407(3) 0.3633(5) 0.5203(4) 0.220(5) Uani 1 1 d DU . .
C105 C 0.2631(3) 0.4263(6) 0.4709(3) 0.207(5) Uani 1 1 d DU . .
C106 C 0.1912(3) 0.4282(6) 0.4771(4) 0.226(6) Uani 1 1 d DU . .
N21 N 0.0411(2) 0.2177(3) 0.52832(19) 0.107(3) Uani 1 1 d U . .
O21 O 0.01587(18) 0.2283(3) 0.49868(19) 0.158(3) Uani 1 1 d U . .
O22 O 0.03635(18) 0.2270(3) 0.5605(2) 0.146(3) Uani 1 1 d U . .
O23 O 0.07113(14) 0.1999(3) 0.52638(15) 0.106(2) Uani 1 1 d U . .
O103 O 0.28995(15) -0.0234(3) 0.73206(18) 0.151(3) Uani 1 1 d DU . .
N103 N 0.3412(2) -0.0681(4) 0.7658(3) 0.180(4) Uani 1 1 d DU . .
C107 C 0.3098(3) -0.0463(6) 0.7627(3) 0.175(4) Uani 1 1 d U . .
C108 C 0.3685(4) -0.0868(7) 0.8059(4) 0.226(6) Uani 1 1 d U . .
C109 C 0.3575(4) -0.0756(7) 0.7279(4) 0.222(6) Uani 1 1 d U . .
O104 O 0.3205(4) 0.0994(6) 0.7832(3) 0.262(7) Uani 0.50 1 d PDU . .
C110 C 0.2959(5) 0.1358(7) 0.7931(3) 0.244(6) Uani 0.50 1 d PDU . .
N104 N 0.3002(3) 0.1233(5) 0.8349(3) 0.234(6) Uani 0.50 1 d PDU . .
C112 C 0.3320(4) 0.0833(7) 0.8543(4) 0.234(7) Uani 0.50 1 d PDU . .
C111 C 0.2854(5) 0.1669(7) 0.8579(4) 0.213(8) Uani 0.50 1 d PDU . .
C113 C -0.1031(5) 0.0187(6) 0.7175(3) 0.165(6) Uani 0.50 1 d PDU . .
C114 C -0.1037(5) -0.0569(5) 0.7680(4) 0.178(7) Uani 0.50 1 d PDU . .
C115 C -0.1097(4) 0.0526(6) 0.7804(4) 0.166(7) Uani 0.50 1 d PDU . .
N105 N -0.1061(3) 0.0040(5) 0.7543(3) 0.140(5) Uani 0.50 1 d PDU . .
O105 O -0.1072(5) -0.0251(8) 0.6984(5) 0.208(6) Uiso 0.50 1 d PU . .
O1W O -0.0010(4) 0.3666(7) 0.5529(4) 0.173(6) Uiso 0.50 1 d P . .
O2W O 0.0710(4) 0.3261(8) 0.4375(5) 0.212(7) Uiso 0.50 1 d P . .
O3W O -0.0593(4) -0.0238(7) 0.6211(4) 0.178(6) Uiso 0.50 1 d P D 1
O4W O -0.0737(6) 0.0380(11) 0.6134(7) 0.129(8) Uiso 0.25 1 d P E 2
O5W O -0.0392(6) 0.0220(10) 0.6341(6) 0.105(7) Uiso 0.25 1 d P F 3
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'
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 O14 83.82(17) 2_556 .
O6 Ce1 O1 86.71(15) 2_556 .
O14 Ce1 O1 86.26(15) . .
O6 Ce1 O13 87.39(15) 2_556 .
O14 Ce1 O13 131.02(15) . .
O1 Ce1 O13 141.23(15) . .
O6 Ce1 O3 141.70(15) 2_556 .
O14 Ce1 O3 85.39(15) . .
O1 Ce1 O3 129.07(14) . .
O13 Ce1 O3 72.61(14) . .
O6 Ce1 O7 129.90(16) 2_556 2_556
O14 Ce1 O7 144.57(15) . 2_556
O1 Ce1 O7 85.44(14) . 2_556
O13 Ce1 O7 69.55(14) . 2_556
O3 Ce1 O7 73.58(14) . 2_556
O6 Ce1 N1 151.65(14) 2_556 .
O14 Ce1 N1 81.58(16) . .
O1 Ce1 N1 68.24(14) . .
O13 Ce1 N1 120.38(14) . .
O3 Ce1 N1 60.85(13) . .
O7 Ce1 N1 63.36(14) 2_556 .
O6 Ce1 N14 74.21(17) 2_556 .
O14 Ce1 N14 68.53(16) . .
O1 Ce1 N14 149.53(16) . .
O13 Ce1 N14 62.71(16) . .
O3 Ce1 N14 67.64(15) . .
O7 Ce1 N14 125.02(14) 2_556 .
N1 Ce1 N14 121.67(16) . .
O6 Ce1 N6 69.08(17) 2_556 2_556
O14 Ce1 N6 148.61(16) . 2_556
O1 Ce1 N6 76.95(15) . 2_556
O13 Ce1 N6 65.18(14) . 2_556
O3 Ce1 N6 125.73(14) . 2_556
O7 Ce1 N6 60.93(15) 2_556 2_556
N1 Ce1 N6 115.21(15) . 2_556
N14 Ce1 N6 116.13(16) . 2_556
O4 Ce2 O9 85.16(18) . .
O4 Ce2 O11 85.56(16) . .
O9 Ce2 O11 86.75(17) . .
O4 Ce2 O12 85.50(19) . .
O9 Ce2 O12 141.03(16) . .
O11 Ce2 O12 130.02(17) . .
O4 Ce2 O2 129.93(14) . .
O9 Ce2 O2 85.01(16) . .
O11 Ce2 O2 142.47(15) . .
O12 Ce2 O2 72.57(16) . .
O4 Ce2 O8 144.02(17) . .
O9 Ce2 O8 129.04(16) . .
O11 Ce2 O8 85.76(15) . .
O12 Ce2 O8 73.82(16) . .
O2 Ce2 O8 71.65(13) . .
O4 Ce2 N11 75.51(18) . .
O9 Ce2 N11 149.42(17) . .
O11 Ce2 N11 68.57(17) . .
O12 Ce2 N11 61.57(17) . .
O2 Ce2 N11 125.56(17) . .
O8 Ce2 N11 68.81(16) . .
O4 Ce2 N4 68.51(16) . .
O9 Ce2 N4 75.72(18) . .
O11 Ce2 N4 149.52(17) . .
O12 Ce2 N4 65.65(18) . .
O2 Ce2 N4 61.47(15) . .
O8 Ce2 N4 124.64(16) . .
N11 Ce2 N4 117.06(18) . .
O4 Ce2 N9 145.71(19) . .
O9 Ce2 N9 68.32(17) . .
O11 Ce2 N9 72.08(16) . .
O12 Ce2 N9 128.79(18) . .
O2 Ce2 N9 70.84(14) . .
O8 Ce2 N9 61.42(16) . .
N11 Ce2 N9 117.33(16) . .
N4 Ce2 N9 121.66(16) . .
C1 O1 Ce1 148.9(4) . .
C7 N1 N2 114.1(5) . .
C7 N1 Ce1 130.7(4) . .
N2 N1 Ce1 114.5(3) . .
O1 C1 C6 123.4(5) . .
O1 C1 C2 120.0(6) . .
C6 C1 C2 116.5(6) . .
C8 N2 N1 117.3(5) . .
C3 C2 C1 122.6(7) . .
C8 O3 Ce1 125.2(4) . .
C21 O2 Ce2 122.9(4) . .
C21 N3 N4 117.6(5) . .
C4 C3 C2 119.4(7) . .
C28 O4 Ce2 143.5(4) . .
C22 N4 N3 116.0(5) . .
C22 N4 Ce2 130.0(5) . .
N3 N4 Ce2 114.0(4) . .
C5 C4 C3 119.5(7) . .
C9 N5 C20 109.5(5) . .
C9 N5 C29 125.0(5) . .
C20 N5 C29 125.2(5) . .
C4 C5 C6 120.7(7) . .
C1 C6 C5 121.1(6) . .
C1 C6 C7 121.9(6) . .
C5 C6 C7 116.9(6) . .
C33 O6 Ce1 146.2(4) . 2_556
C39 N6 N7 115.1(6) . .
C39 N6 Ce1 129.2(5) . 2_556
N7 N6 Ce1 115.6(4) . 2_556
N1 C7 C6 125.9(6) . .
C40 O7 Ce1 122.7(4) . 2_556
C40 N7 N6 116.5(6) . .
O3 C8 N2 119.3(5) . .
O3 C8 C12 121.7(5) . .
N2 C8 C12 119.0(5) . .
C53 O8 Ce2 124.1(4) . .
C53 N8 N9 117.1(6) . .
N5 C9 C10 128.2(6) . .
N5 C9 C14 110.0(5) . .
C10 C9 C14 121.8(5) . .
C60 O9 Ce2 140.2(4) . .
C54 N9 N8 116.9(6) . .
C54 N9 Ce2 127.6(5) . .
N8 N9 Ce2 114.7(4) . .
C11 C10 C9 116.5(6) . .
C41 N10 C52 109.4(6) . .
C41 N10 C61 127.3(6) . .
C52 N10 C61 123.3(6) . .
C10 C11 C12 123.7(5) . .
C13 C12 C11 118.6(5) . .
C13 C12 C8 119.1(5) . .
C11 C12 C8 122.3(5) . .
C65 O11 Ce2 145.5(4) . .
C71 N11 N12 111.3(6) . .
C71 N11 Ce2 132.1(5) . .
N12 N11 Ce2 116.6(4) . .
C72 O12 Ce2 123.7(5) . .
C72 N12 N11 112.4(7) . .
C12 C13 C14 120.9(6) . .
C85 O13 Ce1 123.1(4) . .
C85 N13 N14 114.2(5) . .
C13 C14 C9 118.6(5) . .
C13 C14 C15 136.4(6) . .
C9 C14 C15 104.9(5) . .
C92 O14 Ce1 138.8(5) . .
C86 N14 N13 113.8(6) . .
C86 N14 Ce1 131.6(4) . .
N13 N14 Ce1 114.4(4) . .
C16 C15 C20 120.1(5) . .
C16 C15 C14 132.5(5) . .
C20 C15 C14 107.3(5) . .
C93 N15 C73 27.0(10) 2_556 .
C93 N15 C84 132(2) 2_556 .
C73 N15 C84 115.7(13) . .
C93 N15 C93 103.1(18) 2_556 .
C73 N15 C93 120.8(13) . .
C84 N15 C93 123.2(15) . .
C93 N15 N15 60.4(15) 2_556 2_556
C73 N15 N15 70.8(9) . 2_556
C84 N15 N15 164.7(12) . 2_556
C93 N15 N15 50.5(11) . 2_556
C93 N15 C73 108.7(17) 2_556 2_556
C73 N15 C73 117.2(7) . 2_556
C84 N15 C73 119.4(11) . 2_556
C93 N15 C73 21.0(7) . 2_556
N15 N15 C73 48.8(8) 2_556 2_556
C15 C16 C17 119.0(6) . .
C16 C17 C18 117.7(5) . .
C16 C17 C21 122.0(6) . .
C18 C17 C21 120.2(5) . .
C19 C18 C17 123.6(5) . .
C18 C19 C20 117.2(6) . .
C19 C20 N5 129.4(6) . .
C19 C20 C15 122.3(6) . .
N5 C20 C15 108.2(5) . .
O2 C21 N3 121.7(6) . .
O2 C21 C17 117.5(6) . .
N3 C21 C17 120.8(5) . .
N4 C22 C23 123.7(6) . .
C24 C23 C28 120.0 . .
C24 C23 C22 115.0(4) . .
C28 C23 C22 125.0(4) . .
C25 C24 C23 120.0 . .
C26 C25 C24 120.0 . .
C25 C26 C27 120.0 . .
C26 C27 C28 120.0 . .
O4 C28 C27 118.7(4) . .
O4 C28 C23 120.9(4) . .
C27 C28 C23 120.0 . .
N5 C29 C30 111.0(6) . .
C29 C30 C31 115.5(7) . .
C30 C31 C32 110.0(7) . .
O6 C33 C34 118.7(7) . .
O6 C33 C38 122.6(6) . .
C34 C33 C38 118.7(7) . .
C35 C34 C33 119.8(8) . .
C34 C35 C36 122.2(8) . .
C37 C36 C35 120.2(8) . .
C36 C37 C38 118.2(8) . .
C33 C38 C37 121.0(6) . .
C33 C38 C39 122.8(6) . .
C37 C38 C39 116.1(7) . .
N6 C39 C38 125.1(7) . .
N7 C40 O7 123.2(6) . .
N7 C40 C44 118.8(6) . .
O7 C40 C44 118.0(6) . .
C51 C50 C49 123.9(7) . .
N10 C41 C46 110.6(6) . .
N10 C41 C42 127.5(6) . .
C46 C41 C42 121.9(6) . .
C43 C42 C41 114.9(7) . .
C42 C43 C44 124.1(7) . .
C45 C44 C43 118.6(6) . .
C45 C44 C40 122.0(6) . .
C43 C44 C40 119.2(6) . .
C44 C45 C46 118.1(6) . .
C41 C46 C45 122.1(6) . .
C41 C46 C47 105.3(6) . .
C45 C46 C47 132.4(6) . .
C48 C47 C52 117.8(7) . .
C48 C47 C46 134.4(7) . .
C52 C47 C46 107.8(6) . .
C49 C48 C47 119.6(7) . .
C50 C49 C48 118.9(7) . .
C50 C49 C53 122.3(6) . .
C48 C49 C53 118.8(6) . .
C50 C51 C52 117.7(7) . .
C51 C52 N10 131.1(7) . .
C51 C52 C47 122.1(7) . .
N10 C52 C47 106.8(6) . .
O8 C53 N8 122.1(6) . .
O8 C53 C49 120.8(7) . .
N8 C53 C49 117.1(6) . .
N9 C54 C55 126.2(8) . .
C56 C55 C54 116.6(8) . .
C56 C55 C60 120.3(8) . .
C54 C55 C60 123.0(7) . .
C55 C56 C57 128.5(10) . .
C58 C57 C56 114.2(11) . .
C57 C58 C59 123.7(11) . .
C58 C59 C60 121.2(9) . .
O9 C60 C55 121.3(7) . .
O9 C60 C59 126.8(8) . .
C55 C60 C59 111.9(8) . .
N10 C61 C62 109.5(7) . .
C63 C62 C61 115.6(8) . .
C62 C63 C64 105.9(8) . .
O11 C65 C70 122.4(6) . .
O11 C65 C66 115.8(7) . .
C70 C65 C66 121.8(6) . .
C67 C66 C65 118.9(8) . .
C68 C67 C66 119.0(8) . .
C69 C68 C67 121.5(7) . .
C68 C69 C70 122.3(8) . .
C69 C70 C65 116.3(7) . .
C69 C70 C71 122.0(7) . .
C65 C70 C71 121.5(6) . .
N11 C71 C70 126.6(7) . .
O12 C72 N12 124.5(8) . .
O12 C72 C76' 122.8(10) . .
N12 C72 C76' 110.8(10) . .
O12 C72 C76 106.5(10) . .
N12 C72 C76 121.3(10) . .
C76' C72 C76 46.0(6) . .
C93 C73 N15 71(2) 2_556 .
C93 C73 C74 95(3) 2_556 .
N15 C73 C74 144.0(9) . .
C93 C73 C78 121(3) 2_556 .
N15 C73 C78 95.1(9) . .
C74 C73 C78 120.0 . .
C93 C73 N15 57(3) 2_556 2_556
N15 C73 N15 60.4(7) . 2_556
C74 C73 N15 84.0(7) . 2_556
C78 C73 N15 155.4(6) . 2_556
C73 C74 C75 120.0 . .
C73 C74 C93 23.6(10) . 2_556
C75 C74 C93 132.8(13) . 2_556
C73 C74 C83 128.3(8) . 2_556
C75 C74 C83 111.4(8) . 2_556
C93 C74 C83 113.3(15) 2_556 2_556
C74 C75 C76 120.0 . .
C75 C76 C77 120.0 . .
C75 C76 C72 122.7(10) . .
C77 C76 C72 116.1(10) . .
C78 C77 C76 120.0 . .
C77 C78 C73 120.0 . .
C77 C78 C79 117.4(9) . .
C73 C78 C79 119.1(9) . .
C77 C78 C93 126.6(8) . 2_556
C73 C78 C93 17.6(7) . 2_556
C79 C78 C93 116.0(12) . 2_556
C84 C79 C80 122.0(13) . .
C84 C79 C78 89.4(11) . .
C80 C79 C78 148.5(14) . .
C81 C80 C79 116.2(14) . .
C82 C81 C80 121.1(11) . .
C82 C81 C85 116.1(10) . .
C80 C81 C85 122.4(11) . .
C81 C82 C83 121.6(13) . .
C82 C83 C84 120.2(16) . .
C82 C83 C74 153.2(13) . 2_556
C84 C83 C74 84.8(10) . 2_556
C79 C84 C83 117.9(14) . .
C79 C84 N15 118.9(14) . .
C83 C84 N15 122.3(16) . .
O13 C85 N13 123.9(6) . .
O13 C85 C81 112.7(8) . .
N13 C85 C81 121.8(7) . .
O13 C85 C81' 128.1(8) . .
N13 C85 C81' 102.8(8) . .
C81 C85 C81' 41.0(6) . .
N14 C86 C87 121.1(7) . .
C86 C87 C88 114.4(8) . .
C86 C87 C92 126.5(8) . .
C88 C87 C92 119.1(8) . .
C89 C88 C87 125.2(9) . .
C90 C89 C88 117.3(11) . .
C89 C90 C91 121.4(9) . .
C90 C91 C92 119.8(8) . .
O14 C92 C87 122.6(6) . .
O14 C92 C91 120.2(7) . .
C87 C92 C91 117.2(8) . .
C73 C93 N15 82(2) 2_556 2_556
C73 C93 N15 102(3) 2_556 .
N15 C93 N15 69.0(15) 2_556 .
C73 C93 C94 151(4) 2_556 .
N15 C93 C94 107.8(16) 2_556 .
N15 C93 C94 106(2) . .
C73 C93 C74 62(2) 2_556 2_556
N15 C93 C74 130.9(15) 2_556 2_556
N15 C93 C74 86.8(17) . 2_556
C94 C93 C74 120.1(18) . 2_556
C73 C93 C78 42(3) 2_556 2_556
N15 C93 C78 80.4(16) 2_556 2_556
N15 C93 C78 136.5(14) . 2_556
C94 C93 C78 112(2) . 2_556
C74 C93 C78 90.9(14) 2_556 2_556
C93 C94 C95 128.7(18) . .
C94 C95 C94 96.8(16) 2_556 .
C94 C95 C96 131.6(8) 2_556 .
C94 C95 C96 131.6(8) . .
C73' N15' C84' 102.4(12) . .
C73' N15' C93' 127.0(12) . .
C84' N15' C93' 129.7(14) . .
C73' N15' C93' 36.0(10) . 2_556
C84' N15' C93' 128.1(15) . 2_556
C93' N15' C93' 94.5(14) . 2_556
C73' N15' C74' 152.7(10) . 2_556
C84' N15' C74' 100.0(13) . 2_556
C93' N15' C74' 37.7(11) . 2_556
C93' N15' C74' 130.4(15) 2_556 2_556
C93' C73' N15' 92.3(14) 2_556 .
C93' C73' C74' 52.6(13) 2_556 .
N15' C73' C74' 129.7(9) . .
C93' C73' C78' 136.8(18) 2_556 .
N15' C73' C78' 110.3(9) . .
C74' C73' C78' 120.0 . .
C93' C74' C73' 46.6(14) 2_556 .
C93' C74' C75' 137.1(16) 2_556 .
C73' C74' C75' 120.0 . .
C93' C74' N15' 60.3(16) 2_556 2_556
C73' C74' N15' 74.5(6) . 2_556
C75' C74' N15' 162.0(7) . 2_556
C74' C75' C76' 120.0 . .
C75' C76' C77' 120.0 . .
C75' C76' C72 126.7(11) . .
C77' C76' C72 113.1(11) . .
C78' C77' C76' 120.0 . .
C77' C78' C73' 120.0 . .
C77' C78' C79' 128.2(9) . .
C73' C78' C79' 111.7(9) . .
C79' C80' C81' 112.4(15) . .
C80' C79' C84' 122.3(14) . .
C80' C79' C78' 142.3(14) . .
C84' C79' C78' 93.9(11) . .
C82' C81' C80' 124.7(13) . .
C82' C81' C85 113.6(13) . .
C80' C81' C85 121.4(12) . .
C81' C82' C83' 118.5(15) . .
C84' C83' C82' 116.1(18) . .
C83' C84' C79' 123.6(15) . .
C83' C84' N15' 113.3(17) . .
C79' C84' N15' 121.2(14) . .
C73' C93' C74' 81(2) 2_556 2_556
C73' C93' C94' 143(3) 2_556 .
C74' C93' C94' 123(2) 2_556 .
C73' C93' N15' 95.2(18) 2_556 .
C74' C93' N15' 82.0(19) 2_556 .
C94' C93' N15' 115(2) . .
C73' C93' N15' 51.7(11) 2_556 2_556
C74' C93' N15' 120.0(19) 2_556 2_556
C94' C93' N15' 117.2(15) . 2_556
N15' C93' N15' 70.1(11) . 2_556
C93' C94' C95' 112.4(17) . .
C94' C95' C94' 122.4(19) 2_556 .
C94' C95' C96' 95.2(12) 2_556 .
C94' C95' C96' 141.7(15) . .
C94' C95' C96' 141.7(15) 2_556 2_556
C94' C95' C96' 95.2(12) . 2_556
C96' C95' C96' 49.3(16) . 2_556
C96' C96' C95' 65.4(8) 2_556 .
C201 N201 C203 125.4(7) . .
C201 N201 C202 115.4(7) . .
C203 N201 C202 118.8(7) . .
O201 C201 N201 127.9(8) . .
N100 C103 O100 94.4(7) . .
C103 N100 C102 124.4(8) . .
C103 N100 C101 119.5(8) . .
C102 N100 C101 111.7(8) . .
C104 N102 C105 119.0(10) . .
C104 N102 C106 115.2(10) . .
C105 N102 C106 125.4(9) . .
O102 C104 N102 121.1(12) . .
O23 N21 O22 118.9(7) . .
O23 N21 O21 121.6(8) . .
O22 N21 O21 119.4(8) . .
C107 N103 C108 123.1(11) . .
C107 N103 C109 121.9(9) . .
C108 N103 C109 115.0(9) . .
O103 C107 N103 123.7(12) . .
O104 C110 N104 105.1(10) . .
C111 N104 C110 119.1(9) . .
C111 N104 C112 120.5(9) . .
C110 N104 C112 115.3(9) . .
O105 C113 N105 109.2(14) . .
C113 N105 C114 122.2(11) . .
C113 N105 C115 118.8(10) . .
C114 N105 C115 118.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O6 2.135(5) 2_556
Ce1 O14 2.157(4) .
Ce1 O1 2.195(4) .
Ce1 O13 2.439(4) .
Ce1 O3 2.455(4) .
Ce1 O7 2.471(4) 2_556
Ce1 N1 2.625(5) .
Ce1 N14 2.638(5) .
Ce1 N6 2.654(6) 2_556
Ce2 O4 2.160(5) .
Ce2 O9 2.169(5) .
Ce2 O11 2.189(4) .
Ce2 O12 2.424(5) .
Ce2 O2 2.443(4) .
Ce2 O8 2.462(4) .
Ce2 N11 2.591(6) .
Ce2 N4 2.642(5) .
Ce2 N9 2.664(5) .
O1 C1 1.295(6) .
N1 C7 1.302(7) .
N1 N2 1.382(6) .
C1 C6 1.387(9) .
C1 C2 1.394(8) .
N2 C8 1.336(7) .
C2 C3 1.387(9) .
O3 C8 1.226(7) .
O2 C21 1.265(6) .
N3 C21 1.304(7) .
N3 N4 1.364(7) .
C3 C4 1.382(10) .
O4 C28 1.299(6) .
N4 C22 1.271(8) .
C4 C5 1.361(9) .
N5 C9 1.371(7) .
N5 C20 1.384(7) .
N5 C29 1.477(8) .
C5 C6 1.405(9) .
C6 C7 1.430(8) .
O6 C33 1.317(8) .
O6 Ce1 2.135(5) 2_556
N6 C39 1.258(8) .
N6 N7 1.387(7) .
N6 Ce1 2.654(6) 2_556
O7 C40 1.298(7) .
O7 Ce1 2.471(4) 2_556
N7 C40 1.270(8) .
C8 C12 1.462(8) .
O8 C53 1.257(7) .
N8 C53 1.325(8) .
N8 N9 1.374(7) .
C9 C10 1.393(8) .
C9 C14 1.413(8) .
O9 C60 1.293(10) .
N9 C54 1.265(8) .
C10 C11 1.351(7) .
N10 C41 1.375(8) .
N10 C52 1.395(9) .
N10 C61 1.506(9) .
C11 C12 1.398(8) .
C12 C13 1.367(7) .
O11 C65 1.332(7) .
N11 C71 1.236(8) .
N11 N12 1.378(8) .
O12 C72 1.206(11) .
N12 C72 1.344(10) .
C13 C14 1.368(7) .
O13 C85 1.243(8) .
N13 C85 1.358(9) .
N13 N14 1.419(7) .
C14 C15 1.465(7) .
O14 C92 1.291(8) .
N14 C86 1.248(9) .
C15 C16 1.378(8) .
C15 C20 1.410(8) .
N15 C93 1.32(2) 2_556
N15 C73 1.377(13) .
N15 C84 1.380(16) .
N15 C93 1.48(3) .
N15 N15 1.592(19) 2_556
N15 C73 1.729(17) 2_556
C16 C17 1.409(7) .
C17 C18 1.422(8) .
C17 C21 1.487(8) .
C18 C19 1.356(8) .
C19 C20 1.365(7) .
C22 C23 1.425(8) .
C23 C24 1.3900 .
C23 C28 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C29 C30 1.512(10) .
C30 C31 1.551(10) .
C31 C32 1.607(13) .
C33 C34 1.389(9) .
C33 C38 1.393(9) .
C34 C35 1.360(11) .
C35 C36 1.400(12) .
C36 C37 1.350(10) .
C37 C38 1.440(9) .
C38 C39 1.464(9) .
C40 C44 1.441(9) .
C50 C51 1.348(9) .
C50 C49 1.375(9) .
C41 C46 1.382(9) .
C41 C42 1.392(9) .
C42 C43 1.390(9) .
C43 C44 1.414(9) .
C44 C45 1.378(9) .
C45 C46 1.387(9) .
C46 C47 1.464(9) .
C47 C48 1.406(9) .
C47 C52 1.415(9) .
C48 C49 1.398(9) .
C49 C53 1.471(9) .
C51 C52 1.381(9) .
C54 C55 1.370(10) .
C55 C56 1.326(11) .
C55 C60 1.469(11) .
C56 C57 1.385(15) .
C57 C58 1.355(15) .
C58 C59 1.404(13) .
C59 C60 1.494(12) .
C61 C62 1.597(12) .
C62 C63 1.430(13) .
C63 C64 1.674(14) .
C65 C70 1.404(10) .
C65 C66 1.415(9) .
C66 C67 1.393(10) .
C67 C68 1.387(11) .
C68 C69 1.354(10) .
C69 C70 1.401(9) .
C70 C71 1.428(10) .
C72 C76' 1.516(13) .
C72 C76 1.624(14) .
C73 C93 0.63(2) 2_556
C73 C74 1.3900 .
C73 C78 1.3900 .
C73 N15 1.729(17) 2_556
C74 C75 1.3900 .
C74 C93 1.58(2) 2_556
C74 C83 1.94(2) 2_556
C75 C76 1.3900 .
C76 C77 1.3900 .
C77 C78 1.3900 .
C78 C79 1.659(16) .
C78 C93 1.80(3) 2_556
C79 C84 1.34(2) .
C79 C80 1.460(19) .
C80 C81 1.356(17) .
C81 C82 1.354(18) .
C81 C85 1.609(12) .
C82 C83 1.367(18) .
C83 C84 1.38(2) .
C83 C74 1.94(3) 2_556
C85 C81' 1.614(14) .
C86 C87 1.360(10) .
C87 C88 1.395(12) .
C87 C92 1.419(10) .
C88 C89 1.390(14) .
C89 C90 1.369(13) .
C90 C91 1.451(12) .
C91 C92 1.454(10) .
C93 C73 0.63(2) 2_556
C93 N15 1.32(2) 2_556
C93 C94 1.531(16) .
C93 C74 1.58(3) 2_556
C93 C78 1.80(4) 2_556
C94 C95 1.568(15) .
C95 C94 1.568(15) 2_556
C95 C96 1.635(15) .
N15' C73' 1.369(14) .
N15' C84' 1.467(17) .
N15' C93' 1.59(3) .
N15' C93' 1.74(2) 2_556
N15' C74' 1.812(17) 2_556
C73' C93' 1.02(3) 2_556
C73' C74' 1.3900 .
C73' C78' 1.3900 .
C74' C93' 1.12(2) 2_556
C74' C75' 1.3900 .
C74' N15' 1.812(18) 2_556
C75' C76' 1.3900 .
C76' C77' 1.3900 .
C77' C78' 1.3900 .
C78' C79' 1.598(16) .
C80' C79' 1.333(18) .
C80' C81' 1.38(2) .
C79' C84' 1.36(2) .
C81' C82' 1.29(2) .
C82' C83' 1.42(2) .
C83' C84' 1.22(2) .
C93' C73' 1.02(3) 2_556
C93' C74' 1.12(3) 2_556
C93' C94' 1.59(3) .
C93' N15' 1.74(2) 2_556
C94' C95' 1.60(2) .
C95' C94' 1.60(2) 2_556
C95' C96' 1.71(3) .
C95' C96' 1.71(3) 2_556
C96' C96' 1.43(4) 2_556
O201 C201 1.211(8) .
N201 C201 1.328(10) .
N201 C203 1.453(10) .
N201 C202 1.474(9) .
C103 N100 1.371(11) .
C103 O100 1.584(11) .
C102 N100 1.457(10) .
C101 N100 1.562(10) .
N102 C104 1.387(12) .
N102 C105 1.548(12) .
N102 C106 1.559(12) .
O102 C104 1.260(12) .
N21 O23 1.210(8) .
N21 O22 1.210(9) .
N21 O21 1.222(8) .
O103 C107 1.236(11) .
N103 C107 1.246(12) .
N103 C108 1.551(13) .
N103 C109 1.620(16) .
O104 C110 1.33(2) .
C110 N104 1.462(12) .
N104 C111 1.453(14) .
N104 C112 1.478(13) .
C113 O105 1.15(2) .
C113 N105 1.369(14) .
C114 N105 1.402(14) .
C115 N105 1.431(14) .
