#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019943.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_7019943
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 Pr3'
_chemical_formula_weight         1559.53
_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                106.199(4)
_cell_angle_beta                 103.350(4)
_cell_angle_gamma                116.990(4)
_cell_formula_units_Z            2
_cell_length_a                   15.122(3)
_cell_length_b                   15.167(4)
_cell_length_c                   15.242(3)
_cell_measurement_reflns_used    624
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.84
_cell_measurement_theta_min      2.73
_cell_volume                     2717.8(11)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.1676
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11818
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.830
_exptl_absorpt_correction_T_max  0.8485
_exptl_absorpt_correction_T_min  0.4552
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.466
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         7725
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0917P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.2131
_reflns_number_gt                4398
_reflns_number_total             7725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30363a.txt
_cod_data_source_block           szg168
_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               7019943
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
Pr1 Pr 0.18107(8) 0.88572(8) 0.31789(8) 0.0211(3) Uani 1 1 d .
Pr2 Pr 0.55711(8) 0.86584(8) 0.69764(8) 0.0208(3) Uani 1 1 d .
Pr3 Pr 0.58479(8) 0.93663(8) 0.35524(8) 0.0214(3) Uani 1 1 d .
P1 P 0.6167(4) 1.1424(4) 0.5236(4) 0.0218(11) Uani 1 1 d .
P2 P 0.3051(4) 0.8258(4) 0.1963(3) 0.0225(12) Uani 1 1 d .
P3 P 0.6253(4) 0.8084(4) 0.5185(4) 0.0242(12) Uani 1 1 d .
O1 O 0.5582(9) 1.0983(9) 0.4113(8) 0.019(3) Uani 1 1 d U
O2 O 0.5452(9) 1.1263(9) 0.5798(9) 0.024(3) Uani 1 1 d .
O3 O 0.6825(9) 1.0914(10) 0.5375(8) 0.027(3) Uani 1 1 d .
O4 O 0.9266(16) 1.6076(18) 1.0338(13) 0.108(8) Uani 1 1 d .
O5 O 0.774(2) 1.603(2) 1.0014(17) 0.148(11) Uani 1 1 d .
H5C H 0.7991 1.6269 1.0653 0.223 Uiso 1 1 d R
O6 O 0.2207(9) 0.7515(9) 0.2260(8) 0.020(3) Uani 1 1 d U
O7 O 0.3285(9) 0.9421(9) 0.2479(8) 0.024(3) Uani 1 1 d U
O8 O 0.4075(9) 0.8257(10) 0.2134(8) 0.026(3) Uani 1 1 d .
O9 O 0.5020(10) 0.9500(9) -0.1811(9) 0.028(3) Uani 1 1 d .
O10 O 0.3718(12) 0.9736(12) -0.2436(10) 0.043(4) Uani 1 1 d .
O11 O 0.6134(10) 0.8163(9) 0.4213(8) 0.025(3) Uani 1 1 d .
O12 O 0.6879(8) 0.9223(9) 0.6101(8) 0.022(3) Uani 1 1 d .
O13 O 0.5236(8) 0.7358(9) 0.5298(8) 0.020(3) Uani 1 1 d .
O14 O 1.2135(10) 0.9619(11) 0.5971(9) 0.038(4) Uani 1 1 d .
O15 O 1.1357(10) 0.9604(10) 0.4544(9) 0.029(3) Uani 1 1 d .
O16 O 0.0858(10) 0.7254(10) 0.3623(9) 0.033(3) Uani 1 1 d .
O17 O -0.0213(11) 0.7092(11) 0.2256(10) 0.041(4) Uani 1 1 d .
O18 O -0.3512(10) 0.2824(11) 0.3585(10) 0.038(4) Uani 1 1 d U
O19 O -0.4647(11) 0.3057(11) 0.2643(11) 0.045(4) Uani 1 1 d .
O20 O 0.0582(11) 0.9468(11) 0.2553(9) 0.038(4) Uani 1 1 d .
O21 O 0.0979(11) 0.8642(12) 0.1457(10) 0.045(4) Uani 1 1 d .
O22 O -0.3012(10) 0.8206(11) -0.2411(10) 0.037(4) Uani 1 1 d .
O23 O -0.3183(11) 0.9275(12) -0.1260(10) 0.044(4) Uani 1 1 d .
O24 O 0.5959(13) 0.8046(13) 0.2221(11) 0.066(5) Uani 1 1 d .
H24C H 0.6572 0.8394 0.2180 0.079 Uiso 1 1 d R
H24A H 0.5908 0.7527 0.2376 0.099 Uiso 1 1 d R
O1W O 0.8326(13) 0.2576(13) 0.4024(13) 0.076(5) Uani 1 1 d .
H1WA H 0.8297 0.2379 0.4500 0.114 Uiso 1 1 d R
H1WB H 0.8016 0.2008 0.3471 0.114 Uiso 1 1 d R
O2W O 0.401(2) 0.5192(17) 0.490(2) 0.176(13) Uani 1 1 d .
H2WB H 0.4708 0.5545 0.5112 0.212 Uiso 1 1 d R
H2WA H 0.3823 0.5075 0.5366 0.265 Uiso 1 1 d R
O3W O 0.659(3) 0.608(3) 0.696(3) 0.259(18) Uani 1 1 d U
H3WA H 0.7265 0.6507 0.7095 0.311 Uiso 1 1 d R
H3WB H 0.6362 0.5426 0.6568 0.389 Uiso 1 1 d R
O4W O 0.583(4) 0.611(3) 0.206(3) 0.299(13) Uani 1 1 d U
H4WA H 0.5968 0.5880 0.2495 0.448 Uiso 1 1 d R
H4WB H 0.5475 0.5576 0.1470 0.448 Uiso 1 1 d R
O5W O 0.795(8) 0.776(8) 0.198(7) 0.70(2) Uani 1 1 d U
H5WA H 0.8301 0.8205 0.1768 0.844 Uiso 1 1 d R
H5WB H 0.7619 0.7099 0.1539 1.055 Uiso 1 1 d R
O6W O 0.028(3) 0.677(3) 0.685(3) 0.291(15) Uani 1 1 d U
H6WA H -0.0047 0.7036 0.7087 0.437 Uiso 1 1 d R
H6WB H -0.0148 0.6066 0.6560 0.437 Uiso 1 1 d R
O7W O 0.493(4) 0.471(3) 0.288(3) 0.29(2) Uani 1 1 d U
H7WA H 0.4836 0.4397 0.3266 0.429 Uiso 1 1 d R
H7WB H 0.4612 0.4229 0.2270 0.429 Uiso 1 1 d R
N1 N 0.7453(14) 1.3586(14) 0.6773(12) 0.040(5) Uani 1 1 d .
H1C H 0.7513 1.3191 0.7111 0.048 Uiso 1 1 d R
N2 N 0.2873(11) 0.8346(12) 0.0132(10) 0.024(4) Uani 1 1 d U
H2A H 0.3417 0.9033 0.0608 0.029 Uiso 1 1 d R
N3 N 0.8221(12) 0.8225(12) 0.5409(11) 0.031(4) Uani 1 1 d .
H3C H 0.8394 0.8918 0.5558 0.037 Uiso 1 1 d R
C1 C 0.7085(14) 1.2898(14) 0.5678(12) 0.024(4) Uani 1 1 d U
H1A H 0.6731 1.3145 0.5284 0.028 Uiso 1 1 d R
H1B H 0.7734 1.3043 0.5569 0.028 Uiso 1 1 d R
C2 C 0.8532(16) 1.4656(17) 0.7238(15) 0.046(5) Uani 1 1 d U
H2B H 0.8461 1.5124 0.6941 0.055 Uiso 1 1 d R
H2C H 0.9063 1.4529 0.7091 0.055 Uiso 1 1 d R
C3 C 0.8953(19) 1.5259(19) 0.8369(16) 0.062(6) Uani 1 1 d U
H3A H 0.9657 1.5949 0.8654 0.075 Uiso 1 1 d R
H3B H 0.9041 1.4799 0.8668 0.075 Uiso 1 1 d R
C4 C 0.8070(19) 1.5443(19) 0.8629(18) 0.064(5) Uani 1 1 d U
H4A H 0.8048 1.5973 0.8401 0.076 Uiso 1 1 d R
C5 C 0.6944(17) 1.4362(17) 0.8066(15) 0.047(5) Uani 1 1 d U
H5A H 0.6412 1.4515 0.8169 0.057 Uiso 1 1 d R
H5B H 0.6940 1.3861 0.8349 0.057 Uiso 1 1 d R
C6 C 0.6620(16) 1.3817(17) 0.6943(15) 0.040(5) Uani 1 1 d U
H6A H 0.5892 1.3147 0.6599 0.048 Uiso 1 1 d R
H6B H 0.6622 1.4323 0.6667 0.048 Uiso 1 1 d R
C7 C 0.842(3) 1.589(2) 0.976(2) 0.076(7) Uani 1 1 d U
C8 C 0.2253(14) 0.7730(16) 0.0608(12) 0.030(5) Uani 1 1 d .
H8A H 0.1626 0.7783 0.0521 0.036 Uiso 1 1 d R
H8B H 0.1982 0.6964 0.0273 0.036 Uiso 1 1 d R
C9 C 0.3395(15) 0.7809(15) -0.0313(13) 0.025(4) Uani 1 1 d U
H9A H 0.2820 0.7068 -0.0809 0.030 Uiso 1 1 d R
H9B H 0.3861 0.7770 0.0213 0.030 Uiso 1 1 d R
C10 C 0.4073(15) 0.8467(15) -0.0758(13) 0.027(4) Uani 1 1 d U
H10A H 0.4343 0.8065 -0.1074 0.033 Uiso 1 1 d R
H10B H 0.4702 0.9173 -0.0244 0.033 Uiso 1 1 d R
C11 C 0.3421(14) 0.8653(15) -0.1518(13) 0.021(3) Uani 1 1 d U
H11A H 0.2859 0.7937 -0.2062 0.025 Uiso 1 1 d R
C12 C 0.2835(14) 0.9119(15) -0.1096(13) 0.024(4) Uani 1 1 d U
H12A H 0.2338 0.9118 -0.1632 0.029 Uiso 1 1 d R
H12B H 0.3372 0.9873 -0.0607 0.029 Uiso 1 1 d R
C13 C 0.2218(14) 0.8481(16) -0.0617(13) 0.027(4) Uani 1 1 d U
H13A H 0.1901 0.8837 -0.0322 0.032 Uiso 1 1 d R
H13B H 0.1625 0.7750 -0.1119 0.032 Uiso 1 1 d R
C14 C 0.4087(15) 0.9324(15) -0.1953(13) 0.023(4) Uani 1 1 d U
C15 C 0.7094(14) 0.7536(15) 0.5399(15) 0.034(5) Uani 1 1 d .
H15A H 0.6703 0.6807 0.4864 0.040 Uiso 1 1 d R
H15B H 0.7189 0.7471 0.6025 0.040 Uiso 1 1 d R
C16 C 0.9050(14) 0.8284(16) 0.6183(14) 0.032(4) Uani 1 1 d U
H16A H 0.8876 0.7546 0.6002 0.038 Uiso 1 1 d R
H16B H 0.9046 0.8544 0.6832 0.038 Uiso 1 1 d R
C17 C 1.0174(16) 0.8973(16) 0.6223(14) 0.034(4) Uani 1 1 d U
H17A H 1.0714 0.8976 0.6719 0.040 Uiso 1 1 d R
H17B H 1.0362 0.9717 0.6418 0.040 Uiso 1 1 d R
C18 C 1.0197(14) 0.8584(15) 0.5205(13) 0.027(3) Uani 1 1 d U
H18A H 1.0055 0.7859 0.5049 0.032 Uiso 1 1 d R
C19 C 0.9263(14) 0.8449(16) 0.4387(14) 0.032(4) Uani 1 1 d U
H19A H 0.9235 0.8115 0.3738 0.038 Uiso 1 1 d R
H19B H 0.9420 0.9172 0.4497 0.038 Uiso 1 1 d R
C20 C 0.8190(16) 0.7768(16) 0.4400(14) 0.034(4) Uani 1 1 d U
H20A H 0.7623 0.7731 0.3902 0.041 Uiso 1 1 d R
H20B H 0.8007 0.7030 0.4243 0.041 Uiso 1 1 d R
C21 C 1.1303(16) 0.9326(16) 0.5228(15) 0.029(4) Uani 1 1 d U
C22 C 0.0451(17) 0.9029(18) 0.1661(16) 0.039(5) Uani 1 1 d U
C23 C -0.0411(16) 0.8912(17) 0.0798(14) 0.033(4) Uani 1 1 d U
C24 C -0.0477(15) 0.8574(16) -0.0162(14) 0.030(4) Uani 1 1 d U
H24B H -0.0002 0.8345 -0.0291 0.036 Uiso 1 1 d R
C25 C -0.1250(15) 0.8485(16) -0.0908(14) 0.031(4) Uani 1 1 d U
H25A H -0.1288 0.8250 -0.1578 0.037 Uiso 1 1 d R
C26 C -0.1965(16) 0.8796(17) -0.0715(14) 0.036(4) Uani 1 1 d U
C27 C -0.1912(16) 0.9101(17) 0.0258(14) 0.038(4) Uani 1 1 d U
H27A H -0.2406 0.9303 0.0384 0.045 Uiso 1 1 d R
C28 C -0.1122(17) 0.9192(18) 0.1061(15) 0.043(4) Uani 1 1 d U
H28A H -0.0618 0.9948 0.1218 0.052 Uiso 1 1 d R
C29 C -0.2771(15) 0.8769(16) -0.1489(15) 0.030(4) Uani 1 1 d U
C30 C -0.0085(15) 0.6771(15) 0.2922(14) 0.027(4) Uani 1 1 d U
C31 C -0.1028(16) 0.5843(16) 0.2951(14) 0.036(4) Uani 1 1 d U
C32 C -0.0858(17) 0.5524(16) 0.3669(15) 0.038(4) Uani 1 1 d U
H32A H -0.0119 0.5894 0.4169 0.046 Uiso 1 1 d R
C33 C -0.1693(15) 0.4729(16) 0.3749(14) 0.035(4) Uani 1 1 d U
H33A H -0.1577 0.4498 0.4275 0.042 Uiso 1 1 d R
C34 C -0.2767(15) 0.4198(15) 0.3043(13) 0.026(4) Uani 1 1 d U
C35 C -0.2957(15) 0.4558(16) 0.2312(14) 0.036(4) Uani 1 1 d U
H35A H -0.3694 0.4216 0.1821 0.043 Uiso 1 1 d R
C36 C -0.2066(15) 0.5369(15) 0.2267(14) 0.033(4) Uani 1 1 d U
H36A H -0.2169 0.5560 0.1711 0.039 Uiso 1 1 d R
C37 C -0.3703(16) 0.3315(16) 0.3106(14) 0.028(4) 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'
Pr Pr -0.2180 2.8214 '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 Pr1 O3 79.6(4) 2_676 2_676
O12 Pr1 O15 77.2(4) 2_676 1_455
O3 Pr1 O15 79.9(4) 2_676 1_455
O12 Pr1 O21 96.0(4) 2_676 .
O3 Pr1 O21 157.1(4) 2_676 .
O15 Pr1 O21 121.4(4) 1_455 .
O12 Pr1 O6 120.1(4) 2_676 .
O3 Pr1 O6 80.7(4) 2_676 .
O15 Pr1 O6 150.9(4) 1_455 .
O21 Pr1 O6 82.2(4) . .
O12 Pr1 O20 80.5(4) 2_676 .
O3 Pr1 O20 147.4(4) 2_676 .
O15 Pr1 O20 70.6(4) 1_455 .
O21 Pr1 O20 51.0(4) . .
O6 Pr1 O20 131.9(4) . .
O12 Pr1 O16 142.8(4) 2_676 .
O3 Pr1 O16 71.4(4) 2_676 .
O15 Pr1 O16 75.3(4) 1_455 .
O21 Pr1 O16 119.6(4) . .
O6 Pr1 O16 78.1(4) . .
O20 Pr1 O16 112.6(4) . .
O12 Pr1 O7 65.4(4) 2_676 .
O3 Pr1 O7 86.9(4) 2_676 .
O15 Pr1 O7 142.0(4) 1_455 .
O21 Pr1 O7 71.0(4) . .
O6 Pr1 O7 57.5(4) . .
O20 Pr1 O7 107.8(4) . .
O16 Pr1 O7 133.4(4) . .
O12 Pr1 O17 153.1(4) 2_676 .
O3 Pr1 O17 120.9(4) 2_676 .
O15 Pr1 O17 88.9(4) 1_455 .
O21 Pr1 O17 71.6(4) . .
O6 Pr1 O17 82.7(4) . .
O20 Pr1 O17 73.1(4) . .
O16 Pr1 O17 49.7(4) . .
O7 Pr1 O17 127.9(4) . .
O12 Pr1 C22 90.0(5) 2_676 .
O3 Pr1 C22 169.4(5) 2_676 .
O15 Pr1 C22 96.2(5) 1_455 .
O21 Pr1 C22 25.2(5) . .
O6 Pr1 C22 106.4(5) . .
O20 Pr1 C22 25.9(5) . .
O16 Pr1 C22 117.3(5) . .
O7 Pr1 C22 90.4(5) . .
O17 Pr1 C22 68.5(5) . .
O12 Pr1 C30 156.9(4) 2_676 .
O3 Pr1 C30 96.5(5) 2_676 .
O15 Pr1 C30 79.7(5) 1_455 .
O21 Pr1 C30 95.9(5) . .
O6 Pr1 C30 81.2(4) . .
O20 Pr1 C30 91.8(5) . .
O16 Pr1 C30 25.1(4) . .
O7 Pr1 C30 137.5(4) . .
O17 Pr1 C30 24.8(4) . .
C22 Pr1 C30 92.4(6) . .
O12 Pr1 P2 93.6(3) 2_676 .
O3 Pr1 P2 84.9(3) 2_676 .
O15 Pr1 P2 163.4(3) 1_455 .
O21 Pr1 P2 72.8(3) . .
O6 Pr1 P2 28.6(3) . .
O20 Pr1 P2 122.0(3) . .
O16 Pr1 P2 106.2(3) . .
O7 Pr1 P2 29.1(3) . .
O17 Pr1 P2 104.7(3) . .
C22 Pr1 P2 97.6(5) . .
C30 Pr1 P2 108.9(4) . .
O7 Pr2 O9 74.8(4) 2_676 1_556
O7 Pr2 O1 77.2(4) 2_676 2_676
O9 Pr2 O1 80.3(4) 1_556 2_676
O7 Pr2 O23 78.8(4) 2_676 1_656
O9 Pr2 O23 69.9(4) 1_556 1_656
O1 Pr2 O23 145.7(4) 2_676 1_656
O7 Pr2 O13 118.8(4) 2_676 .
O9 Pr2 O13 154.5(4) 1_556 .
O1 Pr2 O13 82.0(3) 2_676 .
O23 Pr2 O13 131.5(4) 1_656 .
O7 Pr2 O22 101.3(4) 2_676 1_656
O9 Pr2 O22 119.5(4) 1_556 1_656
O1 Pr2 O22 159.4(4) 2_676 1_656
O23 Pr2 O22 50.7(4) 1_656 1_656
O13 Pr2 O22 80.8(4) . 1_656
O7 Pr2 O12 65.3(4) 2_676 .
O9 Pr2 O12 140.0(4) 1_556 .
O1 Pr2 O12 87.8(3) 2_676 .
O23 Pr2 O12 104.0(4) 1_656 .
O13 Pr2 O12 56.9(3) . .
O22 Pr2 O12 73.2(4) 1_656 .
O7 Pr2 O18 138.3(4) 2_676 2_566
O9 Pr2 O18 74.5(4) 1_556 2_566
O1 Pr2 O18 70.4(4) 2_676 2_566
O23 Pr2 O18 115.3(4) 1_656 2_566
O13 Pr2 O18 82.3(4) . 2_566
O22 Pr2 O18 118.2(4) 1_656 2_566
O12 Pr2 O18 136.4(4) . 2_566
O7 Pr2 O19 151.0(4) 2_676 2_566
O9 Pr2 O19 84.9(4) 1_556 2_566
O1 Pr2 O19 119.8(4) 2_676 2_566
O23 Pr2 O19 74.9(5) 1_656 2_566
O13 Pr2 O19 88.2(4) . 2_566
O22 Pr2 O19 70.9(4) 1_656 2_566
O12 Pr2 O19 133.1(4) . 2_566
O18 Pr2 O19 49.4(4) 2_566 2_566
O7 Pr2 C29 90.3(5) 2_676 1_656
O9 Pr2 C29 93.8(5) 1_556 1_656
O1 Pr2 C29 167.2(5) 2_676 1_656
O23 Pr2 C29 24.6(5) 1_656 1_656
O13 Pr2 C29 106.9(5) . 1_656
O22 Pr2 C29 26.2(5) 1_656 1_656
O12 Pr2 C29 89.5(5) . 1_656
O18 Pr2 C29 119.1(5) 2_566 1_656
O19 Pr2 C29 70.4(5) 2_566 1_656
O7 Pr2 C37 152.2(4) 2_676 2_566
O9 Pr2 C37 77.7(4) 1_556 2_566
O1 Pr2 C37 95.2(5) 2_676 2_566
O23 Pr2 C37 94.7(5) 1_656 2_566
O13 Pr2 C37 85.8(4) . 2_566
O22 Pr2 C37 94.9(5) 1_656 2_566
O12 Pr2 C37 141.9(4) . 2_566
O18 Pr2 C37 24.7(4) 2_566 2_566
O19 Pr2 C37 24.7(4) 2_566 2_566
C29 Pr2 C37 94.6(5) 1_656 2_566
O7 Pr2 P3 92.9(3) 2_676 .
O9 Pr2 P3 162.9(3) 1_556 .
O1 Pr2 P3 85.4(3) 2_676 .
O23 Pr2 P3 120.1(3) 1_656 .
O13 Pr2 P3 28.0(3) . .
O22 Pr2 P3 74.1(3) 1_656 .
O12 Pr2 P3 28.9(3) . .
O18 Pr2 P3 109.6(3) 2_566 .
O19 Pr2 P3 110.6(3) 2_566 .
C29 Pr2 P3 98.2(4) 1_656 .
C37 Pr2 P3 113.3(3) 2_566 .
O2 Pr3 O8 73.7(4) 2_676 .
O2 Pr3 O11 74.1(4) 2_676 .
O8 Pr3 O11 109.0(4) . .
O2 Pr3 O10 141.1(4) 2_676 2_675
O8 Pr3 O10 79.7(4) . 2_675
O11 Pr3 O10 142.6(4) . 2_675
O2 Pr3 O14 142.4(4) 2_676 2_776
O8 Pr3 O14 143.5(4) . 2_776
O11 Pr3 O14 84.2(4) . 2_776
O10 Pr3 O14 70.7(4) 2_675 2_776
O2 Pr3 O24 121.6(5) 2_676 .
O8 Pr3 O24 74.2(4) . .
O11 Pr3 O24 72.1(4) . .
O10 Pr3 O24 75.9(5) 2_675 .
O14 Pr3 O24 78.2(5) 2_776 .
O2 Pr3 O3 77.1(4) 2_676 .
O8 Pr3 O3 139.1(4) . .
O11 Pr3 O3 89.6(4) . .
O10 Pr3 O3 107.6(4) 2_675 .
O14 Pr3 O3 72.2(4) 2_776 .
O24 Pr3 O3 146.6(4) . .
O2 Pr3 O1 77.3(4) 2_676 .
O8 Pr3 O1 90.1(4) . .
O11 Pr3 O1 139.1(3) . .
O10 Pr3 O1 74.9(4) 2_675 .
O14 Pr3 O1 101.8(4) 2_776 .
O24 Pr3 O1 148.9(4) . .
O3 Pr3 O1 55.5(3) . .
O2 Pr3 P1 70.6(3) 2_676 .
O8 Pr3 P1 112.9(3) . .
O11 Pr3 P1 112.9(3) . .
O10 Pr3 P1 95.2(3) 2_675 .
O14 Pr3 P1 91.0(3) 2_776 .
O24 Pr3 P1 167.8(4) . .
O3 Pr3 P1 28.3(3) . .
O1 Pr3 P1 28.0(2) . .
O2 P1 O1 115.5(7) . .
O2 P1 O3 113.6(7) . .
O1 P1 O3 105.8(7) . .
O2 P1 C1 107.3(7) . .
O1 P1 C1 104.3(7) . .
O3 P1 C1 109.8(8) . .
O2 P1 Pr3 121.1(5) . .
O1 P1 Pr3 54.1(4) . .
O3 P1 Pr3 53.7(5) . .
C1 P1 Pr3 131.6(6) . .
O8 P2 O6 117.5(7) . .
O8 P2 O7 113.2(7) . .
O6 P2 O7 106.2(7) . .
O8 P2 C8 110.4(8) . .
O6 P2 C8 102.3(7) . .
O7 P2 C8 106.1(8) . .
O8 P2 Pr1 140.4(5) . .
O6 P2 Pr1 52.0(4) . .
O7 P2 Pr1 54.6(5) . .
C8 P2 Pr1 109.2(6) . .
O11 P3 O13 118.9(7) . .
O11 P3 O12 112.8(7) . .
O13 P3 O12 105.7(7) . .
O11 P3 C15 108.2(8) . .
O13 P3 C15 105.1(7) . .
O12 P3 C15 105.0(8) . .
O11 P3 Pr2 139.3(5) . .
O13 P3 Pr2 51.5(4) . .
O12 P3 Pr2 54.4(4) . .
C15 P3 Pr2 112.4(7) . .
P1 O1 Pr2 134.7(6) . 2_676
P1 O1 Pr3 97.8(5) . .
Pr2 O1 Pr3 126.7(4) 2_676 .
P1 O2 Pr3 168.4(7) . 2_676
P1 O3 Pr1 135.2(7) . 2_676
P1 O3 Pr3 98.0(5) . .
Pr1 O3 Pr3 126.2(5) 2_676 .
C7 O5 H5C 105.9 . .
P2 O6 Pr1 99.5(5) . .
P2 O7 Pr2 148.8(7) . 2_676
P2 O7 Pr1 96.4(6) . .
Pr2 O7 Pr1 114.2(4) 2_676 .
P2 O8 Pr3 132.5(7) . .
C14 O9 Pr2 128.2(11) . 1_554
C14 O10 Pr3 138.2(12) . 2_675
P3 O11 Pr3 133.9(7) . .
P3 O12 Pr1 147.8(7) . 2_676
P3 O12 Pr2 96.7(5) . .
Pr1 O12 Pr2 114.0(4) 2_676 .
P3 O13 Pr2 100.5(5) . .
C21 O14 Pr3 135.2(12) . 2_776
C21 O15 Pr1 125.5(12) . 1_655
C30 O16 Pr1 95.9(11) . .
C30 O17 Pr1 93.3(11) . .
C37 O18 Pr2 94.5(11) . 2_566
C37 O19 Pr2 93.2(12) . 2_566
C22 O20 Pr1 92.1(12) . .
C22 O21 Pr1 95.2(13) . .
C29 O22 Pr2 91.1(11) . 1_454
C29 O23 Pr2 96.4(12) . 1_454
Pr3 O24 H24C 109.5 . .
Pr3 O24 H24A 109.3 . .
H24C O24 H24A 109.9 . .
H1WA O1W H1WB 109.3 . .
H2WB O2W H2WA 109.7 . .
H3WA O3W H3WB 109.6 . .
H4WA O4W H4WB 109.7 . .
H5WA O5W H5WB 110.1 . .
H6WA O6W H6WB 108.6 . .
H7WA O7W H7WB 109.6 . .
C2 N1 C1 114.3(15) . .
C2 N1 C6 108.5(16) . .
C1 N1 C6 111.2(15) . .
C2 N1 H1C 107.4 . .
C1 N1 H1C 107.9 . .
C6 N1 H1C 107.3 . .
C13 N2 C8 113.1(13) . .
C13 N2 C9 110.9(13) . .
C8 N2 C9 110.4(14) . .
C13 N2 H2A 106.1 . .
C8 N2 H2A 108.9 . .
C9 N2 H2A 107.2 . .
C16 N3 C20 112.2(15) . .
C16 N3 C15 110.1(14) . .
C20 N3 C15 110.3(14) . .
C16 N3 H3C 108.0 . .
C20 N3 H3C 107.2 . .
C15 N3 H3C 108.9 . .
N1 C1 P1 115.0(11) . .
N1 C1 H1A 108.7 . .
P1 C1 H1A 109.1 . .
N1 C1 H1B 107.3 . .
P1 C1 H1B 108.9 . .
H1A C1 H1B 107.6 . .
N1 C2 C3 113.0(17) . .
N1 C2 H2B 108.6 . .
C3 C2 H2B 108.9 . .
N1 C2 H2C 109.6 . .
C3 C2 H2C 108.5 . .
H2B C2 H2C 108.1 . .
C2 C3 C4 109.3(18) . .
C2 C3 H3A 111.4 . .
C4 C3 H3A 111.6 . .
C2 C3 H3B 109.0 . .
C4 C3 H3B 107.3 . .
H3A C3 H3B 108.0 . .
C5 C4 C7 111(2) . .
C5 C4 C3 110.2(19) . .
C7 C4 C3 109(2) . .
C5 C4 H4A 108.8 . .
C7 C4 H4A 110.8 . .
C3 C4 H4A 107.3 . .
C6 C5 C4 112.9(19) . .
C6 C5 H5A 108.7 . .
C4 C5 H5A 108.4 . .
C6 C5 H5B 109.5 . .
C4 C5 H5B 108.9 . .
H5A C5 H5B 108.3 . .
N1 C6 C5 109.2(16) . .
N1 C6 H6A 111.1 . .
C5 C6 H6A 111.5 . .
N1 C6 H6B 108.1 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 108.0 . .
O4 C7 O5 126(3) . .
O4 C7 C4 122(3) . .
O5 C7 C4 112(3) . .
N2 C8 P2 113.6(12) . .
N2 C8 H8A 107.5 . .
P2 C8 H8A 108.9 . .
N2 C8 H8B 110.3 . .
P2 C8 H8B 108.8 . .
H8A C8 H8B 107.5 . .
C10 C9 N2 110.6(14) . .
C10 C9 H9A 112.0 . .
N2 C9 H9A 107.6 . .
C10 C9 H9B 109.4 . .
N2 C9 H9B 108.9 . .
H9A C9 H9B 108.2 . .
C9 C10 C11 112.2(15) . .
C9 C10 H10A 107.4 . .
C11 C10 H10A 110.1 . .
C9 C10 H10B 111.4 . .
C11 C10 H10B 108.6 . .
H10A C10 H10B 106.9 . .
C14 C11 C12 112.1(14) . .
C14 C11 C10 113.0(14) . .
C12 C11 C10 111.7(14) . .
C14 C11 H11A 107.2 . .
C12 C11 H11A 105.9 . .
C10 C11 H11A 106.4 . .
C13 C12 C11 111.9(15) . .
C13 C12 H12A 109.9 . .
C11 C12 H12A 109.3 . .
C13 C12 H12B 109.9 . .
C11 C12 H12B 107.9 . .
H12A C12 H12B 107.9 . .
N2 C13 C12 114.0(14) . .
N2 C13 H13A 110.2 . .
C12 C13 H13A 108.7 . .
N2 C13 H13B 106.5 . .
C12 C13 H13B 110.1 . .
H13A C13 H13B 107.1 . .
O9 C14 O10 121.0(17) . .
O9 C14 C11 119.4(15) . .
O10 C14 C11 119.5(16) . .
N3 C15 P3 113.5(12) . .
N3 C15 H15A 108.8 . .
P3 C15 H15A 106.9 . .
N3 C15 H15B 109.2 . .
P3 C15 H15B 110.7 . .
H15A C15 H15B 107.6 . .
N3 C16 C17 111.4(15) . .
N3 C16 H16A 107.4 . .
C17 C16 H16A 107.4 . .
N3 C16 H16B 112.3 . .
C17 C16 H16B 111.0 . .
H16A C16 H16B 107.0 . .
C16 C17 C18 112.0(16) . .
C16 C17 H17A 110.7 . .
C18 C17 H17A 110.6 . .
C16 C17 H17B 107.9 . .
C18 C17 H17B 106.9 . .
H17A C17 H17B 108.7 . .
C17 C18 C21 112.0(16) . .
C17 C18 C19 111.1(14) . .
C21 C18 C19 111.9(15) . .
C17 C18 H18A 105.1 . .
C21 C18 H18A 109.2 . .
C19 C18 H18A 107.1 . .
C20 C19 C18 111.8(16) . .
C20 C19 H19A 109.4 . .
C18 C19 H19A 109.8 . .
C20 C19 H19B 110.1 . .
C18 C19 H19B 108.5 . .
H19A C19 H19B 107.2 . .
N3 C20 C19 110.9(15) . .
N3 C20 H20A 110.0 . .
C19 C20 H20A 110.0 . .
N3 C20 H20B 107.0 . .
C19 C20 H20B 110.3 . .
H20A C20 H20B 108.6 . .
O15 C21 O14 123.6(18) . .
O15 C21 C18 120.0(17) . .
O14 C21 C18 116.3(16) . .
O21 C22 O20 121.1(19) . .
O21 C22 C23 118.3(19) . .
O20 C22 C23 120.5(19) . .
O21 C22 Pr1 59.6(11) . .
O20 C22 Pr1 62.0(10) . .
C23 C22 Pr1 170.3(15) . .
C24 C23 C28 122.6(18) . .
C24 C23 C22 121.9(18) . .
C28 C23 C22 115.5(18) . .
C25 C24 C23 120.2(17) . .
C25 C24 H24B 122.0 . .
C23 C24 H24B 117.6 . .
C24 C25 C26 121.6(18) . .
C24 C25 H25A 119.5 . .
C26 C25 H25A 118.8 . .
C27 C26 C25 117.3(18) . .
C27 C26 C29 119.4(18) . .
C25 C26 C29 123.3(18) . .
C26 C27 C28 122.7(19) . .
C26 C27 H27A 117.0 . .
C28 C27 H27A 120.1 . .
C23 C28 C27 115.4(18) . .
C23 C28 H28A 90.4 . .
C27 C28 H28A 90.5 . .
O23 C29 O22 121.7(17) . .
O23 C29 C26 120.8(19) . .
O22 C29 C26 117.4(18) . .
O23 C29 Pr2 59.0(10) . 1_454
O22 C29 Pr2 62.8(9) . 1_454
C26 C29 Pr2 178.2(14) . 1_454
O17 C30 O16 120.5(18) . .
O17 C30 C31 122.0(17) . .
O16 C30 C31 117.4(17) . .
O17 C30 Pr1 62.0(10) . .
O16 C30 Pr1 59.0(10) . .
C31 C30 Pr1 170.4(13) . .
C32 C31 C36 120(2) . .
C32 C31 C30 120.2(18) . .
C36 C31 C30 119.4(18) . .
C31 C32 C33 122(2) . .
C31 C32 H32A 119.4 . .
C33 C32 H32A 118.8 . .
C32 C33 C34 119.7(18) . .
C32 C33 H33A 122.3 . .
C34 C33 H33A 118.0 . .
C35 C34 C33 118.8(18) . .
C35 C34 C37 120.0(17) . .
C33 C34 C37 121.0(17) . .
C36 C35 C34 118.4(18) . .
C36 C35 H35A 120.7 . .
C34 C35 H35A 120.8 . .
C31 C36 C35 120.8(19) . .
C31 C36 H36A 119.0 . .
C35 C36 H36A 119.9 . .
O19 C37 O18 122.7(18) . .
O19 C37 C34 119.1(18) . .
O18 C37 C34 118.1(17) . .
O19 C37 Pr2 62.1(10) . 2_566
O18 C37 Pr2 60.8(10) . 2_566
C34 C37 Pr2 172.6(13) . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O12 2.363(11) 2_676
Pr1 O3 2.461(11) 2_676
Pr1 O15 2.476(12) 1_455
Pr1 O21 2.490(13) .
Pr1 O6 2.524(11) .
Pr1 O20 2.541(12) .
Pr1 O16 2.576(12) .
Pr1 O7 2.591(12) .
Pr1 O17 2.643(13) .
Pr1 C22 2.88(2) .
Pr1 C30 2.990(19) .
Pr1 P2 3.160(5) .
Pr2 O7 2.363(12) 2_676
Pr2 O9 2.470(12) 1_556
Pr2 O1 2.474(10) 2_676
Pr2 O23 2.512(13) 1_656
Pr2 O13 2.524(11) .
Pr2 O22 2.588(12) 1_656
Pr2 O12 2.597(11) .
Pr2 O18 2.613(13) 2_566
Pr2 O19 2.640(13) 2_566
Pr2 C29 2.911(18) 1_656
Pr2 C37 2.98(2) 2_566
Pr2 P3 3.173(5) .
Pr3 O2 2.341(11) 2_676
Pr3 O8 2.427(11) .
Pr3 O11 2.465(11) .
Pr3 O10 2.486(12) 2_675
Pr3 O14 2.508(12) 2_776
Pr3 O24 2.521(14) .
Pr3 O3 2.594(12) .
Pr3 O1 2.606(11) .
Pr3 P1 3.186(5) .
P1 O2 1.505(12) .
P1 O1 1.512(11) .
P1 O3 1.525(12) .
P1 C1 1.814(17) .
P2 O8 1.511(12) .
P2 O6 1.532(12) .
P2 O7 1.544(12) .
P2 C8 1.847(17) .
P3 O11 1.495(12) .
P3 O13 1.516(11) .
P3 O12 1.546(12) .
P3 C15 1.826(19) .
O1 Pr2 2.474(10) 2_676
O2 Pr3 2.341(11) 2_676
O3 Pr1 2.461(11) 2_676
O4 C7 1.22(3) .
O5 C7 1.25(3) .
O5 H5C 0.8540 .
O7 Pr2 2.363(11) 2_676
O9 C14 1.26(2) .
O9 Pr2 2.470(12) 1_554
O10 C14 1.28(2) .
O10 Pr3 2.486(12) 2_675
O12 Pr1 2.363(11) 2_676
O14 C21 1.27(2) .
O14 Pr3 2.508(12) 2_776
O15 C21 1.23(2) .
O15 Pr1 2.476(12) 1_655
O16 C30 1.27(2) .
O17 C30 1.25(2) .
O18 C37 1.25(2) .
O18 Pr2 2.613(13) 2_566
O19 C37 1.25(2) .
O19 Pr2 2.640(13) 2_566
O20 C22 1.26(2) .
O21 C22 1.23(2) .
O22 C29 1.28(2) .
O22 Pr2 2.588(12) 1_454
O23 C29 1.22(2) .
O23 Pr2 2.512(13) 1_454
O24 H24C 0.8613 .
O24 H24A 0.8591 .
O1W H1WA 0.8608 .
O1W H1WB 0.8473 .
O2W H2WB 0.8613 .
O2W H2WA 0.8584 .
O3W H3WA 0.8500 .
O3W H3WB 0.8471 .
O4W H4WA 0.8619 .
O4W H4WB 0.8488 .
O5W H5WA 0.8501 .
O5W H5WB 0.8478 .
O6W H6WA 0.8513 .
O6W H6WB 0.8525 .
O7W H7WA 0.8616 .
O7W H7WB 0.8490 .
N1 C2 1.49(2) .
N1 C1 1.50(2) .
N1 C6 1.51(2) .
N1 H1C 0.9124 .
N2 C13 1.46(2) .
N2 C8 1.47(2) .
N2 C9 1.51(2) .
N2 H2A 0.9021 .
N3 C16 1.46(2) .
N3 C20 1.48(2) .
N3 C15 1.54(2) .
N3 H3C 0.9026 .
C1 H1A 0.9730 .
C1 H1B 0.9701 .
C2 C3 1.52(3) .
C2 H2B 0.9720 .
C2 H2C 0.9658 .
C3 C4 1.59(3) .
C3 H3A 0.9693 .
C3 H3B 0.9719 .
C4 C5 1.53(3) .
C4 C7 1.53(4) .
C4 H4A 0.9708 .
C5 C6 1.52(3) .
C5 H5A 0.9660 .
C5 H5B 0.9719 .
C6 H6A 0.9690 .
C6 H6B 0.9719 .
C8 H8A 0.9699 .
C8 H8B 0.9591 .
C9 C10 1.51(2) .
C9 H9A 0.9622 .
C9 H9B 0.9730 .
C10 C11 1.52(2) .
C10 H10A 0.9595 .
C10 H10B 0.9636 .
C11 C14 1.50(2) .
C11 C12 1.51(2) .
C11 H11A 0.9614 .
C12 C13 1.49(2) .
C12 H12A 0.9731 .
C12 H12B 0.9612 .
C13 H13A 0.9603 .
C13 H13B 0.9626 .
C15 H15A 0.9577 .
C15 H15B 0.9704 .
C16 C17 1.51(2) .
C16 H16A 0.9619 .
C16 H16B 0.9610 .
C17 C18 1.51(2) .
C17 H17A 0.9733 .
C17 H17B 0.9618 .
C18 C21 1.52(3) .
C18 C19 1.54(2) .
C18 H18A 0.9624 .
C19 C20 1.48(2) .
C19 H19A 0.9592 .
C19 H19B 0.9638 .
C20 H20A 0.9731 .
C20 H20B 0.9626 .
C22 C23 1.53(3) .
C23 C24 1.37(2) .
C23 C28 1.42(3) .
C24 C25 1.35(2) .
C24 H24B 0.9646 .
C25 C26 1.42(3) .
C25 H25A 0.9619 .
C26 C27 1.40(2) .
C26 C29 1.46(2) .
C27 C28 1.42(2) .
C27 H27A 0.9653 .
C28 H28A 0.9600 .
C29 Pr2 2.911(18) 1_454
C30 C31 1.50(3) .
C31 C32 1.33(3) .
C31 C36 1.37(3) .
C32 C33 1.35(3) .
C32 H32A 0.9715 .
C33 C34 1.40(2) .
C33 H33A 0.9731 .
C34 C35 1.40(3) .
C34 C37 1.49(3) .
C35 C36 1.38(3) .
C35 H35A 0.9719 .
C36 H36A 0.9725 .
C37 Pr2 2.98(2) 2_566
