#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:08:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179953 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/48/7024835.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_7024835
loop_
_publ_author_name
'Cole, Marcus L.'
'Deacon, Glen B.'
'Forsyth, Craig M.'
'Junk, Peter C.'
'Polo Cerón, Dorian'
'Wang, Jun'
_publ_section_title
;
 Steric control of the reduction of carbodiimides by samarium(II) and the
 synthesis of very crowded samarium(III) complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6732
_journal_page_last               6738
_journal_paper_doi               10.1039/b922031c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C77 H97 N6 Sm, C6 D6'
_chemical_formula_sum            'C83 H97 D6 N6 Sm'
_chemical_formula_weight         1341.10
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.565(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6946(2)
_cell_length_b                   24.0285(4)
_cell_length_c                   24.4564(4)
_cell_measurement_reflns_used    9059
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.26
_cell_volume                     7281.3(2)
_computing_cell_refinement       'Bruker Apex2 v2.0'
_computing_data_collection       'Bruker Apex2 v2.0'
_computing_data_reduction        'Bruker Apex2 v2.0'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'thin slice 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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            102410
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.469
_refine_diff_density_min         -4.103
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         16724
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.323
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0039P)²+28.1954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                15474
_reflns_number_total             16724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922031c.txt
_cod_data_source_block           mono
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7024835
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
Sm1 Sm 0.187468(16) 0.668607(8) 0.284712(9) 0.01576(6) Uani 1 1 d .
N1 N 0.2179(3) 0.59346(14) 0.35421(15) 0.0228(7) Uani 1 1 d .
N2 N 0.2613(3) 0.57744(15) 0.26937(16) 0.0268(8) Uani 1 1 d .
N3 N 0.2850(3) 0.72535(13) 0.22857(14) 0.0175(7) Uani 1 1 d .
N4 N 0.3349(3) 0.73283(14) 0.32385(14) 0.0177(7) Uani 1 1 d .
N5 N 0.0308(3) 0.71647(14) 0.30738(14) 0.0175(7) Uani 1 1 d .
N6 N 0.0037(3) 0.66488(14) 0.22569(13) 0.0183(7) Uani 1 1 d .
C1 C 0.2560(3) 0.55920(17) 0.32048(19) 0.0245(9) Uani 1 1 d .
C2 C 0.2226(3) 0.57289(17) 0.40975(18) 0.0225(9) Uani 1 1 d .
C3 C 0.3106(3) 0.58718(18) 0.45230(19) 0.0258(9) Uani 1 1 d .
C4 C 0.3195(4) 0.56458(19) 0.50554(19) 0.0273(9) Uani 1 1 d .
H4 H 0.3794 0.5744 0.5345 0.033 Uiso 1 1 calc R
C5 C 0.2425(4) 0.52784(19) 0.51709(19) 0.0279(10) Uani 1 1 d .
C6 C 0.1551(4) 0.51517(18) 0.47461(19) 0.0275(9) Uani 1 1 d .
H6 H 0.1011 0.4909 0.4824 0.033 Uiso 1 1 calc R
C7 C 0.1432(3) 0.53666(18) 0.42062(19) 0.0250(9) Uani 1 1 d .
C8 C 0.3963(4) 0.6258(2) 0.4406(2) 0.0384(12) Uani 1 1 d .
H8A H 0.4257 0.6109 0.4098 0.058 Uiso 1 1 calc R
H8B H 0.4542 0.6292 0.4742 0.058 Uiso 1 1 calc R
H8C H 0.3647 0.6626 0.4303 0.058 Uiso 1 1 calc R
C9 C 0.2555(4) 0.5020(2) 0.5745(2) 0.0376(11) Uani 1 1 d .
H9A H 0.1901 0.5087 0.5887 0.056 Uiso 1 1 calc R
H9B H 0.3176 0.5188 0.6000 0.056 Uiso 1 1 calc R
H9C H 0.2671 0.4619 0.5719 0.056 Uiso 1 1 calc R
C10 C 0.0499(4) 0.5198(2) 0.3752(2) 0.0334(11) Uani 1 1 d .
H10A H 0.0141 0.5531 0.3568 0.050 Uiso 1 1 calc R
H10B H -0.0015 0.4982 0.3914 0.050 Uiso 1 1 calc R
H10C H 0.0758 0.4969 0.3477 0.050 Uiso 1 1 calc R
C11 C 0.2977(4) 0.53806(17) 0.2336(2) 0.0272(10) Uani 1 1 d .
C12 C 0.4060(4) 0.52115(19) 0.2443(2) 0.0363(12) Uani 1 1 d .
C13 C 0.4336(4) 0.4793(2) 0.2099(3) 0.0443(14) Uani 1 1 d .
H13 H 0.5064 0.4669 0.2168 0.053 Uiso 1 1 calc R
C14 C 0.3597(5) 0.4552(2) 0.1666(3) 0.0501(16) Uani 1 1 d .
C15 C 0.2556(4) 0.4757(2) 0.1553(3) 0.0421(13) Uani 1 1 d .
H15 H 0.2047 0.4613 0.1241 0.050 Uiso 1 1 calc R
C16 C 0.2230(4) 0.51670(19) 0.1882(2) 0.0337(11) Uani 1 1 d .
C17 C 0.4893(4) 0.5453(2) 0.2909(2) 0.0431(13) Uani 1 1 d .
H17A H 0.4763 0.5853 0.2938 0.065 Uiso 1 1 calc R
H17B H 0.5612 0.5394 0.2833 0.065 Uiso 1 1 calc R
H17C H 0.4851 0.5270 0.3262 0.065 Uiso 1 1 calc R
C18 C 0.3910(6) 0.4079(3) 0.1326(4) 0.084(3) Uani 1 1 d .
H18A H 0.3631 0.3728 0.1442 0.126 Uiso 1 1 calc R
H18B H 0.4698 0.4059 0.1389 0.126 Uiso 1 1 calc R
H18C H 0.3603 0.4143 0.0928 0.126 Uiso 1 1 calc R
C19 C 0.1087(4) 0.5374(2) 0.1747(3) 0.0478(14) Uani 1 1 d .
H19A H 0.0777 0.5342 0.2080 0.072 Uiso 1 1 calc R
H19B H 0.0660 0.5151 0.1442 0.072 Uiso 1 1 calc R
H19C H 0.1076 0.5765 0.1631 0.072 Uiso 1 1 calc R
C20 C 0.2891(4) 0.50346(18) 0.3386(2) 0.0274(9) Uani 1 1 d .
C21 C 0.3172(3) 0.45837(18) 0.35665(19) 0.0262(9) Uani 1 1 d .
C22 C 0.3495(3) 0.40395(17) 0.37734(19) 0.0248(9) Uani 1 1 d .
C23 C 0.3216(4) 0.3842(2) 0.4257(2) 0.0324(10) Uani 1 1 d .
H23 H 0.2838 0.4076 0.4462 0.039 Uiso 1 1 calc R
C24 C 0.3486(4) 0.3308(2) 0.4437(2) 0.0407(12) Uani 1 1 d .
H24 H 0.3292 0.3173 0.4766 0.049 Uiso 1 1 calc R
C25 C 0.4036(4) 0.2969(2) 0.4142(2) 0.0405(13) Uani 1 1 d .
H25 H 0.4215 0.2599 0.4267 0.049 Uiso 1 1 calc R
C26 C 0.4329(4) 0.3163(2) 0.3666(2) 0.0381(12) Uani 1 1 d .
H26 H 0.4714 0.2928 0.3466 0.046 Uiso 1 1 calc R
C27 C 0.4066(4) 0.36982(19) 0.3480(2) 0.0304(10) Uani 1 1 d .
H27 H 0.4272 0.3833 0.3153 0.036 Uiso 1 1 calc R
C28 C 0.3480(3) 0.74702(16) 0.27372(16) 0.0161(7) Uani 1 1 d .
H28 H 0.4027 0.7728 0.2700 0.019 Uiso 1 1 calc R
C29 C 0.2982(3) 0.74505(17) 0.17541(15) 0.0164(8) Uani 1 1 d .
C30 C 0.2711(3) 0.80024(17) 0.15826(17) 0.0194(8) Uani 1 1 d .
C31 C 0.2837(3) 0.81761(18) 0.10576(17) 0.0232(9) Uani 1 1 d .
H31 H 0.2656 0.8548 0.0941 0.028 Uiso 1 1 calc R
C32 C 0.3218(3) 0.78202(19) 0.07036(18) 0.0250(9) Uani 1 1 d .
H32 H 0.3300 0.7945 0.0347 0.030 Uiso 1 1 calc R
C33 C 0.3478(3) 0.72818(18) 0.08713(18) 0.0236(9) Uani 1 1 d .
H33 H 0.3743 0.7038 0.0627 0.028 Uiso 1 1 calc R
C34 C 0.3364(3) 0.70862(17) 0.13882(17) 0.0199(8) Uani 1 1 d .
C35 C 0.2330(3) 0.84326(17) 0.19559(18) 0.0229(9) Uani 1 1 d .
H35 H 0.2180 0.8234 0.2290 0.027 Uiso 1 1 calc R
C36 C 0.1292(4) 0.8723(2) 0.1661(2) 0.0361(11) Uani 1 1 d .
H36A H 0.1079 0.8994 0.1916 0.054 Uiso 1 1 calc R
H36B H 0.0718 0.8446 0.1552 0.054 Uiso 1 1 calc R
H36C H 0.1413 0.8915 0.1327 0.054 Uiso 1 1 calc R
C37 C 0.3219(4) 0.88587(19) 0.2164(2) 0.0335(10) Uani 1 1 d .
H37A H 0.2964 0.9133 0.2402 0.050 Uiso 1 1 calc R
H37B H 0.3406 0.9048 0.1843 0.050 Uiso 1 1 calc R
H37C H 0.3858 0.8669 0.2381 0.050 Uiso 1 1 calc R
C38 C 0.3720(4) 0.64982(18) 0.1564(2) 0.0278(10) Uani 1 1 d .
H38 H 0.3348 0.6383 0.1867 0.033 Uiso 1 1 calc R
C39 C 0.3431(5) 0.6078(2) 0.1089(2) 0.0460(14) Uani 1 1 d .
H39A H 0.2648 0.6076 0.0945 0.069 Uiso 1 1 calc R
H39B H 0.3670 0.5707 0.1228 0.069 Uiso 1 1 calc R
H39C H 0.3790 0.6182 0.0787 0.069 Uiso 1 1 calc R
C40 C 0.4915(5) 0.6494(2) 0.1804(3) 0.0489(14) Uani 1 1 d .
H40A H 0.5148 0.6115 0.1919 0.073 Uiso 1 1 calc R
H40B H 0.5080 0.6742 0.2130 0.073 Uiso 1 1 calc R
H40C H 0.5296 0.6624 0.1520 0.073 Uiso 1 1 calc R
C41 C 0.4092(3) 0.75640(16) 0.37072(16) 0.0183(8) Uani 1 1 d .
C42 C 0.3690(3) 0.79264(18) 0.40658(17) 0.0217(8) Uani 1 1 d .
C43 C 0.4407(3) 0.81536(18) 0.45207(17) 0.0243(9) Uani 1 1 d .
H43 H 0.4142 0.8398 0.4765 0.029 Uiso 1 1 calc R
C44 C 0.5499(4) 0.80321(19) 0.46273(19) 0.0278(9) Uani 1 1 d .
H44 H 0.5978 0.8192 0.4940 0.033 Uiso 1 1 calc R
C45 C 0.5883(3) 0.76753(18) 0.42730(19) 0.0255(9) Uani 1 1 d .
H45 H 0.6633 0.7593 0.4345 0.031 Uiso 1 1 calc R
C46 C 0.5197(3) 0.74323(17) 0.38120(18) 0.0217(8) Uani 1 1 d .
C47 C 0.2524(3) 0.8110(2) 0.39324(19) 0.0296(10) Uani 1 1 d .
H47 H 0.2085 0.7801 0.3723 0.035 Uiso 1 1 calc R
C48 C 0.2410(5) 0.8613(3) 0.3547(2) 0.0586(18) Uani 1 1 d .
H48A H 0.1655 0.8735 0.3457 0.088 Uiso 1 1 calc R
H48B H 0.2633 0.8512 0.3201 0.088 Uiso 1 1 calc R
H48C H 0.2867 0.8916 0.3734 0.088 Uiso 1 1 calc R
C49 C 0.2063(4) 0.8242(2) 0.4444(2) 0.0347(11) Uani 1 1 d .
H49A H 0.1307 0.8356 0.4322 0.052 Uiso 1 1 calc R
H49B H 0.2478 0.8545 0.4657 0.052 Uiso 1 1 calc R
H49C H 0.2109 0.7911 0.4682 0.052 Uiso 1 1 calc R
C50 C 0.5680(3) 0.70391(18) 0.34440(19) 0.0258(9) Uani 1 1 d .
H50 H 0.5075 0.6853 0.3177 0.031 Uiso 1 1 calc R
C51 C 0.6361(4) 0.7356(2) 0.3104(2) 0.0327(11) Uani 1 1 d .
H51A H 0.6663 0.7094 0.2872 0.049 Uiso 1 1 calc R
H51B H 0.6949 0.7550 0.3359 0.049 Uiso 1 1 calc R
H51C H 0.5907 0.7629 0.2863 0.049 Uiso 1 1 calc R
C52 C 0.6370(4) 0.6588(2) 0.3794(2) 0.0340(11) Uani 1 1 d .
H52A H 0.6668 0.6341 0.3546 0.051 Uiso 1 1 calc R
H52B H 0.5922 0.6371 0.3996 0.051 Uiso 1 1 calc R
H52C H 0.6962 0.6763 0.4064 0.051 Uiso 1 1 calc R
C53 C -0.0337(3) 0.69494(16) 0.26285(16) 0.0180(8) Uani 1 1 d .
H53 H -0.1092 0.7011 0.2572 0.022 Uiso 1 1 calc R
C54 C -0.0215(3) 0.74908(17) 0.34265(16) 0.0180(8) Uani 1 1 d .
C55 C -0.0277(3) 0.72838(17) 0.39530(17) 0.0208(8) Uani 1 1 d .
C56 C -0.0778(3) 0.76066(19) 0.42963(18) 0.0263(9) Uani 1 1 d .
H56 H -0.0821 0.7469 0.4655 0.032 Uiso 1 1 calc R
C57 C -0.1212(3) 0.81188(19) 0.41293(19) 0.0277(10) Uani 1 1 d .
H57 H -0.1543 0.8334 0.4371 0.033 Uiso 1 1 calc R
C58 C -0.1160(3) 0.83171(19) 0.36066(18) 0.0256(9) Uani 1 1 d .
H58 H -0.1469 0.8669 0.3489 0.031 Uiso 1 1 calc R
C59 C -0.0666(3) 0.80140(17) 0.32465(18) 0.0214(8) Uani 1 1 d .
C60 C 0.0185(3) 0.67256(18) 0.41727(17) 0.0213(8) Uani 1 1 d .
H60 H 0.0446 0.6533 0.3865 0.026 Uiso 1 1 calc R
C61 C -0.0658(4) 0.6350(2) 0.4353(2) 0.0372(12) Uani 1 1 d .
H61A H -0.0325 0.5994 0.4488 0.056 Uiso 1 1 calc R
H61B H -0.1259 0.6285 0.4032 0.056 Uiso 1 1 calc R
H61C H -0.0929 0.6533 0.4654 0.056 Uiso 1 1 calc R
C62 C 0.1149(4) 0.6805(2) 0.4664(2) 0.0356(11) Uani 1 1 d .
H62A H 0.1442 0.6441 0.4799 0.053 Uiso 1 1 calc R
H62B H 0.0915 0.7003 0.4967 0.053 Uiso 1 1 calc R
H62C H 0.1707 0.7023 0.4540 0.053 Uiso 1 1 calc R
C63 C -0.0685(4) 0.8253(2) 0.2669(2) 0.0351(11) Uani 1 1 d .
H63 H -0.0102 0.8071 0.2515 0.042 Uiso 1 1 calc R
C64 C -0.1774(5) 0.8138(2) 0.2271(2) 0.0501(15) Uani 1 1 d .
H64A H -0.1768 0.8289 0.1899 0.075 Uiso 1 1 calc R
H64B H -0.2352 0.8315 0.2417 0.075 Uiso 1 1 calc R
H64C H -0.1899 0.7735 0.2242 0.075 Uiso 1 1 calc R
C65 C -0.0509(4) 0.8883(2) 0.2677(3) 0.0478(15) Uani 1 1 d .
H65A H -0.0520 0.9015 0.2297 0.072 Uiso 1 1 calc R
H65B H 0.0190 0.8972 0.2922 0.072 Uiso 1 1 calc R
H65C H -0.1085 0.9067 0.2819 0.072 Uiso 1 1 calc R
C66 C -0.0785(3) 0.64608(17) 0.18004(17) 0.0202(8) Uani 1 1 d .
C67 C -0.1485(3) 0.60253(17) 0.18720(18) 0.0226(9) Uani 1 1 d .
C68 C -0.2342(4) 0.5892(2) 0.1432(2) 0.0337(11) Uani 1 1 d .
H68 H -0.2829 0.5606 0.1482 0.040 Uiso 1 1 calc R
C69 C -0.2499(4) 0.6165(2) 0.0928(2) 0.0408(13) Uani 1 1 d .
H69 H -0.3095 0.6073 0.0634 0.049 Uiso 1 1 calc R
C70 C -0.1784(4) 0.6575(2) 0.0851(2) 0.0383(12) Uani 1 1 d .
H70 H -0.1883 0.6754 0.0497 0.046 Uiso 1 1 calc R
C71 C -0.0924(4) 0.6732(2) 0.12761(18) 0.0288(9) Uani 1 1 d .
C72 C -0.1326(3) 0.57032(18) 0.24191(19) 0.0240(9) Uani 1 1 d .
H72 H -0.0574 0.5774 0.2635 0.029 Uiso 1 1 calc R
C73 C -0.2098(4) 0.5897(2) 0.2777(2) 0.0395(12) Uani 1 1 d .
H73A H -0.1973 0.5680 0.3125 0.059 Uiso 1 1 calc R
H73B H -0.2844 0.5843 0.2570 0.059 Uiso 1 1 calc R
H73C H -0.1974 0.6292 0.2867 0.059 Uiso 1 1 calc R
C74 C -0.1448(4) 0.5081(2) 0.2321(3) 0.0425(13) Uani 1 1 d .
H74A H -0.0948 0.4957 0.2092 0.064 Uiso 1 1 calc R
H74B H -0.2191 0.4998 0.2125 0.064 Uiso 1 1 calc R
H74C H -0.1286 0.4887 0.2681 0.064 Uiso 1 1 calc R
C75 C -0.0154(4) 0.7177(2) 0.1163(2) 0.0351(11) Uani 1 1 d .
H75 H 0.0314 0.7288 0.1530 0.042 Uiso 1 1 calc R
C76 C -0.0747(5) 0.7697(2) 0.0896(2) 0.0400(12) Uani 1 1 d .
H76A H -0.1209 0.7840 0.1137 0.060 Uiso 1 1 calc R
H76B H -0.1192 0.7602 0.0528 0.060 Uiso 1 1 calc R
H76C H -0.0220 0.7982 0.0853 0.060 Uiso 1 1 calc R
C77 C 0.0576(4) 0.6941(2) 0.0799(2) 0.0421(13) Uani 1 1 d .
H77A H 0.1080 0.7229 0.0733 0.063 Uiso 1 1 calc R
H77B H 0.0135 0.6817 0.0440 0.063 Uiso 1 1 calc R
H77C H 0.0984 0.6624 0.0991 0.063 Uiso 1 1 calc R
C80 C 0.0256(7) 0.5551(3) -0.0090(4) 0.099(3) Uiso 1 1 d D
D80 H 0.0443 0.5928 -0.0135 0.119 Uiso 1 1 calc R
C79 C -0.0513(8) 0.5427(3) 0.0194(4) 0.118(4) Uiso 1 1 d D
D79 H -0.0896 0.5725 0.0317 0.141 Uiso 1 1 calc R
C81 C -0.0779(9) 0.4874(4) 0.0320(5) 0.162(5) Uiso 1 1 d D
D81 H -0.1283 0.4797 0.0546 0.195 Uiso 1 1 calc R
C87 C 0.4061(13) 0.5092(8) -0.0424(8) 0.239(9) Uiso 1 1 d D
D87 H 0.3451 0.5194 -0.0706 0.286 Uiso 1 1 calc R
C85 C 0.3982(11) 0.5036(8) 0.0141(10) 0.241(9) Uiso 1 1 d D
D85 H 0.3298 0.5019 0.0239 0.289 Uiso 1 1 calc R
C86 C 0.494(2) 0.5008(9) 0.0555(4) 0.247(9) Uiso 1 1 d D
D86 H 0.4909 0.5058 0.0936 0.296 Uiso 1 1 calc R
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'
D D 0.0000 0.0000 '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'
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
N2 Sm1 N1 55.84(12) . .
N2 Sm1 N3 98.92(11) . .
N1 Sm1 N3 140.77(11) . .
N2 Sm1 N4 109.78(12) . .
N1 Sm1 N4 101.60(12) . .
N3 Sm1 N4 55.51(11) . .
N2 Sm1 N5 143.97(11) . .
N1 Sm1 N5 101.60(11) . .
N3 Sm1 N5 113.41(11) . .
N4 Sm1 N5 101.73(11) . .
N2 Sm1 N6 102.91(12) . .
N1 Sm1 N6 111.45(11) . .
N3 Sm1 N6 102.79(11) . .
N4 Sm1 N6 142.75(11) . .
N5 Sm1 N6 55.98(11) . .
N2 Sm1 C53 124.94(12) . .
N1 Sm1 C53 107.31(11) . .
N3 Sm1 C53 111.91(11) . .
N4 Sm1 C53 125.27(11) . .
N5 Sm1 C53 27.91(11) . .
N6 Sm1 C53 28.13(11) . .
N2 Sm1 C28 105.90(11) . .
N1 Sm1 C28 123.22(11) . .
N3 Sm1 C28 27.80(11) . .
N4 Sm1 C28 27.72(11) . .
N5 Sm1 C28 110.11(11) . .
N6 Sm1 C28 125.31(11) . .
C53 Sm1 C28 122.78(11) . .
N2 Sm1 C1 28.04(12) . .
N1 Sm1 C1 27.80(12) . .
N3 Sm1 C1 121.83(11) . .
N4 Sm1 C1 107.74(12) . .
N5 Sm1 C1 124.75(11) . .
N6 Sm1 C1 109.50(12) . .
C53 Sm1 C1 119.47(11) . .
C28 Sm1 C1 117.75(11) . .
C1 N1 C2 115.4(3) . .
C1 N1 Sm1 92.9(3) . .
C2 N1 Sm1 151.4(3) . .
C1 N2 C11 116.2(4) . .
C1 N2 Sm1 92.9(2) . .
C11 N2 Sm1 150.7(3) . .
C28 N3 C29 117.5(3) . .
C28 N3 Sm1 92.2(2) . .
C29 N3 Sm1 150.2(3) . .
C28 N4 C41 116.6(3) . .
C28 N4 Sm1 92.3(2) . .
C41 N4 Sm1 150.9(2) . .
C53 N5 C54 115.3(3) . .
C53 N5 Sm1 91.0(2) . .
C54 N5 Sm1 153.4(3) . .
C53 N6 C66 113.5(3) . .
C53 N6 Sm1 90.8(2) . .
C66 N6 Sm1 155.3(3) . .
N1 C1 N2 118.4(4) . .
N1 C1 C20 120.3(4) . .
N2 C1 C20 121.4(4) . .
N1 C1 Sm1 59.4(2) . .
N2 C1 Sm1 59.0(2) . .
C20 C1 Sm1 179.1(3) . .
C3 C2 C7 120.3(4) . .
C3 C2 N1 118.9(4) . .
C7 C2 N1 120.7(4) . .
C4 C3 C2 119.4(4) . .
C4 C3 C8 120.2(4) . .
C2 C3 C8 120.4(4) . .
C5 C4 C3 121.3(4) . .
C6 C5 C4 118.2(4) . .
C6 C5 C9 121.1(4) . .
C4 C5 C9 120.7(4) . .
C5 C6 C7 122.4(4) . .
C6 C7 C2 118.4(4) . .
C6 C7 C10 120.6(4) . .
C2 C7 C10 121.0(4) . .
C16 C11 C12 120.8(4) . .
C16 C11 N2 118.5(4) . .
C12 C11 N2 120.8(5) . .
C11 C12 C13 117.3(5) . .
C11 C12 C17 122.1(4) . .
C13 C12 C17 120.5(5) . .
C14 C13 C12 122.9(5) . .
C13 C14 C15 117.8(5) . .
C13 C14 C18 121.4(6) . .
C15 C14 C18 120.7(6) . .
C14 C15 C16 121.8(5) . .
C11 C16 C15 119.1(5) . .
C11 C16 C19 120.8(4) . .
C15 C16 C19 120.1(5) . .
C21 C20 C1 176.4(5) . .
C20 C21 C22 179.0(6) . .
C23 C22 C27 119.7(4) . .
C23 C22 C21 120.4(4) . .
C27 C22 C21 119.8(4) . .
C24 C23 C22 119.9(5) . .
C25 C24 C23 120.3(5) . .
C24 C25 C26 120.2(4) . .
C25 C26 C27 120.3(5) . .
C26 C27 C22 119.5(5) . .
N4 C28 N3 120.0(3) . .
N4 C28 Sm1 60.0(2) . .
N3 C28 Sm1 60.0(2) . .
C30 C29 C34 119.3(4) . .
C30 C29 N3 120.9(3) . .
C34 C29 N3 119.8(4) . .
C31 C30 C29 119.1(4) . .
C31 C30 C35 117.6(4) . .
C29 C30 C35 123.2(4) . .
C32 C31 C30 121.3(4) . .
C33 C32 C31 119.4(4) . .
C32 C33 C34 121.7(4) . .
C33 C34 C29 119.1(4) . .
C33 C34 C38 119.4(4) . .
C29 C34 C38 121.4(4) . .
C36 C35 C30 112.4(4) . .
C36 C35 C37 110.5(4) . .
C30 C35 C37 110.2(3) . .
C40 C38 C34 109.2(4) . .
C40 C38 C39 110.4(4) . .
C34 C38 C39 113.2(4) . .
C46 C41 C42 120.5(4) . .
C46 C41 N4 120.9(4) . .
C42 C41 N4 118.5(3) . .
C43 C42 C41 118.7(4) . .
C43 C42 C47 119.9(4) . .
C41 C42 C47 121.1(4) . .
C44 C43 C42 121.5(4) . .
C45 C44 C43 119.2(4) . .
C44 C45 C46 121.6(4) . .
C45 C46 C41 118.4(4) . .
C45 C46 C50 118.5(4) . .
C41 C46 C50 123.1(4) . .
C42 C47 C48 108.9(4) . .
C42 C47 C49 114.6(4) . .
C48 C47 C49 109.9(4) . .
C46 C50 C51 111.1(4) . .
C46 C50 C52 111.3(4) . .
C51 C50 C52 109.6(4) . .
N5 C53 N6 122.0(4) . .
N5 C53 Sm1 61.1(2) . .
N6 C53 Sm1 61.1(2) . .
C55 C54 C59 120.2(4) . .
C55 C54 N5 119.1(3) . .
C59 C54 N5 120.6(4) . .
C56 C55 C54 118.8(4) . .
C56 C55 C60 118.1(4) . .
C54 C55 C60 123.1(3) . .
C57 C56 C55 121.7(4) . .
C56 C57 C58 119.3(4) . .
C57 C58 C59 121.6(4) . .
C58 C59 C54 118.5(4) . .
C58 C59 C63 118.2(4) . .
C54 C59 C63 123.3(4) . .
C55 C60 C62 110.5(4) . .
C55 C60 C61 112.4(3) . .
C62 C60 C61 109.7(4) . .
C59 C63 C65 112.8(4) . .
C59 C63 C64 110.5(4) . .
C65 C63 C64 107.3(4) . .
C67 C66 C71 119.9(4) . .
C67 C66 N6 120.8(4) . .
C71 C66 N6 119.3(4) . .
C68 C67 C66 118.9(4) . .
C68 C67 C72 119.7(4) . .
C66 C67 C72 121.4(4) . .
C69 C68 C67 121.4(4) . .
C68 C69 C70 119.5(5) . .
C69 C70 C71 121.8(5) . .
C70 C71 C66 118.4(4) . .
C70 C71 C75 119.3(4) . .
C66 C71 C75 122.2(4) . .
C74 C72 C67 111.9(4) . .
C74 C72 C73 109.6(4) . .
C67 C72 C73 111.8(4) . .
C71 C75 C77 110.0(4) . .
C71 C75 C76 112.2(4) . .
C77 C75 C76 111.1(4) . .
C79 C80 C81 120.4(7) . 3_565
C80 C79 C81 123.4(7) . .
C80 C81 C79 116.0(7) 3_565 .
C86 C87 C85 118.0(9) 3_665 .
C86 C85 C87 118.3(8) . .
C87 C86 C85 122.1(9) 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 N2 2.443(3) .
Sm1 N1 2.452(3) .
Sm1 N3 2.453(3) .
Sm1 N4 2.453(3) .
Sm1 N5 2.463(3) .
Sm1 N6 2.464(3) .
Sm1 C53 2.814(4) .
Sm1 C28 2.831(4) .
Sm1 C1 2.847(4) .
N1 C1 1.329(5) .
N1 C2 1.434(5) .
N2 C1 1.340(6) .
N2 C11 1.432(5) .
N3 C28 1.321(5) .
N3 C29 1.427(5) .
N4 C28 1.318(5) .
N4 C41 1.434(5) .
N5 C53 1.317(5) .
N5 C54 1.431(5) .
N6 C53 1.327(5) .
N6 C66 1.426(5) .
C1 C20 1.444(6) .
C2 C3 1.394(6) .
C2 C7 1.401(6) .
C3 C4 1.393(6) .
C3 C8 1.504(6) .
C4 C5 1.391(6) .
C5 C6 1.379(7) .
C5 C9 1.510(6) .
C6 C7 1.395(6) .
C7 C10 1.493(6) .
C11 C16 1.391(7) .
C11 C12 1.402(6) .
C12 C13 1.404(7) .
C12 C17 1.494(8) .
C13 C14 1.379(9) .
C14 C15 1.381(8) .
C14 C18 1.512(7) .
C15 C16 1.392(6) .
C16 C19 1.502(7) .
C20 C21 1.194(6) .
C21 C22 1.430(6) .
C22 C23 1.389(6) .
C22 C27 1.393(6) .
C23 C24 1.377(7) .
C24 C25 1.374(8) .
C25 C26 1.378(8) .
C26 C27 1.382(6) .
C29 C30 1.411(6) .
C29 C34 1.411(5) .
C30 C31 1.392(6) .
C30 C35 1.526(5) .
C31 C32 1.378(6) .
C32 C33 1.375(6) .
C33 C34 1.385(6) .
C34 C38 1.517(6) .
C35 C36 1.526(6) .
C35 C37 1.527(6) .
C38 C40 1.502(7) .
C38 C39 1.523(7) .
C41 C46 1.406(5) .
C41 C42 1.408(6) .
C42 C43 1.386(6) .
C42 C47 1.511(6) .
C43 C44 1.385(6) .
C44 C45 1.381(6) .
C45 C46 1.394(6) .
C46 C50 1.523(6) .
C47 C48 1.520(8) .
C47 C49 1.526(6) .
C50 C51 1.527(6) .
C50 C52 1.533(6) .
C54 C55 1.398(6) .
C54 C59 1.412(6) .
C55 C56 1.394(5) .
C55 C60 1.515(6) .
C56 C57 1.373(6) .
C57 C58 1.379(6) .
C58 C59 1.392(6) .
C59 C63 1.522(6) .
C60 C62 1.528(6) .
C60 C61 1.536(6) .
C63 C65 1.530(7) .
C63 C64 1.533(8) .
C66 C67 1.408(6) .
C66 C71 1.415(6) .
C67 C68 1.391(6) .
C67 C72 1.521(6) .
C68 C69 1.373(7) .
C69 C70 1.379(7) .
C70 C71 1.386(6) .
C71 C75 1.514(6) .
C72 C74 1.516(6) .
C72 C73 1.522(6) .
C75 C77 1.527(7) .
C75 C76 1.529(7) .
C80 C79 1.349(7) .
C80 C81 1.401(6) 3_565
C79 C81 1.420(8) .
C81 C80 1.401(6) 3_565
C87 C86 1.393(7) 3_665
C87 C85 1.413(8) .
C85 C86 1.407(8) .
C86 C87 1.393(7) 3_665
