#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:53:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324978.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_4324978
loop_
_publ_author_name
'Matthew R. MacDonald'
'Joseph W. Ziller'
'William J. Evans'
_publ_contact_author
; 
Professor William J. Evans
Department of Chemistry
1102 Natural Sciences II
University of California, Irvine
Irvine, CA 92697-2025
;
_publ_contact_author_email       wevans@uci.edu
_publ_contact_author_fax         '1  949 824 2210'
_publ_contact_author_phone       '1  949 824 5174'
_publ_section_title
;
 Coordination and Reductive Chemistry of Tetraphenylborate Complexes of
 Trivalent Rare Earth Metallocene Cations, [(C5Me5)2Ln][(μ-Ph)2BPh2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4092
_journal_page_last               4106
_journal_paper_doi               10.1021/ic2000409
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C78 H117 N18 Sm3'
_chemical_formula_weight         1757.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   27.1898(15)
_cell_length_b                   27.1898(15)
_cell_length_c                   19.8371(11)
_cell_measurement_reflns_used    9573
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.51
_cell_volume                     12700.5(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      148(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            147004
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  0.6214
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5382
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         20210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0249P)²+12.5929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                16679
_reflns_number_total             20210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2000409_si_002_02.cif
_cod_data_source_block           mrm4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_database_code               4324978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
Sm1 Sm 0.950742(5) 0.114646(4) 0.747846(6) 0.01999(3) Uani 1 1 d .
N1 N 1.04696(8) 0.12644(8) 0.75336(11) 0.0283(4) Uani 1 1 d .
N2 N 1.06484(8) 0.09544(8) 0.75163(10) 0.0228(4) Uani 1 1 d .
N3 N 0.93555(9) 0.01848(8) 0.74999(12) 0.0342(5) Uani 1 1 d .
N4 N 0.84284(9) 0.04308(9) 0.74173(11) 0.0312(5) Uani 1 1 d .
C1 C 0.92088(10) 0.10290(10) 0.61455(12) 0.0252(5) Uani 1 1 d .
C2 C 0.97935(10) 0.12084(10) 0.61409(13) 0.0259(5) Uani 1 1 d .
C3 C 1.00922(10) 0.17781(10) 0.63655(13) 0.0286(5) Uani 1 1 d .
C4 C 0.96897(11) 0.19473(10) 0.65115(13) 0.0279(5) Uani 1 1 d .
C5 C 0.91423(10) 0.14852(10) 0.63803(13) 0.0266(5) Uani 1 1 d .
C6 C 0.87455(11) 0.04708(11) 0.58771(14) 0.0343(6) Uani 1 1 d .
H6A H 0.8791 0.0455 0.5389 0.051 Uiso 1 1 calc R
H6B H 0.8375 0.0435 0.5972 0.051 Uiso 1 1 calc R
H6C H 0.8768 0.0159 0.6095 0.051 Uiso 1 1 calc R
C7 C 1.00451(11) 0.08512(11) 0.59117(14) 0.0336(6) Uani 1 1 d .
H7A H 0.9867 0.0662 0.5487 0.050 Uiso 1 1 calc R
H7B H 0.9976 0.0565 0.6255 0.050 Uiso 1 1 calc R
H7C H 1.0455 0.1095 0.5844 0.050 Uiso 1 1 calc R
C8 C 1.07280(11) 0.21582(12) 0.63757(16) 0.0420(7) Uani 1 1 d .
H8A H 1.0849 0.2398 0.5972 0.063 Uiso 1 1 calc R
H8B H 1.0910 0.1925 0.6384 0.063 Uiso 1 1 calc R
H8C H 1.0839 0.2399 0.6778 0.063 Uiso 1 1 calc R
C9 C 0.98405(14) 0.25515(11) 0.66395(15) 0.0429(7) Uani 1 1 d .
H9A H 0.9951 0.2763 0.6214 0.064 Uiso 1 1 calc R
H9B H 1.0158 0.2727 0.6959 0.064 Uiso 1 1 calc R
H9C H 0.9511 0.2558 0.6829 0.064 Uiso 1 1 calc R
C10 C 0.85946(11) 0.14962(12) 0.64103(15) 0.0357(6) Uani 1 1 d .
H10A H 0.8521 0.1611 0.5971 0.054 Uiso 1 1 calc R
H10B H 0.8624 0.1768 0.6755 0.054 Uiso 1 1 calc R
H10C H 0.8282 0.1117 0.6524 0.054 Uiso 1 1 calc R
C11 C 0.91410(10) 0.09808(10) 0.87870(13) 0.0280(5) Uani 1 1 d .
C12 C 0.90024(10) 0.13842(10) 0.85345(13) 0.0269(5) Uani 1 1 d .
C13 C 0.95144(10) 0.18958(10) 0.84150(13) 0.0271(5) Uani 1 1 d .
C14 C 0.99719(10) 0.18077(10) 0.85859(13) 0.0285(5) Uani 1 1 d .
C15 C 0.97391(11) 0.12422(11) 0.88178(13) 0.0294(5) Uani 1 1 d .
C16 C 0.87288(12) 0.03894(11) 0.90330(16) 0.0409(7) Uani 1 1 d .
H16A H 0.8696 0.0393 0.9525 0.061 Uiso 1 1 calc R
H16B H 0.8867 0.0131 0.8906 0.061 Uiso 1 1 calc R
H16C H 0.8356 0.0259 0.8828 0.061 Uiso 1 1 calc R
C17 C 0.84193(11) 0.13163(12) 0.84944(15) 0.0359(6) Uani 1 1 d .
H17A H 0.8376 0.1541 0.8851 0.054 Uiso 1 1 calc R
H17B H 0.8133 0.0915 0.8552 0.054 Uiso 1 1 calc R
H17C H 0.8369 0.1448 0.8054 0.054 Uiso 1 1 calc R
C18 C 0.95494(12) 0.24555(11) 0.82728(15) 0.0375(6) Uani 1 1 d .
H18A H 0.9512 0.2620 0.8696 0.056 Uiso 1 1 calc R
H18B H 0.9243 0.2397 0.7965 0.056 Uiso 1 1 calc R
H18C H 0.9917 0.2715 0.8065 0.056 Uiso 1 1 calc R
C19 C 1.05935(11) 0.22560(12) 0.85763(16) 0.0422(7) Uani 1 1 d .
H19A H 1.0694 0.2466 0.9003 0.063 Uiso 1 1 calc R
H19B H 1.0666 0.2519 0.8202 0.063 Uiso 1 1 calc R
H19C H 1.0824 0.2074 0.8518 0.063 Uiso 1 1 calc R
C20 C 1.00617(13) 0.09645(13) 0.90846(15) 0.0422(7) Uani 1 1 d .
H20A H 0.9964 0.0863 0.9559 0.063 Uiso 1 1 calc R
H20B H 1.0471 0.1229 0.9045 0.063 Uiso 1 1 calc R
H20C H 0.9960 0.0621 0.8823 0.063 Uiso 1 1 calc R
C21 C 0.79770(11) 0.00700(11) 0.73571(14) 0.0341(6) Uani 1 1 d .
C22 C 0.73943(12) -0.03943(14) 0.72627(18) 0.0579(10) Uani 1 1 d .
H22A H 0.7156 -0.0240 0.7108 0.087 Uiso 1 1 calc R
H22B H 0.7247 -0.0594 0.7691 0.087 Uiso 1 1 calc R
H22C H 0.7390 -0.0660 0.6926 0.087 Uiso 1 1 calc R
Sm2 Sm 0.710440(4) 0.214718(4) 0.172312(6) 0.01819(3) Uani 1 1 d .
N5 N 0.61663(8) 0.20804(8) 0.18287(10) 0.0240(4) Uani 1 1 d .
N6 N 0.60014(7) 0.23980(8) 0.17343(9) 0.0204(4) Uani 1 1 d .
N7 N 0.72856(9) 0.31204(8) 0.16359(11) 0.0292(5) Uani 1 1 d .
N8 N 0.81726(9) 0.28178(9) 0.15414(11) 0.0299(5) Uani 1 1 d .
C23 C 0.69979(9) 0.22374(9) 0.30823(12) 0.0221(4) Uani 1 1 d .
C24 C 0.75813(10) 0.24338(10) 0.29805(12) 0.0249(5) Uani 1 1 d .
C25 C 0.76415(10) 0.19642(11) 0.27791(13) 0.0286(5) Uani 1 1 d .
C26 C 0.70916(11) 0.14787(10) 0.27674(12) 0.0283(5) Uani 1 1 d .
C27 C 0.66946(10) 0.16452(10) 0.29490(12) 0.0243(5) Uani 1 1 d .
C28 C 0.67525(11) 0.25969(10) 0.33112(13) 0.0286(5) Uani 1 1 d .
H28A H 0.6920 0.2772 0.3746 0.043 Uiso 1 1 calc R
H28B H 0.6340 0.2359 0.3360 0.043 Uiso 1 1 calc R
H28C H 0.6838 0.2895 0.2977 0.043 Uiso 1 1 calc R
C29 C 0.80468(10) 0.30324(11) 0.31099(14) 0.0345(6) Uani 1 1 d .
H29A H 0.8032 0.3132 0.3581 0.052 Uiso 1 1 calc R
H29B H 0.7997 0.3292 0.2814 0.052 Uiso 1 1 calc R
H29C H 0.8416 0.3063 0.3019 0.052 Uiso 1 1 calc R
C30 C 0.81875(12) 0.19599(14) 0.26636(16) 0.0443(7) Uani 1 1 d .
H30A H 0.8220 0.1711 0.2996 0.066 Uiso 1 1 calc R
H30B H 0.8510 0.2346 0.2712 0.066 Uiso 1 1 calc R
H30C H 0.8187 0.1820 0.2208 0.066 Uiso 1 1 calc R
C31 C 0.69615(15) 0.08736(12) 0.27184(16) 0.0483(8) Uani 1 1 d .
H31A H 0.6913 0.0713 0.3172 0.073 Uiso 1 1 calc R
H31B H 0.7275 0.0862 0.2491 0.073 Uiso 1 1 calc R
H31C H 0.6611 0.0651 0.2460 0.073 Uiso 1 1 calc R
C32 C 0.60678(11) 0.12477(10) 0.30497(14) 0.0339(6) Uani 1 1 d .
H32A H 0.6004 0.1058 0.3488 0.051 Uiso 1 1 calc R
H32B H 0.5923 0.0962 0.2690 0.051 Uiso 1 1 calc R
H32C H 0.5868 0.1464 0.3037 0.051 Uiso 1 1 calc R
C33 C 0.66404(11) 0.18592(11) 0.04743(12) 0.0277(5) Uani 1 1 d .
C34 C 0.64627(10) 0.13344(10) 0.08027(12) 0.0274(5) Uani 1 1 d .
C35 C 0.69445(10) 0.12713(10) 0.08791(13) 0.0268(5) Uani 1 1 d .
C36 C 0.74205(10) 0.17575(10) 0.06148(13) 0.0270(5) Uani 1 1 d .
C37 C 0.72339(11) 0.21211(10) 0.03591(12) 0.0276(5) Uani 1 1 d .
C38 C 0.62674(13) 0.20932(14) 0.02517(14) 0.0420(7) Uani 1 1 d .
H38A H 0.6205 0.2041 -0.0236 0.063 Uiso 1 1 calc R
H38B H 0.6453 0.2499 0.0360 0.063 Uiso 1 1 calc R
H38C H 0.5902 0.1891 0.0486 0.063 Uiso 1 1 calc R
C39 C 0.58661(11) 0.08999(11) 0.10017(15) 0.0385(6) Uani 1 1 d .
H39A H 0.5674 0.0649 0.0618 0.058 Uiso 1 1 calc R
H39B H 0.5659 0.1093 0.1136 0.058 Uiso 1 1 calc R
H39C H 0.5877 0.0674 0.1380 0.058 Uiso 1 1 calc R
C40 C 0.69458(13) 0.07333(11) 0.10684(15) 0.0408(7) Uani 1 1 d .
H40A H 0.6907 0.0513 0.0660 0.061 Uiso 1 1 calc R
H40B H 0.6628 0.0507 0.1373 0.061 Uiso 1 1 calc R
H40C H 0.7304 0.0831 0.1294 0.061 Uiso 1 1 calc R
C41 C 0.80023(11) 0.18283(12) 0.05292(15) 0.0377(6) Uani 1 1 d .
H41A H 0.7987 0.1558 0.0191 0.057 Uiso 1 1 calc R
H41B H 0.8131 0.1756 0.0960 0.057 Uiso 1 1 calc R
H41C H 0.8268 0.2217 0.0381 0.057 Uiso 1 1 calc R
C42 C 0.75859(13) 0.26722(11) -0.00139(14) 0.0408(7) Uani 1 1 d .
H42A H 0.7582 0.2595 -0.0497 0.061 Uiso 1 1 calc R
H42B H 0.7978 0.2858 0.0153 0.061 Uiso 1 1 calc R
H42C H 0.7427 0.2922 0.0060 0.061 Uiso 1 1 calc R
C43 C 0.86394(10) 0.31500(10) 0.15196(13) 0.0287(5) Uani 1 1 d .
C44 C 0.92428(11) 0.35703(12) 0.14968(16) 0.0426(7) Uani 1 1 d .
H44A H 0.9394 0.3659 0.1957 0.064 Uiso 1 1 calc R
H44B H 0.9295 0.3917 0.1279 0.064 Uiso 1 1 calc R
H44C H 0.9445 0.3418 0.1240 0.064 Uiso 1 1 calc R
Sm3 Sm 1.168891(5) 0.613179(5) 0.325870(6) 0.01991(3) Uani 1 1 d .
N9 N 1.25155(8) 0.71104(8) 0.32371(11) 0.0284(4) Uani 1 1 d .
N10 N 1.30039(8) 0.72888(8) 0.32871(10) 0.0230(4) Uani 1 1 d .
N11 N 1.25315(9) 0.60245(9) 0.33405(12) 0.0321(5) Uani 1 1 d .
N12 N 1.13975(9) 0.50723(9) 0.33320(11) 0.0304(5) Uani 1 1 d .
C45 C 1.19023(9) 0.63242(9) 0.19125(12) 0.0220(4) Uani 1 1 d .
C46 C 1.15973(9) 0.66046(9) 0.20761(11) 0.0225(5) Uani 1 1 d .
C47 C 1.10337(9) 0.61861(10) 0.22368(12) 0.0234(5) Uani 1 1 d .
C48 C 1.09874(9) 0.56436(10) 0.21801(12) 0.0238(5) Uani 1 1 d .
C49 C 1.15247(10) 0.57305(10) 0.19741(12) 0.0233(5) Uani 1 1 d .
C50 C 1.25114(10) 0.65962(10) 0.16921(13) 0.0279(5) Uani 1 1 d .
H50A H 1.2534 0.6431 0.1262 0.042 Uiso 1 1 calc R
H50B H 1.2732 0.6530 0.2034 0.042 Uiso 1 1 calc R
H50C H 1.2666 0.7006 0.1636 0.042 Uiso 1 1 calc R
C51 C 1.18081(11) 0.72326(10) 0.20157(13) 0.0295(5) Uani 1 1 d .
H51A H 1.1690 0.7310 0.1580 0.044 Uiso 1 1 calc R
H51B H 1.2223 0.7444 0.2046 0.044 Uiso 1 1 calc R
H51C H 1.1647 0.7351 0.2381 0.044 Uiso 1 1 calc R
C52 C 1.05501(10) 0.63002(11) 0.23010(14) 0.0321(6) Uani 1 1 d .
H52A H 1.0472 0.6410 0.1861 0.048 Uiso 1 1 calc R
H52B H 1.0651 0.6609 0.2624 0.048 Uiso 1 1 calc R
H52C H 1.0211 0.5956 0.2460 0.048 Uiso 1 1 calc R
C53 C 1.04458(10) 0.50824(10) 0.22517(14) 0.0316(5) Uani 1 1 d .
H53A H 1.0218 0.5004 0.1841 0.047 Uiso 1 1 calc R
H53B H 1.0230 0.5098 0.2639 0.047 Uiso 1 1 calc R
H53C H 1.0537 0.4780 0.2322 0.047 Uiso 1 1 calc R
C54 C 1.16722(11) 0.52835(10) 0.17895(13) 0.0294(5) Uani 1 1 d .
H54A H 1.1739 0.5295 0.1303 0.044 Uiso 1 1 calc R
H54B H 1.1358 0.4908 0.1914 0.044 Uiso 1 1 calc R
H54C H 1.2016 0.5356 0.2031 0.044 Uiso 1 1 calc R
C55 C 1.17656(11) 0.65342(13) 0.45332(13) 0.0366(6) Uani 1 1 d .
C56 C 1.15556(14) 0.59517(15) 0.46184(14) 0.0442(7) Uani 1 1 d .
C57 C 1.09984(13) 0.56560(12) 0.43698(14) 0.0418(7) Uani 1 1 d .
C58 C 1.08603(10) 0.60596(11) 0.41194(13) 0.0304(5) Uani 1 1 d .
C59 C 1.13398(10) 0.66040(11) 0.42151(12) 0.0289(5) Uani 1 1 d .
C60 C 1.23340(14) 0.70129(18) 0.47732(17) 0.0662(11) Uani 1 1 d .
H60A H 1.2309 0.7084 0.5253 0.099 Uiso 1 1 calc R
H60B H 1.2434 0.7358 0.4515 0.099 Uiso 1 1 calc R
H60C H 1.2626 0.6907 0.4707 0.099 Uiso 1 1 calc R
C61 C 1.1864(2) 0.5689(2) 0.49667(18) 0.0840(15) Uani 1 1 d .
H61A H 1.1694 0.5548 0.5411 0.126 Uiso 1 1 calc R
H61B H 1.2265 0.5977 0.5021 0.126 Uiso 1 1 calc R
H61C H 1.1832 0.5374 0.4694 0.126 Uiso 1 1 calc R
C62 C 1.05846(19) 0.50283(14) 0.4423(2) 0.0823(15) Uani 1 1 d .
H62A H 1.0352 0.4953 0.4829 0.123 Uiso 1 1 calc R
H62B H 1.0794 0.4822 0.4450 0.123 Uiso 1 1 calc R
H62C H 1.0338 0.4902 0.4025 0.123 Uiso 1 1 calc R
C63 C 1.02754(11) 0.59340(16) 0.39166(15) 0.0500(8) Uani 1 1 d .
H63A H 1.0038 0.5850 0.4319 0.075 Uiso 1 1 calc R
H63B H 1.0106 0.5606 0.3613 0.075 Uiso 1 1 calc R
H63C H 1.0302 0.6265 0.3685 0.075 Uiso 1 1 calc R
C64 C 1.13771(14) 0.71603(12) 0.40458(16) 0.0451(7) Uani 1 1 d .
H64A H 1.1220 0.7276 0.4418 0.068 Uiso 1 1 calc R
H64B H 1.1161 0.7118 0.3634 0.068 Uiso 1 1 calc R
H64C H 1.1775 0.7451 0.3976 0.068 Uiso 1 1 calc R
C65 C 1.13418(11) 0.46322(11) 0.33296(14) 0.0323(6) Uani 1 1 d .
C66 C 1.12606(15) 0.40564(13) 0.3313(2) 0.0567(9) Uani 1 1 d .
H66A H 1.1103 0.3867 0.3745 0.085 Uiso 1 1 calc R
H66B H 1.1627 0.4078 0.3236 0.085 Uiso 1 1 calc R
H66C H 1.0998 0.3840 0.2948 0.085 Uiso 1 1 calc R
C68 C 0.51372(13) -0.08159(14) 0.05155(15) 0.0442(7) Uani 1 1 d .
H68A H 0.5205 -0.0427 0.0532 0.066 Uiso 1 1 calc R
H68B H 0.4974 -0.1007 0.0945 0.066 Uiso 1 1 calc R
H68C H 0.4872 -0.1023 0.0148 0.066 Uiso 1 1 calc R
C67 C 0.56685(12) -0.08030(12) 0.03991(14) 0.0369(6) Uani 1 1 d .
N13 N 0.60822(13) -0.07931(14) 0.02980(16) 0.0606(8) Uani 1 1 d .
N14 N 1.03354(12) 0.45195(13) 0.06018(14) 0.0545(7) Uani 1 1 d .
C69 C 1.05906(13) 0.42951(13) 0.06740(15) 0.0456(7) Uani 1 1 d .
C70 C 1.09056(16) 0.40037(14) 0.07775(18) 0.0568(9) Uani 1 1 d .
H70A H 1.0945 0.3961 0.1262 0.085 Uiso 1 1 calc R
H70B H 1.1283 0.4224 0.0574 0.085 Uiso 1 1 calc R
H70C H 1.0703 0.3628 0.0566 0.085 Uiso 1 1 calc R
C72 C 0.73724(13) -0.06556(14) 0.99059(16) 0.0506(8) Uani 1 1 d .
H72A H 0.7660 -0.0335 1.0169 0.076 Uiso 1 1 calc R
H72B H 0.7525 -0.0898 0.9764 0.076 Uiso 1 1 calc R
H72C H 0.7033 -0.0877 1.0184 0.076 Uiso 1 1 calc R
C71 C 0.72241(13) -0.04453(14) 0.93204(16) 0.0466(7) Uani 1 1 d .
N15 N 0.71101(13) -0.02747(16) 0.88606(17) 0.0712(9) Uani 1 1 d .
C74 C 0.95585(13) 0.21189(14) 0.48531(17) 0.0489(8) Uani 1 1 d .
H74A H 0.9453 0.1896 0.4436 0.073 Uiso 1 1 calc R
H74B H 0.9228 0.2131 0.5031 0.073 Uiso 1 1 calc R
H74C H 0.9688 0.1942 0.5186 0.073 Uiso 1 1 calc R
C73 C 1.00090(15) 0.26881(16) 0.47156(16) 0.0491(8) Uani 1 1 d .
N16 N 1.03620(16) 0.31377(15) 0.46079(18) 0.0738(9) Uani 1 1 d .
C76 C 0.72850(18) 0.15072(18) 0.44808(19) 0.0683(11) Uani 1 1 d .
H76A H 0.7179 0.1648 0.4878 0.102 Uiso 1 1 calc R
H76B H 0.7136 0.1098 0.4527 0.102 Uiso 1 1 calc R
H76C H 0.7125 0.1580 0.4076 0.102 Uiso 1 1 calc R
C75 C 0.7891(2) 0.1793(2) 0.4426(2) 0.0724(12) Uani 1 1 d .
N17 N 0.83720(19) 0.2033(2) 0.4386(2) 0.1104(16) Uani 1 1 d .
N18 N 0.38059(14) 0.02064(13) 0.31350(16) 0.0628(8) Uani 1 1 d .
C77 C 0.40058(14) 0.04206(13) 0.36275(17) 0.0462(7) Uani 1 1 d .
C78 C 0.42530(17) 0.06936(15) 0.42685(18) 0.0624(10) Uani 1 1 d .
H78A H 0.4196 0.1019 0.4333 0.094 Uiso 1 1 calc R
H78B H 0.4661 0.0824 0.4268 0.094 Uiso 1 1 calc R
H78C H 0.4069 0.0421 0.4636 0.094 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'
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
Cnt1 Sm1 N1 96.2 . .
Cnt1 Sm1 N3 111.0 . .
Cnt1 Sm1 N4 95.2 . .
Cnt2 Sm1 N1 97.8 . .
Cnt2 Sm1 N3 110.1 . .
Cnt2 Sm1 N4 94.6 . .
Cnt1 Sm1 Cnt2 138.7 . .
Cnt3 Sm2 N5 96.9 . .
Cnt3 Sm2 N7 108.4 . .
Cnt3 Sm2 N8 94.7 . .
Cnt4 Sm2 N5 97.4 . .
Cnt4 Sm2 N7 113.3 . .
Cnt4 Sm2 N8 95.3 . .
Cnt3 Sm2 Cnt4 138.1 . .
Cnt5 Sm3 N9 97.0 . .
Cnt5 Sm3 N11 110.4 . .
Cnt5 Sm3 N12 95.5 . .
Cnt6 Sm3 N9 98.8 . .
Cnt6 Sm3 N11 112.5 . .
Cnt6 Sm3 N12 95.0 . .
Cnt5 Sm3 Cnt6 136.9 . .
N3 Sm1 N1 74.87(7) . .
N3 Sm1 N4 70.95(7) . .
N1 Sm1 N4 145.81(6) . .
N3 Sm1 C15 89.57(8) . .
N1 Sm1 C15 76.38(7) . .
N4 Sm1 C15 103.86(7) . .
N3 Sm1 C14 118.01(8) . .
N1 Sm1 C14 76.52(7) . .
N4 Sm1 C14 120.83(7) . .
C15 Sm1 C14 30.22(7) . .
N3 Sm1 C11 87.38(8) . .
N1 Sm1 C11 104.70(7) . .
N4 Sm1 C11 74.82(7) . .
C15 Sm1 C11 30.06(7) . .
C14 Sm1 C11 49.63(7) . .
N3 Sm1 C5 118.68(8) . .
N1 Sm1 C5 121.97(7) . .
N4 Sm1 C5 75.54(7) . .
C15 Sm1 C5 148.53(7) . .
C14 Sm1 C5 123.20(7) . .
C11 Sm1 C5 130.31(7) . .
N3 Sm1 C1 90.60(7) . .
N1 Sm1 C1 106.89(7) . .
N4 Sm1 C1 73.05(7) . .
C15 Sm1 C1 176.64(7) . .
C14 Sm1 C1 150.55(7) . .
C11 Sm1 C1 146.61(7) . .
C5 Sm1 C1 30.04(7) . .
N3 Sm1 C2 88.48(7) . .
N1 Sm1 C2 77.64(7) . .
N4 Sm1 C2 100.41(7) . .
C15 Sm1 C2 153.54(7) . .
C14 Sm1 C2 135.80(7) . .
C11 Sm1 C2 174.51(7) . .
C5 Sm1 C2 49.45(7) . .
C1 Sm1 C2 29.81(7) . .
N3 Sm1 C13 135.92(8) . .
N1 Sm1 C13 105.01(7) . .
N4 Sm1 C13 100.02(7) . .
C15 Sm1 C13 49.61(7) . .
C14 Sm1 C13 30.11(7) . .
C11 Sm1 C13 49.32(7) . .
C5 Sm1 C13 99.07(7) . .
C1 Sm1 C13 129.10(7) . .
C2 Sm1 C13 135.27(7) . .
N3 Sm1 C12 113.71(8) . .
N1 Sm1 C12 123.72(7) . .
N4 Sm1 C12 72.62(7) . .
C15 Sm1 C12 49.56(7) . .
C14 Sm1 C12 49.52(7) . .
C11 Sm1 C12 29.93(7) . .
C5 Sm1 C12 102.66(7) . .
C1 Sm1 C12 127.50(7) . .
C2 Sm1 C12 151.64(7) . .
C13 Sm1 C12 29.73(7) . .
N3 Sm1 C4 136.71(8) . .
N1 Sm1 C4 99.66(7) . .
N4 Sm1 C4 104.47(7) . .
C15 Sm1 C4 131.66(7) . .
C14 Sm1 C4 101.51(8) . .
C11 Sm1 C4 134.24(7) . .
C5 Sm1 C4 29.78(7) . .
C1 Sm1 C4 49.10(7) . .
C2 Sm1 C4 49.10(7) . .
C13 Sm1 C4 87.30(7) . .
C12 Sm1 C4 104.95(7) . .
N3 Sm1 C3 114.69(8) . .
N1 Sm1 C3 73.26(7) . .
N4 Sm1 C3 120.93(7) . .
C15 Sm1 C3 133.60(8) . .
C14 Sm1 C3 107.60(8) . .
C11 Sm1 C3 155.54(7) . .
C5 Sm1 C3 49.25(7) . .
C1 Sm1 C3 49.08(7) . .
C2 Sm1 C3 29.76(7) . .
C13 Sm1 C3 106.91(7) . .
C12 Sm1 C3 131.47(7) . .
C4 Sm1 C3 29.69(7) . .
N2 N1 Sm1 134.56(16) . .
N1 N2 N3 179.8(3) . 3_765
N2 N3 Sm1 149.81(18) 2_645 .
C21 N4 Sm1 171.0(2) . .
C2 C1 C5 108.3(2) . .
C2 C1 C6 125.2(2) . .
C5 C1 C6 126.2(2) . .
C2 C1 Sm1 75.44(14) . .
C5 C1 Sm1 74.98(14) . .
C6 C1 Sm1 120.64(17) . .
C1 C2 C3 107.9(2) . .
C1 C2 C7 125.0(2) . .
C3 C2 C7 127.0(2) . .
C1 C2 Sm1 74.75(14) . .
C3 C2 Sm1 75.68(14) . .
C7 C2 Sm1 117.18(16) . .
C4 C3 C2 107.9(2) . .
C4 C3 C8 125.7(2) . .
C2 C3 C8 126.1(2) . .
C4 C3 Sm1 74.92(14) . .
C2 C3 Sm1 74.56(14) . .
C8 C3 Sm1 121.49(18) . .
C5 C4 C3 108.4(2) . .
C5 C4 C9 126.5(2) . .
C3 C4 C9 123.9(2) . .
C5 C4 Sm1 74.44(14) . .
C3 C4 Sm1 75.39(14) . .
C9 C4 Sm1 126.12(18) . .
C4 C5 C1 107.5(2) . .
C4 C5 C10 126.0(2) . .
C1 C5 C10 126.2(2) . .
C4 C5 Sm1 75.78(14) . .
C1 C5 Sm1 74.98(14) . .
C10 C5 Sm1 120.26(17) . .
C15 C11 C12 108.1(2) . .
C15 C11 C16 125.2(2) . .
C12 C11 C16 126.5(2) . .
C15 C11 Sm1 74.07(14) . .
C12 C11 Sm1 75.71(14) . .
C16 C11 Sm1 119.83(18) . .
C13 C12 C11 108.0(2) . .
C13 C12 C17 124.9(2) . .
C11 C12 C17 126.6(2) . .
C13 C12 Sm1 75.02(13) . .
C11 C12 Sm1 74.36(14) . .
C17 C12 Sm1 123.36(17) . .
C12 C13 C14 108.0(2) . .
C12 C13 C18 124.1(2) . .
C14 C13 C18 126.7(2) . .
C12 C13 Sm1 75.25(13) . .
C14 C13 Sm1 73.66(13) . .
C18 C13 Sm1 126.63(18) . .
C15 C14 C13 107.9(2) . .
C15 C14 C19 126.4(2) . .
C13 C14 C19 125.6(2) . .
C15 C14 Sm1 74.73(14) . .
C13 C14 Sm1 76.23(14) . .
C19 C14 Sm1 119.08(17) . .
C11 C15 C14 108.0(2) . .
C11 C15 C20 125.0(2) . .
C14 C15 C20 126.9(2) . .
C11 C15 Sm1 75.87(15) . .
C14 C15 Sm1 75.06(14) . .
C20 C15 Sm1 117.40(17) . .
N4 C21 C22 178.7(3) . .
N7 Sm2 N5 74.20(7) . .
N7 Sm2 N8 71.16(7) . .
N5 Sm2 N8 145.35(6) . .
N7 Sm2 C33 93.48(7) . .
N5 Sm2 C33 75.07(7) . .
N8 Sm2 C33 105.93(7) . .
N7 Sm2 C34 122.15(7) . .
N5 Sm2 C34 77.19(7) . .
N8 Sm2 C34 121.38(7) . .
C33 Sm2 C34 30.21(7) . .
N7 Sm2 C37 89.95(7) . .
N5 Sm2 C37 102.90(7) . .
N8 Sm2 C37 76.40(7) . .
C33 Sm2 C37 30.21(7) . .
C34 Sm2 C37 49.73(7) . .
N7 Sm2 C23 86.89(7) . .
N5 Sm2 C23 76.80(7) . .
N8 Sm2 C23 101.98(7) . .
C33 Sm2 C23 150.62(7) . .
C34 Sm2 C23 132.87(7) . .
C37 Sm2 C23 176.79(7) . .
N7 Sm2 C25 114.46(7) . .
N5 Sm2 C25 123.10(7) . .
N8 Sm2 C25 73.72(7) . .
C33 Sm2 C25 149.31(7) . .
C34 Sm2 C25 123.33(8) . .
C37 Sm2 C25 131.70(7) . .
C23 Sm2 C25 49.63(7) . .
N7 Sm2 C27 114.47(7) . .
N5 Sm2 C27 74.97(7) . .
N8 Sm2 C27 120.83(7) . .
C33 Sm2 C27 130.75(7) . .
C34 Sm2 C27 104.78(7) . .
C37 Sm2 C27 153.07(7) . .
C23 Sm2 C27 30.06(7) . .
C25 Sm2 C27 49.53(7) . .
N7 Sm2 C24 86.90(7) . .
N5 Sm2 C24 105.54(7) . .
N8 Sm2 C24 73.70(7) . .
C33 Sm2 C24 179.35(7) . .
C34 Sm2 C24 149.57(7) . .
C37 Sm2 C24 149.31(7) . .
C23 Sm2 C24 29.91(7) . .
C25 Sm2 C24 30.13(7) . .
C27 Sm2 C24 49.43(7) . .
N7 Sm2 C26 134.39(7) . .
N5 Sm2 C26 102.49(7) . .
N8 Sm2 C26 102.21(7) . .
C33 Sm2 C26 130.41(7) . .
C34 Sm2 C26 100.25(8) . .
C37 Sm2 C26 133.55(7) . .
C23 Sm2 C26 49.36(7) . .
C25 Sm2 C26 29.94(7) . .
C27 Sm2 C26 29.80(7) . .
C24 Sm2 C26 49.34(7) . .
N7 Sm2 C36 115.26(7) . .
N5 Sm2 C36 123.18(7) . .
N8 Sm2 C36 72.65(7) . .
C33 Sm2 C36 49.47(7) . .
C34 Sm2 C36 49.43(7) . .
C37 Sm2 C36 29.79(7) . .
C23 Sm2 C36 152.55(7) . .
C25 Sm2 C36 104.07(7) . .
C27 Sm2 C36 130.08(7) . .
C24 Sm2 C36 129.89(7) . .
C26 Sm2 C36 104.51(7) . .
N7 Sm2 C35 138.62(7) . .
N5 Sm2 C35 106.02(7) . .
N8 Sm2 C35 99.30(7) . .
C33 Sm2 C35 49.26(7) . .
C34 Sm2 C35 29.83(7) . .
C37 Sm2 C35 49.04(7) . .
C23 Sm2 C35 134.16(7) . .
C25 Sm2 C35 100.10(7) . .
C27 Sm2 C35 105.02(7) . .
C24 Sm2 C35 130.20(7) . .
C26 Sm2 C35 86.68(7) . .
C36 Sm2 C35 29.59(7) . .
N6 N5 Sm2 133.94(15) . .
N5 N6 N7 179.6(3) . 3_665
N6 N7 Sm2 147.07(17) 2_655 .
C43 N8 Sm2 172.1(2) . .
C24 C23 C27 107.9(2) . .
C24 C23 C28 125.3(2) . .
C27 C23 C28 126.8(2) . .
C24 C23 Sm2 75.15(13) . .
C27 C23 Sm2 75.06(13) . .
C28 C23 Sm2 117.22(15) . .
C23 C24 C25 108.2(2) . .
C23 C24 C29 124.3(2) . .
C25 C24 C29 127.4(2) . .
C23 C24 Sm2 74.95(13) . .
C25 C24 Sm2 74.90(14) . .
C29 C24 Sm2 119.12(16) . .
C26 C25 C24 107.4(2) . .
C26 C25 C30 125.1(2) . .
C24 C25 C30 127.2(2) . .
C26 C25 Sm2 75.30(14) . .
C24 C25 Sm2 74.97(13) . .
C30 C25 Sm2 120.13(18) . .
C27 C26 C25 108.5(2) . .
C27 C26 C31 124.7(2) . .
C25 C26 C31 125.6(2) . .
C27 C26 Sm2 74.85(13) . .
C25 C26 Sm2 74.76(13) . .
C31 C26 Sm2 126.45(18) . .
C26 C27 C23 107.9(2) . .
C26 C27 C32 125.2(2) . .
C23 C27 C32 126.6(2) . .
C26 C27 Sm2 75.35(13) . .
C23 C27 Sm2 74.88(13) . .
C32 C27 Sm2 120.50(16) . .
C34 C33 C37 108.0(2) . .
C34 C33 C38 126.7(2) . .
C37 C33 C38 125.2(2) . .
C34 C33 Sm2 75.27(14) . .
C37 C33 Sm2 75.77(14) . .
C38 C33 Sm2 117.37(16) . .
C35 C34 C33 107.6(2) . .
C35 C34 C39 125.3(2) . .
C33 C34 C39 127.0(2) . .
C35 C34 Sm2 76.68(13) . .
C33 C34 Sm2 74.52(13) . .
C39 C34 Sm2 117.59(16) . .
C36 C35 C34 108.6(2) . .
C36 C35 C40 123.7(2) . .
C34 C35 C40 126.5(2) . .
C36 C35 Sm2 75.04(13) . .
C34 C35 Sm2 73.49(13) . .
C40 C35 Sm2 127.45(17) . .
C35 C36 C37 107.9(2) . .
C35 C36 C41 125.1(2) . .
C37 C36 C41 126.4(2) . .
C35 C36 Sm2 75.37(13) . .
C37 C36 Sm2 74.17(14) . .
C41 C36 Sm2 123.41(17) . .
C36 C37 C33 107.9(2) . .
C36 C37 C42 126.9(2) . .
C33 C37 C42 125.1(2) . .
C36 C37 Sm2 76.04(14) . .
C33 C37 Sm2 74.03(14) . .
C42 C37 Sm2 119.06(17) . .
N8 C43 C44 179.0(3) . .
N11 Sm3 N9 74.32(7) . .
N11 Sm3 N12 69.37(7) . .
N9 Sm3 N12 143.69(7) . .
N11 Sm3 C59 125.30(8) . .
N9 Sm3 C59 81.27(7) . .
N12 Sm3 C59 120.24(7) . .
N11 Sm3 C49 89.43(7) . .
N9 Sm3 C49 107.04(7) . .
N12 Sm3 C49 73.02(7) . .
C59 Sm3 C49 144.95(7) . .
N11 Sm3 C55 95.62(8) . .
N9 Sm3 C55 74.85(8) . .
N12 Sm3 C55 108.39(8) . .
C59 Sm3 C55 30.11(7) . .
C49 Sm3 C55 174.93(7) . .
N11 Sm3 C45 88.04(7) . .
N9 Sm3 C45 77.62(7) . .
N12 Sm3 C45 100.74(7) . .
C59 Sm3 C45 133.22(7) . .
C49 Sm3 C45 30.23(7) . .
C55 Sm3 C45 150.05(8) . .
N11 Sm3 C48 117.44(7) . .
N9 Sm3 C48 123.11(7) . .
N12 Sm3 C48 75.62(7) . .
C59 Sm3 C48 116.96(7) . .
C49 Sm3 C48 30.18(7) . .
C55 Sm3 C48 144.93(7) . .
C45 Sm3 C48 49.87(7) . .
N11 Sm3 C56 87.80(8) . .
N9 Sm3 C56 100.20(9) . .
N12 Sm3 C56 78.77(9) . .
C59 Sm3 C56 49.34(8) . .
C49 Sm3 C56 150.74(9) . .
C55 Sm3 C56 29.74(9) . .
C45 Sm3 C56 175.70(8) . .
C48 Sm3 C56 133.54(9) . .
N11 Sm3 C46 114.87(7) . .
N9 Sm3 C46 74.26(7) . .
N12 Sm3 C46 121.44(7) . .
C59 Sm3 C46 103.93(7) . .
C49 Sm3 C46 49.62(7) . .
C55 Sm3 C46 127.75(8) . .
C45 Sm3 C46 30.00(6) . .
C48 Sm3 C46 49.67(7) . .
C56 Sm3 C46 153.15(8) . .
N11 Sm3 C47 136.29(7) . .
N9 Sm3 C47 101.16(7) . .
N12 Sm3 C47 104.82(7) . .
C59 Sm3 C47 95.78(7) . .
C49 Sm3 C47 49.48(7) . .
C55 Sm3 C47 125.77(7) . .
C45 Sm3 C47 49.42(7) . .
C48 Sm3 C47 30.05(7) . .
C56 Sm3 C47 134.87(8) . .
C46 Sm3 C47 29.83(7) . .
N11 Sm3 C58 136.81(8) . .
N9 Sm3 C58 110.94(7) . .
N12 Sm3 C58 95.84(7) . .
C59 Sm3 C58 29.94(7) . .
C49 Sm3 C58 126.00(7) . .
C55 Sm3 C58 49.32(8) . .
C45 Sm3 C58 135.12(7) . .
C48 Sm3 C58 95.94(7) . .
C56 Sm3 C58 49.08(8) . .
C46 Sm3 C58 107.49(7) . .
C47 Sm3 C58 86.10(7) . .
N11 Sm3 C57 110.35(9) . .
N9 Sm3 C57 123.74(8) . .
N12 Sm3 C57 71.03(7) . .
C59 Sm3 C57 49.24(8) . .
C49 Sm3 C57 128.54(8) . .
C55 Sm3 C57 49.03(9) . .
C45 Sm3 C57 154.27(9) . .
C48 Sm3 C57 104.58(9) . .
C56 Sm3 C57 29.57(9) . .
C46 Sm3 C57 134.56(8) . .
C47 Sm3 C57 107.84(9) . .
C58 Sm3 C57 29.74(8) . .
N10 N9 Sm3 132.56(16) . .
N9 N10 N11 179.7(3) . 3_775
N10 N11 Sm3 146.04(17) 2_755 .
C65 N12 Sm3 170.6(2) . .
C46 C45 C49 107.9(2) . .
C46 C45 C50 126.8(2) . .
C49 C45 C50 125.2(2) . .
C46 C45 Sm3 75.72(13) . .
C49 C45 Sm3 74.59(13) . .
C50 C45 Sm3 117.13(15) . .
C47 C46 C45 108.0(2) . .
C47 C46 C51 125.0(2) . .
C45 C46 C51 126.7(2) . .
C47 C46 Sm3 75.30(13) . .
C45 C46 Sm3 74.28(13) . .
C51 C46 Sm3 121.69(15) . .
C46 C47 C48 108.4(2) . .
C46 C47 C52 124.2(2) . .
C48 C47 C52 126.1(2) . .
C46 C47 Sm3 74.87(13) . .
C48 C47 Sm3 74.11(13) . .
C52 C47 Sm3 127.35(16) . .
C49 C48 C47 107.49(19) . .
C49 C48 C53 126.8(2) . .
C47 C48 C53 125.3(2) . .
C49 C48 Sm3 74.56(13) . .
C47 C48 Sm3 75.84(13) . .
C53 C48 Sm3 120.68(16) . .
C48 C49 C45 108.2(2) . .
C48 C49 C54 127.2(2) . .
C45 C49 C54 124.4(2) . .
C48 C49 Sm3 75.26(13) . .
C45 C49 Sm3 75.18(13) . .
C54 C49 Sm3 119.73(16) . .
C56 C55 C59 108.0(2) . .
C56 C55 C60 126.7(3) . .
C59 C55 C60 125.3(3) . .
C56 C55 Sm3 75.60(16) . .
C59 C55 Sm3 74.68(14) . .
C60 C55 Sm3 118.51(19) . .
C55 C56 C57 108.6(2) . .
C55 C56 C61 125.5(3) . .
C57 C56 C61 125.8(3) . .
C55 C56 Sm3 74.66(15) . .
C57 C56 Sm3 76.36(16) . .
C61 C56 Sm3 118.7(2) . .
C56 C57 C58 107.9(3) . .
C56 C57 C62 127.3(3) . .
C58 C57 C62 124.5(3) . .
C56 C57 Sm3 74.07(15) . .
C58 C57 Sm3 74.84(14) . .
C62 C57 Sm3 122.3(2) . .
C59 C58 C57 107.5(2) . .
C59 C58 C63 126.2(3) . .
C57 C58 C63 125.3(3) . .
C59 C58 Sm3 73.46(13) . .
C57 C58 Sm3 75.43(14) . .
C63 C58 Sm3 125.76(18) . .
C55 C59 C58 108.0(2) . .
C55 C59 C64 126.0(3) . .
C58 C59 C64 125.9(2) . .
C55 C59 Sm3 75.21(14) . .
C58 C59 Sm3 76.60(14) . .
C64 C59 Sm3 117.16(17) . .
N12 C65 C66 178.7(3) . .
N13 C67 C68 179.0(3) . .
N14 C69 C70 178.7(4) . .
N15 C71 C72 179.4(5) . .
N16 C73 C74 179.6(4) . .
N17 C75 C76 178.2(5) . .
N18 C77 C78 178.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 Cnt1 2.470 .
Sm1 Cnt2 2.454 .
Sm2 Cnt3 2.460 .
Sm2 Cnt4 2.459 .
Sm3 Cnt5 2.454 .
Sm3 Cnt6 2.461 .
Sm1 N3 2.435(2) .
Sm1 N1 2.4739(19) .
Sm1 N4 2.588(2) .
Sm1 C15 2.713(3) .
Sm1 C14 2.717(2) .
Sm1 C11 2.736(3) .
Sm1 C5 2.737(2) .
Sm1 C1 2.738(2) .
Sm1 C2 2.746(2) .
Sm1 C13 2.750(2) .
Sm1 C12 2.753(2) .
Sm1 C4 2.755(2) .
Sm1 C3 2.761(2) .
N1 N2 1.165(3) .
N2 N3 1.169(3) 3_765
N3 N2 1.169(3) 2_645
N4 C21 1.131(3) .
C1 C2 1.411(3) .
C1 C5 1.419(3) .
C1 C6 1.504(3) .
C2 C3 1.414(3) .
C2 C7 1.511(3) .
C3 C4 1.413(3) .
C3 C8 1.507(3) .
C4 C5 1.411(3) .
C4 C9 1.502(3) .
C5 C10 1.505(3) .
C11 C15 1.413(3) .
C11 C12 1.417(3) .
C11 C16 1.509(3) .
C12 C13 1.412(3) .
C12 C17 1.504(3) .
C13 C14 1.420(3) .
C13 C18 1.503(3) .
C14 C15 1.415(3) .
C14 C19 1.511(3) .
C15 C20 1.511(3) .
C21 C22 1.463(4) .
Sm2 N7 2.4435(19) .
Sm2 N5 2.4737(18) .
Sm2 N8 2.568(2) .
Sm2 C33 2.712(2) .
Sm2 C34 2.721(2) .
Sm2 C37 2.734(2) .
Sm2 C23 2.736(2) .
Sm2 C25 2.738(2) .
Sm2 C27 2.738(2) .
Sm2 C24 2.738(2) .
Sm2 C26 2.745(2) .
Sm2 C36 2.758(2) .
Sm2 C35 2.762(2) .
N5 N6 1.170(3) .
N6 N7 1.172(3) 3_665
N7 N6 1.172(3) 2_655
N8 C43 1.132(3) .
C23 C24 1.412(3) .
C23 C27 1.420(3) .
C23 C28 1.503(3) .
C24 C25 1.423(3) .
C24 C29 1.502(3) .
C25 C26 1.416(4) .
C25 C30 1.508(3) .
C26 C27 1.410(3) .
C26 C31 1.503(3) .
C27 C32 1.507(3) .
C33 C34 1.416(3) .
C33 C37 1.419(3) .
C33 C38 1.508(3) .
C34 C35 1.412(3) .
C34 C39 1.505(3) .
C35 C36 1.410(3) .
C35 C40 1.512(3) .
C36 C37 1.412(3) .
C36 C41 1.505(3) .
C37 C42 1.508(3) .
C43 C44 1.458(3) .
Sm3 N11 2.455(2) .
Sm3 N9 2.480(2) .
Sm3 N12 2.582(2) .
Sm3 C59 2.714(2) .
Sm3 C49 2.720(2) .
Sm3 C55 2.721(3) .
Sm3 C45 2.727(2) .
Sm3 C48 2.729(2) .
Sm3 C56 2.733(3) .
Sm3 C46 2.746(2) .
Sm3 C47 2.751(2) .
Sm3 C58 2.754(2) .
Sm3 C57 2.762(3) .
N9 N10 1.168(3) .
N10 N11 1.170(3) 3_775
N11 N10 1.170(3) 2_755
N12 C65 1.128(3) .
C45 C46 1.416(3) .
C45 C49 1.420(3) .
C45 C50 1.502(3) .
C46 C47 1.415(3) .
C46 C51 1.510(3) .
C47 C48 1.421(3) .
C47 C52 1.500(3) .
C48 C49 1.419(3) .
C48 C53 1.507(3) .
C49 C54 1.503(3) .
C55 C56 1.399(4) .
C55 C59 1.412(4) .
C55 C60 1.516(4) .
C56 C57 1.403(4) .
C56 C61 1.511(4) .
C57 C58 1.415(4) .
C57 C62 1.507(4) .
C58 C59 1.413(4) .
C58 C63 1.505(4) .
C59 C64 1.503(4) .
C65 C66 1.468(4) .
C68 C67 1.446(4) .
C67 N13 1.130(4) .
N14 C69 1.139(4) .
C69 C70 1.443(5) .
C72 C71 1.438(4) .
C71 N15 1.134(4) .
C74 C73 1.440(5) .
C73 N16 1.135(5) .
C76 C75 1.432(6) .
C75 N17 1.135(6) .
N18 C77 1.128(4) .
C77 C78 1.456(5) .
