#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019942.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_7019942
loop_
_publ_author_name
'Chen, Kai'
'Dong, Da-Peng'
'Sun, Zhen-Gang'
'Jiao, Cheng-Qi'
'Li, Chao'
'Wang, Cheng-Lin'
'Zhu, Yan-Yu'
'Zhao, Yan'
'Zhu, Jiang'
'Sun, Shou-Hui'
'Zheng, Ming-Jing'
'Tian, Hui'
'Chu, Wei'
_publ_section_title
;
 A series of novel lanthanide carboxyphosphonates with a 3D framework
 structure: synthesis, structure, and luminescent and magnetic properties.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10948
_journal_page_last               10956
_journal_paper_doi               10.1039/c2dt30363a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C37 H61 Ce3 N3 O31 P3'
_chemical_formula_weight         1557.16
_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                106.4850(10)
_cell_angle_beta                 117.1430(10)
_cell_angle_gamma                103.2360(10)
_cell_formula_units_Z            2
_cell_length_a                   15.2095(12)
_cell_length_b                   15.3049(12)
_cell_length_c                   15.3698(12)
_cell_measurement_reflns_used    3962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      2.69
_cell_volume                     2770.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Smart Apex II CCD'
_diffrn_measurement_method       '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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15700
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_T_max  0.7557
_exptl_absorpt_correction_T_min  0.6161
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.684
_refine_diff_density_min         -4.982
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         11153
_refine_ls_number_restraints     2130
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0672
_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)+(0.0946P)²+52.8413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1953
_reflns_number_gt                8523
_reflns_number_total             11153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30363a.txt
_cod_data_source_block           szg167
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7019942
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 0.05686(4) 0.19758(4) 0.36611(4) 0.01542(14) Uani 1 1 d .
Ce2 Ce 0.32052(4) 0.18275(4) 0.61513(4) 0.01586(14) Uani 1 1 d .
Ce3 Ce -0.08463(4) 0.14570(4) 0.56272(4) 0.01636(15) Uani 1 1 d .
P1 P 0.12575(19) 0.01765(19) 0.3101(2) 0.0174(5) Uani 1 1 d .
P2 P 0.19642(19) 0.30505(18) 0.6739(2) 0.0173(5) Uani 1 1 d .
P3 P -0.11717(18) -0.02455(18) 0.3573(2) 0.0147(5) Uani 1 1 d .
O1 O 0.0232(7) 0.0269(6) 0.2355(7) 0.0359(10) Uani 1 1 d U
O2 O 0.1863(7) 0.1081(6) 0.4208(7) 0.0386(10) Uani 1 1 d U
O3 O 0.1127(7) -0.0797(6) 0.3165(7) 0.0366(10) Uani 1 1 d U
O4 O 0.7135(7) 0.0975(7) 0.4611(8) 0.0396(15) Uani 1 1 d U
O5 O 0.6364(7) -0.0446(6) 0.4614(7) 0.0350(14) Uani 1 1 d U
O6 O 0.2791(6) 0.2757(6) 0.7473(7) 0.0337(11) Uani 1 1 d U
O7 O 0.1745(6) 0.2548(6) 0.5609(7) 0.0337(11) Uani 1 1 d U
O8 O 0.0953(6) 0.2903(6) 0.6742(7) 0.0327(11) Uani 1 1 d U
O9 O 0.1297(7) 0.7435(6) 0.5292(7) 0.0364(12) Uani 1 1 d U
O10 O -0.0028(7) 0.6801(6) 0.5498(7) 0.0345(12) Uani 1 1 d U
O11 O -0.0564(7) 0.0897(6) 0.4033(7) 0.0354(10) Uani 1 1 d U
O12 O -0.0461(7) -0.0806(6) 0.3723(7) 0.0358(10) Uani 1 1 d U
O13 O -0.1813(7) -0.0384(6) 0.4086(7) 0.0351(10) Uani 1 1 d U
O14 O -0.2781(7) -0.5079(7) -0.1118(8) 0.0434(9) Uani 1 1 d U
H21A H -0.2948 -0.5254 -0.1769 0.052 Uiso 1 1 d R
O15 O -0.4228(7) -0.5318(7) -0.1065(8) 0.0427(9) Uani 1 1 d U
O16 O 0.5238(7) 0.2721(7) 0.7909(8) 0.0421(12) Uani 1 1 d U
O17 O 0.4149(7) 0.1389(7) 0.7730(7) 0.0386(12) Uani 1 1 d U
O18 O 0.9662(7) 0.2363(7) 1.1981(8) 0.0424(16) Uani 1 1 d U
O19 O 0.8511(7) 0.1399(7) 1.2171(7) 0.0407(17) Uani 1 1 d U
O20 O 0.4052(7) 0.3585(6) 0.6390(7) 0.0384(11) Uani 1 1 d U
O21 O 0.4433(7) 0.2477(7) 0.5551(7) 0.0401(12) Uani 1 1 d U
O22 O 0.7997(7) 0.7426(7) 0.6773(8) 0.0399(15) Uani 1 1 d U
O23 O 0.8174(7) 0.6252(7) 0.5727(8) 0.0412(15) Uani 1 1 d U
O24 O -0.0968(7) 0.2799(7) 0.6922(7) 0.0392(6) Uani 1 1 d U
H24C H -0.0379 0.3327 0.7306 0.059 Uiso 1 1 d R
H24D H -0.1492 0.2926 0.6555 0.059 Uiso 1 1 d R
O1W O 0.4811(8) 0.8105(8) 0.8169(9) 0.0573(14) Uani 1 1 d U
H1WA H 0.4532 0.8474 0.7933 0.086 Uiso 1 1 d R
H1WB H 0.4905 0.8217 0.8786 0.086 Uiso 1 1 d R
O2W O 0.3359(7) 0.9019(7) 0.7557(8) 0.0472(14) Uani 1 1 d U
H2WA H 0.2931 0.9229 0.7183 0.071 Uiso 1 1 d R
H2WB H 0.3418 0.9169 0.8163 0.071 Uiso 1 1 d R
O3W O 0.9088(19) 0.9872(18) 0.0183(18) 0.172(9) Uani 1 1 d U
H3WC H 0.9360 1.0295 0.0835 0.207 Uiso 1 1 d R
H3WB H 0.8858 0.9280 0.0111 0.258 Uiso 1 1 d R
O4W O 0.7214(10) 0.9377(9) 0.9375(10) 0.077(2) Uani 1 1 d U
H4WA H 0.6628 0.9388 0.9294 0.116 Uiso 1 1 d R
H4WB H 0.7317 0.9564 0.8947 0.116 Uiso 1 1 d R
O5W O 0.9442(9) 0.4912(9) 0.7520(10) 0.077(2) Uani 1 1 d U
H5WA H 0.8905 0.5029 0.7162 0.115 Uiso 1 1 d R
H5WB H 0.9295 0.4578 0.7828 0.115 Uiso 1 1 d R
O6W O 0.7384(9) 0.3097(8) 0.7515(9) 0.0694(18) Uani 1 1 d U
H6WA H 0.6805 0.3146 0.7122 0.104 Uiso 1 1 d R
H6WB H 0.7230 0.2604 0.7649 0.104 Uiso 1 1 d R
O7W O 0.9141(9) 0.2941(9) 0.8810(10) 0.075(2) Uani 1 1 d U
H7WC H 0.9658 0.3464 0.9391 0.090 Uiso 1 1 d R
H7WB H 0.9071 0.2435 0.8937 0.113 Uiso 1 1 d R
N1 N 0.3200(7) 0.0410(7) 0.3229(7) 0.0247(19) Uani 1 1 d .
H3C H 0.3367 0.0555 0.3910 0.030 Uiso 1 1 d R
N2 N 0.2118(6) 0.4865(6) 0.6644(7) 0.0196(17) Uani 1 1 d .
H2C H 0.1589 0.4379 0.5964 0.024 Uiso 1 1 d R
N3 N -0.2480(7) -0.1813(7) 0.1418(7) 0.027(2) Uani 1 1 d .
H1C H -0.2542 -0.2137 0.1804 0.032 Uiso 1 1 d R
C1 C 0.2106(8) 0.0411(9) 0.2586(9) 0.027(2) Uani 1 1 d U
H28A H 0.1720 -0.0097 0.1837 0.033 Uiso 1 1 calc R
H28B H 0.2213 0.1057 0.2577 0.033 Uiso 1 1 calc R
C2 C 0.4050(8) 0.1187(9) 0.3321(10) 0.029(2) Uani 1 1 d U
H30A H 0.4049 0.1834 0.3635 0.035 Uiso 1 1 calc R
H30B H 0.3887 0.1054 0.2596 0.035 Uiso 1 1 calc R
C3 C 0.5178(9) 0.1236(8) 0.4028(10) 0.0284(19) Uani 1 1 d U
H32A H 0.5706 0.1729 0.4025 0.034 Uiso 1 1 calc R
H32B H 0.5381 0.1450 0.4776 0.034 Uiso 1 1 calc R
C4 C 0.5202(8) 0.0224(8) 0.3612(10) 0.028(2) Uani 1 1 d U
H33A H 0.5075 0.0075 0.2891 0.033 Uiso 1 1 calc R
C5 C 0.4266(8) -0.0618(8) 0.3436(9) 0.0252(19) Uani 1 1 d U
H31A H 0.4235 -0.1262 0.3059 0.030 Uiso 1 1 calc R
H31B H 0.4413 -0.0549 0.4142 0.030 Uiso 1 1 calc R
C6 C 0.3182(8) -0.0598(8) 0.2784(10) 0.0278(19) Uani 1 1 d U
H29A H 0.2968 -0.0798 0.2034 0.033 Uiso 1 1 calc R
H29B H 0.2640 -0.1083 0.2779 0.033 Uiso 1 1 calc R
C7 C 0.6325(9) 0.0247(8) 0.4332(9) 0.028(2) Uani 1 1 d U
C8 C 0.2754(8) 0.4392(8) 0.7273(9) 0.024(2) Uani 1 1 d U
H2A H 0.2999 0.4732 0.8032 0.029 Uiso 1 1 calc R
H2B H 0.3394 0.4484 0.7249 0.029 Uiso 1 1 calc R
C9 C 0.1585(8) 0.5290(8) 0.7139(9) 0.0254(19) Uani 1 1 d U
H4A H 0.2138 0.5790 0.7888 0.030 Uiso 1 1 calc R
H4B H 0.1111 0.4759 0.7156 0.030 Uiso 1 1 calc R
C10 C 0.0928(8) 0.5764(8) 0.6535(9) 0.0252(19) Uani 1 1 d U
H6A H 0.0285 0.5242 0.5839 0.030 Uiso 1 1 calc R
H6B H 0.0687 0.6109 0.6956 0.030 Uiso 1 1 calc R
C11 C 0.1570(9) 0.6510(8) 0.6330(9) 0.0259(19) Uani 1 1 d U
H7A H 0.2137 0.7076 0.7049 0.031 Uiso 1 1 calc R
C12 C 0.2160(8) 0.6089(8) 0.5880(9) 0.0247(18) Uani 1 1 d U
H5A H 0.1632 0.5582 0.5128 0.030 Uiso 1 1 calc R
H5B H 0.2648 0.6622 0.5880 0.030 Uiso 1 1 calc R
C13 C 0.2813(8) 0.5623(8) 0.6532(9) 0.0254(19) Uani 1 1 d U
H3A H 0.3113 0.5305 0.6166 0.030 Uiso 1 1 calc R
H3B H 0.3415 0.6145 0.7253 0.030 Uiso 1 1 calc R
C14 C 0.0901(8) 0.6946(8) 0.5654(9) 0.0248(19) Uani 1 1 d U
C15 C -0.2114(9) -0.0720(8) 0.2090(8) 0.0255(19) Uani 1 1 d U
H1A H -0.2752 -0.0597 0.1954 0.031 Uiso 1 1 calc R
H1B H -0.1764 -0.0337 0.1843 0.031 Uiso 1 1 calc R
C16 C -0.1662(10) -0.1992(9) 0.1187(10) 0.037(2) Uani 1 1 d U
H23A H -0.0947 -0.1665 0.1865 0.044 Uiso 1 1 calc R
H23B H -0.1632 -0.1705 0.0709 0.044 Uiso 1 1 calc R
C17 C -0.1970(11) -0.3098(10) 0.0654(11) 0.047(3) Uani 1 1 d U
H25A H -0.1944 -0.3372 0.1158 0.057 Uiso 1 1 calc R
H25B H -0.1448 -0.3203 0.0488 0.057 Uiso 1 1 calc R
C18 C -0.3117(12) -0.3650(11) -0.0403(12) 0.054(3) Uani 1 1 d U
H27A H -0.3093 -0.3415 -0.0926 0.064 Uiso 1 1 calc R
C19 C -0.3951(12) -0.3393(11) -0.0213(12) 0.054(3) Uani 1 1 d U
H26A H -0.4068 -0.3697 0.0222 0.064 Uiso 1 1 calc R
H26B H -0.4640 -0.3671 -0.0911 0.064 Uiso 1 1 calc R
C20 C -0.3567(11) -0.2263(10) 0.0371(10) 0.041(2) Uani 1 1 d U
H24A H -0.3521 -0.1965 -0.0094 0.049 Uiso 1 1 calc R
H24B H -0.4088 -0.2123 0.0519 0.049 Uiso 1 1 calc R
C21 C -0.3373(14) -0.4796(13) -0.0883(13) 0.065(4) Uani 1 1 d U
C22 C 0.5077(8) 0.2076(9) 0.8221(9) 0.027(2) Uani 1 1 d U
C23 C 0.6026(9) 0.2045(9) 0.9135(9) 0.030(2) Uani 1 1 d U
C24 C 0.7076(9) 0.2725(9) 0.9636(10) 0.037(2) Uani 1 1 d U
H11A H 0.7209 0.3226 0.9425 0.045 Uiso 1 1 calc R
C25 C 0.7939(10) 0.2665(10) 1.0457(10) 0.038(2) Uani 1 1 d U
H13A H 0.8648 0.3125 1.0788 0.045 Uiso 1 1 calc R
C26 C 0.7756(9) 0.1946(9) 1.0776(9) 0.031(2) Uani 1 1 d U
C27 C 0.6710(9) 0.1277(10) 1.0306(10) 0.038(2) Uani 1 1 d U
H37A H 0.6587 0.0803 1.0553 0.046 Uiso 1 1 calc R
C28 C 0.5841(9) 0.1304(9) 0.9471(10) 0.035(2) Uani 1 1 d U
H12A H 0.5137 0.0831 0.9133 0.042 Uiso 1 1 calc R
C29 C 0.8711(9) 0.1900(9) 1.1694(9) 0.031(2) Uani 1 1 d U
C30 C 0.4581(8) 0.3366(8) 0.5985(10) 0.0275(19) Uani 1 1 d U
C31 C 0.5401(9) 0.4192(8) 0.6081(10) 0.031(2) Uani 1 1 d U
C32 C 0.5495(9) 0.5172(8) 0.6450(10) 0.0293(19) Uani 1 1 d U
H18A H 0.5039 0.5321 0.6656 0.035 Uiso 1 1 calc R
C33 C 0.6252(9) 0.5917(9) 0.6513(10) 0.031(2) Uani 1 1 d U
H19A H 0.6312 0.6570 0.6773 0.037 Uiso 1 1 calc R
C34 C 0.6947(8) 0.5713(8) 0.6188(9) 0.0266(19) Uani 1 1 d U
C35 C 0.6858(9) 0.4739(9) 0.5832(10) 0.033(2) Uani 1 1 d U
H22A H 0.7327 0.4595 0.5643 0.039 Uiso 1 1 calc R
C36 C 0.6081(9) 0.3970(9) 0.5752(10) 0.033(2) Uani 1 1 d U
H35A H 0.6013 0.3315 0.5483 0.039 Uiso 1 1 calc R
C37 C 0.7747(9) 0.6507(8) 0.6225(10) 0.029(2) Uani 1 1 d U
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'
P P 0.1023 0.0942 '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
O7 Ce1 O11 77.0(3) . .
O7 Ce1 O10 74.6(3) . 2_566
O11 Ce1 O10 80.4(3) . 2_566
O7 Ce1 O23 78.7(3) . 2_666
O11 Ce1 O23 145.8(3) . 2_666
O10 Ce1 O23 70.1(3) 2_566 2_666
O7 Ce1 O1 118.8(3) . .
O11 Ce1 O1 82.2(3) . .
O10 Ce1 O1 154.8(3) 2_566 .
O23 Ce1 O1 131.1(3) 2_666 .
O7 Ce1 O22 100.5(3) . 2_666
O11 Ce1 O22 158.5(3) . 2_666
O10 Ce1 O22 119.9(3) 2_566 2_666
O23 Ce1 O22 50.7(3) 2_666 2_666
O1 Ce1 O22 80.5(3) . 2_666
O7 Ce1 O2 65.9(3) . .
O11 Ce1 O2 87.2(3) . .
O10 Ce1 O2 140.3(3) 2_566 .
O23 Ce1 O2 104.3(3) 2_666 .
O1 Ce1 O2 56.1(3) . .
O22 Ce1 O2 72.6(3) 2_666 .
O7 Ce1 O19 139.0(3) . 1_454
O11 Ce1 O19 71.2(3) . 1_454
O10 Ce1 O19 75.2(3) 2_566 1_454
O23 Ce1 O19 115.5(3) 2_666 1_454
O1 Ce1 O19 82.0(3) . 1_454
O22 Ce1 O19 118.4(3) 2_666 1_454
O2 Ce1 O19 135.5(3) . 1_454
O7 Ce1 O18 150.2(3) . 1_454
O11 Ce1 O18 120.8(3) . 1_454
O10 Ce1 O18 84.7(3) 2_566 1_454
O23 Ce1 O18 74.2(3) 2_666 1_454
O1 Ce1 O18 88.8(3) . 1_454
O22 Ce1 O18 71.4(3) 2_666 1_454
O2 Ce1 O18 133.1(3) . 1_454
O19 Ce1 O18 49.6(3) 1_454 1_454
O7 Ce1 C37 89.8(3) . 2_666
O11 Ce1 C37 166.7(3) . 2_666
O10 Ce1 C37 94.6(3) 2_566 2_666
O23 Ce1 C37 25.0(3) 2_666 2_666
O1 Ce1 C37 106.1(3) . 2_666
O22 Ce1 C37 25.7(3) 2_666 2_666
O2 Ce1 C37 88.9(3) . 2_666
O19 Ce1 C37 119.7(3) 1_454 2_666
O18 Ce1 C37 70.5(3) 1_454 2_666
O7 Ce1 C29 152.3(3) . 1_454
O11 Ce1 C29 96.3(3) . 1_454
O10 Ce1 C29 77.8(3) 2_566 1_454
O23 Ce1 C29 94.1(3) 2_666 1_454
O1 Ce1 C29 86.2(3) . 1_454
O22 Ce1 C29 95.1(3) 2_666 1_454
O2 Ce1 C29 141.4(3) . 1_454
O19 Ce1 C29 25.2(3) 1_454 1_454
O18 Ce1 C29 24.5(3) 1_454 1_454
C37 Ce1 C29 94.6(3) 2_666 1_454
O7 Ce1 P1 92.78(19) . .
O11 Ce1 P1 85.3(2) . .
O10 Ce1 P1 162.67(19) 2_566 .
O23 Ce1 P1 119.7(2) 2_666 .
O1 Ce1 P1 28.08(19) . .
O22 Ce1 P1 73.5(2) 2_666 .
O2 Ce1 P1 28.1(2) . .
O19 Ce1 P1 109.4(2) 1_454 .
O18 Ce1 P1 111.2(2) 1_454 .
C37 Ce1 P1 97.2(2) 2_666 .
C29 Ce1 P1 113.6(2) 1_454 .
O2 Ce2 O13 79.1(3) . 2_556
O2 Ce2 O5 76.6(3) . 2_656
O13 Ce2 O5 80.4(3) 2_556 2_656
O2 Ce2 O20 96.6(3) . .
O13 Ce2 O20 156.0(3) 2_556 .
O5 Ce2 O20 122.0(3) 2_656 .
O2 Ce2 O21 80.8(3) . .
O13 Ce2 O21 148.6(3) 2_556 .
O5 Ce2 O21 71.6(3) 2_656 .
O20 Ce2 O21 50.6(3) . .
O2 Ce2 O17 142.5(3) . .
O13 Ce2 O17 71.8(3) 2_556 .
O5 Ce2 O17 75.7(3) 2_656 .
O20 Ce2 O17 119.4(3) . .
O21 Ce2 O17 113.2(3) . .
O2 Ce2 O6 119.3(3) . .
O13 Ce2 O6 80.0(3) 2_556 .
O5 Ce2 O6 151.6(3) 2_656 .
O20 Ce2 O6 81.7(3) . .
O21 Ce2 O6 131.2(3) . .
O17 Ce2 O6 78.7(3) . .
O2 Ce2 O7 66.0(3) . .
O13 Ce2 O7 86.5(3) 2_556 .
O5 Ce2 O7 142.0(3) 2_656 .
O20 Ce2 O7 70.4(3) . .
O21 Ce2 O7 106.9(3) . .
O17 Ce2 O7 133.1(3) . .
O6 Ce2 O7 56.4(3) . .
O2 Ce2 O16 153.2(3) . .
O13 Ce2 O16 120.6(3) 2_556 .
O5 Ce2 O16 88.5(3) 2_656 .
O20 Ce2 O16 72.5(3) . .
O21 Ce2 O16 73.4(3) . .
O17 Ce2 O16 48.9(3) . .
O6 Ce2 O16 84.0(3) . .
O7 Ce2 O16 128.4(3) . .
O2 Ce2 C30 90.2(3) . .
O13 Ce2 C30 169.3(3) 2_556 .
O5 Ce2 C30 96.4(3) 2_656 .
O20 Ce2 C30 25.6(3) . .
O21 Ce2 C30 25.1(3) . .
O17 Ce2 C30 117.5(3) . .
O6 Ce2 C30 106.3(3) . .
O7 Ce2 C30 90.0(3) . .
O16 Ce2 C30 69.3(3) . .
O2 Ce2 C22 156.9(3) . .
O13 Ce2 C22 96.4(3) 2_556 .
O5 Ce2 C22 80.3(3) 2_656 .
O20 Ce2 C22 96.2(3) . .
O21 Ce2 C22 92.7(3) . .
O17 Ce2 C22 24.6(3) . .
O6 Ce2 C22 81.6(3) . .
O7 Ce2 C22 136.8(3) . .
O16 Ce2 C22 24.4(3) . .
C30 Ce2 C22 93.1(3) . .
O2 Ce2 P2 93.4(2) . .
O13 Ce2 P2 84.18(19) 2_556 .
O5 Ce2 P2 162.91(19) 2_656 .
O20 Ce2 P2 72.4(2) . .
O21 Ce2 P2 121.0(2) . .
O17 Ce2 P2 106.4(2) . .
O6 Ce2 P2 28.11(18) . .
O7 Ce2 P2 28.38(19) . .
O16 Ce2 P2 105.8(2) . .
C30 Ce2 P2 97.4(2) . .
C22 Ce2 P2 108.8(2) . .
O12 Ce3 O8 73.9(3) 2_556 .
O12 Ce3 O3 73.3(3) 2_556 2_556
O8 Ce3 O3 109.2(3) . 2_556
O12 Ce3 O4 142.2(3) 2_556 1_455
O8 Ce3 O4 143.4(3) . 1_455
O3 Ce3 O4 84.4(3) 2_556 1_455
O12 Ce3 O9 141.6(3) 2_556 2_566
O8 Ce3 O9 79.8(3) . 2_566
O3 Ce3 O9 143.0(3) 2_556 2_566
O4 Ce3 O9 70.4(3) 1_455 2_566
O12 Ce3 O24 121.7(3) 2_556 .
O8 Ce3 O24 74.5(3) . .
O3 Ce3 O24 72.6(3) 2_556 .
O4 Ce3 O24 77.9(3) 1_455 .
O9 Ce3 O24 75.8(3) 2_566 .
O12 Ce3 O11 77.6(3) 2_556 .
O8 Ce3 O11 89.3(3) . .
O3 Ce3 O11 139.1(3) 2_556 .
O4 Ce3 O11 102.3(3) 1_455 .
O9 Ce3 O11 74.5(3) 2_566 .
O24 Ce3 O11 148.3(3) . .
O12 Ce3 O13 76.8(3) 2_556 .
O8 Ce3 O13 138.5(2) . .
O3 Ce3 O13 89.5(3) 2_556 .
O4 Ce3 O13 72.8(3) 1_455 .
O9 Ce3 O13 107.4(3) 2_566 .
O24 Ce3 O13 146.9(3) . .
O11 Ce3 O13 55.7(3) . .
O12 Ce3 P3 71.1(2) 2_556 .
O8 Ce3 P3 112.73(19) . .
O3 Ce3 P3 112.9(2) 2_556 .
O4 Ce3 P3 91.0(2) 1_455 .
O9 Ce3 P3 94.7(2) 2_566 .
O24 Ce3 P3 167.2(2) . .
O11 Ce3 P3 28.37(18) . .
O13 Ce3 P3 28.01(17) . .
O3 P1 O1 117.8(5) . .
O3 P1 O2 113.5(5) . .
O1 P1 O2 106.3(5) . .
O3 P1 C1 109.0(5) . .
O1 P1 C1 104.9(5) . .
O2 P1 C1 104.2(5) . .
O3 P1 Ce1 139.4(3) . .
O1 P1 Ce1 52.3(3) . .
O2 P1 Ce1 54.1(3) . .
C1 P1 Ce1 111.5(4) . .
O8 P2 O6 117.6(4) . .
O8 P2 O7 114.2(5) . .
O6 P2 O7 106.4(5) . .
O8 P2 C8 109.1(5) . .
O6 P2 C8 102.4(5) . .
O7 P2 C8 106.0(5) . .
O8 P2 Ce2 141.5(3) . .
O6 P2 Ce2 52.2(3) . .
O7 P2 Ce2 54.5(3) . .
C8 P2 Ce2 109.5(3) . .
O12 P3 O13 113.4(5) . .
O12 P3 O11 114.9(5) . .
O13 P3 O11 106.0(5) . .
O12 P3 C15 106.5(5) . .
O13 P3 C15 109.8(5) . .
O11 P3 C15 106.0(5) . .
O12 P3 Ce3 121.5(4) . .
O13 P3 Ce3 53.7(3) . .
O11 P3 Ce3 53.9(3) . .
C15 P3 Ce3 131.9(3) . .
P1 O1 Ce1 99.6(4) . .
P1 O2 Ce2 147.4(5) . .
P1 O2 Ce1 97.8(4) . .
Ce2 O2 Ce1 113.5(3) . .
P1 O3 Ce3 133.8(5) . 2_556
C7 O4 Ce3 134.8(7) . 1_655
C7 O5 Ce2 124.3(7) . 2_656
P2 O6 Ce2 99.7(4) . .
P2 O7 Ce1 148.4(5) . .
P2 O7 Ce2 97.1(4) . .
Ce1 O7 Ce2 113.6(3) . .
P2 O8 Ce3 131.7(5) . .
C14 O9 Ce3 137.0(7) . 2_566
C14 O10 Ce1 128.2(7) . 2_566
P3 O11 Ce1 134.4(5) . .
P3 O11 Ce3 97.7(4) . .
Ce1 O11 Ce3 127.4(3) . .
P3 O12 Ce3 167.4(6) . 2_556
P3 O13 Ce2 135.9(5) . 2_556
P3 O13 Ce3 98.3(4) . .
Ce2 O13 Ce3 125.5(3) 2_556 .
C21 O14 H21A 118.5 . .
C22 O16 Ce2 92.8(7) . .
C22 O17 Ce2 96.9(7) . .
C29 O18 Ce1 94.5(7) . 1_656
C29 O19 Ce1 94.2(7) . 1_656
C30 O20 Ce2 94.5(7) . .
C30 O21 Ce2 94.0(7) . .
C37 O22 Ce1 91.7(7) . 2_666
C37 O23 Ce1 95.7(7) . 2_666
Ce3 O24 H24C 109.6 . .
Ce3 O24 H24D 109.1 . .
H24C O24 H24D 109.5 . .
H1WA O1W H1WB 109.3 . .
H2WA O2W H2WB 109.4 . .
H3WC O3W H3WB 110.0 . .
H4WA O4W H4WB 109.5 . .
H5WA O5W H5WB 109.4 . .
H6WA O6W H6WB 109.4 . .
H7WC O7W H7WB 109.9 . .
C2 N1 C6 111.8(8) . .
C2 N1 C1 111.7(8) . .
C6 N1 C1 111.9(8) . .
C2 N1 H3C 107.2 . .
C6 N1 H3C 106.6 . .
C1 N1 H3C 107.3 . .
C13 N2 C8 111.2(7) . .
C13 N2 C9 112.1(8) . .
C8 N2 C9 111.0(8) . .
C13 N2 H2C 107.1 . .
C8 N2 H2C 107.7 . .
C9 N2 H2C 107.4 . .
C20 N3 C15 112.7(9) . .
C20 N3 C16 109.7(9) . .
C15 N3 C16 111.4(8) . .
C20 N3 H1C 107.1 . .
C15 N3 H1C 107.9 . .
C16 N3 H1C 107.9 . .
N1 C1 P1 114.9(7) . .
N1 C1 H28A 108.5 . .
P1 C1 H28A 108.5 . .
N1 C1 H28B 108.5 . .
P1 C1 H28B 108.5 . .
H28A C1 H28B 107.5 . .
N1 C2 C3 112.4(9) . .
N1 C2 H30A 109.1 . .
C3 C2 H30A 109.1 . .
N1 C2 H30B 109.1 . .
C3 C2 H30B 109.1 . .
H30A C2 H30B 107.9 . .
C4 C3 C2 111.1(9) . .
C4 C3 H32A 109.4 . .
C2 C3 H32A 109.4 . .
C4 C3 H32B 109.4 . .
C2 C3 H32B 109.4 . .
H32A C3 H32B 108.0 . .
C7 C4 C3 112.1(9) . .
C7 C4 C5 112.9(9) . .
C3 C4 C5 111.7(9) . .
C7 C4 H33A 106.5 . .
C3 C4 H33A 106.5 . .
C5 C4 H33A 106.5 . .
C6 C5 C4 112.5(9) . .
C6 C5 H31A 109.1 . .
C4 C5 H31A 109.1 . .
C6 C5 H31B 109.1 . .
C4 C5 H31B 109.1 . .
H31A C5 H31B 107.8 . .
N1 C6 C5 112.5(9) . .
N1 C6 H29A 109.1 . .
C5 C6 H29A 109.1 . .
N1 C6 H29B 109.1 . .
C5 C6 H29B 109.1 . .
H29A C6 H29B 107.8 . .
O4 C7 O5 125.1(10) . .
O4 C7 C4 116.6(10) . .
O5 C7 C4 118.3(10) . .
N2 C8 P2 113.0(7) . .
N2 C8 H2A 109.0 . .
P2 C8 H2A 109.0 . .
N2 C8 H2B 109.0 . .
P2 C8 H2B 109.0 . .
H2A C8 H2B 107.8 . .
N2 C9 C10 113.3(9) . .
N2 C9 H4A 108.9 . .
C10 C9 H4A 108.9 . .
N2 C9 H4B 108.9 . .
C10 C9 H4B 108.9 . .
H4A C9 H4B 107.7 . .
C11 C10 C9 112.6(8) . .
C11 C10 H6A 109.1 . .
C9 C10 H6A 109.1 . .
C11 C10 H6B 109.1 . .
C9 C10 H6B 109.1 . .
H6A C10 H6B 107.8 . .
C10 C11 C12 112.2(9) . .
C10 C11 C14 113.6(9) . .
C12 C11 C14 112.3(9) . .
C10 C11 H7A 106.0 . .
C12 C11 H7A 106.0 . .
C14 C11 H7A 106.0 . .
C13 C12 C11 113.0(9) . .
C13 C12 H5A 109.0 . .
C11 C12 H5A 109.0 . .
C13 C12 H5B 109.0 . .
C11 C12 H5B 109.0 . .
H5A C12 H5B 107.8 . .
N2 C13 C12 110.9(8) . .
N2 C13 H3A 109.5 . .
C12 C13 H3A 109.5 . .
N2 C13 H3B 109.5 . .
C12 C13 H3B 109.5 . .
H3A C13 H3B 108.0 . .
O9 C14 O10 123.8(10) . .
O9 C14 C11 118.3(9) . .
O10 C14 C11 117.8(9) . .
N3 C15 P3 115.3(7) . .
N3 C15 H1A 108.5 . .
P3 C15 H1A 108.5 . .
N3 C15 H1B 108.5 . .
P3 C15 H1B 108.5 . .
H1A C15 H1B 107.5 . .
N3 C16 C17 110.2(11) . .
N3 C16 H23A 109.6 . .
C17 C16 H23A 109.6 . .
N3 C16 H23B 109.6 . .
C17 C16 H23B 109.6 . .
H23A C16 H23B 108.1 . .
C16 C17 C18 111.3(12) . .
C16 C17 H25A 109.4 . .
C18 C17 H25A 109.4 . .
C16 C17 H25B 109.4 . .
C18 C17 H25B 109.4 . .
H25A C17 H25B 108.0 . .
C19 C18 C21 115.4(13) . .
C19 C18 C17 111.5(12) . .
C21 C18 C17 107.4(12) . .
C19 C18 H27A 107.4 . .
C21 C18 H27A 107.4 . .
C17 C18 H27A 107.4 . .
C18 C19 C20 111.3(12) . .
C18 C19 H26A 109.4 . .
C20 C19 H26A 109.4 . .
C18 C19 H26B 109.4 . .
C20 C19 H26B 109.4 . .
H26A C19 H26B 108.0 . .
N3 C20 C19 110.3(11) . .
N3 C20 H24A 109.6 . .
C19 C20 H24A 109.6 . .
N3 C20 H24B 109.6 . .
C19 C20 H24B 109.6 . .
H24A C20 H24B 108.1 . .
O15 C21 O14 127.3(16) . .
O15 C21 C18 112.4(15) . .
O14 C21 C18 120.0(15) . .
O17 C22 O16 121.2(10) . .
O17 C22 C23 118.6(10) . .
O16 C22 C23 119.9(10) . .
O17 C22 Ce2 58.6(6) . .
O16 C22 Ce2 62.8(6) . .
C23 C22 Ce2 169.8(8) . .
C24 C23 C28 119.0(10) . .
C24 C23 C22 121.3(10) . .
C28 C23 C22 119.7(10) . .
C23 C24 C25 120.3(11) . .
C23 C24 H11A 119.9 . .
C25 C24 H11A 119.9 . .
C26 C25 C24 120.4(11) . .
C26 C25 H13A 119.8 . .
C24 C25 H13A 119.8 . .
C25 C26 C27 120.2(11) . .
C25 C26 C29 119.9(10) . .
C27 C26 C29 119.9(10) . .
C26 C27 C28 120.5(11) . .
C26 C27 H37A 119.7 . .
C28 C27 H37A 119.7 . .
C27 C28 C23 119.6(11) . .
C27 C28 H12A 120.2 . .
C23 C28 H12A 120.2 . .
O18 C29 O19 121.4(10) . .
O18 C29 C26 120.3(10) . .
O19 C29 C26 118.3(10) . .
O18 C29 Ce1 60.9(6) . 1_656
O19 C29 Ce1 60.6(6) . 1_656
C26 C29 Ce1 173.9(9) . 1_656
O21 C30 O20 120.4(10) . .
O21 C30 C31 121.2(10) . .
O20 C30 C31 118.4(10) . .
O21 C30 Ce2 60.9(6) . .
O20 C30 Ce2 59.9(6) . .
C31 C30 Ce2 171.1(8) . .
C36 C31 C32 119.2(10) . .
C36 C31 C30 118.7(10) . .
C32 C31 C30 122.0(10) . .
C33 C32 C31 120.6(11) . .
C33 C32 H18A 119.7 . .
C31 C32 H18A 119.7 . .
C34 C33 C32 121.2(11) . .
C34 C33 H19A 119.4 . .
C32 C33 H19A 119.4 . .
C33 C34 C35 118.0(10) . .
C33 C34 C37 121.6(10) . .
C35 C34 C37 120.4(10) . .
C36 C35 C34 121.3(11) . .
C36 C35 H22A 119.3 . .
C34 C35 H22A 119.3 . .
C35 C36 C31 119.6(11) . .
C35 C36 H35A 120.2 . .
C31 C36 H35A 120.2 . .
O23 C37 O22 121.9(10) . .
O23 C37 C34 118.4(10) . .
O22 C37 C34 119.7(10) . .
O23 C37 Ce1 59.3(6) . 2_666
O22 C37 Ce1 62.6(6) . 2_666
C34 C37 Ce1 176.3(8) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O7 2.416(9) .
Ce1 O11 2.480(8) .
Ce1 O10 2.480(8) 2_566
Ce1 O23 2.537(8) 2_666
Ce1 O1 2.567(9) .
Ce1 O22 2.608(8) 2_666
Ce1 O2 2.614(8) .
Ce1 O19 2.621(8) 1_454
Ce1 O18 2.630(9) 1_454
Ce1 C37 2.936(10) 2_666
Ce1 C29 2.999(11) 1_454
Ce1 P1 3.197(3) .
Ce2 O2 2.414(9) .
Ce2 O13 2.488(8) 2_556
Ce2 O5 2.492(8) 2_656
Ce2 O20 2.540(8) .
Ce2 O21 2.563(8) .
Ce2 O17 2.567(8) .
Ce2 O6 2.547(8) .
Ce2 O7 2.608(8) .
Ce2 O16 2.659(9) .
Ce2 C30 2.926(10) .
Ce2 C22 2.987(10) .
Ce2 P2 3.177(3) .
Ce3 O12 2.367(8) 2_556
Ce3 O8 2.474(8) .
Ce3 O3 2.497(8) 2_556
Ce3 O4 2.519(8) 1_455
Ce3 O9 2.520(8) 2_566
Ce3 O24 2.530(9) .
Ce3 O11 2.619(8) .
Ce3 O13 2.617(9) .
Ce3 P3 3.213(3) .
P1 O3 1.495(8) .
P1 O1 1.526(8) .
P1 O2 1.520(9) .
P1 C1 1.817(10) .
P2 O8 1.505(8) .
P2 O6 1.519(8) .
P2 O7 1.522(9) .
P2 C8 1.829(10) .
P3 O12 1.506(8) .
P3 O13 1.525(8) .
P3 O11 1.540(9) .
P3 C15 1.838(11) .
O3 Ce3 2.497(8) 2_556
O4 C7 1.250(13) .
O4 Ce3 2.519(8) 1_655
O5 C7 1.259(13) .
O5 Ce2 2.492(8) 2_656
O9 C14 1.251(13) .
O9 Ce3 2.520(8) 2_566
O10 C14 1.273(12) .
O10 Ce1 2.480(8) 2_566
O12 Ce3 2.367(8) 2_556
O13 Ce2 2.488(8) 2_556
O14 C21 1.230(19) .
O14 H21A 0.8495 .
O15 C21 1.214(19) .
O16 C22 1.236(14) .
O17 C22 1.251(14) .
O18 C29 1.249(14) .
O18 Ce1 2.630(9) 1_656
O19 C29 1.278(14) .
O19 Ce1 2.621(8) 1_656
O20 C30 1.267(14) .
O21 C30 1.247(14) .
O22 C37 1.274(14) .
O22 Ce1 2.608(8) 2_666
O23 C37 1.249(14) .
O23 Ce1 2.537(8) 2_666
O24 H24C 0.8482 .
O24 H24D 0.8455 .
O1W H1WA 0.8461 .
O1W H1WB 0.8494 .
O2W H2WA 0.8460 .
O2W H2WB 0.8492 .
O3W H3WC 0.8511 .
O3W H3WB 0.8475 .
O4W H4WA 0.8466 .
O4W H4WB 0.8468 .
O5W H5WA 0.8459 .
O5W H5WB 0.8462 .
O6W H6WA 0.8460 .
O6W H6WB 0.8462 .
O7W H7WC 0.8501 .
O7W H7WB 0.8464 .
N1 C2 1.463(13) .
N1 C6 1.488(14) .
N1 C1 1.499(12) .
N1 H3C 0.8991 .
N2 C13 1.486(12) .
N2 C8 1.504(12) .
N2 C9 1.478(13) .
N2 H2C 0.9004 .
N3 C20 1.490(15) .
N3 C15 1.499(14) .
N3 C16 1.500(15) .
N3 H1C 0.8958 .
C1 H28A 0.9700 .
C1 H28B 0.9700 .
C2 C3 1.525(14) .
C2 H30A 0.9700 .
C2 H30B 0.9700 .
C3 C4 1.514(15) .
C3 H32A 0.9700 .
C3 H32B 0.9700 .
C4 C7 1.540(14) .
C4 C5 1.540(14) .
C4 H33A 0.9800 .
C5 C6 1.502(14) .
C5 H31A 0.9700 .
C5 H31B 0.9700 .
C6 H29A 0.9700 .
C6 H29B 0.9700 .
C8 H2A 0.9700 .
C8 H2B 0.9700 .
C9 C10 1.501(14) .
C9 H4A 0.9700 .
C9 H4B 0.9700 .
C10 C11 1.528(14) .
C10 H6A 0.9700 .
C10 H6B 0.9700 .
C11 C12 1.509(14) .
C11 C14 1.517(14) .
C11 H7A 0.9800 .
C12 C13 1.523(14) .
C12 H5A 0.9700 .
C12 H5B 0.9700 .
C13 H3A 0.9700 .
C13 H3B 0.9700 .
C15 H1A 0.9700 .
C15 H1B 0.9700 .
C16 C17 1.502(18) .
C16 H23A 0.9700 .
C16 H23B 0.9700 .
C17 C18 1.535(19) .
C17 H25A 0.9700 .
C17 H25B 0.9700 .
C18 C19 1.53(2) .
C18 C21 1.57(2) .
C18 H27A 0.9800 .
C19 C20 1.522(19) .
C19 H26A 0.9700 .
C19 H26B 0.9700 .
C20 H24A 0.9700 .
C20 H24B 0.9700 .
C22 C23 1.509(14) .
C23 C24 1.374(16) .
C23 C28 1.397(16) .
C24 C25 1.390(16) .
C24 H11A 0.9300 .
C25 C26 1.350(16) .
C25 H13A 0.9300 .
C26 C27 1.373(16) .
C26 C29 1.530(14) .
C27 C28 1.379(15) .
C27 H37A 0.9300 .
C28 H12A 0.9300 .
C29 Ce1 2.999(11) 1_656
C30 C31 1.475(14) .
C31 C36 1.408(16) .
C31 C32 1.392(16) .
C32 C33 1.368(14) .
C32 H18A 0.9300 .
C33 C34 1.417(15) .
C33 H19A 0.9300 .
C34 C35 1.385(16) .
C34 C37 1.477(13) .
C35 C36 1.395(15) .
C35 H22A 0.9300 .
C36 H35A 0.9300 .
C37 Ce1 2.936(10) 2_666
