#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019945.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_7019945
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 N3 O31 P3 Tb3'
_chemical_formula_weight         1613.56
_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                105.192(4)
_cell_angle_beta                 103.772(4)
_cell_angle_gamma                117.338(4)
_cell_formula_units_Z            2
_cell_length_a                   14.976(4)
_cell_length_b                   15.080(4)
_cell_length_c                   15.116(5)
_cell_measurement_reflns_used    1478
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.96
_cell_measurement_theta_min      2.22
_cell_volume                     2658.5(13)
_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 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.1512
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16484
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_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    4.135
_exptl_absorpt_correction_T_max  0.9521
_exptl_absorpt_correction_T_min  0.7306
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.697
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         12038
_refine_ls_number_restraints     672
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0698
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                7245
_reflns_number_total             12038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30363a.txt
_cod_data_source_block           szg170
_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               7019945
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
Tb1 Tb 0.18351(5) 0.88878(5) 0.32022(4) 0.01492(15) Uani 1 1 d .
Tb2 Tb 0.55734(5) 0.86790(5) 0.69755(4) 0.01482(15) Uani 1 1 d .
Tb3 Tb 0.58388(5) 0.93913(5) 0.35849(4) 0.01523(15) Uani 1 1 d .
P1 P 0.6159(2) 1.1394(3) 0.5220(2) 0.0137(6) Uani 1 1 d .
P2 P 0.3064(2) 0.8310(3) 0.2016(2) 0.0164(7) Uani 1 1 d .
P3 P 0.6259(3) 0.8137(3) 0.5232(2) 0.0158(7) Uani 1 1 d .
O1 O 0.5556(6) 1.0936(6) 0.4070(5) 0.0165(18) Uani 1 1 d .
O2 O 0.5436(6) 1.1240(7) 0.5785(6) 0.0172(18) Uani 1 1 d U
O3 O 0.6818(6) 1.0872(6) 0.5367(5) 0.0140(17) Uani 1 1 d .
O4 O 0.9344(11) 1.6155(12) 1.0304(8) 0.083(5) Uani 1 1 d .
O5 O 0.7744(14) 1.5982(15) 1.0021(10) 0.138(8) Uani 1 1 d .
H5C H 0.7993 1.6222 1.0659 0.207 Uiso 1 1 d R
O6 O 0.2204(6) 0.7573(6) 0.2320(6) 0.0163(18) Uani 1 1 d .
O7 O 0.3269(6) 0.9442(7) 0.2509(6) 0.0185(19) Uani 1 1 d .
O8 O 0.4075(6) 0.8297(6) 0.2176(6) 0.0179(18) Uani 1 1 d .
O9 O 0.5037(7) 0.9464(7) -0.1845(6) 0.022(2) Uani 1 1 d .
O10 O 0.3707(7) 0.9732(7) -0.2487(6) 0.026(2) Uani 1 1 d U
O11 O 0.6123(6) 0.8223(7) 0.4239(6) 0.0193(19) Uani 1 1 d .
O12 O 0.6892(6) 0.9239(6) 0.6143(6) 0.0199(19) Uani 1 1 d .
O13 O 0.5211(6) 0.7399(7) 0.5343(6) 0.0202(19) Uani 1 1 d .
O14 O 1.2185(6) 0.9621(7) 0.5974(6) 0.028(2) Uani 1 1 d .
O15 O 1.1390(7) 0.9583(7) 0.4515(6) 0.023(2) Uani 1 1 d .
O16 O 0.0907(7) 0.7330(7) 0.3639(7) 0.031(2) Uani 1 1 d .
O17 O -0.0175(7) 0.7144(7) 0.2250(7) 0.032(2) Uani 1 1 d .
O18 O -0.3560(7) 0.2757(7) 0.3555(6) 0.027(2) Uani 1 1 d .
O19 O -0.4722(8) 0.2980(8) 0.2600(8) 0.040(3) Uani 1 1 d .
O20 O 0.0588(7) 0.9461(8) 0.2602(6) 0.033(2) Uani 1 1 d .
O21 O 0.1030(7) 0.8686(8) 0.1511(6) 0.031(2) Uani 1 1 d .
O22 O -0.3045(7) 0.8201(8) -0.2451(6) 0.030(2) Uani 1 1 d .
O23 O -0.3200(7) 0.9275(8) -0.1308(7) 0.032(2) Uani 1 1 d .
O24 O 0.5946(8) 0.8141(8) 0.2304(7) 0.044(3) Uani 1 1 d .
H24C H 0.6558 0.8489 0.2264 0.052 Uiso 1 1 d R
H24A H 0.5894 0.7622 0.2459 0.065 Uiso 1 1 d R
O1W O 0.8325(8) 0.2555(8) 0.4005(7) 0.051(3) Uani 1 1 d .
H1WA H 0.8296 0.2358 0.4481 0.076 Uiso 1 1 d R
H1WB H 0.8015 0.1988 0.3451 0.076 Uiso 1 1 d R
O2W O 0.3937(14) 0.5203(11) 0.4940(12) 0.126(7) Uani 1 1 d .
H2WB H 0.4637 0.5556 0.5154 0.151 Uiso 1 1 d R
H2WA H 0.3752 0.5086 0.5408 0.189 Uiso 1 1 d R
O3W O 0.6815(19) 0.6191(19) 0.7003(17) 0.204(10) Uani 1 1 d U
H3WA H 0.6739 0.6201 0.7545 0.306 Uiso 1 1 d R
H3WB H 0.6583 0.5538 0.6614 0.306 Uiso 1 1 d R
O4W O 0.5873(19) 0.6199(17) 0.2059(19) 0.214(12) Uani 1 1 d .
H4WA H 0.6009 0.5969 0.2498 0.321 Uiso 1 1 d R
H4WB H 0.5516 0.5666 0.1474 0.321 Uiso 1 1 d R
O5W O 0.764(4) 0.754(4) 0.186(4) 0.51(3) Uani 1 1 d U
H5WA H 0.8081 0.7630 0.2406 0.760 Uiso 1 1 d R
H5WB H 0.7317 0.6876 0.1421 0.760 Uiso 1 1 d R
O6W O 0.0273(19) 0.679(2) 0.690(2) 0.261(15) Uani 1 1 d .
H6WA H -0.0056 0.7062 0.7132 0.391 Uiso 1 1 d R
H6WB H -0.0157 0.6092 0.6604 0.391 Uiso 1 1 d R
O7W O 0.505(2) 0.477(3) 0.290(2) 0.300(16) Uani 1 1 d U
H7WA H 0.4953 0.4453 0.3291 0.450 Uiso 1 1 d R
H7WB H 0.4728 0.4284 0.2295 0.450 Uiso 1 1 d R
N1 N 0.7467(8) 1.3575(8) 0.6754(7) 0.021(2) Uani 1 1 d .
H1C H 0.7527 1.3181 0.7092 0.025 Uiso 1 1 d R
N2 N 0.2893(8) 0.8396(8) 0.0161(7) 0.018(2) Uani 1 1 d U
H2A H 0.3437 0.9084 0.0637 0.022 Uiso 1 1 d R
N3 N 0.8187(8) 0.8225(8) 0.5423(7) 0.021(2) Uani 1 1 d .
H3C H 0.8360 0.8918 0.5572 0.025 Uiso 1 1 d R
C1 C 0.7107(10) 1.2904(10) 0.5673(9) 0.023(3) Uani 1 1 d U
H1A H 0.6754 1.3151 0.5279 0.027 Uiso 1 1 d R
H1B H 0.7757 1.3049 0.5564 0.027 Uiso 1 1 d R
C2 C 0.8561(11) 1.4654(11) 0.7209(10) 0.036(3) Uani 1 1 d U
H2B H 0.8491 1.5122 0.6912 0.043 Uiso 1 1 d R
H2C H 0.9093 1.4527 0.7062 0.043 Uiso 1 1 d R
C3 C 0.8957(12) 1.5232(12) 0.8333(11) 0.045(3) Uani 1 1 d U
H3A H 0.9661 1.5923 0.8618 0.053 Uiso 1 1 d R
H3B H 0.9045 1.4772 0.8632 0.053 Uiso 1 1 d R
C4 C 0.8109(12) 1.5423(12) 0.8588(11) 0.044(3) Uani 1 1 d U
H4A H 0.8087 1.5954 0.8361 0.052 Uiso 1 1 d R
C5 C 0.6940(12) 1.4345(12) 0.8040(10) 0.043(3) Uani 1 1 d U
H5A H 0.6408 1.4497 0.8143 0.051 Uiso 1 1 d R
H5B H 0.6936 1.3843 0.8323 0.051 Uiso 1 1 d R
C6 C 0.6631(11) 1.3807(12) 0.6925(10) 0.034(3) Uani 1 1 d U
H6A H 0.5904 1.3137 0.6580 0.041 Uiso 1 1 d R
H6B H 0.6634 1.4312 0.6648 0.041 Uiso 1 1 d R
C7 C 0.8412(17) 1.5880(14) 0.9757(14) 0.058(4) Uani 1 1 d U
C8 C 0.2257(10) 0.7782(11) 0.0662(9) 0.023(2) Uani 1 1 d U
H8A H 0.1630 0.7835 0.0575 0.027 Uiso 1 1 d R
H8B H 0.1987 0.7015 0.0327 0.027 Uiso 1 1 d R
C9 C 0.3401(10) 0.7839(10) -0.0277(9) 0.022(2) Uani 1 1 d U
H9A H 0.2826 0.7098 -0.0773 0.027 Uiso 1 1 d R
H9B H 0.3866 0.7799 0.0249 0.027 Uiso 1 1 d R
C10 C 0.4076(10) 0.8464(11) -0.0761(9) 0.024(2) Uani 1 1 d U
H10A H 0.4346 0.8062 -0.1077 0.029 Uiso 1 1 d R
H10B H 0.4705 0.9170 -0.0247 0.029 Uiso 1 1 d R
C11 C 0.3426(10) 0.8658(11) -0.1535(9) 0.021(2) Uani 1 1 d U
H11A H 0.2863 0.7942 -0.2079 0.026 Uiso 1 1 d R
C12 C 0.2811(10) 0.9114(10) -0.1127(9) 0.021(2) Uani 1 1 d U
H12A H 0.2314 0.9112 -0.1664 0.026 Uiso 1 1 d R
H12B H 0.3348 0.9867 -0.0638 0.026 Uiso 1 1 d R
C13 C 0.2190(10) 0.8491(11) -0.0623(9) 0.023(2) Uani 1 1 d U
H13A H 0.1873 0.8848 -0.0329 0.027 Uiso 1 1 d R
H13B H 0.1597 0.7760 -0.1125 0.027 Uiso 1 1 d R
C14 C 0.4123(10) 0.9348(10) -0.1993(9) 0.020(2) Uani 1 1 d U
C15 C 0.7085(9) 0.7555(10) 0.5416(9) 0.018(2) Uani 1 1 d U
H15A H 0.6694 0.6827 0.4881 0.022 Uiso 1 1 d R
H15B H 0.7181 0.7491 0.6042 0.022 Uiso 1 1 d R
C16 C 0.9059(9) 0.8274(10) 0.6188(9) 0.019(2) Uani 1 1 d U
H16A H 0.8885 0.7536 0.6007 0.023 Uiso 1 1 d R
H16B H 0.9055 0.8535 0.6838 0.023 Uiso 1 1 d R
C17 C 1.0203(10) 0.9000(10) 0.6239(9) 0.021(2) Uani 1 1 d U
H17A H 1.0743 0.9004 0.6735 0.025 Uiso 1 1 d R
H17B H 1.0391 0.9744 0.6434 0.025 Uiso 1 1 d R
C18 C 1.0223(10) 0.8593(10) 0.5210(8) 0.018(2) Uani 1 1 d U
H18A H 1.0081 0.7869 0.5054 0.022 Uiso 1 1 d R
C19 C 0.9293(10) 0.8474(10) 0.4394(9) 0.022(2) Uani 1 1 d U
H19A H 0.9265 0.8139 0.3744 0.026 Uiso 1 1 d R
H19B H 0.9450 0.9196 0.4503 0.026 Uiso 1 1 d R
C20 C 0.8158(10) 0.7771(10) 0.4419(9) 0.024(2) Uani 1 1 d U
H20A H 0.7590 0.7734 0.3921 0.028 Uiso 1 1 d R
H20B H 0.7974 0.7032 0.4263 0.028 Uiso 1 1 d R
C21 C 1.1365(10) 0.9334(10) 0.5233(9) 0.019(2) Uani 1 1 d U
C22 C 0.0451(11) 0.9038(11) 0.1700(10) 0.025(2) Uani 1 1 d U
C23 C -0.0374(11) 0.8974(11) 0.0871(10) 0.028(2) Uani 1 1 d U
C24 C -0.0470(10) 0.8574(11) -0.0106(9) 0.026(2) Uani 1 1 d U
H24B H 0.0005 0.8344 -0.0235 0.032 Uiso 1 1 d R
C25 C -0.1257(10) 0.8495(11) -0.0916(10) 0.027(2) Uani 1 1 d U
H25A H -0.1295 0.8260 -0.1586 0.032 Uiso 1 1 d R
C26 C -0.1965(11) 0.8767(11) -0.0712(10) 0.026(2) Uani 1 1 d U
C27 C -0.1907(11) 0.9124(11) 0.0243(9) 0.028(2) Uani 1 1 d U
H27A H -0.2401 0.9326 0.0368 0.034 Uiso 1 1 d R
C28 C -0.1125(10) 0.9202(11) 0.1039(10) 0.030(2) Uani 1 1 d U
H28A H -0.1116 0.9403 0.1700 0.036 Uiso 1 1 d R
C29 C -0.2782(10) 0.8736(11) -0.1542(10) 0.023(2) Uani 1 1 d U
C30 C -0.0036(10) 0.6831(10) 0.2934(9) 0.022(2) Uani 1 1 d U
C31 C -0.1017(10) 0.5873(11) 0.2946(9) 0.026(2) Uani 1 1 d U
C32 C -0.0842(10) 0.5572(11) 0.3702(10) 0.027(2) Uani 1 1 d U
H32A H -0.0103 0.5942 0.4202 0.033 Uiso 1 1 d R
C33 C -0.1726(10) 0.4730(11) 0.3757(10) 0.027(2) Uani 1 1 d U
H33A H -0.1609 0.4498 0.4284 0.033 Uiso 1 1 d R
C34 C -0.2781(10) 0.4228(11) 0.3042(10) 0.028(2) Uani 1 1 d U
C35 C -0.2946(11) 0.4527(11) 0.2269(10) 0.032(3) Uani 1 1 d U
H35A H -0.3683 0.4185 0.1777 0.039 Uiso 1 1 d R
C36 C -0.2051(10) 0.5342(11) 0.2219(9) 0.028(2) Uani 1 1 d U
H36A H -0.2155 0.5533 0.1663 0.033 Uiso 1 1 d R
C37 C -0.3742(11) 0.3274(11) 0.3065(10) 0.026(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'
Tb Tb -0.1723 4.1537 '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
O12 Tb1 O15 78.2(3) 2_676 1_455
O12 Tb1 O3 80.3(3) 2_676 2_676
O15 Tb1 O3 79.1(3) 1_455 2_676
O12 Tb1 O21 94.5(3) 2_676 .
O15 Tb1 O21 122.3(3) 1_455 .
O3 Tb1 O21 156.8(3) 2_676 .
O12 Tb1 O6 120.7(3) 2_676 .
O15 Tb1 O6 150.0(3) 1_455 .
O3 Tb1 O6 81.5(2) 2_676 .
O21 Tb1 O6 81.8(3) . .
O12 Tb1 O16 144.3(3) 2_676 .
O15 Tb1 O16 75.0(3) 1_455 .
O3 Tb1 O16 71.8(3) 2_676 .
O21 Tb1 O16 119.7(3) . .
O6 Tb1 O16 77.3(3) . .
O12 Tb1 O20 80.4(3) 2_676 .
O15 Tb1 O20 69.7(3) 1_455 .
O3 Tb1 O20 146.0(3) 2_676 .
O21 Tb1 O20 52.7(3) . .
O6 Tb1 O20 132.5(3) . .
O16 Tb1 O20 111.1(3) . .
O12 Tb1 O7 65.1(3) 2_676 .
O15 Tb1 O7 142.6(3) 1_455 .
O3 Tb1 O7 87.5(3) 2_676 .
O21 Tb1 O7 70.0(3) . .
O6 Tb1 O7 58.1(3) . .
O16 Tb1 O7 133.3(3) . .
O20 Tb1 O7 109.1(3) . .
O12 Tb1 O17 152.2(3) 2_676 .
O15 Tb1 O17 90.0(3) 1_455 .
O3 Tb1 O17 122.5(3) 2_676 .
O21 Tb1 O17 70.4(3) . .
O6 Tb1 O17 81.3(3) . .
O16 Tb1 O17 50.9(3) . .
O20 Tb1 O17 71.8(3) . .
O7 Tb1 O17 126.0(3) . .
O12 Tb1 C22 89.3(3) 2_676 .
O15 Tb1 C22 96.0(3) 1_455 .
O3 Tb1 C22 169.2(3) 2_676 .
O21 Tb1 C22 26.3(3) . .
O6 Tb1 C22 106.6(3) . .
O16 Tb1 C22 116.4(3) . .
O20 Tb1 C22 26.6(3) . .
O7 Tb1 C22 90.8(3) . .
O17 Tb1 C22 66.6(3) . .
O12 Tb1 C30 158.2(3) 2_676 .
O15 Tb1 C30 80.0(3) 1_455 .
O3 Tb1 C30 97.3(3) 2_676 .
O21 Tb1 C30 95.6(3) . .
O6 Tb1 C30 79.9(3) . .
O16 Tb1 C30 25.5(3) . .
O20 Tb1 C30 90.5(4) . .
O7 Tb1 C30 136.7(3) . .
O17 Tb1 C30 25.6(3) . .
C22 Tb1 C30 91.2(4) . .
O12 Tb1 P2 93.4(2) 2_676 .
O15 Tb1 P2 163.3(2) 1_455 .
O3 Tb1 P2 85.37(19) 2_676 .
O21 Tb1 P2 72.3(2) . .
O6 Tb1 P2 29.13(19) . .
O16 Tb1 P2 105.9(2) . .
O20 Tb1 P2 123.6(2) . .
O7 Tb1 P2 29.11(19) . .
O17 Tb1 P2 103.4(2) . .
C22 Tb1 P2 98.3(3) . .
C30 Tb1 P2 108.1(3) . .
O7 Tb2 O9 76.3(3) 2_676 1_556
O7 Tb2 O1 77.1(3) 2_676 2_676
O9 Tb2 O1 80.0(3) 1_556 2_676
O7 Tb2 O23 78.4(3) 2_676 1_656
O9 Tb2 O23 69.4(3) 1_556 1_656
O1 Tb2 O23 144.5(3) 2_676 1_656
O7 Tb2 O13 119.0(3) 2_676 .
O9 Tb2 O13 153.8(3) 1_556 .
O1 Tb2 O13 83.0(3) 2_676 .
O23 Tb2 O13 131.8(3) 1_656 .
O7 Tb2 O18 139.3(3) 2_676 2_566
O9 Tb2 O18 74.0(3) 1_556 2_566
O1 Tb2 O18 70.8(3) 2_676 2_566
O23 Tb2 O18 115.3(3) 1_656 2_566
O13 Tb2 O18 81.6(3) . 2_566
O7 Tb2 O22 101.2(3) 2_676 1_656
O9 Tb2 O22 119.9(3) 1_556 1_656
O1 Tb2 O22 159.4(3) 2_676 1_656
O23 Tb2 O22 52.0(3) 1_656 1_656
O13 Tb2 O22 79.9(3) . 1_656
O18 Tb2 O22 117.6(3) 2_566 1_656
O7 Tb2 O12 64.6(3) 2_676 .
O9 Tb2 O12 140.9(3) 1_556 .
O1 Tb2 O12 89.6(3) 2_676 .
O23 Tb2 O12 102.7(3) 1_656 .
O13 Tb2 O12 58.2(2) . .
O18 Tb2 O12 137.5(3) 2_566 .
O22 Tb2 O12 71.6(3) 1_656 .
O7 Tb2 O19 150.1(3) 2_676 2_566
O9 Tb2 O19 84.3(3) 1_556 2_566
O1 Tb2 O19 121.9(3) 2_676 2_566
O23 Tb2 O19 73.5(3) 1_656 2_566
O13 Tb2 O19 88.0(3) . 2_566
O18 Tb2 O19 51.1(3) 2_566 2_566
O22 Tb2 O19 69.1(3) 1_656 2_566
O12 Tb2 O19 131.7(3) . 2_566
O7 Tb2 C29 90.6(3) 2_676 1_656
O9 Tb2 C29 94.6(3) 1_556 1_656
O1 Tb2 C29 167.4(3) 2_676 1_656
O23 Tb2 C29 26.1(3) 1_656 1_656
O13 Tb2 C29 105.7(3) . 1_656
O18 Tb2 C29 118.8(3) 2_566 1_656
O22 Tb2 C29 25.9(3) 1_656 1_656
O12 Tb2 C29 87.6(3) . 1_656
O19 Tb2 C29 68.3(3) 2_566 1_656
O7 Tb2 C37 153.3(3) 2_676 2_566
O9 Tb2 C37 77.1(3) 1_556 2_566
O1 Tb2 C37 96.5(3) 2_676 2_566
O23 Tb2 C37 93.9(3) 1_656 2_566
O13 Tb2 C37 85.2(3) . 2_566
O18 Tb2 C37 25.7(3) 2_566 2_566
O22 Tb2 C37 93.6(3) 1_656 2_566
O12 Tb2 C37 141.9(3) . 2_566
O19 Tb2 C37 25.4(3) 2_566 2_566
C29 Tb2 C37 93.3(4) 1_656 2_566
O7 Tb2 P3 92.0(2) 2_676 .
O9 Tb2 P3 163.9(2) 1_556 .
O1 Tb2 P3 86.68(18) 2_676 .
O23 Tb2 P3 119.6(2) 1_656 .
O13 Tb2 P3 29.19(19) . .
O18 Tb2 P3 110.1(2) 2_566 .
O22 Tb2 P3 72.8(2) 1_656 .
O12 Tb2 P3 29.01(18) . .
O19 Tb2 P3 110.6(2) 2_566 .
C29 Tb2 P3 96.7(3) 1_656 .
C37 Tb2 P3 113.6(3) 2_566 .
O2 Tb3 O11 74.0(3) 2_676 .
O2 Tb3 O8 74.0(3) 2_676 .
O11 Tb3 O8 109.1(3) . .
O2 Tb3 O10 142.4(3) 2_676 2_675
O11 Tb3 O10 141.4(3) . 2_675
O8 Tb3 O10 80.0(3) . 2_675
O2 Tb3 O24 121.6(3) 2_676 .
O11 Tb3 O24 72.5(3) . .
O8 Tb3 O24 73.7(3) . .
O10 Tb3 O24 74.6(3) 2_675 .
O2 Tb3 O14 143.1(3) 2_676 2_776
O11 Tb3 O14 84.5(3) . 2_776
O8 Tb3 O14 142.4(3) . 2_776
O10 Tb3 O14 69.1(3) 2_675 2_776
O24 Tb3 O14 77.7(3) . 2_776
O2 Tb3 O1 78.0(3) 2_676 .
O11 Tb3 O1 140.3(2) . .
O8 Tb3 O1 89.2(3) . .
O10 Tb3 O1 74.9(3) 2_675 .
O24 Tb3 O1 147.1(3) . .
O14 Tb3 O1 102.4(3) 2_776 .
O2 Tb3 O3 77.4(3) 2_676 .
O11 Tb3 O3 88.6(3) . .
O8 Tb3 O3 140.2(3) . .
O10 Tb3 O3 108.5(3) 2_675 .
O24 Tb3 O3 146.0(3) . .
O14 Tb3 O3 72.4(3) 2_776 .
O1 Tb3 O3 57.9(2) . .
O2 Tb3 P1 70.9(2) 2_676 .
O11 Tb3 P1 112.93(19) . .
O8 Tb3 P1 113.3(2) . .
O10 Tb3 P1 95.9(2) 2_675 .
O24 Tb3 P1 167.5(3) . .
O14 Tb3 P1 91.4(2) 2_776 .
O1 Tb3 P1 29.41(17) . .
O3 Tb3 P1 29.26(17) . .
O2 P1 O3 114.0(5) . .
O2 P1 O1 115.7(4) . .
O3 P1 O1 104.9(4) . .
O2 P1 C1 106.3(5) . .
O3 P1 C1 110.3(5) . .
O1 P1 C1 105.4(5) . .
O2 P1 Tb3 121.7(3) . .
O3 P1 Tb3 53.6(3) . .
O1 P1 Tb3 53.2(3) . .
C1 P1 Tb3 132.0(4) . .
O8 P2 O7 115.3(4) . .
O8 P2 O6 118.3(5) . .
O7 P2 O6 104.4(5) . .
O8 P2 C8 109.7(5) . .
O7 P2 C8 105.8(5) . .
O6 P2 C8 102.0(5) . .
O8 P2 Tb1 141.1(3) . .
O7 P2 Tb1 53.4(3) . .
O6 P2 Tb1 51.2(3) . .
C8 P2 Tb1 109.2(4) . .
O12 P3 O11 114.1(5) . .
O12 P3 O13 105.5(5) . .
O11 P3 O13 117.9(5) . .
O12 P3 C15 105.4(5) . .
O11 P3 C15 107.6(5) . .
O13 P3 C15 105.4(5) . .
O12 P3 Tb2 54.2(3) . .
O11 P3 Tb2 138.5(4) . .
O13 P3 Tb2 51.3(3) . .
C15 P3 Tb2 113.9(4) . .
P1 O1 Tb2 132.7(5) . 2_676
P1 O1 Tb3 97.4(4) . .
Tb2 O1 Tb3 129.2(3) 2_676 .
P1 O2 Tb3 167.4(5) . 2_676
P1 O3 Tb1 134.4(4) . 2_676
P1 O3 Tb3 97.2(4) . .
Tb1 O3 Tb3 128.0(3) 2_676 .
C7 O5 H5C 108.2 . .
P2 O6 Tb1 99.7(4) . .
P2 O7 Tb2 146.5(5) . 2_676
P2 O7 Tb1 97.5(4) . .
Tb2 O7 Tb1 115.1(3) 2_676 .
P2 O8 Tb3 131.3(4) . .
C14 O9 Tb2 128.7(8) . 1_554
C14 O10 Tb3 134.8(8) . 2_675
P3 O11 Tb3 134.2(5) . .
P3 O12 Tb1 145.9(5) . 2_676
P3 O12 Tb2 96.8(4) . .
Tb1 O12 Tb2 114.6(3) 2_676 .
P3 O13 Tb2 99.5(4) . .
C21 O14 Tb3 133.9(8) . 2_776
C21 O15 Tb1 127.0(8) . 1_655
C30 O16 Tb1 96.8(8) . .
C30 O17 Tb1 91.3(7) . .
C37 O18 Tb2 95.4(8) . 2_566
C37 O19 Tb2 93.7(8) . 2_566
C22 O20 Tb1 92.0(8) . .
C22 O21 Tb1 94.9(8) . .
C29 O22 Tb2 91.9(8) . 1_454
C29 O23 Tb2 96.3(8) . 1_454
Tb3 O24 H24C 109.7 . .
Tb3 O24 H24A 109.2 . .
H24C O24 H24A 109.8 . .
H1WA O1W H1WB 109.5 . .
H2WB O2W H2WA 109.6 . .
H3WA O3W H3WB 109.5 . .
H4WA O4W H4WB 109.5 . .
H5WA O5W H5WB 109.5 . .
H6WA O6W H6WB 109.5 . .
H7WA O7W H7WB 109.5 . .
C1 N1 C2 113.5(10) . .
C1 N1 C6 111.9(9) . .
C2 N1 C6 108.2(10) . .
C1 N1 H1C 107.7 . .
C2 N1 H1C 108.0 . .
C6 N1 H1C 107.4 . .
C13 N2 C8 111.6(9) . .
C13 N2 C9 110.6(9) . .
C8 N2 C9 110.1(10) . .
C13 N2 H2A 108.0 . .
C8 N2 H2A 107.6 . .
C9 N2 H2A 108.9 . .
C20 N3 C16 109.5(9) . .
C20 N3 C15 110.3(9) . .
C16 N3 C15 111.8(9) . .
C20 N3 H3C 108.2 . .
C16 N3 H3C 108.4 . .
C15 N3 H3C 108.4 . .
N1 C1 P1 115.2(8) . .
N1 C1 H1A 108.3 . .
P1 C1 H1A 108.9 . .
N1 C1 H1B 107.9 . .
P1 C1 H1B 108.5 . .
H1A C1 H1B 107.7 . .
N1 C2 C3 111.3(11) . .
N1 C2 H2B 109.2 . .
C3 C2 H2B 108.8 . .
N1 C2 H2C 109.3 . .
C3 C2 H2C 109.9 . .
H2B C2 H2C 108.3 . .
C2 C3 C4 110.9(13) . .
C2 C3 H3A 110.6 . .
C4 C3 H3A 110.2 . .
C2 C3 H3B 108.8 . .
C4 C3 H3B 108.0 . .
H3A C3 H3B 108.2 . .
C3 C4 C5 111.2(12) . .
C3 C4 C7 112.6(14) . .
C5 C4 C7 108.0(13) . .
C3 C4 H4A 108.0 . .
C5 C4 H4A 108.2 . .
C7 C4 H4A 108.7 . .
C6 C5 C4 111.0(12) . .
C6 C5 H5A 110.1 . .
C4 C5 H5A 110.0 . .
C6 C5 H5B 108.7 . .
C4 C5 H5B 108.5 . .
H5A C5 H5B 108.5 . .
N1 C6 C5 110.5(12) . .
N1 C6 H6A 110.2 . .
C5 C6 H6A 111.4 . .
N1 C6 H6B 108.3 . .
C5 C6 H6B 108.1 . .
H6A C6 H6B 108.2 . .
O5 C7 O4 127.6(19) . .
O5 C7 C4 117.0(19) . .
O4 C7 C4 115.2(17) . .
N2 C8 P2 113.8(8) . .
N2 C8 H8A 108.1 . .
P2 C8 H8A 108.6 . .
N2 C8 H8B 108.7 . .
P2 C8 H8B 109.5 . .
H8A C8 H8B 108.0 . .
N2 C9 C10 111.1(10) . .
N2 C9 H9A 109.4 . .
C10 C9 H9A 109.5 . .
N2 C9 H9B 109.1 . .
C10 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
C9 C10 C11 112.8(10) . .
C9 C10 H10A 109.3 . .
C11 C10 H10A 109.4 . .
C9 C10 H10B 109.1 . .
C11 C10 H10B 108.2 . .
H10A C10 H10B 107.9 . .
C10 C11 C12 111.7(10) . .
C10 C11 C14 113.3(10) . .
C12 C11 C14 112.8(11) . .
C10 C11 H11A 106.1 . .
C12 C11 H11A 105.8 . .
C14 C11 H11A 106.5 . .
C13 C12 C11 113.1(11) . .
C13 C12 H12A 109.9 . .
C11 C12 H12A 109.7 . .
C13 C12 H12B 108.2 . .
C11 C12 H12B 107.9 . .
H12A C12 H12B 107.9 . .
N2 C13 C12 112.5(9) . .
N2 C13 H13A 109.3 . .
C12 C13 H13A 109.9 . .
N2 C13 H13B 108.5 . .
C12 C13 H13B 108.5 . .
H13A C13 H13B 108.1 . .
O9 C14 O10 126.8(11) . .
O9 C14 C11 116.5(11) . .
O10 C14 C11 116.7(11) . .
N3 C15 P3 113.2(8) . .
N3 C15 H15A 108.2 . .
P3 C15 H15A 109.0 . .
N3 C15 H15B 109.2 . .
P3 C15 H15B 109.1 . .
H15A C15 H15B 108.0 . .
N3 C16 C17 112.6(10) . .
N3 C16 H16A 107.9 . .
C17 C16 H16A 108.4 . .
N3 C16 H16B 109.7 . .
C17 C16 H16B 110.1 . .
H16A C16 H16B 108.0 . .
C16 C17 C18 110.7(10) . .
C16 C17 H17A 110.1 . .
C18 C17 H17A 110.0 . .
C16 C17 H17B 109.0 . .
C18 C17 H17B 108.6 . .
H17A C17 H17B 108.3 . .
C19 C18 C17 110.6(10) . .
C19 C18 C21 112.4(10) . .
C17 C18 C21 111.7(10) . .
C19 C18 H18A 107.4 . .
C17 C18 H18A 106.8 . .
C21 C18 H18A 107.6 . .
C18 C19 C20 111.4(10) . .
C18 C19 H19A 109.5 . .
C20 C19 H19A 110.0 . .
C18 C19 H19B 108.8 . .
C20 C19 H19B 108.9 . .
H19A C19 H19B 108.1 . .
N3 C20 C19 111.6(10) . .
N3 C20 H20A 109.7 . .
C19 C20 H20A 110.1 . .
N3 C20 H20B 108.0 . .
C19 C20 H20B 109.1 . .
H20A C20 H20B 108.2 . .
O15 C21 O14 125.8(12) . .
O15 C21 C18 117.7(11) . .
O14 C21 C18 116.5(11) . .
O21 C22 O20 119.6(12) . .
O21 C22 C23 120.1(12) . .
O20 C22 C23 120.3(12) . .
O21 C22 Tb1 58.8(6) . .
O20 C22 Tb1 61.4(7) . .
C23 C22 Tb1 173.1(10) . .
C28 C23 C24 119.0(13) . .
C28 C23 C22 120.7(12) . .
C24 C23 C22 119.9(12) . .
C23 C24 C25 121.2(13) . .
C23 C24 H24B 119.1 . .
C25 C24 H24B 119.7 . .
C26 C25 C24 117.9(12) . .
C26 C25 H25A 120.8 . .
C24 C25 H25A 121.3 . .
C27 C26 C25 121.4(12) . .
C27 C26 C29 119.0(12) . .
C25 C26 C29 119.5(12) . .
C26 C27 C28 120.4(13) . .
C26 C27 H27A 119.8 . .
C28 C27 H27A 119.8 . .
C23 C28 C27 119.8(13) . .
C23 C28 H28A 119.7 . .
C27 C28 H28A 120.5 . .
O22 C29 O23 119.7(12) . .
O22 C29 C26 121.5(12) . .
O23 C29 C26 118.8(11) . .
O22 C29 Tb2 62.1(7) . 1_454
O23 C29 Tb2 57.7(6) . 1_454
C26 C29 Tb2 175.6(9) . 1_454
O17 C30 O16 120.5(11) . .
O17 C30 C31 120.4(11) . .
O16 C30 C31 119.1(11) . .
O17 C30 Tb1 63.1(7) . .
O16 C30 Tb1 57.8(6) . .
C31 C30 Tb1 170.5(9) . .
C32 C31 C36 120.4(12) . .
C32 C31 C30 118.9(12) . .
C36 C31 C30 120.7(12) . .
C31 C32 C33 120.3(12) . .
C31 C32 H32A 119.6 . .
C33 C32 H32A 120.1 . .
C34 C33 C32 118.9(13) . .
C34 C33 H33A 120.0 . .
C32 C33 H33A 121.0 . .
C35 C34 C33 120.2(12) . .
C35 C34 C37 120.2(12) . .
C33 C34 C37 119.4(12) . .
C34 C35 C36 119.4(13) . .
C34 C35 H35A 120.1 . .
C36 C35 H35A 120.5 . .
C31 C36 C35 120.6(13) . .
C31 C36 H36A 119.3 . .
C35 C36 H36A 120.1 . .
O19 C37 O18 119.7(12) . .
O19 C37 C34 120.6(12) . .
O18 C37 C34 119.7(12) . .
O19 C37 Tb2 60.9(7) . 2_566
O18 C37 Tb2 58.9(7) . 2_566
C34 C37 Tb2 176.0(10) . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O12 2.299(8) 2_676
Tb1 O15 2.379(8) 1_455
Tb1 O3 2.392(7) 2_676
Tb1 O21 2.423(8) .
Tb1 O6 2.447(8) .
Tb1 O16 2.477(9) .
Tb1 O20 2.479(9) .
Tb1 O7 2.508(8) .
Tb1 O17 2.595(8) .
Tb1 C22 2.822(13) .
Tb1 C30 2.908(12) .
Tb1 P2 3.096(3) .
Tb2 O7 2.309(8) 2_676
Tb2 O9 2.382(8) 1_556
Tb2 O1 2.410(8) 2_676
Tb2 O23 2.430(9) 1_656
Tb2 O13 2.452(8) .
Tb2 O18 2.524(8) 2_566
Tb2 O22 2.528(9) 1_656
Tb2 O12 2.531(8) .
Tb2 O19 2.569(9) 2_566
Tb2 C29 2.858(13) 1_656
Tb2 C37 2.934(13) 2_566
Tb2 P3 3.098(3) .
Tb3 O2 2.265(7) 2_676
Tb3 O11 2.380(8) .
Tb3 O8 2.390(8) .
Tb3 O10 2.414(8) 2_675
Tb3 O24 2.416(9) .
Tb3 O14 2.432(8) 2_776
Tb3 O1 2.510(8) .
Tb3 O3 2.520(7) .
Tb3 P1 3.107(3) .
P1 O2 1.505(8) .
P1 O3 1.531(8) .
P1 O1 1.539(8) .
P1 C1 1.849(12) .
P2 O8 1.485(8) .
P2 O7 1.519(8) .
P2 O6 1.529(8) .
P2 C8 1.835(12) .
P3 O12 1.513(8) .
P3 O11 1.514(8) .
P3 O13 1.532(8) .
P3 C15 1.828(12) .
O1 Tb2 2.410(8) 2_676
O2 Tb3 2.265(7) 2_676
O3 Tb1 2.392(7) 2_676
O4 C7 1.24(2) .
O5 C7 1.22(2) .
O5 H5C 0.8500 .
O7 Tb2 2.309(8) 2_676
O9 C14 1.252(13) .
O9 Tb2 2.382(8) 1_554
O10 C14 1.272(15) .
O10 Tb3 2.414(8) 2_675
O12 Tb1 2.299(8) 2_676
O14 C21 1.246(14) .
O14 Tb3 2.432(8) 2_776
O15 C21 1.241(14) .
O15 Tb1 2.379(8) 1_655
O16 C30 1.258(13) .
O17 C30 1.256(15) .
O18 C37 1.277(15) .
O18 Tb2 2.524(8) 2_566
O19 C37 1.262(14) .
O19 Tb2 2.569(9) 2_566
O20 C22 1.265(15) .
O21 C22 1.255(15) .
O22 C29 1.251(14) .
O22 Tb2 2.528(9) 1_454
O23 C29 1.263(15) .
O23 Tb2 2.430(8) 1_454
O24 H24C 0.8500 .
O24 H24A 0.8500 .
O1W H1WA 0.8499 .
O1W H1WB 0.8500 .
O2W H2WB 0.8500 .
O2W H2WA 0.8502 .
O3W H3WA 0.8501 .
O3W H3WB 0.8499 .
O4W H4WA 0.8501 .
O4W H4WB 0.8500 .
O5W H5WA 0.8500 .
O5W H5WB 0.8500 .
O6W H6WA 0.8499 .
O6W H6WB 0.8500 .
O7W H7WA 0.8499 .
O7W H7WB 0.8501 .
N1 C1 1.483(14) .
N1 C2 1.494(15) .
N1 C6 1.504(16) .
N1 H1C 0.9001 .
N2 C13 1.472(15) .
N2 C8 1.496(14) .
N2 C9 1.504(15) .
N2 H2A 0.9000 .
N3 C20 1.473(14) .
N3 C16 1.481(15) .
N3 C15 1.483(14) .
N3 H3C 0.9001 .
C1 H1A 0.9599 .
C1 H1B 0.9601 .
C2 C3 1.507(18) .
C2 H2B 0.9600 .
C2 H2C 0.9601 .
C3 C4 1.53(2) .
C3 H3A 0.9601 .
C3 H3B 0.9600 .
C4 C5 1.545(18) .
C4 C7 1.58(2) .
C4 H4A 0.9600 .
C5 C6 1.511(18) .
C5 H5A 0.9599 .
C5 H5B 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C8 H8A 0.9601 .
C8 H8B 0.9600 .
C9 C10 1.511(16) .
C9 H9A 0.9600 .
C9 H9B 0.9599 .
C10 C11 1.519(17) .
C10 H10A 0.9601 .
C10 H10B 0.9600 .
C11 C12 1.526(16) .
C11 C14 1.541(16) .
C11 H11A 0.9600 .
C12 C13 1.496(15) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C13 H13A 0.9599 .
C13 H13B 0.9600 .
C15 H15A 0.9601 .
C15 H15B 0.9600 .
C16 C17 1.520(15) .
C16 H16A 0.9600 .
C16 H16B 0.9601 .
C17 C18 1.528(15) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C18 C19 1.526(16) .
C18 C21 1.539(16) .
C18 H18A 0.9600 .
C19 C20 1.553(16) .
C19 H19A 0.9599 .
C19 H19B 0.9600 .
C20 H20A 0.9598 .
C20 H20B 0.9599 .
C22 C23 1.482(17) .
C23 C28 1.376(18) .
C23 C24 1.386(17) .
C24 C25 1.418(17) .
C24 H24B 0.9599 .
C25 C26 1.369(17) .
C25 H25A 0.9599 .
C26 C27 1.368(17) .
C26 C29 1.503(17) .
C27 C28 1.401(17) .
C27 H27A 0.9601 .
C28 H28A 0.9600 .
C29 Tb2 2.858(13) 1_454
C30 C31 1.524(17) .
C31 C32 1.349(17) .
C31 C36 1.355(16) .
C32 C33 1.391(17) .
C32 H32A 0.9600 .
C33 C34 1.378(16) .
C33 H33A 0.9601 .
C34 C35 1.368(18) .
C34 C37 1.513(17) .
C35 C36 1.377(17) .
C35 H35A 0.9600 .
C36 H36A 0.9599 .
C37 Tb2 2.934(13) 2_566
