#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178491 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060260.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_4060260
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034268l
_journal_year                    2004
_chemical_formula_sum            'C62 H130 B20 Cl5 Er2 Li3 N2 O14 P2'
_chemical_formula_weight         1938.41
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6048(10)
_cell_length_b                   13.9327(6)
_cell_length_c                   32.9400(15)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     9653.0(8)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40630
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         12602
_refine_ls_number_restraints     290
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.207
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1251P)²+62.8138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                9888
_reflns_number_total             12602
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4060260
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.23940(2) 0.90062(4) 0.479982(15) 0.0457(2) Uani 1 1 d . . .
Er2 Er 0.21213(2) 0.92487(4) 0.593926(15) 0.0471(2) Uani 1 1 d . . .
Cl1 Cl 0.14514(14) 0.8058(2) 0.43678(10) 0.0686(9) Uani 1 1 d . . .
Cl2 Cl 0.12704(15) 0.7999(2) 0.59979(10) 0.0676(8) Uani 1 1 d . . .
Cl3 Cl 0.23865(14) 0.7724(2) 0.54343(9) 0.0550(7) Uani 1 1 d . . .
Cl4 Cl 0.29825(13) 0.9946(2) 0.55259(8) 0.0548(7) Uani 1 1 d . . .
Cl5 Cl 0.14100(13) 0.9583(2) 0.51554(8) 0.0527(7) Uani 1 1 d . . .
P1 P 0.24923(15) 0.9835(2) 0.71303(9) 0.0545(8) Uani 1 1 d . . .
P2 P 0.31113(14) 0.9931(2) 0.38654(9) 0.0518(7) Uani 1 1 d . . .
N2 N 0.3818(5) 1.0421(8) 0.3852(3) 0.066(3) Uani 1 1 d . . .
N1 N 0.2893(6) 1.0705(8) 0.7422(3) 0.074(3) Uani 1 1 d . . .
B3 B 0.2773(7) 0.7898(9) 0.6895(4) 0.054(3) Uani 1 1 d . . .
H3 H 0.2271 0.7740 0.6887 0.065 Uiso 1 1 calc R . .
B4 B 0.3348(8) 0.8117(10) 0.7376(5) 0.065(4) Uani 1 1 d . . .
H4 H 0.3229 0.8092 0.7683 0.078 Uiso 1 1 calc R . .
B5 B 0.3875(8) 0.8962(11) 0.7264(5) 0.068(4) Uani 1 1 d . . .
H5 H 0.4096 0.9495 0.7499 0.082 Uiso 1 1 calc R . .
B6 B 0.3647(7) 0.9258(10) 0.6724(5) 0.059(4) Uani 1 1 d . . .
H6 H 0.3718 0.9978 0.6604 0.070 Uiso 1 1 calc R . .
B7 B 0.3183(7) 0.7348(10) 0.6536(4) 0.063(4) Uani 1 1 d . . .
H7 H 0.2960 0.6822 0.6299 0.076 Uiso 1 1 calc R . .
B8 B 0.3397(7) 0.7048(10) 0.7086(5) 0.066(4) Uani 1 1 d . . .
H8 H 0.3302 0.6334 0.7201 0.079 Uiso 1 1 calc R . .
B9 B 0.4097(8) 0.7743(12) 0.7307(5) 0.075(5) Uani 1 1 d . . .
H9 H 0.4470 0.7466 0.7566 0.090 Uiso 1 1 calc R . .
B10 B 0.4282(7) 0.8465(13) 0.6918(5) 0.075(4) Uani 1 1 d . . .
H10 H 0.4776 0.8671 0.6925 0.089 Uiso 1 1 calc R . .
B11 B 0.3715(7) 0.8205(11) 0.6436(5) 0.069(4) Uani 1 1 d . . .
H11 H 0.3837 0.8233 0.6130 0.083 Uiso 1 1 calc R . .
B12 B 0.3995(8) 0.7266(12) 0.6803(5) 0.076(5) Uani 1 1 d . . .
H12 H 0.4302 0.6683 0.6738 0.091 Uiso 1 1 calc R . .
B30 B 0.1454(8) 1.1749(13) 0.3816(5) 0.078(5) Uani 1 1 d . . .
B23 B 0.2808(6) 1.1431(10) 0.4521(4) 0.053(3) Uani 1 1 d . . .
H23 H 0.3257 1.1300 0.4750 0.064 Uiso 1 1 calc R . .
B25 B 0.2184(8) 1.1588(11) 0.3667(5) 0.069(4) Uani 1 1 d . . .
H25 H 0.2221 1.1571 0.3339 0.083 Uiso 1 1 calc R . .
B26 B 0.1839(6) 1.0619(12) 0.3907(4) 0.060(4) Uani 1 1 d . . .
H26 H 0.1655 0.9964 0.3735 0.072 Uiso 1 1 calc R . .
B27 B 0.1481(6) 1.1105(11) 0.4278(5) 0.061(4) Uani 1 1 d . . .
H27 H 0.1052 1.0779 0.4345 0.073 Uiso 1 1 calc R . .
B28 B 0.2086(8) 1.1620(11) 0.4673(5) 0.070(4) Uani 1 1 d . . .
H28 H 0.2058 1.1638 0.5002 0.084 Uiso 1 1 calc R . .
B29 B 0.2437(9) 1.2580(12) 0.4442(5) 0.076(4) Uani 1 1 d . . .
H29 H 0.2642 1.3217 0.4620 0.091 Uiso 1 1 calc R . .
B31 B 0.2022(9) 1.2669(13) 0.3917(5) 0.081(5) Uani 1 1 d . . .
H31 H 0.1946 1.3362 0.3753 0.098 Uiso 1 1 calc R . .
B24 B 0.2777(9) 1.2089(12) 0.4063(6) 0.078(5) Uani 1 1 d . . .
H24 H 0.3206 1.2408 0.3993 0.094 Uiso 1 1 calc R . .
B32 B 0.1606(8) 1.2363(12) 0.4291(5) 0.076(5) Uani 1 1 d . . .
H32 H 0.1259 1.2863 0.4372 0.091 Uiso 1 1 calc R . .
C1 C 0.3101(5) 0.8992(8) 0.7008(3) 0.052(3) Uani 1 1 d . . .
C2 C 0.2993(5) 0.8566(8) 0.6513(3) 0.049(3) Uani 1 1 d . . .
C3 C 0.2685(11) 1.0970(13) 0.7804(5) 0.110(6) Uani 1 1 d . . .
H3A H 0.2920 1.1552 0.7913 0.132 Uiso 1 1 calc R . .
C4 C 0.2878(15) 1.0207(16) 0.8133(5) 0.170(12) Uani 1 1 d . . .
H4A H 0.2619 0.9647 0.8055 0.255 Uiso 1 1 calc R . .
H4B H 0.2821 1.0444 0.8395 0.255 Uiso 1 1 calc R . .
H4C H 0.3317 1.0043 0.8157 0.255 Uiso 1 1 calc R . .
C5 C 0.1984(12) 1.1224(19) 0.7716(6) 0.156(10) Uani 1 1 d . . .
H5A H 0.1877 1.1622 0.7472 0.234 Uiso 1 1 calc R . .
H5B H 0.1896 1.1563 0.7950 0.234 Uiso 1 1 calc R . .
H5C H 0.1735 1.0646 0.7670 0.234 Uiso 1 1 calc R . .
C6 C 0.3283(8) 1.1417(11) 0.7283(5) 0.096(5) Uani 1 1 d . . .
H6A H 0.3398 1.1152 0.7035 0.115 Uiso 1 1 calc R . .
C7 C 0.3924(10) 1.1611(14) 0.7608(7) 0.146(9) Uani 1 1 d . . .
H7A H 0.3836 1.1772 0.7873 0.219 Uiso 1 1 calc R . .
H7B H 0.4143 1.2135 0.7513 0.219 Uiso 1 1 calc R . .
H7C H 0.4185 1.1046 0.7637 0.219 Uiso 1 1 calc R . .
C8 C 0.2963(10) 1.2394(11) 0.7153(6) 0.118(6) Uani 1 1 d . . .
H8A H 0.2580 1.2296 0.6942 0.177 Uiso 1 1 calc R . .
H8B H 0.3248 1.2796 0.7044 0.177 Uiso 1 1 calc R . .
H8C H 0.2861 1.2698 0.7391 0.177 Uiso 1 1 calc R . .
C11 C 0.2149(5) 1.0321(7) 0.6609(3) 0.047(3) Uani 1 1 d . . .
H11A H 0.2382 1.0041 0.6852 0.056 Uiso 1 1 calc R . .
C12 C 0.2389(6) 1.0868(8) 0.6324(4) 0.059(3) Uani 1 1 d . . .
H12A H 0.2812 1.1041 0.6351 0.070 Uiso 1 1 calc R . .
C13 C 0.1889(7) 1.1111(9) 0.5992(4) 0.063(3) Uani 1 1 d . . .
H13 H 0.1931 1.1452 0.5757 0.076 Uiso 1 1 calc R . .
C14 C 0.0662(9) 1.0855(12) 0.5841(5) 0.092(5) Uani 1 1 d . . .
H14 H 0.0553 1.1169 0.5585 0.111 Uiso 1 1 calc R . .
C15 C 0.0214(9) 1.0476(17) 0.6009(7) 0.112(7) Uani 1 1 d . . .
H15 H -0.0210 1.0552 0.5872 0.135 Uiso 1 1 calc R . .
C16 C 0.0356(8) 0.9964(15) 0.6389(7) 0.106(6) Uani 1 1 d . . .
H16 H 0.0028 0.9699 0.6493 0.127 Uiso 1 1 calc R . .
C17 C 0.0972(7) 0.9853(11) 0.6606(5) 0.081(4) Uani 1 1 d . . .
H17 H 0.1062 0.9503 0.6853 0.097 Uiso 1 1 calc R . .
C18 C 0.1478(6) 1.0278(9) 0.6452(4) 0.060(3) Uani 1 1 d . . .
C19 C 0.1321(7) 1.0771(9) 0.6062(4) 0.065(4) Uani 1 1 d . . .
C21 C 0.2637(5) 1.0895(8) 0.4056(4) 0.054(3) Uani 1 1 d . . .
C22 C 0.2215(5) 1.0594(9) 0.4423(3) 0.054(3) Uani 1 1 d . . .
C23 C 0.4026(7) 1.0325(11) 0.3461(4) 0.075(4) Uani 1 1 d . . .
H23A H 0.4463 1.0568 0.3516 0.090 Uiso 1 1 calc R . .
C24 C 0.4050(10) 0.9317(15) 0.3317(6) 0.124(7) Uani 1 1 d . . .
H24A H 0.4304 0.8939 0.3537 0.186 Uiso 1 1 calc R . .
H24B H 0.4234 0.9302 0.3078 0.186 Uiso 1 1 calc R . .
H24C H 0.3627 0.9059 0.3243 0.186 Uiso 1 1 calc R . .
C25 C 0.3639(11) 1.0955(15) 0.3124(6) 0.132(8) Uani 1 1 d . . .
H25A H 0.3224 1.0680 0.3025 0.198 Uiso 1 1 calc R . .
H25B H 0.3848 1.1003 0.2897 0.198 Uiso 1 1 calc R . .
H25C H 0.3598 1.1583 0.3235 0.198 Uiso 1 1 calc R . .
C26 C 0.4320(7) 1.0696(11) 0.4221(5) 0.079(4) Uani 1 1 d . . .
H26A H 0.4111 1.0776 0.4453 0.095 Uiso 1 1 calc R . .
C27 C 0.4832(7) 0.9934(14) 0.4355(5) 0.102(5) Uani 1 1 d . . .
H27A H 0.4635 0.9328 0.4385 0.153 Uiso 1 1 calc R . .
H27B H 0.5104 1.0114 0.4617 0.153 Uiso 1 1 calc R . .
H27C H 0.5078 0.9879 0.4147 0.153 Uiso 1 1 calc R . .
C28 C 0.4608(8) 1.1650(13) 0.4157(7) 0.120(7) Uani 1 1 d . . .
H28A H 0.4797 1.1613 0.3920 0.180 Uiso 1 1 calc R . .
H28B H 0.4928 1.1812 0.4401 0.180 Uiso 1 1 calc R . .
H28C H 0.4283 1.2134 0.4109 0.180 Uiso 1 1 calc R . .
C31 C 0.3223(5) 0.9088(9) 0.4310(3) 0.051(3) Uani 1 1 d . . .
H31A H 0.3158 0.9597 0.4122 0.062 Uiso 1 1 calc R . .
C32 C 0.3554(5) 0.9114(8) 0.4719(3) 0.052(3) Uani 1 1 d . . .
H32A H 0.3763 0.9654 0.4849 0.062 Uiso 1 1 calc R . .
C33 C 0.3535(5) 0.8238(9) 0.4912(4) 0.061(3) Uani 1 1 d . . .
H33 H 0.3713 0.8097 0.5190 0.073 Uiso 1 1 calc R . .
C34 C 0.3024(8) 0.6626(11) 0.4613(6) 0.086(4) Uani 1 1 d . . .
H34 H 0.3129 0.6284 0.4861 0.104 Uiso 1 1 calc R . .
C35 C 0.2709(9) 0.6195(12) 0.4261(7) 0.102(6) Uani 1 1 d . . .
H35 H 0.2607 0.5548 0.4268 0.122 Uiso 1 1 calc R . .
C36 C 0.2530(8) 0.6695(12) 0.3884(6) 0.092(5) Uani 1 1 d . . .
H36 H 0.2310 0.6373 0.3647 0.110 Uiso 1 1 calc R . .
C37 C 0.2673(6) 0.7660(10) 0.3853(5) 0.070(4) Uani 1 1 d . . .
H37 H 0.2562 0.7987 0.3601 0.084 Uiso 1 1 calc R . .
C38 C 0.3000(5) 0.8129(8) 0.4228(4) 0.056(3) Uani 1 1 d . . .
C39 C 0.3190(6) 0.7578(8) 0.4602(4) 0.059(3) Uani 1 1 d . . .
Li1 Li 0.1162(12) 0.7788(16) 0.5161(9) 0.085(7) Uani 1 1 d . . .
Li2 Li 0.0598(13) 1.481(2) 0.6847(9) 0.096(8) Uani 1 1 d . . .
Li3 Li 0.4311(14) 0.3923(16) 0.5956(9) 0.086(7) Uani 1 1 d . . .
O1 O 0.0216(4) 0.7842(7) 0.5048(3) 0.075(2) Uani 1 1 d U . .
O2 O 0.0982(5) 0.6359(7) 0.5048(3) 0.089(3) Uani 1 1 d U . .
O3 O 0.4239(8) 0.3567(13) 0.5315(5) 0.152(5) Uiso 1 1 d DU . .
O4 O 0.4233(7) 0.2423(11) 0.5964(5) 0.141(5) Uiso 1 1 d DU . .
O5 O 0.5292(7) 0.3906(12) 0.6138(5) 0.139(5) Uiso 1 1 d DU . .
O6 O 0.4434(14) 0.5469(17) 0.5840(8) 0.218(9) Uiso 1 1 d DU . .
O7 O 0.3251(7) 0.4192(11) 0.5840(6) 0.144(5) Uiso 1 1 d DU . .
O8 O 0.4209(8) 0.4079(10) 0.6599(5) 0.136(5) Uiso 1 1 d DU . .
O9 O 0.0606(15) 1.324(2) 0.6804(11) 0.259(11) Uiso 1 1 d DU . .
O10 O 0.115(2) 1.475(4) 0.6376(11) 0.37(2) Uiso 1 1 d DU . .
O11 O 0.0367(18) 1.478(3) 0.7476(10) 0.270(12) Uiso 1 1 d DU . .
O12 O 0.1641(16) 1.508(2) 0.7247(13) 0.279(12) Uiso 1 1 d DU . .
O13 O 0.043(2) 1.647(4) 0.6760(17) 0.370(19) Uiso 1 1 d DU . .
O14 O -0.0474(19) 1.446(4) 0.6488(13) 0.328(17) Uiso 1 1 d DU . .
C41 C -0.0124(7) 0.8463(14) 0.5259(5) 0.102(5) Uani 1 1 d U . .
H41A H -0.0560 0.8494 0.5109 0.153 Uiso 1 1 calc R . .
H41B H 0.0060 0.9093 0.5277 0.153 Uiso 1 1 calc R . .
H41C H -0.0102 0.8223 0.5535 0.153 Uiso 1 1 calc R . .
C42 C 0.0371(8) 0.6314(12) 0.4806(6) 0.103(5) Uani 1 1 d U . .
H42A H 0.0217 0.5657 0.4789 0.123 Uiso 1 1 calc R . .
H42B H 0.0360 0.6540 0.4526 0.123 Uiso 1 1 calc R . .
C43 C -0.0036(8) 0.6937(13) 0.5008(6) 0.104(5) Uani 1 1 d U . .
H43A H -0.0467 0.6953 0.4839 0.124 Uiso 1 1 calc R . .
H43B H -0.0048 0.6682 0.5281 0.124 Uiso 1 1 calc R . .
C44 C 0.1414(9) 0.5780(12) 0.4883(7) 0.119(7) Uani 1 1 d U . .
H44A H 0.1300 0.5116 0.4893 0.179 Uiso 1 1 calc R . .
H44B H 0.1839 0.5874 0.5046 0.179 Uiso 1 1 calc R . .
H44C H 0.1395 0.5962 0.4599 0.179 Uiso 1 1 calc R . .
C45 C 0.4211(15) 0.408(2) 0.4941(8) 0.199(13) Uiso 1 1 d DU . .
H45A H 0.4633 0.4179 0.4903 0.299 Uiso 1 1 calc R . .
H45B H 0.4008 0.4686 0.4954 0.299 Uiso 1 1 calc R . .
H45C H 0.3970 0.3715 0.4710 0.299 Uiso 1 1 calc R . .
C46 C 0.4294(15) 0.2564(16) 0.5250(10) 0.194(12) Uiso 1 1 d DU . .
H46A H 0.4739 0.2384 0.5294 0.232 Uiso 1 1 calc R . .
H46B H 0.4082 0.2396 0.4966 0.232 Uiso 1 1 calc R . .
C47 C 0.3986(12) 0.2042(19) 0.5558(6) 0.157(9) Uiso 1 1 d DU . .
H47A H 0.3529 0.2127 0.5480 0.189 Uiso 1 1 calc R . .
H47B H 0.4077 0.1360 0.5555 0.189 Uiso 1 1 calc R . .
C48 C 0.4147(12) 0.1912(18) 0.6318(7) 0.167(10) Uiso 1 1 d DU . .
H48A H 0.3704 0.1907 0.6321 0.250 Uiso 1 1 calc R . .
H48B H 0.4385 0.2217 0.6566 0.250 Uiso 1 1 calc R . .
H48C H 0.4294 0.1264 0.6306 0.250 Uiso 1 1 calc R . .
C49 C 0.278(2) 0.395(4) 0.5470(9) 0.40(3) Uiso 1 1 d DU . .
H49A H 0.2389 0.3781 0.5544 0.595 Uiso 1 1 calc R . .
H49B H 0.2927 0.3410 0.5335 0.595 Uiso 1 1 calc R . .
H49C H 0.2711 0.4485 0.5284 0.595 Uiso 1 1 calc R . .
C50 C 0.308(2) 0.425(3) 0.6234(8) 0.29(2) Uiso 1 1 d DU . .
H50A H 0.2744 0.4724 0.6211 0.349 Uiso 1 1 calc R . .
H50B H 0.2902 0.3636 0.6288 0.349 Uiso 1 1 calc R . .
C51 C 0.3609(10) 0.451(3) 0.6617(11) 0.222(15) Uiso 1 1 d DU . .
H51A H 0.3487 0.4292 0.6868 0.266 Uiso 1 1 calc R . .
H51B H 0.3657 0.5200 0.6634 0.266 Uiso 1 1 calc R . .
C52 C 0.4757(10) 0.428(2) 0.6925(9) 0.239(17) Uiso 1 1 d DU . .
H52A H 0.4736 0.4931 0.7018 0.358 Uiso 1 1 calc R . .
H52B H 0.5135 0.4198 0.6822 0.358 Uiso 1 1 calc R . .
H52C H 0.4768 0.3851 0.7154 0.358 Uiso 1 1 calc R . .
C53 C 0.5774(13) 0.327(2) 0.6335(10) 0.224(14) Uiso 1 1 d DU . .
H53A H 0.5757 0.2700 0.6171 0.336 Uiso 1 1 calc R . .
H53B H 0.5714 0.3111 0.6606 0.336 Uiso 1 1 calc R . .
H53C H 0.6181 0.3575 0.6362 0.336 Uiso 1 1 calc R . .
C54 C 0.554(2) 0.480(2) 0.604(2) 0.47(5) Uiso 1 1 d DU . .
H54A H 0.5660 0.4733 0.5775 0.569 Uiso 1 1 calc R . .
H54B H 0.5928 0.4930 0.6250 0.569 Uiso 1 1 calc R . .
C55 C 0.5079(15) 0.571(3) 0.6014(13) 0.244(17) Uiso 1 1 d DU . .
H55A H 0.5116 0.5969 0.6291 0.292 Uiso 1 1 calc R . .
H55B H 0.5212 0.6202 0.5844 0.292 Uiso 1 1 calc R . .
C56 C 0.3781(16) 0.569(3) 0.5778(14) 0.29(2) Uiso 1 1 d DU . .
H56A H 0.3710 0.6043 0.6015 0.436 Uiso 1 1 calc R . .
H56B H 0.3536 0.5113 0.5745 0.436 Uiso 1 1 calc R . .
H56C H 0.3652 0.6082 0.5532 0.436 Uiso 1 1 calc R . .
C61 C 0.061(4) 1.306(7) 0.7230(15) 0.60(7) Uiso 1 1 d DU . .
H61A H 0.1036 1.2944 0.7383 0.900 Uiso 1 1 calc R . .
H61B H 0.0354 1.2499 0.7247 0.900 Uiso 1 1 calc R . .
H61C H 0.0436 1.3599 0.7346 0.900 Uiso 1 1 calc R . .
C62 C 0.099(3) 1.286(4) 0.6548(17) 0.36(3) Uiso 1 1 d DU . .
H62A H 0.0774 1.2343 0.6375 0.435 Uiso 1 1 calc R . .
H62B H 0.1394 1.2641 0.6710 0.435 Uiso 1 1 calc R . .
C63 C 0.106(5) 1.374(4) 0.629(3) 0.62(9) Uiso 1 1 d DU . .
H63A H 0.1408 1.3570 0.6163 0.747 Uiso 1 1 calc R . .
H63B H 0.0682 1.3723 0.6064 0.747 Uiso 1 1 calc R . .
C64 C 0.118(3) 1.542(3) 0.6059(18) 0.38(3) Uiso 1 1 d DU . .
H64A H 0.1411 1.5153 0.5870 0.573 Uiso 1 1 calc R . .
H64B H 0.1386 1.5995 0.6182 0.573 Uiso 1 1 calc R . .
H64C H 0.0754 1.5573 0.5909 0.573 Uiso 1 1 calc R . .
C71 C -0.030(2) 1.494(5) 0.737(2) 0.46(5) Uiso 1 1 d DU . .
H71A H -0.0437 1.5133 0.7620 0.690 Uiso 1 1 calc R . .
H71B H -0.0515 1.4357 0.7267 0.690 Uiso 1 1 calc R . .
H71C H -0.0404 1.5435 0.7167 0.690 Uiso 1 1 calc R . .
C72 C 0.072(4) 1.554(5) 0.772(3) 0.60(7) Uiso 1 1 d DU . .
H72A H 0.0685 1.5558 0.8005 0.721 Uiso 1 1 calc R . .
H72B H 0.0656 1.6166 0.7587 0.721 Uiso 1 1 calc R . .
C73 C 0.147(5) 1.485(7) 0.763(2) 0.56(6) Uiso 1 1 d DU . .
H73A H 0.1829 1.4996 0.7857 0.667 Uiso 1 1 calc R . .
H73B H 0.1392 1.4167 0.7632 0.667 Uiso 1 1 calc R . .
C74 C 0.188(3) 1.521(5) 0.6880(17) 0.40(4) Uiso 1 1 d DU . .
H74A H 0.1549 1.5061 0.6639 0.594 Uiso 1 1 calc R . .
H74B H 0.2233 1.4788 0.6891 0.594 Uiso 1 1 calc R . .
H74C H 0.2012 1.5862 0.6864 0.594 Uiso 1 1 calc R . .
C81 C 0.084(3) 1.693(5) 0.710(2) 0.45(4) Uiso 1 1 d DU . .
H81A H 0.0947 1.7556 0.7020 0.672 Uiso 1 1 calc R . .
H81B H 0.1217 1.6557 0.7196 0.672 Uiso 1 1 calc R . .
H81C H 0.0624 1.6993 0.7328 0.672 Uiso 1 1 calc R . .
C82 C 0.003(4) 1.596(6) 0.643(2) 0.54(6) Uiso 1 1 d DU . .
H82A H 0.0311 1.5481 0.6357 0.651 Uiso 1 1 calc R . .
H82B H -0.0037 1.6422 0.6202 0.651 Uiso 1 1 calc R . .
C83 C -0.064(3) 1.542(4) 0.635(3) 0.55(6) Uiso 1 1 d DU . .
H83A H -0.0912 1.5704 0.6515 0.657 Uiso 1 1 calc R . .
H83B H -0.0854 1.5428 0.6060 0.657 Uiso 1 1 calc R . .
C84 C -0.044(3) 1.343(4) 0.649(2) 0.44(4) Uiso 1 1 d DU . .
H84A H -0.0235 1.3221 0.6276 0.658 Uiso 1 1 calc R . .
H84B H -0.0857 1.3167 0.6444 0.658 Uiso 1 1 calc R . .
H84C H -0.0192 1.3221 0.6758 0.658 Uiso 1 1 calc R . .
