#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:30:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008923.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_7008923
loop_
_publ_author_name
'Rohovec, Jan'
'Vojtíšek, Pavel'
'Hermann, Petr'
'Ludvík, Jiří'
'Lukeš, Ivan'
_publ_section_title
;
 Derivative of cyclen with three methylene(phenyl)phosphinic acid
 pendant arms. Synthesis and crystal structures of its lanthanide
 complexes
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              141
_journal_paper_doi               10.1039/a907018d
_journal_year                    2000
_chemical_formula_moiety         '[Ce(H2O)L]2*8H2O*2MeOH '
_chemical_formula_sum            'C32 H60 Ce N4 O13 P3'
_chemical_formula_weight         941.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Patterson + Fourier'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.194(3)
_cell_length_b                   19.990(4)
_cell_length_c                   15.534(3)
_cell_measurement_reflns_used    4926
_cell_measurement_temperature    170(1)
_cell_measurement_theta_max      21.9
_cell_measurement_theta_min      1.8
_cell_volume                     3913.6(15)
_computing_cell_refinement       'KUMA program packet'
_computing_data_collection       'KUMA program packet'
_computing_data_reduction        'KUMA program packet'
_computing_molecular_graphics    'PLATON-92 (Spek, 1992)'
_computing_publication_material  WORD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      170(1)
_diffrn_detector_area_resol_mean '16.7 pixels/mm  '
_diffrn_measured_fraction_theta_full 0.790
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_device_type  'KUMA (Poland) '
_diffrn_measurement_method       '.omega.-scan  (0.5.degree.) '
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28519
_diffrn_reflns_theta_full        30.67
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        --
_diffrn_standards_interval_count --
_diffrn_standards_interval_time  --
_diffrn_standards_number         --
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  --
_exptl_absorpt_correction_T_min  --
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         4.514
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.297
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         9815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          9.527
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1031P)²+17.4923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.2029
_reflns_number_gt                7669
_reflns_number_total             9815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907018d.txt
_cod_data_source_block           ct13e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '--' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1031P)^2^+17.4923P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1031P)^2^+17.4923P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3913.6(14)
_cod_original_sg_symbol_H-M      'P2(1)/c  (no. 14)'
_cod_database_code               7008923
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce 0.66963(2) 0.611976(14) 0.030845(19) 0.02401(13) Uani 1 d . . .
P1 P 0.90732(11) 0.65166(7) 0.19869(9) 0.0281(3) Uani 1 d . . .
P2 P 0.57465(11) 0.77666(7) 0.06075(10) 0.0288(3) Uani 1 d . . .
P3 P 0.40710(10) 0.56560(7) -0.07861(9) 0.0245(3) Uani 1 d . . .
O11 O 0.8237(3) 0.5991(2) 0.1579(3) 0.0306(8) Uani 1 d . . .
O12 O 0.8920(3) 0.6947(2) 0.2734(3) 0.0353(9) Uani 1 d . . .
O21 O 0.6382(3) 0.71600(19) 0.1056(3) 0.0298(8) Uani 1 d . . .
O22 O 0.6243(3) 0.8440(2) 0.0875(3) 0.0357(9) Uani 1 d . . .
O31 O 0.4766(3) 0.61332(17) -0.0117(3) 0.0251(7) Uani 1 d . . .
O32 O 0.3714(3) 0.50312(19) -0.0415(3) 0.0287(8) Uani 1 d . . .
N1 N 0.8557(3) 0.6776(2) 0.0162(3) 0.0285(9) Uani 1 d . . .
N2 N 0.6356(3) 0.7246(2) -0.0801(3) 0.0275(9) Uani 1 d . . .
N3 N 0.5701(3) 0.5856(2) -0.1519(3) 0.0279(9) Uani 1 d . . .
N4 N 0.7910(4) 0.5384(2) -0.0532(3) 0.0288(9) Uani 1 d . . .
C1 C 0.8313(4) 0.7297(3) -0.0546(4) 0.0304(11) Uani 1 d . . .
H011 H 0.8235 0.7088 -0.1126 0.036 Uiso 1 calc R . .
H012 H 0.8904 0.7607 -0.0431 0.036 Uiso 1 calc R . .
C2 C 0.7301(4) 0.7686(3) -0.0590(4) 0.0325(11) Uani 1 d . . .
H021 H 0.7384 0.7904 -0.0015 0.039 Uiso 1 calc R . .
H022 H 0.7194 0.8030 -0.1047 0.039 Uiso 1 calc R . .
C3 C 0.6042(4) 0.7062(3) -0.1766(4) 0.0297(11) Uani 1 d . . .
H031 H 0.6672 0.6941 -0.1930 0.036 Uiso 1 calc R . .
H032 H 0.5729 0.7450 -0.2121 0.036 Uiso 1 calc R . .
C4 C 0.5264(4) 0.6491(3) -0.2002(4) 0.0305(11) Uani 1 d . . .
H041 H 0.4626 0.6614 -0.1851 0.037 Uiso 1 calc R . .
H042 H 0.5069 0.6413 -0.2647 0.037 Uiso 1 calc R . .
C5 C 0.6416(4) 0.5531(3) -0.1967(4) 0.0311(11) Uani 1 d . . .
H051 H 0.6816 0.5871 -0.2171 0.037 Uiso 1 calc R . .
H052 H 0.5995 0.5288 -0.2491 0.037 Uiso 1 calc R . .
C6 C 0.7185(4) 0.5049(3) -0.1334(4) 0.0312(11) Uani 1 d . . .
H061 H 0.6780 0.4709 -0.1133 0.037 Uiso 1 calc R . .
H062 H 0.7606 0.4825 -0.1665 0.037 Uiso 1 calc R . .
C7 C 0.8693(4) 0.5797(3) -0.0801(4) 0.0309(11) Uani 1 d . . .
H071 H 0.8332 0.6054 -0.1333 0.037 Uiso 1 calc R . .
H072 H 0.9202 0.5506 -0.0956 0.037 Uiso 1 calc R . .
C8 C 0.9280(4) 0.6272(3) -0.0051(4) 0.0289(11) Uani 1 d . . .
H081 H 0.9618 0.6015 0.0487 0.035 Uiso 1 calc R . .
H082 H 0.9832 0.6502 -0.0231 0.035 Uiso 1 calc R . .
C10 C 0.9087(4) 0.7072(3) 0.1055(4) 0.0302(11) Uani 1 d . . .
H101 H 0.8735 0.7487 0.1116 0.036 Uiso 1 calc R . .
H102 H 0.9817 0.7176 0.1092 0.036 Uiso 1 calc R . .
C11 C 1.0332(5) 0.6086(3) 0.2421(4) 0.0292(11) Uani 1 d . . .
C12 C 1.0333(5) 0.5395(3) 0.2561(4) 0.0369(12) Uani 1 d . . .
H12 H 0.9707 0.5153 0.2338 0.044 Uiso 1 calc R . .
C13 C 1.1264(6) 0.5064(4) 0.3033(4) 0.0449(15) Uani 1 d . . .
H13 H 1.1260 0.4605 0.3127 0.054 Uiso 1 calc R . .
C14 C 1.2191(5) 0.5425(4) 0.3359(5) 0.0502(17) Uani 1 d . . .
H14 H 1.2810 0.5210 0.3686 0.060 Uiso 1 calc R . .
C15 C 1.2205(5) 0.6109(4) 0.3201(5) 0.0439(17) Uani 1 d . . .
H15 H 1.2836 0.6347 0.3410 0.053 Uiso 1 calc R . .
C16 C 1.1280(5) 0.6439(3) 0.2733(4) 0.0386(13) Uani 1 d . . .
H16 H 1.1294 0.6896 0.2627 0.046 Uiso 1 calc R . .
C20 C 0.5470(4) 0.7619(3) -0.0607(4) 0.0290(10) Uani 1 d . . .
H201 H 0.4818 0.7366 -0.0827 0.035 Uiso 1 calc R . .
H202 H 0.5372 0.8045 -0.0921 0.035 Uiso 1 calc R . .
C21 C 0.4470(4) 0.7761(3) 0.0812(4) 0.0342(12) Uani 1 d . . .
C22 C 0.4125(5) 0.7213(3) 0.1215(4) 0.0393(13) Uani 1 d . . .
H22 H 0.4535 0.6827 0.1349 0.047 Uiso 1 calc R . .
C23 C 0.3157(6) 0.7253(4) 0.1412(5) 0.0511(17) Uani 1 d . . .
H23 H 0.2928 0.6895 0.1690 0.061 Uiso 1 calc R . .
C24 C 0.2538(6) 0.7825(5) 0.1196(6) 0.059(2) Uani 1 d . . .
H24 H 0.1893 0.7846 0.1324 0.071 Uiso 1 calc R . .
C25 C 0.2868(6) 0.8359(4) 0.0795(6) 0.057(2) Uani 1 d . . .
H25 H 0.2447 0.8741 0.0661 0.068 Uiso 1 calc R . .
C26 C 0.3828(5) 0.8341(4) 0.0585(5) 0.0456(15) Uani 1 d . . .
H26 H 0.4041 0.8701 0.0302 0.055 Uiso 1 calc R . .
C30 C 0.4809(4) 0.5396(3) -0.1564(4) 0.0297(11) Uani 1 d . . .
H301 H 0.5081 0.4947 -0.1411 0.036 Uiso 1 calc R . .
H302 H 0.4333 0.5388 -0.2174 0.036 Uiso 1 calc R . .
C31 C 0.2868(4) 0.6096(3) -0.1393(4) 0.0274(11) Uani 1 d . . .
C32 C 0.2182(5) 0.5821(3) -0.2183(4) 0.0383(13) Uani 1 d . . .
H32 H 0.2389 0.5456 -0.2461 0.046 Uiso 1 calc R . .
C33 C 0.1180(5) 0.6110(3) -0.2541(5) 0.0428(17) Uani 1 d . . .
H33 H 0.0719 0.5938 -0.3069 0.051 Uiso 1 calc R . .
C34 C 0.0871(5) 0.6641(4) -0.2124(5) 0.0486(18) Uani 1 d . . .
H34 H 0.0191 0.6815 -0.2359 0.058 Uiso 1 calc R . .
C35 C 0.1547(5) 0.6921(4) -0.1363(5) 0.0461(16) Uani 1 d . . .
H35 H 0.1334 0.7288 -0.1092 0.055 Uiso 1 calc R . .
C36 C 0.2560(5) 0.6649(3) -0.1002(4) 0.0349(12) Uani 1 d . . .
H36 H 0.3030 0.6842 -0.0494 0.042 Uiso 1 calc R . .
C40 C 0.8494(5) 0.4845(3) 0.0083(4) 0.0339(12) Uani 1 d . . .
H401 H 0.7998 0.4573 0.0270 0.051 Uiso 1 calc R . .
H402 H 0.8987 0.5044 0.0603 0.051 Uiso 1 calc R . .
H403 H 0.8873 0.4573 -0.0227 0.051 Uiso 1 calc R . .
O99 O 0.6248(4) 0.6050(2) 0.1994(4) 0.0449(18) Uani 1.00(2) d . . .
O98 O 0.5714(8) 0.9541(4) -0.0257(7) 0.119(5) Uani 1.00(3) d . . .
O96 O 0.8154(4) 0.6714(2) -0.2731(3) 0.0452(17) Uani 1.000(18) d . . .
OW1 O 0.7182(7) 0.5359(4) 0.3583(5) 0.090(4) Uani 0.95(2) d P . .
OW2 O 0.5385(7) 0.0967(4) 0.2063(6) 0.056(3) Uani 0.67(2) d P . .
OM1 O 0.1002(6) 0.3901(3) 0.5849(5) 0.052(2) Uani 0.840(18) d P . .
CM1 C -0.0051(11) 0.3954(6) 0.5274(7) 0.073(4) Uani 0.840(18) d P . .
QN N 0.7131 0.6315 -0.0673 0.050 Uiso 0.00 d P . .
QO O 0.6343 0.6063 0.0733 0.050 Uiso 0.00 d P . .
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
_geom_angle_publ_flag
QO Ce QN 167.71(3) . . ?
QO Ce O32 70.00(9) . 3_665 ?
QN Ce O32 113.56(9) . 3_665 ?
QO Ce O11 83.24(10) . . ?
QN Ce O11 108.19(10) . . ?
O32 Ce O11 89.63(13) 3_665 . ?
QO Ce O31 59.02(9) . . ?
QN Ce O31 109.46(9) . . ?
O32 Ce O31 77.80(12) 3_665 . ?
O11 Ce O31 142.26(13) . . ?
QO Ce O21 64.92(9) . . ?
QN Ce O21 110.48(9) . . ?
O32 Ce O21 134.92(13) 3_665 . ?
O11 Ce O21 85.59(13) . . ?
O31 Ce O21 79.11(12) . . ?
QO Ce N4 139.35(10) . . ?
QN Ce N4 49.53(10) . . ?
O32 Ce N4 72.20(13) 3_665 . ?
O11 Ce N4 82.11(14) . . ?
O31 Ce N4 125.60(13) . . ?
O21 Ce N4 150.20(13) . . ?
QO Ce N2 121.27(9) . . ?
QN Ce N2 48.92(9) . . ?
O32 Ce N2 145.53(13) 3_665 . ?
O11 Ce N2 122.62(13) . . ?
O31 Ce N2 81.90(13) . . ?
O21 Ce N2 66.02(13) . . ?
N4 Ce N2 98.45(13) . . ?
QO Ce N3 121.20(9) . . ?
QN Ce N3 50.40(9) . . ?
O32 Ce N3 80.83(13) 3_665 . ?
O11 Ce N3 147.65(14) . . ?
O31 Ce N3 65.66(13) . . ?
O21 Ce N3 122.65(13) . . ?
N4 Ce N3 65.53(13) . . ?
N2 Ce N3 65.43(14) . . ?
QO Ce N1 138.10(10) . . ?
QN Ce N1 48.93(9) . . ?
O32 Ce N1 131.98(13) 3_665 . ?
O11 Ce N1 64.79(13) . . ?
O31 Ce N1 146.03(12) . . ?
O21 Ce N1 85.35(13) . . ?
N4 Ce N1 64.85(14) . . ?
N2 Ce N1 64.17(13) . . ?
N3 Ce N1 99.32(13) . . ?
QO Ce O99 18.16(11) . . ?
QN Ce O99 168.45(10) . . ?
O32 Ce O99 77.06(13) 3_665 . ?
O11 Ce O99 66.04(15) . . ?
O31 Ce O99 76.44(14) . . ?
O21 Ce O99 60.10(13) . . ?
N4 Ce O99 135.43(14) . . ?
N2 Ce O99 124.57(13) . . ?
N3 Ce O99 139.29(14) . . ?
N1 Ce O99 120.87(14) . . ?
O12 P1 O11 118.0(2) . . ?
O12 P1 C11 107.5(2) . . ?
O11 P1 C11 107.4(2) . . ?
O12 P1 C10 107.4(3) . . ?
O11 P1 C10 105.4(2) . . ?
C11 P1 C10 111.1(3) . . ?
O22 P2 O21 116.8(2) . . ?
O22 P2 C21 108.1(3) . . ?
O21 P2 C21 109.4(3) . . ?
O22 P2 C20 111.5(3) . . ?
O21 P2 C20 105.0(2) . . ?
C21 P2 C20 105.5(3) . . ?
O31 P3 O32 117.1(2) . . ?
O31 P3 C31 108.2(2) . . ?
O32 P3 C31 106.0(2) . . ?
O31 P3 C30 107.4(2) . . ?
O32 P3 C30 107.7(2) . . ?
C31 P3 C30 110.3(3) . . ?
P1 O11 Ce 127.2(2) . . ?
P2 O21 Ce 126.9(2) . . ?
P3 O31 Ce 123.7(2) . . ?
P3 O32 Ce 158.4(2) . 3_665 ?
C1 N1 C10 110.8(4) . . ?
C1 N1 C8 108.9(4) . . ?
C10 N1 C8 108.8(4) . . ?
C1 N1 Ce 112.4(3) . . ?
C10 N1 Ce 106.7(3) . . ?
C8 N1 Ce 109.2(3) . . ?
C3 N2 C2 109.7(4) . . ?
C3 N2 C20 109.1(4) . . ?
C2 N2 C20 108.4(4) . . ?
C3 N2 Ce 111.8(3) . . ?
C2 N2 Ce 111.8(3) . . ?
C20 N2 Ce 105.7(3) . . ?
C5 N3 C30 108.3(4) . . ?
C5 N3 C4 110.0(4) . . ?
C30 N3 C4 108.7(4) . . ?
C5 N3 Ce 112.7(3) . . ?
C30 N3 Ce 107.0(3) . . ?
C4 N3 Ce 110.1(3) . . ?
C7 N4 C6 110.2(4) . . ?
C7 N4 C40 108.2(4) . . ?
C6 N4 C40 107.1(4) . . ?
C7 N4 Ce 112.8(3) . . ?
C6 N4 Ce 108.4(3) . . ?
C40 N4 Ce 110.0(3) . . ?
N1 C1 C2 112.7(4) . . ?
N1 C1 H011 109.1 . . ?
C2 C1 H011 109.1 . . ?
N1 C1 H012 109.1 . . ?
C2 C1 H012 109.1 . . ?
H011 C1 H012 107.8 . . ?
N2 C2 C1 112.0(5) . . ?
N2 C2 H021 109.2 . . ?
C1 C2 H021 109.2 . . ?
N2 C2 H022 109.2 . . ?
C1 C2 H022 109.2 . . ?
H021 C2 H022 107.9 . . ?
N2 C3 C4 113.7(4) . . ?
N2 C3 H031 108.8 . . ?
C4 C3 H031 108.8 . . ?
N2 C3 H032 108.8 . . ?
C4 C3 H032 108.8 . . ?
H031 C3 H032 107.7 . . ?
N3 C4 C3 112.7(4) . . ?
N3 C4 H041 109.0 . . ?
C3 C4 H041 109.0 . . ?
N3 C4 H042 109.0 . . ?
C3 C4 H042 109.0 . . ?
H041 C4 H042 107.8 . . ?
N3 C5 C6 111.7(4) . . ?
N3 C5 H051 109.3 . . ?
C6 C5 H051 109.3 . . ?
N3 C5 H052 109.3 . . ?
C6 C5 H052 109.3 . . ?
H051 C5 H052 107.9 . . ?
N4 C6 C5 113.3(5) . . ?
N4 C6 H061 108.9 . . ?
C5 C6 H061 108.9 . . ?
N4 C6 H062 108.9 . . ?
C5 C6 H062 108.9 . . ?
H061 C6 H062 107.7 . . ?
N4 C7 C8 111.8(4) . . ?
N4 C7 H071 109.3 . . ?
C8 C7 H071 109.3 . . ?
N4 C7 H072 109.3 . . ?
C8 C7 H072 109.3 . . ?
H071 C7 H072 107.9 . . ?
N1 C8 C7 112.1(4) . . ?
N1 C8 H081 109.2 . . ?
C7 C8 H081 109.2 . . ?
N1 C8 H082 109.2 . . ?
C7 C8 H082 109.2 . . ?
H081 C8 H082 107.9 . . ?
N1 C10 P1 112.8(4) . . ?
N1 C10 H101 109.0 . . ?
P1 C10 H101 109.0 . . ?
N1 C10 H102 109.0 . . ?
P1 C10 H102 109.0 . . ?
H101 C10 H102 107.8 . . ?
C16 C11 C12 119.2(6) . . ?
C16 C11 P1 121.3(4) . . ?
C12 C11 P1 119.0(4) . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.4(7) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.4(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 120.1(6) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
N2 C20 P2 111.0(3) . . ?
N2 C20 H201 109.4 . . ?
P2 C20 H201 109.4 . . ?
N2 C20 H202 109.4 . . ?
P2 C20 H202 109.4 . . ?
H201 C20 H202 108.0 . . ?
C22 C21 C26 120.1(6) . . ?
C22 C21 P2 121.7(5) . . ?
C26 C21 P2 118.1(5) . . ?
C21 C22 C23 119.3(6) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.2(7) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.1(7) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 118.6(7) . . ?
C25 C26 H26 120.7 . . ?
C21 C26 H26 120.7 . . ?
N3 C30 P3 111.2(4) . . ?
N3 C30 H301 109.4 . . ?
P3 C30 H301 109.4 . . ?
N3 C30 H302 109.4 . . ?
P3 C30 H302 109.4 . . ?
H301 C30 H302 108.0 . . ?
C36 C31 C32 120.1(5) . . ?
C36 C31 P3 119.0(4) . . ?
C32 C31 P3 120.2(4) . . ?
C33 C32 C31 118.4(6) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C34 C33 C32 120.8(7) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 121.0(6) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 119.2(7) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 120.4(6) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
N4 C40 H401 109.5 . . ?
N4 C40 H402 109.5 . . ?
H401 C40 H402 109.5 . . ?
N4 C40 H403 109.5 . . ?
H401 C40 H403 109.5 . . ?
H402 C40 H403 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce QO 0.9207(4) . ?
Ce QN 1.8225(5) . ?
Ce O32 2.380(4) 3_665 ?
Ce O11 2.392(4) . ?
Ce O31 2.434(4) . ?
Ce O21 2.476(4) . ?
Ce N4 2.769(5) . ?
Ce N2 2.789(5) . ?
Ce N3 2.802(5) . ?
Ce N1 2.851(5) . ?
Ce O99 2.854(5) . ?
P1 O12 1.506(4) . ?
P1 O11 1.520(4) . ?
P1 C11 1.814(6) . ?
P1 C10 1.828(6) . ?
P2 O22 1.501(4) . ?
P2 O21 1.521(4) . ?
P2 C21 1.805(6) . ?
P2 C20 1.836(6) . ?
P3 O31 1.506(4) . ?
P3 O32 1.509(4) . ?
P3 C31 1.815(5) . ?
P3 C30 1.837(5) . ?
O32 Ce 2.380(4) 3_665 ?
N1 C1 1.479(7) . ?
N1 C10 1.481(7) . ?
N1 C8 1.490(7) . ?
N2 C3 1.478(7) . ?
N2 C2 1.481(7) . ?
N2 C20 1.492(7) . ?
N3 C5 1.478(7) . ?
N3 C30 1.479(7) . ?
N3 C4 1.500(7) . ?
N4 C7 1.476(7) . ?
N4 C6 1.487(7) . ?
N4 C40 1.493(7) . ?
C1 C2 1.529(8) . ?
C1 H011 0.9700 . ?
C1 H012 0.9700 . ?
C2 H021 0.9700 . ?
C2 H022 0.9700 . ?
C3 C4 1.506(8) . ?
C3 H031 0.9700 . ?
C3 H032 0.9700 . ?
C4 H041 0.9700 . ?
C4 H042 0.9700 . ?
C5 C6 1.528(8) . ?
C5 H051 0.9700 . ?
C5 H052 0.9700 . ?
C6 H061 0.9700 . ?
C6 H062 0.9700 . ?
C7 C8 1.526(8) . ?
C7 H071 0.9700 . ?
C7 H072 0.9700 . ?
C8 H081 0.9700 . ?
C8 H082 0.9700 . ?
C10 H101 0.9700 . ?
C10 H102 0.9700 . ?
C11 C16 1.392(8) . ?
C11 C12 1.400(8) . ?
C12 C13 1.397(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C20 H201 0.9700 . ?
C20 H202 0.9700 . ?
C21 C22 1.402(9) . ?
C21 C26 1.416(9) . ?
C22 C23 1.403(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C30 H301 0.9700 . ?
C30 H302 0.9700 . ?
C31 C36 1.381(8) . ?
C31 C32 1.402(8) . ?
C32 C33 1.398(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.368(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.398(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C40 H401 0.9600 . ?
C40 H402 0.9600 . ?
C40 H403 0.9600 . ?
OM1 CM1 1.416(14) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12 P1 O11 Ce 91.2(3) . . . . ?
C11 P1 O11 Ce -147.1(3) . . . . ?
C10 P1 O11 Ce -28.6(3) . . . . ?
QO Ce O11 P1 -113.5(3) . . . . ?
QN Ce O11 P1 61.8(3) . . . . ?
O32 Ce O11 P1 176.6(3) 3_665 . . . ?
O31 Ce O11 P1 -114.2(3) . . . . ?
O21 Ce O11 P1 -48.3(3) . . . . ?
N4 Ce O11 P1 104.5(3) . . . . ?
N2 Ce O11 P1 9.5(4) . . . . ?
N3 Ce O11 P1 104.5(3) . . . . ?
N1 Ce O11 P1 38.6(3) . . . . ?
O99 Ce O11 P1 -107.5(3) . . . . ?
O22 P2 O21 Ce -133.6(3) . . . . ?
C21 P2 O21 Ce 103.3(3) . . . . ?
C20 P2 O21 Ce -9.5(3) . . . . ?
QO Ce O21 P2 -119.2(3) . . . . ?
QN Ce O21 P2 48.4(3) . . . . ?
O32 Ce O21 P2 -118.8(3) 3_665 . . . ?
O11 Ce O21 P2 156.2(3) . . . . ?
O31 Ce O21 P2 -58.5(3) . . . . ?
N4 Ce O21 P2 90.5(4) . . . . ?
N2 Ce O21 P2 27.4(2) . . . . ?
N3 Ce O21 P2 -6.9(3) . . . . ?
N1 Ce O21 P2 91.2(3) . . . . ?
O99 Ce O21 P2 -139.0(3) . . . . ?
O32 P3 O31 Ce 94.2(3) . . . . ?
C31 P3 O31 Ce -146.2(2) . . . . ?
C30 P3 O31 Ce -27.1(3) . . . . ?
QO Ce O31 P3 -121.1(3) . . . . ?
QN Ce O31 P3 63.7(2) . . . . ?
O32 Ce O31 P3 -47.3(2) 3_665 . . . ?
O11 Ce O31 P3 -120.4(3) . . . . ?
O21 Ce O31 P3 171.7(3) . . . . ?
N4 Ce O31 P3 10.1(3) . . . . ?
N2 Ce O31 P3 104.7(3) . . . . ?
N3 Ce O31 P3 38.1(2) . . . . ?
N1 Ce O31 P3 107.4(3) . . . . ?
O99 Ce O31 P3 -126.7(3) . . . . ?
O31 P3 O32 Ce -138.4(6) . . . 3_665 ?
C31 P3 O32 Ce 100.8(6) . . . 3_665 ?
C30 P3 O32 Ce -17.3(7) . . . 3_665 ?
QO Ce N1 C1 -118.1(3) . . . . ?
QN Ce N1 C1 47.6(3) . . . . ?
O32 Ce N1 C1 133.6(3) 3_665 . . . ?
O11 Ce N1 C1 -162.1(4) . . . . ?
O31 Ce N1 C1 -12.2(5) . . . . ?
O21 Ce N1 C1 -74.8(4) . . . . ?
N4 Ce N1 C1 104.8(4) . . . . ?
N2 Ce N1 C1 -9.2(3) . . . . ?
N3 Ce N1 C1 47.6(4) . . . . ?
O99 Ce N1 C1 -125.7(3) . . . . ?
QO Ce N1 C10 3.4(4) . . . . ?
QN Ce N1 C10 169.2(4) . . . . ?
O32 Ce N1 C10 -104.8(3) 3_665 . . . ?
O11 Ce N1 C10 -40.5(3) . . . . ?
O31 Ce N1 C10 109.4(3) . . . . ?
O21 Ce N1 C10 46.8(3) . . . . ?
N4 Ce N1 C10 -133.6(4) . . . . ?
N2 Ce N1 C10 112.3(3) . . . . ?
N3 Ce N1 C10 169.1(3) . . . . ?
O99 Ce N1 C10 -4.1(4) . . . . ?
QO Ce N1 C8 120.9(3) . . . . ?
QN Ce N1 C8 -73.4(3) . . . . ?
O32 Ce N1 C8 12.6(4) 3_665 . . . ?
O11 Ce N1 C8 76.9(3) . . . . ?
O31 Ce N1 C8 -133.2(3) . . . . ?
O21 Ce N1 C8 164.2(3) . . . . ?
N4 Ce N1 C8 -16.2(3) . . . . ?
N2 Ce N1 C8 -130.2(3) . . . . ?
N3 Ce N1 C8 -73.4(3) . . . . ?
O99 Ce N1 C8 113.3(3) . . . . ?
QO Ce N2 C3 -124.9(3) . . . . ?
QN Ce N2 C3 45.9(3) . . . . ?
O32 Ce N2 C3 -24.6(4) 3_665 . . . ?
O11 Ce N2 C3 132.1(3) . . . . ?
O31 Ce N2 C3 -78.9(3) . . . . ?
O21 Ce N2 C3 -160.5(4) . . . . ?
N4 Ce N2 C3 46.1(3) . . . . ?
N3 Ce N2 C3 -12.0(3) . . . . ?
N1 Ce N2 C3 102.8(3) . . . . ?
O99 Ce N2 C3 -146.2(3) . . . . ?
QO Ce N2 C2 111.6(3) . . . . ?
QN Ce N2 C2 -77.6(3) . . . . ?
O32 Ce N2 C2 -148.1(3) 3_665 . . . ?
O11 Ce N2 C2 8.6(4) . . . . ?
O31 Ce N2 C2 157.6(4) . . . . ?
O21 Ce N2 C2 76.0(3) . . . . ?
N4 Ce N2 C2 -77.4(3) . . . . ?
N3 Ce N2 C2 -135.5(4) . . . . ?
N1 Ce N2 C2 -20.7(3) . . . . ?
O99 Ce N2 C2 90.3(4) . . . . ?
QO Ce N2 C20 -6.2(3) . . . . ?
QN Ce N2 C20 164.6(4) . . . . ?
O32 Ce N2 C20 94.1(4) 3_665 . . . ?
O11 Ce N2 C20 -109.2(3) . . . . ?
O31 Ce N2 C20 39.8(3) . . . . ?
O21 Ce N2 C20 -41.8(3) . . . . ?
N4 Ce N2 C20 164.8(3) . . . . ?
N3 Ce N2 C20 106.7(3) . . . . ?
N1 Ce N2 C20 -138.5(3) . . . . ?
O99 Ce N2 C20 -27.5(4) . . . . ?
QO Ce N3 C5 -140.9(3) . . . . ?
QN Ce N3 C5 50.2(3) . . . . ?
O32 Ce N3 C5 -81.1(4) 3_665 . . . ?
O11 Ce N3 C5 -6.6(5) . . . . ?
O31 Ce N3 C5 -161.7(4) . . . . ?
O21 Ce N3 C5 140.7(3) . . . . ?
N4 Ce N3 C5 -6.5(3) . . . . ?
N2 Ce N3 C5 106.2(4) . . . . ?
N1 Ce N3 C5 50.2(4) . . . . ?
O99 Ce N3 C5 -138.7(3) . . . . ?
QO Ce N3 C30 -22.0(3) . . . . ?
QN Ce N3 C30 169.1(4) . . . . ?
O32 Ce N3 C30 37.9(3) 3_665 . . . ?
O11 Ce N3 C30 112.4(3) . . . . ?
O31 Ce N3 C30 -42.8(3) . . . . ?
O21 Ce N3 C30 -100.4(3) . . . . ?
N4 Ce N3 C30 112.4(3) . . . . ?
N2 Ce N3 C30 -134.9(3) . . . . ?
N1 Ce N3 C30 169.2(3) . . . . ?
O99 Ce N3 C30 -19.8(4) . . . . ?
QO Ce N3 C4 96.0(3) . . . . ?
QN Ce N3 C4 -73.0(3) . . . . ?
O32 Ce N3 C4 155.8(3) 3_665 . . . ?
O11 Ce N3 C4 -129.7(3) . . . . ?
O31 Ce N3 C4 75.1(3) . . . . ?
O21 Ce N3 C4 17.5(4) . . . . ?
N4 Ce N3 C4 -129.7(3) . . . . ?
N2 Ce N3 C4 -17.0(3) . . . . ?
N1 Ce N3 C4 -72.9(3) . . . . ?
O99 Ce N3 C4 98.2(4) . . . . ?
QO Ce N4 C7 -150.6(3) . . . . ?
QN Ce N4 C7 41.5(3) . . . . ?
O32 Ce N4 C7 -172.8(4) 3_665 . . . ?
O11 Ce N4 C7 -80.7(4) . . . . ?
O31 Ce N4 C7 127.4(3) . . . . ?
O21 Ce N4 C7 -14.1(5) . . . . ?
N2 Ce N4 C7 41.3(4) . . . . ?
N3 Ce N4 C7 99.3(4) . . . . ?
N1 Ce N4 C7 -14.9(3) . . . . ?
O99 Ce N4 C7 -124.2(4) . . . . ?
QO Ce N4 C6 87.1(4) . . . . ?
QN Ce N4 C6 -80.8(3) . . . . ?
O32 Ce N4 C6 64.8(3) 3_665 . . . ?
O11 Ce N4 C6 157.0(4) . . . . ?
O31 Ce N4 C6 5.0(4) . . . . ?
O21 Ce N4 C6 -136.5(3) . . . . ?
N2 Ce N4 C6 -81.0(3) . . . . ?
N3 Ce N4 C6 -23.0(3) . . . . ?
N1 Ce N4 C6 -137.2(4) . . . . ?
O99 Ce N4 C6 113.5(4) . . . . ?
QO Ce N4 C40 -29.6(4) . . . . ?
QN Ce N4 C40 162.4(4) . . . . ?
O32 Ce N4 C40 -51.9(3) 3_665 . . . ?
O11 Ce N4 C40 40.2(3) . . . . ?
O31 Ce N4 C40 -111.7(3) . . . . ?
O21 Ce N4 C40 106.8(4) . . . . ?
N2 Ce N4 C40 162.2(3) . . . . ?
N3 Ce N4 C40 -139.8(4) . . . . ?
N1 Ce N4 C40 106.0(4) . . . . ?
O99 Ce N4 C40 -3.3(4) . . . . ?
C10 N1 C1 C2 -81.1(5) . . . . ?
C8 N1 C1 C2 159.4(5) . . . . ?
Ce N1 C1 C2 38.2(5) . . . . ?
C3 N2 C2 C1 -74.8(6) . . . . ?
C20 N2 C2 C1 166.0(4) . . . . ?
Ce N2 C2 C1 49.8(5) . . . . ?
N1 C1 C2 N2 -61.1(6) . . . . ?
C2 N2 C3 C4 166.1(5) . . . . ?
C20 N2 C3 C4 -75.2(6) . . . . ?
Ce N2 C3 C4 41.5(5) . . . . ?
C5 N3 C4 C3 -78.9(5) . . . . ?
C30 N3 C4 C3 162.8(4) . . . . ?
Ce N3 C4 C3 45.9(5) . . . . ?
N2 C3 C4 N3 -61.5(6) . . . . ?
C30 N3 C5 C6 -82.8(5) . . . . ?
C4 N3 C5 C6 158.6(4) . . . . ?
Ce N3 C5 C6 35.4(5) . . . . ?
C7 N4 C6 C5 -70.8(6) . . . . ?
C40 N4 C6 C5 171.8(4) . . . . ?
Ce N4 C6 C5 53.1(5) . . . . ?
N3 C5 C6 N4 -62.3(6) . . . . ?
C6 N4 C7 C8 166.7(5) . . . . ?
C40 N4 C7 C8 -76.5(6) . . . . ?
Ce N4 C7 C8 45.4(5) . . . . ?
C1 N1 C8 C7 -76.7(6) . . . . ?
C10 N1 C8 C7 162.5(4) . . . . ?
Ce N1 C8 C7 46.3(5) . . . . ?
N4 C7 C8 N1 -64.4(6) . . . . ?
C1 N1 C10 P1 163.8(4) . . . . ?
C8 N1 C10 P1 -76.6(5) . . . . ?
Ce N1 C10 P1 41.2(4) . . . . ?
O12 P1 C10 N1 -142.9(4) . . . . ?
O11 P1 C10 N1 -16.2(4) . . . . ?
C11 P1 C10 N1 99.8(4) . . . . ?
O12 P1 C11 C16 -60.4(6) . . . . ?
O11 P1 C11 C16 171.6(5) . . . . ?
C10 P1 C11 C16 56.8(6) . . . . ?
O12 P1 C11 C12 110.6(5) . . . . ?
O11 P1 C11 C12 -17.4(5) . . . . ?
C10 P1 C11 C12 -132.2(5) . . . . ?
C16 C11 C12 C13 2.1(9) . . . . ?
P1 C11 C12 C13 -169.1(5) . . . . ?
C11 C12 C13 C14 -0.3(10) . . . . ?
C12 C13 C14 C15 -1.5(10) . . . . ?
C13 C14 C15 C16 1.6(11) . . . . ?
C14 C15 C16 C11 0.2(10) . . . . ?
C12 C11 C16 C15 -2.0(9) . . . . ?
P1 C11 C16 C15 169.0(5) . . . . ?
C3 N2 C20 P2 172.7(4) . . . . ?
C2 N2 C20 P2 -67.8(5) . . . . ?
Ce N2 C20 P2 52.3(4) . . . . ?
O22 P2 C20 N2 94.6(4) . . . . ?
O21 P2 C20 N2 -32.8(4) . . . . ?
C21 P2 C20 N2 -148.3(4) . . . . ?
O22 P2 C21 C22 -136.5(5) . . . . ?
O21 P2 C21 C22 -8.3(6) . . . . ?
C20 P2 C21 C22 104.1(5) . . . . ?
O22 P2 C21 C26 41.2(6) . . . . ?
O21 P2 C21 C26 169.4(5) . . . . ?
C20 P2 C21 C26 -78.2(5) . . . . ?
C26 C21 C22 C23 -1.9(9) . . . . ?
P2 C21 C22 C23 175.8(5) . . . . ?
C21 C22 C23 C24 1.2(11) . . . . ?
C22 C23 C24 C25 -0.7(13) . . . . ?
C23 C24 C25 C26 0.7(13) . . . . ?
C24 C25 C26 C21 -1.3(12) . . . . ?
C22 C21 C26 C25 1.9(10) . . . . ?
P2 C21 C26 C25 -175.8(6) . . . . ?
C5 N3 C30 P3 165.5(4) . . . . ?
C4 N3 C30 P3 -75.1(5) . . . . ?
Ce N3 C30 P3 43.7(4) . . . . ?
O31 P3 C30 N3 -17.3(4) . . . . ?
O32 P3 C30 N3 -144.3(4) . . . . ?
C31 P3 C30 N3 100.5(4) . . . . ?
O31 P3 C31 C36 -23.0(5) . . . . ?
O32 P3 C31 C36 103.5(5) . . . . ?
C30 P3 C31 C36 -140.2(5) . . . . ?
O31 P3 C31 C32 166.4(5) . . . . ?
O32 P3 C31 C32 -67.2(5) . . . . ?
C30 P3 C31 C32 49.1(5) . . . . ?
C36 C31 C32 C33 -1.8(9) . . . . ?
P3 C31 C32 C33 168.8(5) . . . . ?
C31 C32 C33 C34 -1.0(9) . . . . ?
C32 C33 C34 C35 2.5(10) . . . . ?
C33 C34 C35 C36 -1.3(10) . . . . ?
C32 C31 C36 C35 3.0(9) . . . . ?
P3 C31 C36 C35 -167.7(5) . . . . ?
C34 C35 C36 C31 -1.4(10) . . . . ?
