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#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100872.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_1100872
loop_
_publ_author_name
'Wang, Jun'
'Amos, Ruth I. J.'
'Frey, Alistair S. P.'
'Gardiner, Michael G.'
'Cole, Marcus L.'
'Junk, Peter C.'
_publ_section_title
;
 Reversible Sm(III)/Sm(II) Redox Chemistry of an Organosamarium(III)
 Complex
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2259
_journal_page_last               2261
_journal_paper_doi               10.1021/om050172a
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C92 H134 N10 Sm2'
_chemical_formula_weight         1680.79
_space_group_IT_number           2
_symmetry_cell_setting           ?
_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
_cell_angle_alpha                113.7890(10)
_cell_angle_beta                 93.1120(10)
_cell_angle_gamma                95.3020(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6994(4)
_cell_length_b                   17.0733(5)
_cell_length_c                   18.7037(6)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     4255.2(2)
_diffrn_ambient_temperature      123(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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50584
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  0.7648
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         19363
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0490P)²+0.8935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                13492
_reflns_number_total             19363
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1100872
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.203692(13) 1.275778(12) 0.442472(11) 0.01341(6) Uani 1 1 d . . .
Sm2 Sm 0.311827(13) 0.877359(12) 0.138658(11) 0.01356(6) Uani 1 1 d . . .
N1 N 0.0512(2) 1.2444(2) 0.36352(18) 0.0176(7) Uani 1 1 d . . .
N2 N 0.1764(2) 1.4365(2) 0.43249(18) 0.0171(7) Uani 1 1 d . . .
N3 N 0.2331(2) 1.3924(2) 0.58163(18) 0.0175(7) Uani 1 1 d . . .
N4 N 0.0761(2) 1.2266(2) 0.53020(18) 0.0170(7) Uani 1 1 d . . .
N5 N 0.2595(2) 0.7451(2) 0.01185(18) 0.0193(8) Uani 1 1 d . . .
N6 N 0.4734(2) 0.8368(2) 0.06315(18) 0.0190(8) Uani 1 1 d . . .
N7 N 0.4297(2) 0.8781(2) 0.24193(18) 0.0161(7) Uani 1 1 d . . .
N8 N 0.2366(2) 0.7474(2) 0.18290(18) 0.0172(7) Uani 1 1 d . . .
N9 N 0.3059(2) 1.18983(19) 0.37705(17) 0.0150(7) Uani 1 1 d . . .
N10 N 0.2546(2) 1.0030(2) 0.17046(18) 0.0162(7) Uani 1 1 d . . .
C1 C -0.0269(3) 1.1980(3) 0.3737(2) 0.0184(9) Uani 1 1 d . . .
C2 C -0.1052(3) 1.2270(3) 0.3549(2) 0.0245(10) Uani 1 1 d . . .
H2 H -0.1666 1.2066 0.3581 0.029 Uiso 1 1 calc R . .
C3 C -0.0779(3) 1.2920(3) 0.3300(2) 0.0267(10) Uani 1 1 d . . .
H3 H -0.1168 1.3240 0.3132 0.032 Uiso 1 1 calc R . .
C4 C 0.0172(3) 1.3003(3) 0.3348(2) 0.0195(9) Uani 1 1 d . . .
C5 C 0.0804(3) 1.3490(3) 0.3016(2) 0.0201(9) Uani 1 1 d . . .
C6 C 0.1001(3) 1.2852(3) 0.2182(2) 0.0230(9) Uani 1 1 d . . .
H6A H 0.1362 1.3182 0.1939 0.028 Uiso 1 1 calc R . .
H6B H 0.1385 1.2431 0.2241 0.028 Uiso 1 1 calc R . .
C7 C 0.0140(3) 1.2354(3) 0.1621(3) 0.0304(11) Uani 1 1 d . . .
H7A H -0.0203 1.1995 0.1837 0.046 Uiso 1 1 calc R . .
H7B H 0.0324 1.1987 0.1108 0.046 Uiso 1 1 calc R . .
H7C H -0.0249 1.2764 0.1560 0.046 Uiso 1 1 calc R . .
C8 C 0.0363(3) 1.4252(3) 0.2941(2) 0.0246(10) Uani 1 1 d . . .
H8A H -0.0148 1.4011 0.2516 0.030 Uiso 1 1 calc R . .
H8B H 0.0098 1.4572 0.3437 0.030 Uiso 1 1 calc R . .
C9 C 0.1015(3) 1.4886(3) 0.2770(3) 0.0361(12) Uani 1 1 d . . .
H9A H 0.1492 1.5174 0.3211 0.054 Uiso 1 1 calc R . .
H9B H 0.0672 1.5318 0.2697 0.054 Uiso 1 1 calc R . .
H9C H 0.1302 1.4575 0.2291 0.054 Uiso 1 1 calc R . .
C10 C 0.1701(3) 1.3796(2) 0.3531(2) 0.0165(8) Uani 1 1 d . . .
C11 C 0.0993(3) 1.4764(3) 0.4737(2) 0.0235(10) Uani 1 1 d . . .
H11A H 0.0951 1.5314 0.4695 0.035 Uiso 1 1 calc R . .
H11B H 0.1093 1.4866 0.5291 0.035 Uiso 1 1 calc R . .
H11C H 0.0421 1.4378 0.4498 0.035 Uiso 1 1 calc R . .
C12 C 0.2680(3) 1.4543(2) 0.4648(2) 0.0188(9) Uani 1 1 d . . .
C13 C 0.3176(3) 1.4059(2) 0.4063(2) 0.0178(9) Uani 1 1 d . . .
H13 H 0.3819 1.4040 0.4113 0.021 Uiso 1 1 calc R . .
C14 C 0.2574(3) 1.3596(2) 0.3372(2) 0.0194(9) Uani 1 1 d . . .
H14 H 0.2744 1.3212 0.2882 0.023 Uiso 1 1 calc R . .
C15 C 0.2965(3) 1.5143(2) 0.5490(2) 0.0178(9) Uani 1 1 d . . .
C16 C 0.4021(3) 1.5151(3) 0.5667(2) 0.0217(9) Uani 1 1 d . . .
H16A H 0.4162 1.4548 0.5454 0.026 Uiso 1 1 calc R . .
H16B H 0.4356 1.5449 0.5385 0.026 Uiso 1 1 calc R . .
C17 C 0.4379(3) 1.5585(3) 0.6533(2) 0.0306(11) Uani 1 1 d . . .
H17A H 0.4311 1.6201 0.6737 0.046 Uiso 1 1 calc R . .
H17B H 0.5029 1.5516 0.6595 0.046 Uiso 1 1 calc R . .
H17C H 0.4027 1.5319 0.6826 0.046 Uiso 1 1 calc R . .
C18 C 0.2772(3) 1.6078(2) 0.5654(2) 0.0226(9) Uani 1 1 d . . .
H18A H 0.2106 1.6108 0.5691 0.027 Uiso 1 1 calc R . .
H18B H 0.3096 1.6476 0.6170 0.027 Uiso 1 1 calc R . .
C19 C 0.3064(3) 1.6390(3) 0.5040(3) 0.0319(11) Uani 1 1 d . . .
H19A H 0.3719 1.6347 0.4986 0.048 Uiso 1 1 calc R . .
H19B H 0.2954 1.6992 0.5201 0.048 Uiso 1 1 calc R . .
H19C H 0.2707 1.6033 0.4535 0.048 Uiso 1 1 calc R . .
C20 C 0.2468(3) 1.4803(2) 0.6007(2) 0.0175(9) Uani 1 1 d . . .
C21 C 0.2183(3) 1.5261(3) 0.6735(2) 0.0208(9) Uani 1 1 d . . .
H21 H 0.2193 1.5869 0.6986 0.025 Uiso 1 1 calc R . .
C22 C 0.1876(3) 1.4662(2) 0.7033(2) 0.0211(9) Uani 1 1 d . . .
H22 H 0.1638 1.4785 0.7524 0.025 Uiso 1 1 calc R . .
C23 C 0.1986(3) 1.3860(2) 0.6475(2) 0.0179(9) Uani 1 1 d . . .
C24 C 0.1888(3) 1.3002(2) 0.6538(2) 0.0207(9) Uani 1 1 d . . .
C25 C 0.2841(3) 1.2844(3) 0.6807(2) 0.0271(10) Uani 1 1 d . . .
H25A H 0.2788 1.2254 0.6791 0.032 Uiso 1 1 calc R . .
H25B H 0.3272 1.2863 0.6423 0.032 Uiso 1 1 calc R . .
C26 C 0.3260(4) 1.3479(3) 0.7628(3) 0.0451(14) Uani 1 1 d . . .
H26A H 0.3246 1.4071 0.7676 0.068 Uiso 1 1 calc R . .
H26B H 0.3897 1.3383 0.7709 0.068 Uiso 1 1 calc R . .
H26C H 0.2906 1.3390 0.8023 0.068 Uiso 1 1 calc R . .
C27 C 0.1199(3) 1.2986(3) 0.7130(2) 0.0292(11) Uani 1 1 d . . .
H27A H 0.1446 1.3421 0.7659 0.035 Uiso 1 1 calc R . .
H27B H 0.0616 1.3159 0.6986 0.035 Uiso 1 1 calc R . .
C28 C 0.0993(5) 1.2115(3) 0.7172(3) 0.0573(18) Uani 1 1 d . . .
H28A H 0.0754 1.1676 0.6651 0.086 Uiso 1 1 calc R . .
H28B H 0.0534 1.2154 0.7542 0.086 Uiso 1 1 calc R . .
H28C H 0.1557 1.1955 0.7351 0.086 Uiso 1 1 calc R . .
C29 C 0.1586(3) 1.2306(2) 0.5728(2) 0.0173(9) Uani 1 1 d . . .
C30 C 0.0090(3) 1.2896(3) 0.5566(2) 0.0231(10) Uani 1 1 d . . .
H30A H -0.0241 1.2921 0.5108 0.035 Uiso 1 1 calc R . .
H30B H 0.0415 1.3468 0.5901 0.035 Uiso 1 1 calc R . .
H30C H -0.0348 1.2717 0.5865 0.035 Uiso 1 1 calc R . .
C31 C 0.0657(3) 1.1531(2) 0.4591(2) 0.0168(8) Uani 1 1 d . . .
C32 C 0.1452(3) 1.1147(2) 0.4562(2) 0.0171(9) Uani 1 1 d . . .
H32 H 0.1589 1.0646 0.4139 0.021 Uiso 1 1 calc R . .
C33 C 0.2026(3) 1.1626(2) 0.5267(2) 0.0174(9) Uani 1 1 d . . .
H33 H 0.2612 1.1501 0.5400 0.021 Uiso 1 1 calc R . .
C34 C -0.0179(3) 1.1269(2) 0.4011(2) 0.0178(9) Uani 1 1 d . . .
C35 C -0.0017(3) 1.0428(3) 0.3305(2) 0.0207(9) Uani 1 1 d . . .
H35A H 0.0545 1.0550 0.3079 0.025 Uiso 1 1 calc R . .
H35B H 0.0097 0.9986 0.3504 0.025 Uiso 1 1 calc R . .
C36 C -0.0803(3) 1.0056(3) 0.2654(2) 0.0281(10) Uani 1 1 d . . .
H36A H -0.1349 0.9882 0.2858 0.042 Uiso 1 1 calc R . .
H36B H -0.0629 0.9552 0.2222 0.042 Uiso 1 1 calc R . .
H36C H -0.0936 1.0493 0.2463 0.042 Uiso 1 1 calc R . .
C37 C -0.1056(3) 1.1103(3) 0.4366(2) 0.0207(9) Uani 1 1 d . . .
H37A H -0.1176 1.1654 0.4784 0.025 Uiso 1 1 calc R . .
H37B H -0.1578 1.0909 0.3953 0.025 Uiso 1 1 calc R . .
C38 C -0.1023(3) 1.0435(3) 0.4711(3) 0.0327(11) Uani 1 1 d . . .
H38A H -0.0877 0.9893 0.4310 0.049 Uiso 1 1 calc R . .
H38B H -0.1622 1.0336 0.4888 0.049 Uiso 1 1 calc R . .
H38C H -0.0550 1.0646 0.5159 0.049 Uiso 1 1 calc R . .
C39 C 0.1978(3) 0.6740(3) 0.0033(2) 0.0218(10) Uani 1 1 d . . .
C40 C 0.2118(3) 0.6025(3) -0.0614(2) 0.0288(11) Uani 1 1 d . . .
H40 H 0.1798 0.5461 -0.0785 0.035 Uiso 1 1 calc R . .
C41 C 0.2830(3) 0.6287(3) -0.0979(2) 0.0281(11) Uani 1 1 d . . .
H41 H 0.3073 0.5936 -0.1447 0.034 Uiso 1 1 calc R . .
C42 C 0.3103(3) 0.7143(3) -0.0530(2) 0.0217(9) Uani 1 1 d . . .
C43 C 0.3772(3) 0.7750(3) -0.0708(2) 0.0226(10) Uani 1 1 d . . .
C44 C 0.3249(3) 0.8185(3) -0.1168(2) 0.0267(10) Uani 1 1 d . . .
H44A H 0.2772 0.8489 -0.0848 0.032 Uiso 1 1 calc R . .
H44B H 0.3688 0.8627 -0.1227 0.032 Uiso 1 1 calc R . .
C45 C 0.2793(4) 0.7580(3) -0.1976(3) 0.0420(13) Uani 1 1 d . . .
H45A H 0.3265 0.7345 -0.2326 0.063 Uiso 1 1 calc R . .
H45B H 0.2418 0.7897 -0.2188 0.063 Uiso 1 1 calc R . .
H45C H 0.2401 0.7106 -0.1935 0.063 Uiso 1 1 calc R . .
C46 C 0.4516(3) 0.7255(3) -0.1193(2) 0.0280(11) Uani 1 1 d . . .
H46A H 0.4820 0.6966 -0.0899 0.034 Uiso 1 1 calc R . .
H46B H 0.4212 0.6800 -0.1692 0.034 Uiso 1 1 calc R . .
C47 C 0.5249(4) 0.7811(3) -0.1384(3) 0.0445(15) Uani 1 1 d . . .
H47A H 0.4963 0.8069 -0.1708 0.067 Uiso 1 1 calc R . .
H47B H 0.5704 0.7453 -0.1672 0.067 Uiso 1 1 calc R . .
H47C H 0.5552 0.8269 -0.0895 0.067 Uiso 1 1 calc R . .
C48 C 0.4196(3) 0.8482(3) 0.0053(2) 0.0193(9) Uani 1 1 d . . .
C49 C 0.4974(3) 0.7539(3) 0.0602(2) 0.0254(10) Uani 1 1 d . . .
H49A H 0.4476 0.7081 0.0301 0.038 Uiso 1 1 calc R . .
H49B H 0.5067 0.7573 0.1137 0.038 Uiso 1 1 calc R . .
H49C H 0.5541 0.7412 0.0347 0.038 Uiso 1 1 calc R . .
C50 C 0.5044(3) 0.9186(2) 0.1243(2) 0.0176(9) Uani 1 1 d . . .
C51 C 0.4651(3) 0.9780(3) 0.1053(2) 0.0175(9) Uani 1 1 d . . .
H51 H 0.4716 1.0384 0.1366 0.021 Uiso 1 1 calc R . .
C52 C 0.4131(3) 0.9348(3) 0.0315(2) 0.0188(9) Uani 1 1 d . . .
H52 H 0.3795 0.9613 0.0045 0.023 Uiso 1 1 calc R . .
C53 C 0.5695(3) 0.9312(3) 0.1941(2) 0.0205(9) Uani 1 1 d . . .
C54 C 0.5856(3) 1.0304(3) 0.2455(2) 0.0223(10) Uani 1 1 d . . .
H54A H 0.6086 1.0597 0.2127 0.027 Uiso 1 1 calc R . .
H54B H 0.5257 1.0502 0.2616 0.027 Uiso 1 1 calc R . .
C55 C 0.6531(3) 1.0589(3) 0.3195(2) 0.0341(12) Uani 1 1 d . . .
H55A H 0.6346 1.0261 0.3500 0.051 Uiso 1 1 calc R . .
H55B H 0.6527 1.1206 0.3514 0.051 Uiso 1 1 calc R . .
H55C H 0.7150 1.0482 0.3043 0.051 Uiso 1 1 calc R . .
C56 C 0.6621(3) 0.8985(3) 0.1682(2) 0.0272(10) Uani 1 1 d . . .
H56A H 0.7048 0.9127 0.2157 0.033 Uiso 1 1 calc R . .
H56B H 0.6518 0.8349 0.1399 0.033 Uiso 1 1 calc R . .
C57 C 0.7077(3) 0.9359(4) 0.1156(3) 0.0428(13) Uani 1 1 d . . .
H57A H 0.6652 0.9242 0.0692 0.064 Uiso 1 1 calc R . .
H57B H 0.7635 0.9091 0.0990 0.064 Uiso 1 1 calc R . .
H57C H 0.7238 0.9983 0.1447 0.064 Uiso 1 1 calc R . .
C58 C 0.5249(3) 0.8868(3) 0.2406(2) 0.0195(9) Uani 1 1 d . . .
C59 C 0.5650(3) 0.8557(3) 0.2891(3) 0.0318(11) Uani 1 1 d . . .
H59 H 0.6289 0.8539 0.2973 0.038 Uiso 1 1 calc R . .
C60 C 0.4962(3) 0.8268(3) 0.3250(3) 0.0319(11) Uani 1 1 d . . .
H60 H 0.5040 0.8019 0.3617 0.038 Uiso 1 1 calc R . .
C61 C 0.4144(3) 0.8421(3) 0.2956(2) 0.0211(9) Uani 1 1 d . . .
C62 C 0.3199(3) 0.8318(3) 0.3211(2) 0.0194(9) Uani 1 1 d . . .
C63 C 0.3043(3) 0.9157(3) 0.3916(2) 0.0226(9) Uani 1 1 d . . .
H63A H 0.3134 0.9643 0.3756 0.027 Uiso 1 1 calc R . .
H63B H 0.2395 0.9101 0.4027 0.027 Uiso 1 1 calc R . .
C64 C 0.3655(3) 0.9387(3) 0.4675(2) 0.0333(12) Uani 1 1 d . . .
H64A H 0.3507 0.8955 0.4885 0.050 Uiso 1 1 calc R . .
H64B H 0.3552 0.9957 0.5060 0.050 Uiso 1 1 calc R . .
H64C H 0.4300 0.9399 0.4567 0.050 Uiso 1 1 calc R . .
C65 C 0.3079(3) 0.7541(3) 0.3449(2) 0.0252(10) Uani 1 1 d . . .
H65A H 0.3255 0.7026 0.3020 0.030 Uiso 1 1 calc R . .
H65B H 0.3503 0.7671 0.3922 0.030 Uiso 1 1 calc R . .
C66 C 0.2104(3) 0.7332(3) 0.3616(3) 0.0342(11) Uani 1 1 d . . .
H66A H 0.1921 0.7840 0.4037 0.051 Uiso 1 1 calc R . .
H66B H 0.2082 0.6852 0.3779 0.051 Uiso 1 1 calc R . .
H66C H 0.1683 0.7168 0.3141 0.051 Uiso 1 1 calc R . .
C67 C 0.2493(3) 0.8196(2) 0.2546(2) 0.0158(8) Uani 1 1 d . . .
C68 C 0.2934(3) 0.6769(3) 0.1597(2) 0.0230(10) Uani 1 1 d . . .
H68A H 0.3568 0.6996 0.1827 0.034 Uiso 1 1 calc R . .
H68B H 0.2916 0.6499 0.1024 0.034 Uiso 1 1 calc R . .
H68C H 0.2697 0.6338 0.1786 0.034 Uiso 1 1 calc R . .
C69 C 0.1612(3) 0.7537(2) 0.1376(2) 0.0176(9) Uani 1 1 d . . .
C70 C 0.1305(3) 0.8315(2) 0.1794(2) 0.0175(9) Uani 1 1 d . . .
H70 H 0.0809 0.8537 0.1621 0.021 Uiso 1 1 calc R . .
C71 C 0.1846(3) 0.8729(3) 0.2522(2) 0.0186(9) Uani 1 1 d . . .
H71 H 0.1780 0.9275 0.2923 0.022 Uiso 1 1 calc R . .
C72 C 0.1246(3) 0.6837(3) 0.0583(2) 0.0202(9) Uani 1 1 d . . .
C73 C 0.0383(3) 0.7133(3) 0.0277(2) 0.0250(10) Uani 1 1 d . . .
H73A H -0.0033 0.7315 0.0698 0.030 Uiso 1 1 calc R . .
H73B H 0.0587 0.7643 0.0174 0.030 Uiso 1 1 calc R . .
C74 C -0.0154(3) 0.6446(3) -0.0465(2) 0.0334(12) Uani 1 1 d . . .
H74A H 0.0271 0.6190 -0.0857 0.050 Uiso 1 1 calc R . .
H74B H -0.0601 0.6711 -0.0675 0.050 Uiso 1 1 calc R . .
H74C H -0.0477 0.5996 -0.0339 0.050 Uiso 1 1 calc R . .
C75 C 0.0949(3) 0.5980(3) 0.0666(2) 0.0218(9) Uani 1 1 d . . .
H75A H 0.0682 0.5538 0.0146 0.026 Uiso 1 1 calc R . .
H75B H 0.1502 0.5776 0.0824 0.026 Uiso 1 1 calc R . .
C76 C 0.0250(3) 0.6061(3) 0.1262(2) 0.0316(11) Uani 1 1 d . . .
H76A H 0.0491 0.6524 0.1771 0.047 Uiso 1 1 calc R . .
H76B H 0.0141 0.5515 0.1320 0.047 Uiso 1 1 calc R . .
H76C H -0.0328 0.6195 0.1077 0.047 Uiso 1 1 calc R . .
C77 C 0.4042(3) 1.1940(2) 0.4019(2) 0.0171(9) Uani 1 1 d . . .
C78 C 0.4299(3) 1.1131(2) 0.4108(2) 0.0204(9) Uani 1 1 d . . .
H78A H 0.3880 1.0984 0.4438 0.031 Uiso 1 1 calc R . .
H78B H 0.4930 1.1243 0.4355 0.031 Uiso 1 1 calc R . .
H78C H 0.4250 1.0650 0.3590 0.031 Uiso 1 1 calc R . .
C79 C 0.4644(3) 1.2174(3) 0.3478(2) 0.0230(10) Uani 1 1 d . . .
H79A H 0.4498 1.1738 0.2938 0.035 Uiso 1 1 calc R . .
H79B H 0.5292 1.2195 0.3648 0.035 Uiso 1 1 calc R . .
H79C H 0.4530 1.2739 0.3499 0.035 Uiso 1 1 calc R . .
C80 C 0.4216(3) 1.2674(3) 0.4842(2) 0.0216(9) Uani 1 1 d . . .
H80A H 0.4092 1.3216 0.4815 0.032 Uiso 1 1 calc R . .
H80B H 0.4858 1.2728 0.5047 0.032 Uiso 1 1 calc R . .
H80C H 0.3811 1.2548 0.5191 0.032 Uiso 1 1 calc R . .
C81 C 0.2664(3) 1.1307(2) 0.3023(2) 0.0185(9) Uani 1 1 d . . .
H81 H 0.2082 1.1431 0.2879 0.022 Uiso 1 1 calc R . .
C82 C 0.2936(3) 1.0603(2) 0.2470(2) 0.0206(9) Uani 1 1 d . . .
H82 H 0.3503 1.0460 0.2622 0.025 Uiso 1 1 calc R . .
C83 C 0.1898(3) 1.0288(3) 0.1241(2) 0.0203(9) Uani 1 1 d . . .
C84 C 0.1698(3) 0.9529(3) 0.0432(2) 0.0257(10) Uani 1 1 d . . .
H84A H 0.2268 0.9423 0.0179 0.039 Uiso 1 1 calc R . .
H84B H 0.1252 0.9667 0.0105 0.039 Uiso 1 1 calc R . .
H84C H 0.1445 0.9011 0.0495 0.039 Uiso 1 1 calc R . .
C85 C 0.0967(3) 1.0448(3) 0.1576(2) 0.0227(9) Uani 1 1 d . . .
H85A H 0.0708 0.9943 0.1655 0.034 Uiso 1 1 calc R . .
H85B H 0.0545 1.0549 0.1206 0.034 Uiso 1 1 calc R . .
H85C H 0.1053 1.0955 0.2079 0.034 Uiso 1 1 calc R . .
C86 C 0.2335(3) 1.1076(3) 0.1125(2) 0.0242(10) Uani 1 1 d . . .
H86A H 0.2565 1.1538 0.1637 0.036 Uiso 1 1 calc R . .
H86B H 0.1873 1.1278 0.0864 0.036 Uiso 1 1 calc R . .
H86C H 0.2844 1.0915 0.0799 0.036 Uiso 1 1 calc R . .
C87 C 0.4354(9) 0.5092(8) 0.0890(8) 0.160(5) Uiso 1 1 d D . .
H87 H 0.4851 0.5462 0.0847 0.192 Uiso 1 1 calc RD . .
C88 C 0.3696(9) 0.4754(7) 0.0337(7) 0.147(4) Uiso 1 1 d D . .
H88 H 0.3765 0.4954 -0.0065 0.177 Uiso 1 1 calc RD . .
C89 C 0.2967(9) 0.4213(8) 0.0187(8) 0.160(5) Uiso 1 1 d D . .
H89 H 0.2513 0.4028 -0.0249 0.191 Uiso 1 1 calc RD . .
C90 C 0.2998(10) 0.3932(10) 0.0874(9) 0.189(6) Uiso 1 1 d D . .
H90 H 0.2579 0.3460 0.0845 0.227 Uiso 1 1 calc RD . .
C91 C 0.3589(11) 0.4329(9) 0.1500(9) 0.184(5) Uiso 1 1 d D . .
H91 H 0.3508 0.4211 0.1949 0.221 Uiso 1 1 calc RD . .
C92 C 0.4337(10) 0.4922(9) 0.1531(9) 0.182(5) Uiso 1 1 d D . .
H92 H 0.4791 0.5179 0.1967 0.218 Uiso 1 1 calc RD . .
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
