#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019944.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_7019944
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 Sm3'
_chemical_formula_weight         1587.85
_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                105.689(4)
_cell_angle_beta                 103.559(4)
_cell_angle_gamma                117.111(3)
_cell_formula_units_Z            2
_cell_length_a                   15.040(3)
_cell_length_b                   15.090(3)
_cell_length_c                   15.179(5)
_cell_measurement_reflns_used    695
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.01
_cell_measurement_theta_min      2.23
_cell_volume                     2682.7(12)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.1502
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11278
_diffrn_reflns_theta_full        22.90
_diffrn_reflns_theta_max         22.90
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.426
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_correction_T_min  0.7411
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.566
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         7286
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0765P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                4432
_reflns_number_total             7286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30363a.txt
_cod_data_source_block           szg169
_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_cell_volume        2682.8(11)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7019944
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
Sm1 Sm 0.18247(7) 0.88732(8) 0.31907(7) 0.0181(3) Uani 1 1 d .
Sm2 Sm 0.55724(7) 0.86681(8) 0.69783(7) 0.0185(3) Uani 1 1 d .
Sm3 Sm 0.58430(7) 0.93771(8) 0.35706(7) 0.0184(3) Uani 1 1 d .
P1 P 0.6169(4) 1.1417(4) 0.5226(3) 0.0175(11) Uani 1 1 d .
P2 P 0.3054(4) 0.8281(4) 0.1991(3) 0.0206(12) Uani 1 1 d .
P3 P 0.6250(4) 0.8105(4) 0.5212(4) 0.0202(12) Uani 1 1 d .
O1 O 0.5540(8) 1.0943(9) 0.4087(8) 0.014(3) Uani 1 1 d .
O2 O 0.5462(9) 1.1266(9) 0.5792(8) 0.017(3) Uani 1 1 d U
O3 O 0.6816(8) 1.0893(9) 0.5368(8) 0.016(3) Uani 1 1 d U
O4 O 0.9272(16) 1.6124(18) 1.0286(13) 0.092(7) Uani 1 1 d .
O5 O 0.7735(18) 1.6012(19) 1.0035(17) 0.112(7) Uani 1 1 d U
H5C H 0.7984 1.6252 1.0673 0.169 Uiso 1 1 d R
O6 O 0.2208(9) 0.7524(10) 0.2289(8) 0.019(3) Uani 1 1 d .
O7 O 0.3299(9) 0.9445(10) 0.2505(8) 0.022(3) Uani 1 1 d .
O8 O 0.4062(9) 0.8271(10) 0.2144(8) 0.022(3) Uani 1 1 d .
O9 O 0.5038(9) 0.9480(10) -0.1826(9) 0.024(3) Uani 1 1 d .
O10 O 0.3708(10) 0.9748(11) -0.2465(9) 0.029(3) Uani 1 1 d .
O11 O 0.6127(9) 0.8207(11) 0.4230(9) 0.028(3) Uani 1 1 d .
O12 O 0.6878(9) 0.9228(10) 0.6119(8) 0.021(3) Uani 1 1 d .
O13 O 0.5226(9) 0.7378(11) 0.5324(9) 0.024(3) Uani 1 1 d .
O14 O 1.2175(9) 0.9643(11) 0.5979(9) 0.027(3) Uani 1 1 d .
O15 O 1.1403(9) 0.9612(12) 0.4529(9) 0.031(4) Uani 1 1 d .
O16 O 0.0878(9) 0.7289(12) 0.3624(9) 0.033(4) Uani 1 1 d .
O17 O -0.0190(10) 0.7108(11) 0.2255(10) 0.034(4) Uani 1 1 d .
O18 O -0.3545(10) 0.2806(11) 0.3571(10) 0.032(4) Uani 1 1 d .
O19 O -0.4699(11) 0.3014(11) 0.2617(10) 0.038(4) Uani 1 1 d .
O20 O 0.0564(10) 0.9480(12) 0.2574(9) 0.036(4) Uani 1 1 d .
O21 O 0.1011(10) 0.8669(11) 0.1485(9) 0.033(3) Uani 1 1 d .
O22 O -0.3017(10) 0.8203(11) -0.2437(9) 0.032(3) Uani 1 1 d .
O23 O -0.3191(10) 0.9277(12) -0.1269(9) 0.036(4) Uani 1 1 d .
O24 O 0.5972(12) 0.8116(14) 0.2273(10) 0.056(5) Uani 1 1 d .
H24C H 0.6585 0.8465 0.2232 0.068 Uiso 1 1 d R
H24A H 0.5921 0.7597 0.2428 0.085 Uiso 1 1 d R
O1W O 0.8334(12) 0.2574(13) 0.4029(11) 0.062(5) Uani 1 1 d .
H1WA H 0.8305 0.2377 0.4505 0.093 Uiso 1 1 d R
H1WB H 0.8024 0.2006 0.3476 0.093 Uiso 1 1 d R
O2W O 0.3959(19) 0.5191(17) 0.4920(16) 0.133(10) Uani 1 1 d .
H2WB H 0.4659 0.5544 0.5134 0.159 Uiso 1 1 d R
H2WA H 0.3774 0.5074 0.5388 0.199 Uiso 1 1 d R
O3W O 0.664(3) 0.612(3) 0.701(3) 0.250(14) Uani 1 1 d U
H3WA H 0.6412 0.5470 0.6615 0.300 Uiso 1 1 d R
H3WB H 0.7318 0.6554 0.7144 0.300 Uiso 1 1 d R
O4W O 0.583(3) 0.615(3) 0.211(3) 0.274(15) Uani 1 1 d U
H4WA H 0.5966 0.5921 0.2546 0.410 Uiso 1 1 d R
H4WB H 0.5473 0.5617 0.1521 0.410 Uiso 1 1 d R
O5W O 0.781(8) 0.753(8) 0.198(7) 0.70(2) Uani 1 1 d U
H5WA H 0.8170 0.7975 0.1767 0.841 Uiso 1 1 d R
H5WB H 0.7480 0.6869 0.1539 1.051 Uiso 1 1 d R
O6W O 0.030(4) 0.681(4) 0.684(3) 0.305(16) Uani 1 1 d U
H6WA H -0.0025 0.7083 0.7074 0.457 Uiso 1 1 d R
H6WB H -0.0126 0.6113 0.6547 0.457 Uiso 1 1 d R
O7W O 0.500(4) 0.475(4) 0.299(3) 0.303(16) Uani 1 1 d U
H7WA H 0.4907 0.4436 0.3376 0.454 Uiso 1 1 d R
H7WB H 0.4682 0.4267 0.2380 0.454 Uiso 1 1 d R
N1 N 0.7439(12) 1.3597(12) 0.6759(11) 0.028(4) Uani 1 1 d .
H1C H 0.7498 1.3203 0.7097 0.034 Uiso 1 1 d R
N2 N 0.2885(11) 0.8377(12) 0.0157(10) 0.018(4) Uani 1 1 d .
H2A H 0.3429 0.9064 0.0632 0.021 Uiso 1 1 d R
N3 N 0.8193(11) 0.8210(13) 0.5419(11) 0.027(4) Uani 1 1 d .
H3C H 0.8366 0.8903 0.5568 0.032 Uiso 1 1 d R
C1 C 0.7102(14) 1.2901(15) 0.5681(13) 0.023(4) Uani 1 1 d U
H1A H 0.6749 1.3148 0.5286 0.028 Uiso 1 1 d R
H1B H 0.7752 1.3046 0.5571 0.028 Uiso 1 1 d R
C2 C 0.8553(15) 1.4626(16) 0.7186(14) 0.032(5) Uani 1 1 d U
H2B H 0.8482 1.5094 0.6889 0.039 Uiso 1 1 d R
H2C H 0.9084 1.4499 0.7039 0.039 Uiso 1 1 d R
C3 C 0.8936(19) 1.5228(19) 0.8328(15) 0.061(8) Uani 1 1 d .
H3A H 0.9640 1.5919 0.8613 0.073 Uiso 1 1 d R
H3B H 0.9024 1.4769 0.8627 0.073 Uiso 1 1 d R
C4 C 0.8095(16) 1.5419(18) 0.8611(15) 0.039(6) Uani 1 1 d U
H4A H 0.8073 1.5949 0.8383 0.047 Uiso 1 1 d R
C5 C 0.6935(16) 1.4381(17) 0.8039(13) 0.040(6) Uani 1 1 d .
H5A H 0.6403 1.4534 0.8142 0.048 Uiso 1 1 d R
H5B H 0.6931 1.3879 0.8322 0.048 Uiso 1 1 d R
C6 C 0.6603(15) 1.3809(18) 0.6930(14) 0.036(6) Uani 1 1 d .
H6A H 0.5875 1.3139 0.6586 0.043 Uiso 1 1 d R
H6B H 0.6605 1.4315 0.6654 0.043 Uiso 1 1 d R
C7 C 0.842(3) 1.589(2) 0.974(2) 0.069(9) Uani 1 1 d .
C8 C 0.2269(14) 0.7750(16) 0.0644(13) 0.025(5) Uani 1 1 d U
H8A H 0.1642 0.7803 0.0557 0.030 Uiso 1 1 d R
H8B H 0.1999 0.6983 0.0309 0.030 Uiso 1 1 d R
C9 C 0.3396(15) 0.7841(16) -0.0287(14) 0.029(5) Uani 1 1 d U
H9A H 0.2821 0.7100 -0.0782 0.035 Uiso 1 1 d R
H9B H 0.3862 0.7801 0.0240 0.035 Uiso 1 1 d R
C10 C 0.4087(14) 0.8456(16) -0.0760(13) 0.022(5) Uani 1 1 d .
H10A H 0.4357 0.8055 -0.1076 0.027 Uiso 1 1 d R
H10B H 0.4716 0.9163 -0.0246 0.027 Uiso 1 1 d R
C11 C 0.3417(14) 0.8647(15) -0.1529(13) 0.018(4) Uani 1 1 d U
H11A H 0.2855 0.7930 -0.2073 0.022 Uiso 1 1 d R
C12 C 0.2841(14) 0.9137(16) -0.1092(13) 0.024(5) Uani 1 1 d U
H12A H 0.2344 0.9136 -0.1629 0.028 Uiso 1 1 d R
H12B H 0.3378 0.9891 -0.0603 0.028 Uiso 1 1 d R
C13 C 0.2189(15) 0.8466(16) -0.0627(14) 0.028(5) Uani 1 1 d U
H13A H 0.1872 0.8822 -0.0333 0.034 Uiso 1 1 d R
H13B H 0.1596 0.7735 -0.1130 0.034 Uiso 1 1 d R
C14 C 0.4110(14) 0.9365(15) -0.1973(13) 0.019(4) Uani 1 1 d U
C15 C 0.7081(12) 0.7538(14) 0.5417(12) 0.014(4) Uani 1 1 d U
H15A H 0.6690 0.6810 0.4882 0.017 Uiso 1 1 d R
H15B H 0.7177 0.7474 0.6043 0.017 Uiso 1 1 d R
C16 C 0.9063(15) 0.8297(19) 0.6193(14) 0.038(6) Uani 1 1 d .
H16A H 0.8889 0.7559 0.6013 0.045 Uiso 1 1 d R
H16B H 0.9060 0.8558 0.6843 0.045 Uiso 1 1 d R
C17 C 1.0184(15) 0.8991(18) 0.6244(13) 0.033(5) Uani 1 1 d .
H17A H 1.0724 0.8995 0.6741 0.040 Uiso 1 1 d R
H17B H 1.0372 0.9735 0.6440 0.040 Uiso 1 1 d R
C18 C 1.0230(14) 0.8623(16) 0.5218(13) 0.022(4) Uani 1 1 d U
H18A H 1.0088 0.7899 0.5062 0.026 Uiso 1 1 d R
C19 C 0.9277(13) 0.8453(16) 0.4404(13) 0.024(5) Uani 1 1 d U
H19A H 0.9249 0.8119 0.3755 0.028 Uiso 1 1 d R
H19B H 0.9434 0.9176 0.4514 0.028 Uiso 1 1 d R
C20 C 0.8183(14) 0.7756(16) 0.4393(13) 0.025(5) Uani 1 1 d U
H20A H 0.7616 0.7719 0.3895 0.030 Uiso 1 1 d R
H20B H 0.8000 0.7018 0.4237 0.030 Uiso 1 1 d R
C21 C 1.1344(16) 0.9333(17) 0.5234(15) 0.030(5) Uani 1 1 d U
C22 C 0.0480(15) 0.9044(16) 0.1682(14) 0.023(4) Uani 1 1 d U
C23 C -0.0403(15) 0.8932(16) 0.0852(14) 0.029(5) Uani 1 1 d U
C24 C -0.0488(16) 0.8552(18) -0.0124(16) 0.044(6) Uani 1 1 d .
H24B H -0.0013 0.8322 -0.0253 0.052 Uiso 1 1 d R
C25 C -0.1271(14) 0.8484(16) -0.0916(13) 0.025(5) Uani 1 1 d .
H25A H -0.1309 0.8249 -0.1586 0.031 Uiso 1 1 d R
C26 C -0.1985(15) 0.8808(16) -0.0724(14) 0.029(5) Uani 1 1 d U
C27 C -0.1891(17) 0.9120(19) 0.0273(15) 0.044(6) Uani 1 1 d .
H27A H -0.2385 0.9322 0.0399 0.053 Uiso 1 1 d R
C28 C -0.1118(15) 0.9213(17) 0.1038(13) 0.029(5) Uani 1 1 d .
H28A H -0.1109 0.9414 0.1699 0.035 Uiso 1 1 d R
C29 C -0.2789(14) 0.8733(15) -0.1526(13) 0.017(4) Uani 1 1 d U
C30 C -0.0018(15) 0.6802(15) 0.2940(14) 0.020(4) Uani 1 1 d .
C31 C -0.1022(15) 0.5860(17) 0.2959(15) 0.032(5) Uani 1 1 d .
C32 C -0.0845(15) 0.5562(17) 0.3719(15) 0.034(6) Uani 1 1 d .
H32A H -0.0106 0.5932 0.4219 0.041 Uiso 1 1 d R
C33 C -0.1735(14) 0.4732(16) 0.3749(14) 0.026(5) Uani 1 1 d U
H33A H -0.1618 0.4500 0.4275 0.031 Uiso 1 1 d R
C34 C -0.2802(15) 0.4195(18) 0.3023(14) 0.030(5) Uani 1 1 d .
C35 C -0.2926(18) 0.4542(19) 0.2291(16) 0.043(6) Uani 1 1 d U
H35A H -0.3662 0.4199 0.1799 0.052 Uiso 1 1 d R
C36 C -0.2074(16) 0.5344(18) 0.2229(15) 0.039(6) Uani 1 1 d .
H36A H -0.2177 0.5535 0.1672 0.047 Uiso 1 1 d R
C37 C -0.3724(16) 0.3307(16) 0.3090(15) 0.027(5) Uani 1 1 d .
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'
Sm Sm -0.1638 3.4418 '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 Sm1 O15 77.0(4) 2_676 1_455
O12 Sm1 O3 79.7(4) 2_676 2_676
O15 Sm1 O3 79.1(4) 1_455 2_676
O12 Sm1 O21 95.3(4) 2_676 .
O15 Sm1 O21 122.1(4) 1_455 .
O3 Sm1 O21 156.8(4) 2_676 .
O12 Sm1 O6 120.5(4) 2_676 .
O15 Sm1 O6 150.4(4) 1_455 .
O3 Sm1 O6 80.9(4) 2_676 .
O21 Sm1 O6 82.3(4) . .
O12 Sm1 O16 143.7(4) 2_676 .
O15 Sm1 O16 75.8(5) 1_455 .
O3 Sm1 O16 71.9(4) 2_676 .
O21 Sm1 O16 119.5(4) . .
O6 Sm1 O16 77.3(4) . .
O12 Sm1 O20 80.7(4) 2_676 .
O15 Sm1 O20 70.1(4) 1_455 .
O3 Sm1 O20 146.5(4) 2_676 .
O21 Sm1 O20 52.1(4) . .
O6 Sm1 O20 132.6(4) . .
O16 Sm1 O20 111.6(4) . .
O12 Sm1 O7 64.9(4) 2_676 .
O15 Sm1 O7 141.2(4) 1_455 .
O3 Sm1 O7 86.8(4) 2_676 .
O21 Sm1 O7 70.8(4) . .
O6 Sm1 O7 58.3(4) . .
O16 Sm1 O7 133.4(4) . .
O20 Sm1 O7 108.9(4) . .
O12 Sm1 O17 153.2(4) 2_676 .
O15 Sm1 O17 90.4(4) 1_455 .
O3 Sm1 O17 121.4(4) 2_676 .
O21 Sm1 O17 71.3(4) . .
O6 Sm1 O17 81.6(4) . .
O16 Sm1 O17 49.8(4) . .
O20 Sm1 O17 72.8(4) . .
O7 Sm1 O17 127.3(4) . .
O12 Sm1 C22 89.6(5) 2_676 .
O15 Sm1 C22 96.8(5) 1_455 .
O3 Sm1 C22 169.2(5) 2_676 .
O21 Sm1 C22 25.3(5) . .
O6 Sm1 C22 106.4(5) . .
O16 Sm1 C22 117.1(5) . .
O20 Sm1 C22 26.9(4) . .
O7 Sm1 C22 90.3(5) . .
O17 Sm1 C22 68.3(5) . .
O12 Sm1 C30 158.0(5) 2_676 .
O15 Sm1 C30 81.0(5) 1_455 .
O3 Sm1 C30 96.1(5) 2_676 .
O21 Sm1 C30 96.4(5) . .
O6 Sm1 C30 79.5(4) . .
O16 Sm1 C30 24.2(4) . .
O20 Sm1 C30 92.1(5) . .
O7 Sm1 C30 136.8(4) . .
O17 Sm1 C30 25.6(4) . .
C22 Sm1 C30 93.2(5) . .
O12 Sm1 P2 93.5(3) 2_676 .
O15 Sm1 P2 162.8(3) 1_455 .
O3 Sm1 P2 85.2(3) 2_676 .
O21 Sm1 P2 72.4(3) . .
O6 Sm1 P2 29.1(3) . .
O16 Sm1 P2 106.0(3) . .
O20 Sm1 P2 123.0(3) . .
O7 Sm1 P2 29.3(3) . .
O17 Sm1 P2 103.8(3) . .
C22 Sm1 P2 97.4(4) . .
C30 Sm1 P2 107.7(4) . .
O7 Sm2 O9 75.3(4) 2_676 1_556
O7 Sm2 O1 76.1(4) 2_676 2_676
O9 Sm2 O1 80.8(4) 1_556 2_676
O7 Sm2 O23 79.1(4) 2_676 1_656
O9 Sm2 O23 69.1(4) 1_556 1_656
O1 Sm2 O23 144.9(4) 2_676 1_656
O7 Sm2 O13 118.8(4) 2_676 .
O9 Sm2 O13 154.4(4) 1_556 .
O1 Sm2 O13 82.3(4) 2_676 .
O23 Sm2 O13 131.9(4) 1_656 .
O7 Sm2 O12 65.1(4) 2_676 .
O9 Sm2 O12 140.4(4) 1_556 .
O1 Sm2 O12 87.7(3) 2_676 .
O23 Sm2 O12 103.8(4) 1_656 .
O13 Sm2 O12 57.3(4) . .
O7 Sm2 O18 139.0(4) 2_676 2_566
O9 Sm2 O18 74.9(4) 1_556 2_566
O1 Sm2 O18 71.9(4) 2_676 2_566
O23 Sm2 O18 115.0(4) 1_656 2_566
O13 Sm2 O18 81.6(4) . 2_566
O12 Sm2 O18 136.5(4) . 2_566
O7 Sm2 O22 101.5(4) 2_676 1_656
O9 Sm2 O22 119.8(4) 1_556 1_656
O1 Sm2 O22 158.3(4) 2_676 1_656
O23 Sm2 O22 51.9(4) 1_656 1_656
O13 Sm2 O22 80.1(4) . 1_656
O12 Sm2 O22 72.1(4) . 1_656
O18 Sm2 O22 117.6(4) 2_566 1_656
O7 Sm2 O19 150.8(4) 2_676 2_566
O9 Sm2 O19 84.7(4) 1_556 2_566
O1 Sm2 O19 121.9(4) 2_676 2_566
O23 Sm2 O19 73.9(5) 1_656 2_566
O13 Sm2 O19 88.1(4) . 2_566
O12 Sm2 O19 132.3(4) . 2_566
O18 Sm2 O19 50.1(4) 2_566 2_566
O22 Sm2 O19 70.1(4) 1_656 2_566
O7 Sm2 C29 91.3(5) 2_676 1_656
O9 Sm2 C29 94.1(4) 1_556 1_656
O1 Sm2 C29 167.3(4) 2_676 1_656
O23 Sm2 C29 25.8(4) 1_656 1_656
O13 Sm2 C29 106.0(4) . 1_656
O12 Sm2 C29 88.8(4) . 1_656
O18 Sm2 C29 118.3(4) 2_566 1_656
O22 Sm2 C29 26.1(4) 1_656 1_656
O19 Sm2 C29 68.8(5) 2_566 1_656
O7 Sm2 C37 152.9(5) 2_676 2_566
O9 Sm2 C37 77.7(5) 1_556 2_566
O1 Sm2 C37 96.7(5) 2_676 2_566
O23 Sm2 C37 94.2(5) 1_656 2_566
O13 Sm2 C37 85.3(5) . 2_566
O12 Sm2 C37 141.5(5) . 2_566
O18 Sm2 C37 24.9(4) 2_566 2_566
O22 Sm2 C37 94.4(5) 1_656 2_566
O19 Sm2 C37 25.3(5) 2_566 2_566
C29 Sm2 C37 93.6(5) 1_656 2_566
O7 Sm2 P3 92.7(3) 2_676 .
O9 Sm2 P3 163.6(3) 1_556 .
O1 Sm2 P3 85.5(3) 2_676 .
O23 Sm2 P3 120.2(3) 1_656 .
O13 Sm2 P3 28.4(3) . .
O12 Sm2 P3 29.0(3) . .
O18 Sm2 P3 109.3(3) 2_566 .
O22 Sm2 P3 73.1(3) 1_656 .
O19 Sm2 P3 110.4(3) 2_566 .
C29 Sm2 P3 97.4(4) 1_656 .
C37 Sm2 P3 113.0(4) 2_566 .
O2 Sm3 O11 73.9(4) 2_676 .
O2 Sm3 O8 73.7(4) 2_676 .
O11 Sm3 O8 109.4(4) . .
O2 Sm3 O10 142.1(4) 2_676 2_675
O11 Sm3 O10 141.8(4) . 2_675
O8 Sm3 O10 79.7(4) . 2_675
O2 Sm3 O14 143.0(4) 2_676 2_776
O11 Sm3 O14 84.0(4) . 2_776
O8 Sm3 O14 142.7(4) . 2_776
O10 Sm3 O14 69.8(4) 2_675 2_776
O2 Sm3 O24 122.1(5) 2_676 .
O11 Sm3 O24 73.0(5) . .
O8 Sm3 O24 74.4(4) . .
O10 Sm3 O24 74.3(5) 2_675 .
O14 Sm3 O24 77.0(5) 2_776 .
O2 Sm3 O3 77.5(4) 2_676 .
O11 Sm3 O3 88.9(4) . .
O8 Sm3 O3 139.5(4) . .
O10 Sm3 O3 108.2(4) 2_675 .
O14 Sm3 O3 72.7(4) 2_776 .
O24 Sm3 O3 146.1(4) . .
O2 Sm3 O1 77.1(4) 2_676 .
O11 Sm3 O1 139.2(4) . .
O8 Sm3 O1 88.9(4) . .
O10 Sm3 O1 75.7(4) 2_675 .
O14 Sm3 O1 103.4(4) 2_776 .
O24 Sm3 O1 147.8(4) . .
O3 Sm3 O1 56.9(4) . .
O2 Sm3 P1 71.2(3) 2_676 .
O11 Sm3 P1 112.8(3) . .
O8 Sm3 P1 113.1(3) . .
O10 Sm3 P1 95.8(3) 2_675 .
O14 Sm3 P1 91.4(3) 2_776 .
O24 Sm3 P1 166.7(4) . .
O3 Sm3 P1 28.6(3) . .
O1 Sm3 P1 28.9(2) . .
O2 P1 O3 113.3(7) . .
O2 P1 O1 114.3(6) . .
O3 P1 O1 105.8(7) . .
O2 P1 C1 106.4(8) . .
O3 P1 C1 110.2(8) . .
O1 P1 C1 106.7(7) . .
O2 P1 Sm3 121.3(5) . .
O3 P1 Sm3 53.5(4) . .
O1 P1 Sm3 53.8(4) . .
C1 P1 Sm3 132.2(6) . .
O8 P2 O6 117.3(7) . .
O8 P2 O7 113.2(7) . .
O6 P2 O7 107.1(7) . .
O8 P2 C8 108.7(8) . .
O6 P2 C8 102.5(7) . .
O7 P2 C8 107.1(8) . .
O8 P2 Sm1 141.3(5) . .
O6 P2 Sm1 52.7(5) . .
O7 P2 Sm1 54.8(5) . .
C8 P2 Sm1 110.0(6) . .
O13 P3 O11 118.7(7) . .
O13 P3 O12 105.8(7) . .
O11 P3 O12 112.2(8) . .
O13 P3 C15 105.0(7) . .
O11 P3 C15 108.8(7) . .
O12 P3 C15 105.3(7) . .
O13 P3 Sm2 51.5(5) . .
O11 P3 Sm2 138.3(5) . .
O12 P3 Sm2 54.4(5) . .
C15 P3 Sm2 112.8(6) . .
P1 O1 Sm2 134.2(6) . 2_676
P1 O1 Sm3 97.3(5) . .
Sm2 O1 Sm3 128.3(4) 2_676 .
P1 O2 Sm3 167.4(7) . 2_676
P1 O3 Sm1 134.8(6) . 2_676
P1 O3 Sm3 97.9(5) . .
Sm1 O3 Sm3 126.9(5) 2_676 .
C7 O5 H5C 109.0 . .
P2 O6 Sm1 98.2(6) . .
P2 O7 Sm2 149.0(7) . 2_676
P2 O7 Sm1 95.8(5) . .
Sm2 O7 Sm1 114.7(5) 2_676 .
P2 O8 Sm3 131.5(7) . .
C14 O9 Sm2 128.6(11) . 1_554
C14 O10 Sm3 135.7(11) . 2_675
P3 O11 Sm3 135.2(7) . .
P3 O12 Sm1 147.3(7) . 2_676
P3 O12 Sm2 96.6(6) . .
Sm1 O12 Sm2 114.3(5) 2_676 .
P3 O13 Sm2 100.1(6) . .
C21 O14 Sm3 135.1(12) . 2_776
C21 O15 Sm1 126.3(13) . 1_655
C30 O16 Sm1 96.9(12) . .
C30 O17 Sm1 90.7(10) . .
C37 O18 Sm2 95.7(11) . 2_566
C37 O19 Sm2 93.8(12) . 2_566
C22 O20 Sm1 88.7(11) . .
C22 O21 Sm1 94.8(12) . .
C29 O22 Sm2 90.7(11) . 1_454
C29 O23 Sm2 94.7(10) . 1_454
Sm3 O24 H24C 110.3 . .
Sm3 O24 H24A 108.7 . .
H24C O24 H24A 109.9 . .
H1WA O1W H1WB 109.5 . .
H2WB O2W H2WA 109.6 . .
H3WA O3W H3WB 109.4 . .
H4WA O4W H4WB 109.7 . .
H5WA O5W H5WB 109.5 . .
H6WA O6W H6WB 108.9 . .
H7WA O7W H7WB 109.6 . .
C2 N1 C6 113.2(15) . .
C2 N1 C1 110.8(14) . .
C6 N1 C1 113.5(14) . .
C2 N1 H1C 106.2 . .
C6 N1 H1C 106.4 . .
C1 N1 H1C 106.1 . .
C13 N2 C8 112.7(13) . .
C13 N2 C9 109.5(14) . .
C8 N2 C9 109.7(14) . .
C13 N2 H2A 108.5 . .
C8 N2 H2A 108.5 . .
C9 N2 H2A 107.9 . .
C16 N3 C15 112.3(14) . .
C16 N3 C20 110.4(14) . .
C15 N3 C20 111.6(13) . .
C16 N3 H3C 106.6 . .
C15 N3 H3C 108.3 . .
C20 N3 H3C 107.3 . .
N1 C1 P1 116.1(12) . .
N1 C1 H1A 106.4 . .
P1 C1 H1A 108.4 . .
N1 C1 H1B 109.0 . .
P1 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
N1 C2 C3 109.0(16) . .
N1 C2 H2B 107.0 . .
C3 C2 H2B 108.0 . .
N1 C2 H2C 113.5 . .
C3 C2 H2C 111.0 . .
H2B C2 H2C 108.1 . .
C2 C3 C4 113.3(18) . .
C2 C3 H3A 110.2 . .
C4 C3 H3A 110.6 . .
C2 C3 H3B 108.0 . .
C4 C3 H3B 106.5 . .
H3A C3 H3B 108.1 . .
C7 C4 C5 111(2) . .
C7 C4 C3 112.6(19) . .
C5 C4 C3 111.9(18) . .
C7 C4 H4A 108.4 . .
C5 C4 H4A 105.4 . .
C3 C4 H4A 106.6 . .
C6 C5 C4 114.2(17) . .
C6 C5 H5A 109.4 . .
C4 C5 H5A 111.4 . .
C6 C5 H5B 107.6 . .
C4 C5 H5B 105.7 . .
H5A C5 H5B 108.3 . .
N1 C6 C5 110.0(16) . .
N1 C6 H6A 111.5 . .
C5 C6 H6A 112.9 . .
N1 C6 H6B 107.2 . .
C5 C6 H6B 107.0 . .
H6A C6 H6B 108.0 . .
O4 C7 O5 124(3) . .
O4 C7 C4 120(3) . .
O5 C7 C4 117(3) . .
N2 C8 P2 114.2(12) . .
N2 C8 H8A 106.7 . .
P2 C8 H8A 108.0 . .
N2 C8 H8B 110.3 . .
P2 C8 H8B 109.7 . .
H8A C8 H8B 107.6 . .
N2 C9 C10 113.5(16) . .
N2 C9 H9A 108.4 . .
C10 C9 H9A 109.8 . .
N2 C9 H9B 108.5 . .
C10 C9 H9B 108.3 . .
H9A C9 H9B 108.3 . .
C9 C10 C11 110.5(14) . .
C9 C10 H10A 110.4 . .
C11 C10 H10A 110.3 . .
C9 C10 H10B 109.5 . .
C11 C10 H10B 108.7 . .
H10A C10 H10B 107.4 . .
C12 C11 C10 111.7(14) . .
C12 C11 C14 110.5(15) . .
C10 C11 C14 113.0(14) . .
C12 C11 H11A 107.2 . .
C10 C11 H11A 106.4 . .
C14 C11 H11A 107.7 . .
C13 C12 C11 111.2(16) . .
C13 C12 H12A 108.8 . .
C11 C12 H12A 108.6 . .
C13 C12 H12B 110.8 . .
C11 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
N2 C13 C12 111.8(14) . .
N2 C13 H13A 109.0 . .
C12 C13 H13A 108.4 . .
N2 C13 H13B 108.9 . .
C12 C13 H13B 111.1 . .
H13A C13 H13B 107.5 . .
O10 C14 O9 126.1(16) . .
O10 C14 C11 118.5(15) . .
O9 C14 C11 115.4(16) . .
N3 C15 P3 113.4(12) . .
N3 C15 H15A 108.1 . .
P3 C15 H15A 107.8 . .
N3 C15 H15B 109.3 . .
P3 C15 H15B 110.2 . .
H15A C15 H15B 107.9 . .
N3 C16 C17 113.9(16) . .
N3 C16 H16A 106.0 . .
C17 C16 H16A 107.7 . .
N3 C16 H16B 111.2 . .
C17 C16 H16B 110.3 . .
H16A C16 H16B 107.5 . .
C16 C17 C18 112.4(16) . .
C16 C17 H17A 110.9 . .
C18 C17 H17A 110.3 . .
C16 C17 H17B 108.2 . .
C18 C17 H17B 106.4 . .
H17A C17 H17B 108.4 . .
C21 C18 C19 114.6(15) . .
C21 C18 C17 113.9(15) . .
C19 C18 C17 110.5(15) . .
C21 C18 H18A 107.0 . .
C19 C18 H18A 105.2 . .
C17 C18 H18A 104.6 . .
C20 C19 C18 114.4(15) . .
C20 C19 H19A 108.1 . .
C18 C19 H19A 109.8 . .
C20 C19 H19B 110.1 . .
C18 C19 H19B 106.6 . .
H19A C19 H19B 107.6 . .
C19 C20 N3 110.7(14) . .
C19 C20 H20A 111.0 . .
N3 C20 H20A 109.3 . .
C19 C20 H20B 110.4 . .
N3 C20 H20B 107.1 . .
H20A C20 H20B 108.3 . .
O14 C21 O15 123.1(18) . .
O14 C21 C18 117.4(17) . .
O15 C21 C18 119.5(17) . .
O21 C22 O20 123.9(18) . .
O21 C22 C23 120.5(17) . .
O20 C22 C23 115.5(17) . .
O21 C22 Sm1 59.8(10) . .
O20 C22 Sm1 64.4(10) . .
C23 C22 Sm1 169.5(13) . .
C28 C23 C24 119.0(19) . .
C28 C23 C22 121.9(17) . .
C24 C23 C22 119.1(18) . .
C23 C24 C25 121(2) . .
C23 C24 H24B 118.4 . .
C25 C24 H24B 120.7 . .
C24 C25 C26 120.4(17) . .
C24 C25 H25A 120.6 . .
C26 C25 H25A 118.9 . .
C27 C26 C25 115.2(18) . .
C27 C26 C29 123.9(18) . .
C25 C26 C29 120.8(17) . .
C28 C27 C26 124(2) . .
C28 C27 H27A 120.7 . .
C26 C27 H27A 115.1 . .
C27 C28 C23 120.2(18) . .
C27 C28 H28A 119.9 . .
C23 C28 H28A 119.7 . .
O23 C29 O22 122.5(17) . .
O23 C29 C26 116.4(16) . .
O22 C29 C26 120.9(17) . .
O23 C29 Sm2 59.5(9) . 1_454
O22 C29 Sm2 63.2(9) . 1_454
C26 C29 Sm2 175.9(13) . 1_454
O16 C30 O17 122.3(18) . .
O16 C30 C31 119.5(18) . .
O17 C30 C31 117.9(16) . .
O16 C30 Sm1 58.8(10) . .
O17 C30 Sm1 63.7(10) . .
C31 C30 Sm1 168.7(12) . .
C32 C31 C36 121(2) . .
C32 C31 C30 118.0(17) . .
C36 C31 C30 120.9(19) . .
C31 C32 C33 118.5(18) . .
C31 C32 H32A 119.8 . .
C33 C32 H32A 121.8 . .
C32 C33 C34 121.8(19) . .
C32 C33 H33A 119.3 . .
C34 C33 H33A 118.9 . .
C35 C34 C33 117(2) . .
C35 C34 C37 123.7(18) . .
C33 C34 C37 119.4(18) . .
C36 C35 C34 123(2) . .
C36 C35 H35A 118.9 . .
C34 C35 H35A 117.9 . .
C35 C36 C31 119(2) . .
C35 C36 H36A 121.5 . .
C31 C36 H36A 119.8 . .
O18 C37 O19 120.2(18) . .
O18 C37 C34 119.7(18) . .
O19 C37 C34 119.9(18) . .
O18 C37 Sm2 59.4(10) . 2_566
O19 C37 Sm2 60.9(10) . 2_566
C34 C37 Sm2 173.0(14) . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O12 2.332(12) 2_676
Sm1 O15 2.407(12) 1_455
Sm1 O3 2.433(11) 2_676
Sm1 O21 2.457(12) .
Sm1 O6 2.507(12) .
Sm1 O16 2.522(14) .
Sm1 O20 2.554(13) .
Sm1 O7 2.564(11) .
Sm1 O17 2.622(12) .
Sm1 C22 2.832(19) .
Sm1 C30 2.926(19) .
Sm1 P2 3.121(5) .
Sm2 O7 2.316(12) 2_676
Sm2 O9 2.413(12) 1_556
Sm2 O1 2.428(11) 2_676
Sm2 O23 2.486(12) 1_656
Sm2 O13 2.487(12) .
Sm2 O12 2.561(12) .
Sm2 O18 2.562(12) 2_566
Sm2 O22 2.568(12) 1_656
Sm2 O19 2.594(13) 2_566
Sm2 C29 2.877(18) 1_656
Sm2 C37 2.96(2) 2_566
Sm2 P3 3.128(5) .
Sm3 O2 2.322(11) 2_676
Sm3 O11 2.397(13) .
Sm3 O8 2.429(11) .
Sm3 O10 2.436(12) 2_675
Sm3 O14 2.454(11) 2_776
Sm3 O24 2.455(14) .
Sm3 O3 2.553(11) .
Sm3 O1 2.560(11) .
Sm3 P1 3.146(5) .
P1 O2 1.495(12) .
P1 O3 1.521(12) .
P1 O1 1.532(11) .
P1 C1 1.818(18) .
P2 O8 1.487(12) .
P2 O6 1.534(12) .
P2 O7 1.538(13) .
P2 C8 1.827(18) .
P3 O13 1.512(12) .
P3 O11 1.517(12) .
P3 O12 1.526(12) .
P3 C15 1.824(16) .
O1 Sm2 2.428(11) 2_676
O2 Sm3 2.322(11) 2_676
O3 Sm1 2.433(11) 2_676
O4 C7 1.18(3) .
O5 C7 1.29(3) .
O5 H5C 0.8524 .
O7 Sm2 2.316(12) 2_676
O9 C14 1.28(2) .
O9 Sm2 2.413(12) 1_554
O10 C14 1.26(2) .
O10 Sm3 2.436(12) 2_675
O12 Sm1 2.332(12) 2_676
O14 C21 1.26(2) .
O14 Sm3 2.454(11) 2_776
O15 C21 1.26(2) .
O15 Sm1 2.407(12) 1_655
O16 C30 1.21(2) .
O17 C30 1.27(2) .
O18 C37 1.25(2) .
O18 Sm2 2.562(12) 2_566
O19 C37 1.27(2) .
O19 Sm2 2.594(13) 2_566
O20 C22 1.28(2) .
O21 C22 1.22(2) .
O22 C29 1.26(2) .
O22 Sm2 2.568(12) 1_454
O23 C29 1.26(2) .
O23 Sm2 2.486(12) 1_454
O24 H24C 0.8553 .
O24 H24A 0.8529 .
O1W H1WA 0.8548 .
O1W H1WB 0.8483 .
O2W H2WB 0.8557 .
O2W H2WA 0.8541 .
O3W H3WA 0.8499 .
O3W H3WB 0.8500 .
O4W H4WA 0.8554 .
O4W H4WB 0.8493 .
O5W H5WA 0.8500 .
O5W H5WB 0.8480 .
O6W H6WA 0.8495 .
O6W H6WB 0.8502 .
O7W H7WA 0.8551 .
O7W H7WB 0.8495 .
N1 C2 1.49(2) .
N1 C6 1.49(2) .
N1 C1 1.49(2) .
N1 H1C 0.9049 .
N2 C13 1.47(2) .
N2 C8 1.48(2) .
N2 C9 1.49(2) .
N2 H2A 0.9006 .
N3 C16 1.47(2) .
N3 C15 1.508(19) .
N3 C20 1.52(2) .
N3 H3C 0.8995 .
C1 H1A 0.9653 .
C1 H1B 0.9648 .
C2 C3 1.54(3) .
C2 H2B 0.9645 .
C2 H2C 0.9622 .
C3 C4 1.54(3) .
C3 H3A 0.9644 .
C3 H3B 0.9643 .
C4 C7 1.52(3) .
C4 C5 1.52(3) .
C4 H4A 0.9637 .
C5 C6 1.50(2) .
C5 H5A 0.9620 .
C5 H5B 0.9645 .
C6 H6A 0.9643 .
C6 H6B 0.9644 .
C8 H8A 0.9643 .
C8 H8B 0.9579 .
C9 C10 1.51(2) .
C9 H9A 0.9606 .
C9 H9B 0.9662 .
C10 C11 1.53(2) .
C10 H10A 0.9585 .
C10 H10B 0.9616 .
C11 C12 1.53(2) .
C11 C14 1.55(2) .
C11 H11A 0.9604 .
C12 C13 1.51(2) .
C12 H12A 0.9664 .
C12 H12B 0.9601 .
C13 H13A 0.9589 .
C13 H13B 0.9609 .
C15 H15A 0.9581 .
C15 H15B 0.9652 .
C16 C17 1.49(2) .
C16 H16A 0.9590 .
C16 H16B 0.9605 .
C17 C18 1.54(2) .
C17 H17A 0.9664 .
C17 H17B 0.9589 .
C18 C21 1.51(2) .
C18 C19 1.52(2) .
C18 H18A 0.9591 .
C19 C20 1.49(2) .
C19 H19A 0.9594 .
C19 H19B 0.9598 .
C20 H20A 0.9662 .
C20 H20B 0.9593 .
C22 C23 1.51(3) .
C23 C28 1.38(3) .
C23 C24 1.39(3) .
C24 C25 1.41(3) .
C24 H24B 0.9613 .
C25 C26 1.42(3) .
C25 H25A 0.9610 .
C26 C27 1.41(3) .
C26 C29 1.44(2) .
C27 C28 1.36(2) .
C27 H27A 0.9617 .
C28 H28A 0.9615 .
C29 Sm2 2.877(18) 1_454
C30 C31 1.55(3) .
C31 C32 1.36(3) .
C31 C36 1.39(3) .
C32 C33 1.38(2) .
C32 H32A 0.9660 .
C33 C34 1.40(2) .
C33 H33A 0.9660 .
C34 C35 1.36(3) .
C34 C37 1.47(3) .
C35 C36 1.35(3) .
C35 H35A 0.9662 .
C36 H36A 0.9658 .
C37 Sm2 2.96(2) 2_566
