#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178491 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060258.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_4060258
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034268l
_journal_year                    2004
_chemical_formula_sum            'C46 H90 B20 Li N2 Nd O6 P2'
_chemical_formula_weight         1196.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.274(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.167(3)
_cell_length_b                   18.183(3)
_cell_length_c                   21.270(4)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     6839(2)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1420
_diffrn_reflns_av_sigmaI/netI    0.1646
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28944
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7542
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.40
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         8946
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1283P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2480
_reflns_number_gt                4234
_reflns_number_total             8946
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4060258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.37372(2) 0.209319(19) 0.491503(17) 0.05528(10) Uani 1 1 d . . .
P1 P 0.27925(11) 0.08972(10) 0.60870(9) 0.0669(6) Uani 1 1 d . . .
P2 P 0.42586(11) 0.31100(10) 0.34510(9) 0.0658(6) Uani 1 1 d . . .
C13 C 0.4397(5) 0.0748(3) 0.5075(4) 0.096(3) Uani 1 1 d . . .
H13A H 0.4917 0.0655 0.5039 0.115 Uiso 1 1 calc R . .
C18 C 0.3159(4) 0.0612(3) 0.4903(3) 0.060(2) Uani 1 1 d . . .
N2 N 0.4546(3) 0.3975(3) 0.3279(3) 0.078(2) Uani 1 1 d . . .
C31 C 0.4571(3) 0.2957(4) 0.4312(3) 0.062(2) Uani 1 1 d . . .
C32 C 0.4459(3) 0.3388(3) 0.4866(3) 0.055(2) Uani 1 1 d . . .
H32A H 0.4221 0.3874 0.4839 0.067 Uiso 1 1 calc R . .
C1 C 0.2869(4) 0.1909(4) 0.6316(3) 0.067(2) Uani 1 1 d . . .
C38 C 0.5118(4) 0.2404(3) 0.4551(3) 0.061(2) Uani 1 1 d . . .
C34 C 0.5859(4) 0.1964(4) 0.5607(4) 0.089(3) Uani 1 1 d . . .
H34A H 0.5991 0.1987 0.6056 0.107 Uiso 1 1 calc R . .
C33 C 0.4885(4) 0.3067(3) 0.5431(3) 0.068(2) Uani 1 1 d . . .
H33A H 0.4975 0.3284 0.5864 0.082 Uiso 1 1 calc R . .
C11 C 0.3413(3) 0.0838(3) 0.5551(3) 0.0520(19) Uani 1 1 d . . .
C12 C 0.4197(4) 0.0885(3) 0.5659(3) 0.062(2) Uani 1 1 d . . .
H12A H 0.4547 0.0889 0.6085 0.075 Uiso 1 1 calc R . .
C22 C 0.2826(4) 0.2775(3) 0.3948(3) 0.061(2) Uani 1 1 d . . .
N1 N 0.3178(4) 0.0412(3) 0.6755(3) 0.093(2) Uani 1 1 d . . .
C2 C 0.3393(4) 0.2495(4) 0.5979(3) 0.071(2) Uani 1 1 d . . .
C21 C 0.3210(4) 0.3166(4) 0.3365(3) 0.064(2) Uani 1 1 d . . .
C39 C 0.5302(4) 0.2457(4) 0.5247(4) 0.078(3) Uani 1 1 d . . .
O4 O 0.3670(3) 0.0569(3) 0.0008(3) 0.163(3) Uani 1 1 d D . .
C37 C 0.5488(4) 0.1851(4) 0.4257(3) 0.075(2) Uani 1 1 d . . .
H37A H 0.5364 0.1787 0.3811 0.090 Uiso 1 1 calc R . .
B3 B 0.2463(6) 0.2423(5) 0.5694(4) 0.089(3) Uani 1 1 d . . .
H3 H 0.2227 0.2200 0.5208 0.107 Uiso 1 1 calc R . .
O2 O 0.2781(3) 0.1469(4) 0.0858(3) 0.178(3) Uani 1 1 d D . .
C19 C 0.3760(4) 0.0588(3) 0.4584(3) 0.067(2) Uani 1 1 d . . .
C26 C 0.5015(5) 0.3986(5) 0.2802(3) 0.109(3) Uani 1 1 d . . .
H26A H 0.5228 0.4482 0.2815 0.131 Uiso 1 1 calc R . .
C23 C 0.4571(5) 0.4608(4) 0.3724(4) 0.090(3) Uani 1 1 d . . .
H23A H 0.4235 0.4491 0.4011 0.108 Uiso 1 1 calc R . .
C36 C 0.6028(4) 0.1417(4) 0.4638(4) 0.089(3) Uani 1 1 d . . .
H36A H 0.6289 0.1081 0.4441 0.107 Uiso 1 1 calc R . .
O3 O 0.2755(3) 0.1715(3) -0.0603(4) 0.192(4) Uani 1 1 d D . .
C35 C 0.6194(4) 0.1460(4) 0.5288(4) 0.100(3) Uani 1 1 d . . .
H35A H 0.6547 0.1136 0.5526 0.120 Uiso 1 1 calc R . .
B12 B 0.2780(6) 0.3660(5) 0.6543(4) 0.108(4) Uani 1 1 d . . .
H12 H 0.2739 0.4254 0.6625 0.130 Uiso 1 1 calc R . .
B25 B 0.2688(5) 0.2961(5) 0.2613(4) 0.082(3) Uani 1 1 d . . .
H25 H 0.2926 0.2885 0.2186 0.099 Uiso 1 1 calc R . .
O1 O 0.4265(3) 0.1456(4) 0.1213(3) 0.187(4) Uani 1 1 d D . .
B4 B 0.2014(5) 0.2263(5) 0.6364(4) 0.083(3) Uani 1 1 d . . .
H4 H 0.1487 0.1949 0.6323 0.100 Uiso 1 1 calc R . .
C28 C 0.5678(5) 0.3459(6) 0.2890(5) 0.140(4) Uani 1 1 d . . .
H28A H 0.6005 0.3531 0.3308 0.210 Uiso 1 1 calc R . .
H28B H 0.5953 0.3549 0.2562 0.210 Uiso 1 1 calc R . .
H28C H 0.5494 0.2962 0.2853 0.210 Uiso 1 1 calc R . .
O5 O 0.4531(4) 0.2056(4) -0.0188(3) 0.193(4) Uani 1 1 d D . .
C17 C 0.2456(5) 0.0451(4) 0.4527(3) 0.085(3) Uani 1 1 d . . .
H17A H 0.2034 0.0483 0.4704 0.102 Uiso 1 1 calc R . .
C8 C 0.2398(6) -0.0715(4) 0.6426(4) 0.153(4) Uani 1 1 d . . .
H8A H 0.2838 -0.0940 0.6330 0.229 Uiso 1 1 calc R . .
H8B H 0.2100 -0.0492 0.6042 0.229 Uiso 1 1 calc R . .
H8C H 0.2102 -0.1082 0.6580 0.229 Uiso 1 1 calc R . .
C6 C 0.2635(5) -0.0143(5) 0.6930(4) 0.132(3) Uani 1 1 d . . .
H6A H 0.2920 -0.0402 0.7313 0.158 Uiso 1 1 calc R . .
B5 B 0.2789(6) 0.2198(5) 0.7047(4) 0.091(3) Uani 1 1 d . . .
H5 H 0.2771 0.1837 0.7459 0.109 Uiso 1 1 calc R . .
C25 C 0.5336(5) 0.4733(4) 0.4137(4) 0.110(4) Uani 1 1 d . . .
H25A H 0.5503 0.4297 0.4383 0.166 Uiso 1 1 calc R . .
H25B H 0.5319 0.5136 0.4426 0.166 Uiso 1 1 calc R . .
H25C H 0.5681 0.4848 0.3871 0.166 Uiso 1 1 calc R . .
C16 C 0.2368(6) 0.0239(4) 0.3885(4) 0.120(4) Uani 1 1 d . . .
H16A H 0.1895 0.0120 0.3632 0.144 Uiso 1 1 calc R . .
C49 C 0.4870(6) 0.1743(7) -0.0598(5) 0.234(7) Uani 1 1 d D . .
H49A H 0.5249 0.2069 -0.0687 0.351 Uiso 1 1 calc R . .
H49B H 0.4506 0.1637 -0.0991 0.351 Uiso 1 1 calc R . .
H49C H 0.5104 0.1295 -0.0415 0.351 Uiso 1 1 calc R . .
B26 B 0.2837(5) 0.2313(5) 0.3243(4) 0.086(3) Uani 1 1 d . . .
H26 H 0.3179 0.1815 0.3233 0.103 Uiso 1 1 calc R . .
B24 B 0.2626(5) 0.3819(5) 0.2963(4) 0.081(3) Uani 1 1 d . . .
H24 H 0.2829 0.4314 0.2758 0.098 Uiso 1 1 calc R . .
C5 C 0.4330(5) -0.0298(5) 0.6963(4) 0.137(4) Uani 1 1 d . . .
H5A H 0.4260 -0.0357 0.6505 0.205 Uiso 1 1 calc R . .
H5B H 0.4097 -0.0702 0.7134 0.205 Uiso 1 1 calc R . .
H5C H 0.4861 -0.0288 0.7162 0.205 Uiso 1 1 calc R . .
B23 B 0.2747(5) 0.3713(5) 0.3792(4) 0.071(3) Uani 1 1 d . . .
H23 H 0.3034 0.4126 0.4141 0.086 Uiso 1 1 calc R . .
C7 C 0.1962(5) 0.0251(5) 0.7145(4) 0.135(4) Uani 1 1 d . . .
H7A H 0.2160 0.0596 0.7484 0.202 Uiso 1 1 calc R . .
H7B H 0.1659 -0.0109 0.7300 0.202 Uiso 1 1 calc R . .
H7C H 0.1656 0.0507 0.6783 0.202 Uiso 1 1 calc R . .
C14 C 0.3684(5) 0.0368(4) 0.3939(4) 0.097(3) Uani 1 1 d . . .
H14A H 0.4101 0.0342 0.3755 0.117 Uiso 1 1 calc R . .
C3 C 0.3970(5) 0.0414(5) 0.7103(4) 0.117(3) Uani 1 1 d . . .
H3A H 0.4220 0.0812 0.6921 0.140 Uiso 1 1 calc R . .
B8 B 0.1996(6) 0.3164(5) 0.6024(4) 0.091(4) Uani 1 1 d . . .
H8 H 0.1470 0.3429 0.5764 0.109 Uiso 1 1 calc R . .
C27 C 0.4482(5) 0.3901(6) 0.2136(4) 0.142(4) Uani 1 1 d . . .
H27A H 0.4074 0.4247 0.2093 0.213 Uiso 1 1 calc R . .
H27B H 0.4282 0.3410 0.2090 0.213 Uiso 1 1 calc R . .
H27C H 0.4755 0.3993 0.1808 0.213 Uiso 1 1 calc R . .
B28 B 0.1843(5) 0.3862(5) 0.3305(4) 0.081(3) Uani 1 1 d . . .
H28 H 0.1537 0.4377 0.3341 0.098 Uiso 1 1 calc R . .
B6 B 0.3639(5) 0.2328(4) 0.6771(4) 0.073(3) Uani 1 1 d . . .
H6 H 0.4167 0.2040 0.6995 0.087 Uiso 1 1 calc R . .
B27 B 0.1957(5) 0.3169(5) 0.3896(4) 0.072(3) Uani 1 1 d . . .
H27 H 0.1706 0.3226 0.4317 0.087 Uiso 1 1 calc R . .
C24 C 0.4257(5) 0.5301(5) 0.3345(5) 0.135(4) Uani 1 1 d . . .
H24A H 0.3755 0.5206 0.3095 0.203 Uiso 1 1 calc R . .
H24B H 0.4577 0.5435 0.3061 0.203 Uiso 1 1 calc R . .
H24C H 0.4243 0.5697 0.3640 0.203 Uiso 1 1 calc R . .
B7 B 0.2919(6) 0.3266(5) 0.5811(4) 0.097(4) Uani 1 1 d . . .
H7 H 0.2973 0.3616 0.5402 0.116 Uiso 1 1 calc R . .
B32 B 0.1383(6) 0.2989(6) 0.3144(5) 0.098(4) Uani 1 1 d . . .
H32 H 0.0765 0.2931 0.3060 0.117 Uiso 1 1 calc R . .
C15 C 0.3037(6) 0.0211(5) 0.3625(4) 0.121(4) Uani 1 1 d . . .
H15A H 0.2979 0.0067 0.3197 0.146 Uiso 1 1 calc R . .
B11 B 0.3642(5) 0.3224(5) 0.6473(4) 0.080(3) Uani 1 1 d . . .
H11 H 0.4165 0.3542 0.6510 0.096 Uiso 1 1 calc R . .
B10 B 0.3263(6) 0.3052(5) 0.7148(4) 0.093(4) Uani 1 1 d . . .
H10 H 0.3549 0.3253 0.7630 0.112 Uiso 1 1 calc R . .
B30 B 0.1923(6) 0.2442(6) 0.2740(5) 0.101(4) Uani 1 1 d . . .
H30 H 0.1658 0.2016 0.2395 0.121 Uiso 1 1 calc R . .
B31 B 0.2024(5) 0.2336(5) 0.3574(5) 0.090(4) Uani 1 1 d . . .
H31 H 0.1826 0.1841 0.3783 0.108 Uiso 1 1 calc R . .
B29 B 0.1793(5) 0.3392(6) 0.2565(5) 0.094(4) Uani 1 1 d . . .
H29 H 0.1443 0.3598 0.2107 0.113 Uiso 1 1 calc R . .
B9 B 0.2232(6) 0.3011(6) 0.6895(5) 0.103(4) Uani 1 1 d . . .
H9 H 0.1852 0.3183 0.7203 0.124 Uiso 1 1 calc R . .
C4 C 0.4089(6) 0.0563(6) 0.7823(4) 0.193(5) Uani 1 1 d . . .
H4A H 0.3860 0.1024 0.7888 0.289 Uiso 1 1 calc R . .
H4B H 0.4621 0.0583 0.8016 0.289 Uiso 1 1 calc R . .
H4C H 0.3862 0.0176 0.8020 0.289 Uiso 1 1 calc R . .
C43 C 0.2900(6) 0.1030(7) 0.1529(5) 0.786(16) Uani 1 1 d D . .
H43A H 0.2560 0.1171 0.1799 0.944 Uiso 1 1 calc R . .
H43B H 0.2936 0.0500 0.1492 0.944 Uiso 1 1 calc R . .
C42 C 0.3677(5) 0.1445(7) 0.1677(4) 0.418(9) Uani 1 1 d D . .
H42A H 0.3957 0.1260 0.2091 0.502 Uiso 1 1 calc R . .
H42B H 0.3562 0.1956 0.1746 0.502 Uiso 1 1 calc R . .
C48 C 0.3939(12) 0.0097(6) 0.0470(6) 0.481(13) Uani 1 1 d D . .
H48A H 0.4385 0.0297 0.0750 0.722 Uiso 1 1 calc R . .
H48B H 0.4064 -0.0354 0.0285 0.722 Uiso 1 1 calc R . .
H48C H 0.3565 0.0004 0.0714 0.722 Uiso 1 1 calc R . .
C44 C 0.2051(5) 0.1343(8) 0.0642(7) 0.245(8) Uani 1 1 d D . .
H44A H 0.1822 0.1267 0.1001 0.368 Uiso 1 1 calc R . .
H44B H 0.1981 0.0913 0.0373 0.368 Uiso 1 1 calc R . .
H44C H 0.1819 0.1758 0.0395 0.368 Uiso 1 1 calc R . .
Li1 Li 0.3587(8) 0.1692(8) 0.0296(8) 0.101(5) Uani 1 1 d . . .
C45 C 0.2144(6) 0.2094(8) -0.0731(11) 0.636(13) Uani 1 1 d D . .
H45A H 0.1787 0.1868 -0.1081 0.955 Uiso 1 1 calc R . .
H45B H 0.2254 0.2583 -0.0851 0.955 Uiso 1 1 calc R . .
H45C H 0.1934 0.2113 -0.0356 0.955 Uiso 1 1 calc R . .
C41 C 0.4935(5) 0.1727(9) 0.1440(7) 0.278(10) Uani 1 1 d D . .
H41A H 0.5136 0.1535 0.1865 0.416 Uiso 1 1 calc R . .
H41B H 0.4903 0.2253 0.1460 0.416 Uiso 1 1 calc R . .
H41C H 0.5262 0.1594 0.1162 0.416 Uiso 1 1 calc R . .
C51 C 0.4435(5) 0.3015(6) 0.0184(4) 0.352(8) Uani 1 1 d D . .
H51A H 0.4541 0.3538 0.0215 0.423 Uiso 1 1 calc R . .
H51B H 0.4878 0.2729 0.0382 0.423 Uiso 1 1 calc R . .
O6 O 0.3674(3) 0.2779(3) 0.0412(4) 0.170(3) Uani 1 1 d D . .
C52 C 0.3197(5) 0.3215(5) 0.0593(5) 0.177(6) Uani 1 1 d D . .
H52A H 0.3370 0.3713 0.0592 0.266 Uiso 1 1 calc R . .
H52B H 0.3156 0.3084 0.1022 0.266 Uiso 1 1 calc R . .
H52C H 0.2711 0.3169 0.0301 0.266 Uiso 1 1 calc R . .
C50 C 0.4027(10) 0.2749(6) -0.0510(6) 1.05(2) Uani 1 1 d D . .
H50A H 0.4184 0.2987 -0.0866 1.256 Uiso 1 1 calc R . .
H50B H 0.3483 0.2688 -0.0588 1.256 Uiso 1 1 calc R . .
C47 C 0.2764(5) 0.0450(9) -0.0183(6) 1.20(4) Uani 1 1 d D . .
H47A H 0.2603 -0.0059 -0.0241 1.439 Uiso 1 1 calc R . .
H47B H 0.2489 0.0717 0.0086 1.439 Uiso 1 1 calc R . .
C46 C 0.2825(11) 0.0863(5) -0.0826(5) 0.649(11) Uani 1 1 d D . .
H46A H 0.2415 0.0729 -0.1187 0.779 Uiso 1 1 calc R . .
H46B H 0.3305 0.0769 -0.0937 0.779 Uiso 1 1 calc R . .
