#------------------------------------------------------------------------------
#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/15/4341596.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_4341596
loop_
_publ_author_name
'Deacon, Glen B.'
'Junk, Peter C.'
'Wang, Jun'
'Werner, Daniel'
_publ_section_title
;
 Reactivity of Bulky Formamidinatosamarium(II or III) Complexes with
 C═O and C═S Bonds.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141110081832000
_journal_paper_doi               10.1021/ic502181g
_journal_year                    2014
_chemical_formula_moiety         'C82 H105 K N6 Sm, 1.25(C7 H8)'
_chemical_formula_sum            'C83.75 H115 K N6 Sm'
_chemical_formula_weight         1395.27
_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                 111.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.734(5)
_cell_length_b                   26.888(5)
_cell_length_c                   24.902(5)
_cell_measurement_temperature    100(2)
_cell_volume                     15368(6)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            198965
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.9185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             5924
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1665
_refine_ls_number_reflns         26829
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0408P)²+21.4596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                24812
_reflns_number_total             26829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502181g_si_001.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        15368(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4341596
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
Sm1 Sm 0.149390(5) 1.319420(5) 0.194690(5) 0.020 Uani 1 1 d . . .
K1 K 0.20040(3) 1.24485(2) -0.03022(2) 0.029 Uani 1 1 d . . .
N1 N 0.12116(9) 1.23974(8) 0.23535(9) 0.024 Uani 1 1 d . . .
C1 C 0.15673(10) 1.24771(9) 0.28901(11) 0.022 Uani 1 1 d . . .
H1 H 0.1559 1.2261 0.3189 0.027 Uiso 1 1 calc R . .
Sm2 Sm 0.353250(5) 0.839980(4) 0.237350(5) 0.016 Uani 1 1 d . . .
K2 K 0.39486(2) 0.74042(2) 0.48875(2) 0.026 Uani 1 1 d . . .
N2 N 0.19368(9) 1.28555(8) 0.30189(9) 0.021 Uani 1 1 d . . .
C2 C 0.07747(11) 1.20246(10) 0.22485(12) 0.029 Uani 1 1 d . . .
N3 N 0.08304(9) 1.39630(8) 0.18276(10) 0.025 Uani 1 1 d . . .
C3 C 0.02038(13) 1.21803(12) 0.21565(17) 0.044 Uani 1 1 d . . .
N4 N 0.18058(9) 1.41072(8) 0.20259(10) 0.023 Uani 1 1 d . . .
C4 C -0.02371(15) 1.18244(13) 0.1998(2) 0.064 Uani 1 1 d . . .
H4 H -0.0626 1.1924 0.1929 0.077 Uiso 1 1 calc R . .
N5 N 0.16429(9) 1.29332(8) 0.10244(9) 0.023 Uani 1 1 d . . .
C5 C -0.01214(15) 1.13285(13) 0.1937(2) 0.064 Uani 1 1 d . . .
H5 H -0.0428 1.1091 0.1827 0.077 Uiso 1 1 calc R . .
N6 N 0.18075(9) 1.32603(8) 0.02202(9) 0.022 Uani 1 1 d . . .
C6 C 0.04398(14) 1.11807(12) 0.20384(17) 0.047 Uani 1 1 d . . .
H6 H 0.0517 1.0839 0.2001 0.056 Uiso 1 1 calc R . .
N7 N 0.38299(8) 0.93214(7) 0.25333(9) 0.020 Uani 1 1 d . . .
C7 C 0.08987(12) 1.15206(10) 0.21945(12) 0.030 Uani 1 1 d . . .
N8 N 0.28499(8) 0.91707(8) 0.20737(9) 0.020 Uani 1 1 d . . .
C8 C 0.15036(12) 1.13382(10) 0.22771(12) 0.029 Uani 1 1 d . . .
H8 H 0.1788 1.1600 0.2493 0.035 Uiso 1 1 calc R . .
N9 N 0.39161(8) 0.80728(7) 0.15604(9) 0.019 Uani 1 1 d . . .
C9 C 0.15552(16) 1.12691(13) 0.16895(14) 0.046 Uani 1 1 d . . .
H9A H 0.1269 1.1023 0.1463 0.069 Uiso 1 1 calc R . .
H9B H 0.1948 1.1153 0.1746 0.069 Uiso 1 1 calc R . .
H9C H 0.1482 1.1587 0.1482 0.069 Uiso 1 1 calc R . .
N10 N 0.30776(9) 0.77406(7) 0.16037(9) 0.021 Uani 1 1 d . . .
C10 C 0.16689(14) 1.08544(11) 0.26267(13) 0.037 Uani 1 1 d . . .
H10A H 0.1616 1.0896 0.2995 0.056 Uiso 1 1 calc R . .
H10B H 0.2077 1.0774 0.2702 0.056 Uiso 1 1 calc R . .
H10C H 0.1419 1.0584 0.2406 0.056 Uiso 1 1 calc R . .
N11 N 0.36351(9) 0.79881(7) 0.33384(9) 0.019 Uani 1 1 d . . .
C11 C 0.00540(13) 1.27188(12) 0.22343(18) 0.050 Uani 1 1 d . . .
H11 H 0.0414 1.2922 0.2314 0.061 Uiso 1 1 calc R . .
N12 N 0.37141(9) 0.82844(7) 0.42613(9) 0.020 Uani 1 1 d . . .
C12 C -0.04133(19) 1.29262(15) 0.1693(2) 0.065 Uani 1 1 d . . .
H12A H -0.0281 1.2905 0.1369 0.097 Uiso 1 1 calc R . .
H12B H -0.0489 1.3274 0.1758 0.097 Uiso 1 1 calc R . .
H12C H -0.0772 1.2733 0.1603 0.097 Uiso 1 1 calc R . .
C13 C -0.0132(2) 1.27774(16) 0.2751(2) 0.071 Uani 1 1 d . . .
H13A H -0.0192 1.3131 0.2808 0.107 Uiso 1 1 calc R . .
H13B H 0.0173 1.2644 0.3099 0.107 Uiso 1 1 calc R . .
H13C H -0.0496 1.2595 0.2677 0.107 Uiso 1 1 calc R . .
C14 C 0.23348(11) 1.29137(9) 0.35939(10) 0.021 Uani 1 1 d . . .
C15 C 0.27790(11) 1.25664(9) 0.38651(11) 0.022 Uani 1 1 d . . .
C16 C 0.31812(11) 1.26647(10) 0.44245(11) 0.026 Uani 1 1 d . . .
H16 H 0.3480 1.2430 0.4607 0.031 Uiso 1 1 calc R . .
C17 C 0.31527(12) 1.30974(10) 0.47172(12) 0.029 Uani 1 1 d . . .
H17 H 0.3431 1.3160 0.5095 0.035 Uiso 1 1 calc R . .
C18 C 0.27115(12) 1.34380(10) 0.44498(12) 0.028 Uani 1 1 d . . .
H18 H 0.2691 1.3734 0.4649 0.034 Uiso 1 1 calc R . .
C19 C 0.22985(11) 1.33552(9) 0.38964(11) 0.024 Uani 1 1 d . . .
C20 C 0.28528(11) 1.20960(9) 0.35631(11) 0.022 Uani 1 1 d . . .
H20 H 0.2587 1.2120 0.3148 0.027 Uiso 1 1 calc R . .
C21 C 0.34764(11) 1.20478(11) 0.35829(12) 0.030 Uani 1 1 d . . .
H21A H 0.3594 1.2361 0.3457 0.045 Uiso 1 1 calc R . .
H21B H 0.3495 1.1778 0.3325 0.045 Uiso 1 1 calc R . .
H21C H 0.3740 1.1973 0.3979 0.045 Uiso 1 1 calc R . .
C22 C 0.26832(13) 1.16310(10) 0.38185(13) 0.033 Uani 1 1 d . . .
H22A H 0.2939 1.1598 0.4226 0.049 Uiso 1 1 calc R . .
H22B H 0.2724 1.1337 0.3604 0.049 Uiso 1 1 calc R . .
H22C H 0.2278 1.1660 0.3789 0.049 Uiso 1 1 calc R . .
C23 C 0.17910(11) 1.37088(10) 0.36261(12) 0.026 Uani 1 1 d . . .
H23 H 0.1713 1.3728 0.3203 0.031 Uiso 1 1 calc R . .
C24 C 0.19129(14) 1.42366(11) 0.38694(14) 0.039 Uani 1 1 d . . .
H24A H 0.1941 1.4236 0.4273 0.058 Uiso 1 1 calc R . .
H24B H 0.1595 1.4457 0.3640 0.058 Uiso 1 1 calc R . .
H24C H 0.2280 1.4355 0.3851 0.058 Uiso 1 1 calc R . .
C25 C 0.12472(12) 1.34917(11) 0.36922(13) 0.034 Uani 1 1 d . . .
H25A H 0.1185 1.3151 0.3541 0.050 Uiso 1 1 calc R . .
H25B H 0.0908 1.3696 0.3476 0.050 Uiso 1 1 calc R . .
H25C H 0.1300 1.3489 0.4102 0.050 Uiso 1 1 calc R . .
C26 C 0.12703(11) 1.42748(9) 0.19196(11) 0.024 Uani 1 1 d . . .
H26 H 0.1202 1.4623 0.1909 0.029 Uiso 1 1 calc R . .
C27 C 0.02610(11) 1.41728(10) 0.16793(13) 0.029 Uani 1 1 d . . .
C28 C 0.00953(11) 1.44504(10) 0.20697(14) 0.032 Uani 1 1 d . . .
C29 C -0.04753(13) 1.46370(12) 0.18887(16) 0.042 Uani 1 1 d . . .
H29 H -0.0588 1.4832 0.2148 0.051 Uiso 1 1 calc R . .
C30 C -0.08717(13) 1.45424(12) 0.13436(18) 0.048 Uani 1 1 d . . .
H30 H -0.1257 1.4668 0.1230 0.058 Uiso 1 1 calc R . .
C31 C -0.07149(13) 1.42693(12) 0.09652(17) 0.047 Uani 1 1 d . . .
H31 H -0.0994 1.4208 0.0588 0.057 Uiso 1 1 calc R . .
C32 C -0.01525(13) 1.40771(11) 0.11178(15) 0.041 Uani 1 1 d . . .
C33 C 0.05047(12) 1.45613(11) 0.26783(14) 0.033 Uani 1 1 d . . .
H33 H 0.0843 1.4329 0.2776 0.040 Uiso 1 1 calc R . .
C34 C 0.07387(14) 1.50934(12) 0.27318(16) 0.042 Uani 1 1 d . . .
H34A H 0.0960 1.5135 0.2480 0.063 Uiso 1 1 calc R . .
H34B H 0.0994 1.5158 0.3134 0.063 Uiso 1 1 calc R . .
H34C H 0.0412 1.5328 0.2616 0.063 Uiso 1 1 calc R . .
C35 C 0.02192(15) 1.44837(13) 0.31267(16) 0.046 Uani 1 1 d . . .
H35A H -0.0069 1.4746 0.3084 0.069 Uiso 1 1 calc R . .
H35B H 0.0519 1.4497 0.3518 0.069 Uiso 1 1 calc R . .
H35C H 0.0026 1.4159 0.3064 0.069 Uiso 1 1 calc R . .
C36 C 0.00154(17) 1.37916(18) 0.06887(18) 0.072 Uani 1 1 d . . .
H36 H 0.0318 1.3543 0.0907 0.087 Uiso 1 1 calc R . .
C37 C 0.0279(3) 1.4132(2) 0.0381(3) 0.097 Uani 1 1 d U . .
H37A H -0.0004 1.4390 0.0180 0.146 Uiso 1 1 calc R . .
H37B H 0.0386 1.3942 0.0100 0.146 Uiso 1 1 calc R . .
H37C H 0.0628 1.4288 0.0662 0.146 Uiso 1 1 calc R . .
C38 C -0.0491(2) 1.35091(17) 0.0244(2) 0.074 Uani 1 1 d U . .
H38A H -0.0804 1.3743 0.0040 0.111 Uiso 1 1 calc R . .
H38B H -0.0636 1.3258 0.0441 0.111 Uiso 1 1 calc R . .
H38C H -0.0355 1.3346 -0.0036 0.111 Uiso 1 1 calc R . .
C39 C 0.22542(11) 1.44462(9) 0.20596(11) 0.023 Uani 1 1 d . . .
C40 C 0.21914(11) 1.48300(9) 0.16496(12) 0.027 Uani 1 1 d . . .
C41 C 0.26684(12) 1.51362(10) 0.17196(13) 0.032 Uani 1 1 d . . .
H41 H 0.2627 1.5398 0.1451 0.038 Uiso 1 1 calc R . .
C42 C 0.32007(12) 1.50696(10) 0.21680(14) 0.032 Uani 1 1 d . . .
H42 H 0.3517 1.5287 0.2210 0.039 Uiso 1 1 calc R . .
C43 C 0.32664(11) 1.46841(10) 0.25531(13) 0.028 Uani 1 1 d . . .
H43 H 0.3633 1.4634 0.2857 0.034 Uiso 1 1 calc R . .
C44 C 0.28066(11) 1.43669(9) 0.25061(11) 0.024 Uani 1 1 d . . .
C45 C 0.16375(12) 1.49104(10) 0.11176(12) 0.031 Uani 1 1 d . . .
H45 H 0.1389 1.4608 0.1073 0.037 Uiso 1 1 calc R . .
C46 C 0.17559(16) 1.49665(12) 0.05609(14) 0.046 Uani 1 1 d . . .
H46A H 0.1386 1.4960 0.0227 0.069 Uiso 1 1 calc R . .
H46B H 0.2004 1.4692 0.0530 0.069 Uiso 1 1 calc R . .
H46C H 0.1954 1.5284 0.0568 0.069 Uiso 1 1 calc R . .
C47 C 0.12824(13) 1.53602(10) 0.11823(14) 0.037 Uani 1 1 d . . .
H47A H 0.1509 1.5665 0.1213 0.056 Uiso 1 1 calc R . .
H47B H 0.1193 1.5320 0.1532 0.056 Uiso 1 1 calc R . .
H47C H 0.0918 1.5382 0.0843 0.056 Uiso 1 1 calc R . .
C48 C 0.28981(11) 1.39246(10) 0.29066(12) 0.028 Uani 1 1 d . . .
H48 H 0.2528 1.3873 0.2974 0.034 Uiso 1 1 calc R . .
C49 C 0.30066(12) 1.34545(11) 0.26130(14) 0.034 Uani 1 1 d . . .
H49A H 0.2710 1.3429 0.2221 0.051 Uiso 1 1 calc R . .
H49B H 0.2985 1.3161 0.2838 0.051 Uiso 1 1 calc R . .
H49C H 0.3394 1.3472 0.2592 0.051 Uiso 1 1 calc R . .
C50 C 0.33897(13) 1.39880(14) 0.35001(14) 0.043 Uani 1 1 d . . .
H50A H 0.3763 1.4020 0.3450 0.065 Uiso 1 1 calc R . .
H50B H 0.3402 1.3697 0.3741 0.065 Uiso 1 1 calc R . .
H50C H 0.3319 1.4287 0.3689 0.065 Uiso 1 1 calc R . .
C51 C 0.17263(10) 1.33038(9) 0.07055(11) 0.023 Uani 1 1 d . . .
H51 H 0.1726 1.3632 0.0847 0.027 Uiso 1 1 calc R . .
C52 C 0.16729(11) 1.24494(9) 0.08017(10) 0.023 Uani 1 1 d . . .
C53 C 0.11673(11) 1.22209(10) 0.04021(11) 0.026 Uani 1 1 d . . .
C54 C 0.12113(13) 1.17478(10) 0.01948(12) 0.030 Uani 1 1 d . . .
H54 H 0.0872 1.1594 -0.0072 0.036 Uiso 1 1 calc R . .
C55 C 0.17351(13) 1.14962(10) 0.03665(12) 0.032 Uani 1 1 d . . .
H55 H 0.1757 1.1176 0.0214 0.038 Uiso 1 1 calc R . .
C56 C 0.22296(13) 1.17164(10) 0.07647(11) 0.028 Uani 1 1 d . . .
H56 H 0.2589 1.1541 0.0890 0.034 Uiso 1 1 calc R . .
C57 C 0.22093(11) 1.21903(10) 0.09847(11) 0.024 Uani 1 1 d . . .
C58 C 0.05777(12) 1.24746(11) 0.02237(12) 0.030 Uani 1 1 d . . .
H58 H 0.0647 1.2838 0.0303 0.036 Uiso 1 1 calc R . .
C59 C 0.02090(14) 1.24113(15) -0.04184(14) 0.050 Uani 1 1 d . . .
H59A H 0.0443 1.2496 -0.0648 0.075 Uiso 1 1 calc R . .
H59B H -0.0131 1.2632 -0.0525 0.075 Uiso 1 1 calc R . .
H59C H 0.0078 1.2065 -0.0494 0.075 Uiso 1 1 calc R . .
C60 C 0.02577(16) 1.22797(15) 0.05968(17) 0.054 Uani 1 1 d . . .
H60A H 0.0198 1.1920 0.0538 0.081 Uiso 1 1 calc R . .
H60B H -0.0121 1.2446 0.0488 0.081 Uiso 1 1 calc R . .
H60C H 0.0490 1.2347 0.1005 0.081 Uiso 1 1 calc R . .
C61 C 0.27499(11) 1.24075(10) 0.14461(11) 0.028 Uani 1 1 d . . .
H61 H 0.2695 1.2776 0.1449 0.033 Uiso 1 1 calc R . .
C62 C 0.33110(13) 1.23108(14) 0.13395(15) 0.044 Uani 1 1 d . . .
H62A H 0.3406 1.1956 0.1391 0.066 Uiso 1 1 calc R . .
H62B H 0.3630 1.2504 0.1616 0.066 Uiso 1 1 calc R . .
H62C H 0.3256 1.2411 0.0944 0.066 Uiso 1 1 calc R . .
C63 C 0.28028(15) 1.22083(12) 0.20403(12) 0.040 Uani 1 1 d . . .
H63A H 0.2448 1.2289 0.2110 0.061 Uiso 1 1 calc R . .
H63B H 0.3140 1.2362 0.2341 0.061 Uiso 1 1 calc R . .
H63C H 0.2855 1.1847 0.2050 0.061 Uiso 1 1 calc R . .
C64 C 0.19488(11) 1.36923(9) -0.00315(11) 0.023 Uani 1 1 d . . .
C65 C 0.25250(11) 1.38791(10) 0.01841(12) 0.026 Uani 1 1 d . . .
C66 C 0.26647(13) 1.42759(10) -0.01026(13) 0.033 Uani 1 1 d . . .
H66 H 0.3050 1.4404 0.0041 0.039 Uiso 1 1 calc R . .
C67 C 0.22559(14) 1.44848(11) -0.05882(13) 0.035 Uani 1 1 d . . .
H67 H 0.2359 1.4754 -0.0778 0.042 Uiso 1 1 calc R . .
C68 C 0.16936(13) 1.43009(10) -0.07990(12) 0.032 Uani 1 1 d . . .
H68 H 0.1413 1.4445 -0.1136 0.038 Uiso 1 1 calc R . .
C69 C 0.15289(12) 1.39089(10) -0.05282(11) 0.026 Uani 1 1 d . . .
C70 C 0.29947(12) 1.36559(11) 0.07131(13) 0.031 Uani 1 1 d . . .
H70 H 0.2817 1.3374 0.0852 0.037 Uiso 1 1 calc R . .
C71 C 0.34981(14) 1.34481(14) 0.05679(15) 0.047 Uani 1 1 d . . .
H71A H 0.3352 1.3187 0.0275 0.071 Uiso 1 1 calc R . .
H71B H 0.3794 1.3308 0.0918 0.071 Uiso 1 1 calc R . .
H71C H 0.3672 1.3716 0.0418 0.071 Uiso 1 1 calc R . .
C72 C 0.32316(17) 1.40272(16) 0.12058(15) 0.058 Uani 1 1 d . . .
H72A H 0.3426 1.4300 0.1088 0.086 Uiso 1 1 calc R . .
H72B H 0.3512 1.3861 0.1546 0.086 Uiso 1 1 calc R . .
H72C H 0.2910 1.4161 0.1301 0.086 Uiso 1 1 calc R . .
C73 C 0.09048(12) 1.37140(10) -0.07756(12) 0.029 Uani 1 1 d . . .
H73 H 0.0825 1.3543 -0.0456 0.035 Uiso 1 1 calc R . .
C74 C 0.04455(14) 1.41241(13) -0.10182(16) 0.049 Uani 1 1 d . . .
H74A H 0.0511 1.4387 -0.0728 0.073 Uiso 1 1 calc R . .
H74B H 0.0056 1.3983 -0.1113 0.073 Uiso 1 1 calc R . .
H74C H 0.0477 1.4264 -0.1369 0.073 Uiso 1 1 calc R . .
C75 C 0.08332(15) 1.33331(13) -0.12505(15) 0.045 Uani 1 1 d . . .
H75A H 0.0914 1.3491 -0.1567 0.067 Uiso 1 1 calc R . .
H75B H 0.0433 1.3205 -0.1397 0.067 Uiso 1 1 calc R . .
H75C H 0.1106 1.3058 -0.1093 0.067 Uiso 1 1 calc R . .
C76 C 0.32923(10) 0.94869(9) 0.22483(11) 0.020 Uani 1 1 d . . .
H76 H 0.3225 0.9832 0.2170 0.024 Uiso 1 1 calc R . .
C77 C 0.42954(10) 0.96606(9) 0.27560(11) 0.021 Uani 1 1 d . . .
C78 C 0.48272(10) 0.95203(9) 0.27028(10) 0.021 Uani 1 1 d . . .
C79 C 0.53136(11) 0.98267(10) 0.29305(11) 0.027 Uani 1 1 d . . .
H79 H 0.5667 0.9734 0.2890 0.032 Uiso 1 1 calc R . .
C80 C 0.52903(12) 1.02637(11) 0.32141(13) 0.034 Uani 1 1 d . . .
H80 H 0.5622 1.0473 0.3360 0.041 Uiso 1 1 calc R . .
C81 C 0.47797(13) 1.03915(11) 0.32822(13) 0.035 Uani 1 1 d . . .
H81 H 0.4769 1.0688 0.3485 0.042 Uiso 1 1 calc R . .
C82 C 0.42769(11) 1.00995(10) 0.30624(12) 0.027 Uani 1 1 d . . .
C83 C 0.48628(10) 0.90281(9) 0.24222(11) 0.023 Uani 1 1 d . . .
H83 H 0.4479 0.8972 0.2100 0.027 Uiso 1 1 calc R . .
C84 C 0.53347(11) 0.90043(11) 0.21633(12) 0.030 Uani 1 1 d . . .
H84A H 0.5277 0.9276 0.1885 0.045 Uiso 1 1 calc R . .
H84B H 0.5310 0.8685 0.1966 0.045 Uiso 1 1 calc R . .
H84C H 0.5719 0.9037 0.2473 0.045 Uiso 1 1 calc R . .
C85 C 0.49517(11) 0.86037(10) 0.28601(12) 0.029 Uani 1 1 d . . .
H85A H 0.5354 0.8609 0.3141 0.043 Uiso 1 1 calc R . .
H85B H 0.4875 0.8284 0.2656 0.043 Uiso 1 1 calc R . .
H85C H 0.4683 0.8647 0.3063 0.043 Uiso 1 1 calc R . .
C86 C 0.37447(12) 1.02722(11) 0.31813(13) 0.033 Uani 1 1 d . . .
H86 H 0.3442 1.0006 0.3042 0.040 Uiso 1 1 calc R . .
C87 C 0.38807(15) 1.03499(15) 0.38293(15) 0.049 Uani 1 1 d . . .
H87A H 0.4027 1.0039 0.4038 0.074 Uiso 1 1 calc R . .
H87B H 0.3525 1.0450 0.3886 0.074 Uiso 1 1 calc R . .
H87C H 0.4176 1.0610 0.3977 0.074 Uiso 1 1 calc R . .
C88 C 0.34882(14) 1.07472(12) 0.28423(16) 0.044 Uani 1 1 d . . .
H88A H 0.3775 1.1017 0.2973 0.067 Uiso 1 1 calc R . .
H88B H 0.3135 1.0841 0.2908 0.067 Uiso 1 1 calc R . .
H88C H 0.3391 1.0688 0.2428 0.067 Uiso 1 1 calc R . .
C89 C 0.22788(10) 0.93798(9) 0.18376(11) 0.022 Uani 1 1 d . . .
C90 C 0.20834(11) 0.96783(9) 0.13371(11) 0.025 Uani 1 1 d . . .
C91 C 0.15149(12) 0.98709(11) 0.11498(12) 0.032 Uani 1 1 d . . .
H91 H 0.1382 1.0081 0.0820 0.038 Uiso 1 1 calc R . .
C92 C 0.11463(12) 0.97625(12) 0.14318(13) 0.035 Uani 1 1 d . . .
H92 H 0.0762 0.9894 0.1295 0.042 Uiso 1 1 calc R . .
C93 C 0.13389(11) 0.94607(11) 0.19167(12) 0.031 Uani 1 1 d . . .
H93 H 0.1082 0.9384 0.2109 0.037 Uiso 1 1 calc R . .
C94 C 0.18999(11) 0.92677(10) 0.21284(12) 0.025 Uani 1 1 d . . .
C95 C 0.24508(12) 0.97986(10) 0.09823(12) 0.028 Uani 1 1 d . . .
H95 H 0.2801 0.9577 0.1117 0.034 Uiso 1 1 calc R . .
C96 C 0.26612(14) 1.03372(11) 0.10617(14) 0.039 Uani 1 1 d . . .
H96A H 0.2325 1.0561 0.0955 0.058 Uiso 1 1 calc R . .
H96B H 0.2882 1.0403 0.0814 0.058 Uiso 1 1 calc R . .
H96C H 0.2912 1.0393 0.1467 0.058 Uiso 1 1 calc R . .
C97 C 0.21155(14) 0.96991(12) 0.03374(12) 0.037 Uani 1 1 d . . .
H97A H 0.1795 0.9938 0.0186 0.056 Uiso 1 1 calc R . .
H97B H 0.1958 0.9360 0.0286 0.056 Uiso 1 1 calc R . .
H97C H 0.2379 0.9735 0.0128 0.056 Uiso 1 1 calc R . .
C98 C 0.21156(12) 0.89672(10) 0.26857(13) 0.031 Uani 1 1 d . . .
H98 H 0.2378 0.8701 0.2641 0.037 Uiso 1 1 calc R . .
C99 C 0.24776(14) 0.92967(13) 0.31909(13) 0.042 Uani 1 1 d . . .
H99A H 0.2230 0.9559 0.3250 0.062 Uiso 1 1 calc R . .
H99B H 0.2796 0.9448 0.3104 0.062 Uiso 1 1 calc R . .
H99C H 0.2639 0.9095 0.3542 0.062 Uiso 1 1 calc R . .
C100 C 0.16320(13) 0.87134(12) 0.28272(15) 0.039 Uani 1 1 d . . .
H10D H 0.1805 0.8493 0.3161 0.059 Uiso 1 1 calc R . .
H10E H 0.1387 0.8518 0.2493 0.059 Uiso 1 1 calc R . .
H10F H 0.1394 0.8966 0.2918 0.059 Uiso 1 1 calc R . .
C101 C 0.34674(10) 0.77664(9) 0.13615(10) 0.019 Uani 1 1 d . . .
H101 H 0.3425 0.7561 0.1038 0.023 Uiso 1 1 calc R . .
C102 C 0.42832(10) 0.81177(9) 0.12420(10) 0.019 Uani 1 1 d . . .
C103 C 0.47189(10) 0.77637(9) 0.12831(10) 0.021 Uani 1 1 d . . .
C104 C 0.50908(11) 0.78533(10) 0.09838(11) 0.025 Uani 1 1 d . . .
H104 H 0.5385 0.7617 0.1011 0.030 Uiso 1 1 calc R . .
C105 C 0.50410(11) 0.82741(10) 0.06521(11) 0.027 Uani 1 1 d . . .
H105 H 0.5300 0.8328 0.0456 0.032 Uiso 1 1 calc R . .
C106 C 0.46082(11) 0.86176(10) 0.06079(11) 0.026 Uani 1 1 d . . .
H106 H 0.4571 0.8907 0.0377 0.032 Uiso 1 1 calc R . .
C107 C 0.42284(11) 0.85469(9) 0.08943(10) 0.022 Uani 1 1 d . . .
C108 C 0.48165(12) 0.73010(10) 0.16542(11) 0.027 Uani 1 1 d . . .
H108 H 0.4510 0.7289 0.1826 0.033 Uiso 1 1 calc R . .
C109 C 0.54162(13) 0.73218(14) 0.21510(13) 0.042 Uani 1 1 d . . .
H10G H 0.5723 0.7315 0.1991 0.063 Uiso 1 1 calc R . .
H10H H 0.5460 0.7034 0.2406 0.063 Uiso 1 1 calc R . .
H10I H 0.5447 0.7629 0.2373 0.063 Uiso 1 1 calc R . .
C110 C 0.47717(17) 0.68259(11) 0.13018(15) 0.044 Uani 1 1 d . . .
H11A H 0.4393 0.6816 0.0980 0.066 Uiso 1 1 calc R . .
H11B H 0.4810 0.6535 0.1551 0.066 Uiso 1 1 calc R . .
H11C H 0.5084 0.6822 0.1149 0.066 Uiso 1 1 calc R . .
C111 C 0.37385(11) 0.89136(10) 0.08202(12) 0.026 Uani 1 1 d . . .
H111 H 0.3660 0.8912 0.1186 0.031 Uiso 1 1 calc R . .
C112 C 0.38794(14) 0.94473(11) 0.07102(16) 0.044 Uani 1 1 d . . .
H11D H 0.4247 0.9550 0.1014 0.065 Uiso 1 1 calc R . .
H11E H 0.3565 0.9668 0.0714 0.065 Uiso 1 1 calc R . .
H11F H 0.3917 0.9467 0.0333 0.065 Uiso 1 1 calc R . .
C113 C 0.31862(12) 0.87301(12) 0.03330(13) 0.034 Uani 1 1 d . . .
H11G H 0.3245 0.8739 -0.0035 0.051 Uiso 1 1 calc R . .
H11H H 0.2858 0.8945 0.0308 0.051 Uiso 1 1 calc R . .
H11I H 0.3102 0.8388 0.0414 0.051 Uiso 1 1 calc R . .
C114 C 0.26187(11) 0.73871(9) 0.13855(11) 0.023 Uani 1 1 d . . .
C115 C 0.27148(12) 0.68938(10) 0.15789(12) 0.029 Uani 1 1 d . . .
C116 C 0.22513(13) 0.65614(11) 0.13911(14) 0.038 Uani 1 1 d . . .
H116 H 0.2311 0.6225 0.1516 0.046 Uiso 1 1 calc R . .
C117 C 0.17052(14) 0.67132(12) 0.10252(15) 0.044 Uani 1 1 d . . .
H117 H 0.1391 0.6483 0.0904 0.053 Uiso 1 1 calc R . .
C118 C 0.16166(13) 0.71996(11) 0.08363(14) 0.040 Uani 1 1 d . . .
H118 H 0.1241 0.7300 0.0580 0.048 Uiso 1 1 calc R . .
C119 C 0.20661(11) 0.75449(10) 0.10139(12) 0.029 Uani 1 1 d . . .
C120 C 0.33079(13) 0.67153(11) 0.19958(14) 0.039 Uani 1 1 d . . .
H120 H 0.3550 0.7016 0.2163 0.047 Uiso 1 1 calc R . .
C121 C 0.36202(15) 0.64165(15) 0.16855(17) 0.054 Uani 1 1 d . . .
H12D H 0.4003 0.6314 0.1962 0.082 Uiso 1 1 calc R . .
H12E H 0.3671 0.6621 0.1382 0.082 Uiso 1 1 calc R . .
H12F H 0.3390 0.6121 0.1511 0.082 Uiso 1 1 calc R . .
C122 C 0.32720(15) 0.64132(12) 0.24922(13) 0.042 Uani 1 1 d . . .
H12G H 0.3062 0.6603 0.2689 0.063 Uiso 1 1 calc R . .
H12H H 0.3666 0.6338 0.2766 0.063 Uiso 1 1 calc R . .
H12I H 0.3064 0.6102 0.2344 0.063 Uiso 1 1 calc R . .
C123 C 0.19408(12) 0.80795(10) 0.08026(13) 0.034 Uani 1 1 d . . .
H123 H 0.2312 0.8272 0.0974 0.040 Uiso 1 1 calc R . .
C124 C 0.17422(16) 0.81104(12) 0.01414(15) 0.048 Uani 1 1 d . . .
H12J H 0.2042 0.7965 0.0020 0.072 Uiso 1 1 calc R . .
H12K H 0.1681 0.8459 0.0020 0.072 Uiso 1 1 calc R . .
H12L H 0.1377 0.7926 -0.0038 0.072 Uiso 1 1 calc R . .
C125 C 0.14937(16) 0.83179(13) 0.10062(18) 0.052 Uani 1 1 d . . .
H12M H 0.1121 0.8142 0.0834 0.078 Uiso 1 1 calc R . .
H12N H 0.1442 0.8668 0.0887 0.078 Uiso 1 1 calc R . .
H12O H 0.1630 0.8298 0.1429 0.078 Uiso 1 1 calc R . .
C126 C 0.36711(10) 0.83424(9) 0.37224(11) 0.020 Uani 1 1 d . . .
H126 H 0.3665 0.8675 0.3593 0.024 Uiso 1 1 calc R . .
C127 C 0.36456(10) 0.74956(9) 0.35602(10) 0.019 Uani 1 1 d . . .
C128 C 0.41689(10) 0.72221(9) 0.37625(10) 0.020 Uani 1 1 d . . .
C129 C 0.41651(11) 0.67362(9) 0.39654(11) 0.022 Uani 1 1 d . . .
H129 H 0.4514 0.6547 0.4094 0.027 Uiso 1 1 calc R . .
C130 C 0.36570(12) 0.65284(9) 0.39810(11) 0.026 Uani 1 1 d . . .
H130 H 0.3660 0.6201 0.4124 0.031 Uiso 1 1 calc R . .
C131 C 0.31446(11) 0.68037(9) 0.37852(11) 0.024 Uani 1 1 d . . .
H131 H 0.2798 0.6660 0.3797 0.029 Uiso 1 1 calc R . .
C132 C 0.31264(11) 0.72841(9) 0.35726(10) 0.021 Uani 1 1 d . . .
C133 C 0.47288(11) 0.74403(9) 0.37470(11) 0.022 Uani 1 1 d . . .
H133 H 0.4691 0.7811 0.3736 0.027 Uiso 1 1 calc R . .
C134 C 0.48077(14) 0.72762(13) 0.31961(14) 0.040 Uani 1 1 d . . .
H13D H 0.4817 0.6912 0.3183 0.060 Uiso 1 1 calc R . .
H13E H 0.5174 0.7410 0.3192 0.060 Uiso 1 1 calc R . .
H13F H 0.4482 0.7400 0.2859 0.060 Uiso 1 1 calc R . .
C135 C 0.52698(12) 0.73030(12) 0.42724(13) 0.037 Uani 1 1 d . . .
H13G H 0.5210 0.7395 0.4627 0.056 Uiso 1 1 calc R . .
H13H H 0.5608 0.7482 0.4255 0.056 Uiso 1 1 calc R . .
H13I H 0.5338 0.6944 0.4272 0.056 Uiso 1 1 calc R . .
C136 C 0.25581(11) 0.75717(10) 0.33338(11) 0.025 Uani 1 1 d . . .
H136 H 0.2654 0.7933 0.3404 0.030 Uiso 1 1 calc R . .
C137 C 0.21331(13) 0.74399(11) 0.36251(15) 0.038 Uani 1 1 d . . .
H13J H 0.1996 0.7098 0.3526 0.057 Uiso 1 1 calc R . .
H13K H 0.1800 0.7668 0.3491 0.057 Uiso 1 1 calc R . .
H13L H 0.2330 0.7470 0.4046 0.057 Uiso 1 1 calc R . .
C138 C 0.22754(12) 0.74946(12) 0.26772(13) 0.036 Uani 1 1 d . . .
H13M H 0.2546 0.7602 0.2496 0.054 Uiso 1 1 calc R . .
H13N H 0.1916 0.7691 0.2522 0.054 Uiso 1 1 calc R . .
H13O H 0.2184 0.7142 0.2594 0.054 Uiso 1 1 calc R . .
C139 C 0.37891(11) 0.87287(9) 0.45931(10) 0.022 Uani 1 1 d . . .
C140 C 0.33454(11) 0.88768(9) 0.47914(11) 0.024 Uani 1 1 d . . .
C141 C 0.34375(13) 0.92985(11) 0.51387(12) 0.032 Uani 1 1 d . . .
H141 H 0.3142 0.9404 0.5270 0.038 Uiso 1 1 calc R . .
C142 C 0.39476(14) 0.95658(11) 0.52954(13) 0.036 Uani 1 1 d . . .
H142 H 0.4003 0.9851 0.5535 0.044 Uiso 1 1 calc R . .
C143 C 0.43804(13) 0.94175(11) 0.51024(12) 0.034 Uani 1 1 d . . .
H143 H 0.4732 0.9603 0.5213 0.040 Uiso 1 1 calc R . .
C144 C 0.43118(11) 0.90024(10) 0.47495(11) 0.026 Uani 1 1 d . . .
C145 C 0.27863(11) 0.85791(10) 0.46295(11) 0.026 Uani 1 1 d . . .
H145 H 0.2721 0.8407 0.4254 0.031 Uiso 1 1 calc R . .
C146 C 0.28386(14) 0.81779(12) 0.50852(14) 0.038 Uani 1 1 d . . .
H14A H 0.3188 0.7977 0.5149 0.058 Uiso 1 1 calc R . .
H14B H 0.2493 0.7964 0.4948 0.058 Uiso 1 1 calc R . .
H14C H 0.2868 0.8337 0.5449 0.058 Uiso 1 1 calc R . .
C147 C 0.22466(13) 0.88934(12) 0.45495(14) 0.039 Uani 1 1 d . . .
H14D H 0.2273 0.9026 0.4925 0.059 Uiso 1 1 calc R . .
H14E H 0.1897 0.8686 0.4388 0.059 Uiso 1 1 calc R . .
H14F H 0.2224 0.9169 0.4285 0.059 Uiso 1 1 calc R . .
C148 C 0.48082(11) 0.88392(10) 0.45670(12) 0.028 Uani 1 1 d . . .
H148 H 0.4632 0.8638 0.4205 0.034 Uiso 1 1 calc R . .
C149 C 0.52250(14) 0.85003(13) 0.50221(15) 0.044 Uani 1 1 d . . .
H14G H 0.5409 0.8686 0.5384 0.066 Uiso 1 1 calc R . .
H14H H 0.5526 0.8379 0.4887 0.066 Uiso 1 1 calc R . .
H14I H 0.5009 0.8217 0.5090 0.066 Uiso 1 1 calc R . .
C150 C 0.51408(14) 0.92666(12) 0.44292(15) 0.041 Uani 1 1 d . . .
H15A H 0.4865 0.9494 0.4154 0.061 Uiso 1 1 calc R . .
H15B H 0.5410 0.9134 0.4259 0.061 Uiso 1 1 calc R . .
H15C H 0.5361 0.9447 0.4786 0.061 Uiso 1 1 calc R . .
C151 C 0.4342(2) 1.0851(2) 0.1730(2) 0.085 Uiso 1 1 d . . .
H15D H 0.4243 1.0541 0.1880 0.128 Uiso 1 1 calc R . .
H15E H 0.3987 1.1045 0.1539 0.128 Uiso 1 1 calc R . .
H15F H 0.4614 1.1044 0.2051 0.128 Uiso 1 1 calc R . .
C152 C 0.46168(17) 1.07339(14) 0.13097(16) 0.052 Uiso 1 1 d . . .
C153 C 0.51635(18) 1.05376(16) 0.15012(19) 0.062 Uiso 1 1 d . . .
H153 H 0.5358 1.0489 0.1906 0.074 Uiso 1 1 calc R . .
C154 C 0.5454(2) 1.0404(2) 0.1140(2) 0.082 Uiso 1 1 d . . .
H154 H 0.5839 1.0274 0.1294 0.099 Uiso 1 1 calc R . .
C155 C 0.5180(2) 1.0464(2) 0.0578(2) 0.083 Uiso 1 1 d . . .
H155 H 0.5373 1.0370 0.0328 0.100 Uiso 1 1 calc R . .
C156 C 0.4655(2) 1.06475(17) 0.0351(2) 0.067 Uiso 1 1 d . . .
H156 H 0.4478 1.0681 -0.0058 0.081 Uiso 1 1 calc R . .
C157 C 0.4333(2) 1.08028(19) 0.0708(2) 0.075 Uiso 1 1 d . . .
H157 H 0.3954 1.0943 0.0544 0.091 Uiso 1 1 calc R . .
C158 C 0.13085(17) 0.63062(15) 0.23832(15) 0.054 Uani 1 1 d . . .
H15G H 0.1477 0.6323 0.2085 0.081 Uiso 1 1 calc R . .
H15H H 0.1238 0.6644 0.2490 0.081 Uiso 1 1 calc R . .
H15I H 0.0940 0.6123 0.2233 0.081 Uiso 1 1 calc R . .
C159 C 0.17236(13) 0.60436(12) 0.29067(13) 0.037 Uani 1 1 d . . .
C160 C 0.16958(12) 0.61026(11) 0.34516(13) 0.032 Uani 1 1 d . . .
H160 H 0.1414 0.6321 0.3498 0.038 Uiso 1 1 calc R . .
C161 C 0.20703(13) 0.58494(11) 0.39243(13) 0.034 Uani 1 1 d . . .
H161 H 0.2044 0.5893 0.4292 0.041 Uiso 1 1 calc R . .
C162 C 0.24859(14) 0.55317(12) 0.38665(16) 0.043 Uani 1 1 d . . .
H162 H 0.2745 0.5358 0.4193 0.052 Uiso 1 1 calc R . .
C163 C 0.25193(15) 0.54705(13) 0.33326(18) 0.053 Uani 1 1 d . . .
H163 H 0.2803 0.5254 0.3289 0.064 Uiso 1 1 calc R . .
C164 C 0.21450(15) 0.57207(14) 0.28630(16) 0.049 Uani 1 1 d . . .
H164 H 0.2173 0.5673 0.2496 0.059 Uiso 1 1 calc R . .
C203 C 0.0038(6) 1.0694(4) 0.0140(6) 0.102 Uiso 0.50 1 d PD A -1
H203 H 0.0172 1.1012 0.0080 0.122 Uiso 0.50 1 calc PR A -1
C204 C -0.0317(7) 1.0664(5) 0.0464(8) 0.141 Uiso 0.50 1 d PD A -1
H204 H -0.0419 1.0954 0.0622 0.169 Uiso 0.50 1 calc PR A -1
C205 C -0.0504(5) 1.0229(4) 0.0542(5) 0.101 Uiso 0.50 1 d PD A -1
H205 H -0.0733 1.0204 0.0773 0.122 Uiso 0.50 1 calc PR A -1
C206 C -0.0386(5) 0.9821(4) 0.0311(5) 0.086 Uiso 0.50 1 d PD A -1
H206 H -0.0551 0.9516 0.0370 0.103 Uiso 0.50 1 calc PR A -1
C201 C -0.0033(6) 0.9812(3) -0.0013(6) 0.087 Uiso 0.50 1 d PD A -1
C200 C 0.0113(10) 0.9448(6) -0.0248(10) 0.171 Uiso 0.50 1 d PD A -1
H20A H 0.0292 0.9191 0.0044 0.257 Uiso 0.50 1 calc PR A -1
H20B H 0.0393 0.9558 -0.0416 0.257 Uiso 0.50 1 calc PR A -1
H20C H -0.0233 0.9311 -0.0553 0.257 Uiso 0.50 1 calc PR A -1
C202 C 0.0194(5) 1.0307(4) -0.0083(5) 0.080 Uiso 0.50 1 d PD A -1
H202 H 0.0449 1.0343 -0.0287 0.096 Uiso 0.50 1 calc PR A -1
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'
K K 0.2009 0.2494 '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
N5 Sm1 N4 101.08(7) . .
N5 Sm1 N1 106.02(7) . .
N4 Sm1 N1 152.40(7) . .
N5 Sm1 N3 114.45(7) . .
N4 Sm1 N3 53.30(7) . .
N1 Sm1 N3 117.17(7) . .
N5 Sm1 N2 132.00(7) . .
N4 Sm1 N2 104.69(7) . .
N1 Sm1 N2 52.18(7) . .
N3 Sm1 N2 113.45(7) . .
N6 K1 C18 157.93(7) . 4_585
N6 K1 C17 133.76(7) . 4_585
C18 K1 C17 25.34(7) 4_585 4_585
N6 K1 C19 167.77(7) . 4_585
C18 K1 C19 25.32(7) 4_585 4_585
C17 K1 C19 44.72(7) 4_585 4_585
N6 K1 C16 121.24(7) . 4_585
C18 K1 C16 43.95(7) 4_585 4_585
C17 K1 C16 24.94(7) 4_585 4_585
C19 K1 C16 51.35(7) 4_585 4_585
N6 K1 C14 142.49(7) . 4_585
C18 K1 C14 44.28(6) 4_585 4_585
C17 K1 C14 51.56(7) 4_585 4_585
C19 K1 C14 25.31(6) 4_585 4_585
C16 K1 C14 43.55(7) 4_585 4_585
N6 K1 C15 124.56(7) . 4_585
C18 K1 C15 51.25(7) 4_585 4_585
C17 K1 C15 44.04(7) 4_585 4_585
C19 K1 C15 44.10(6) 4_585 4_585
C16 K1 C15 24.70(6) 4_585 4_585
C14 K1 C15 24.63(6) 4_585 4_585
C1 N1 C2 118.4(2) . .
C1 N1 Sm1 95.00(15) . .
C2 N1 Sm1 144.24(17) . .
N1 C1 N2 120.7(2) . .
N1 C1 H1 119.6 . .
N2 C1 H1 119.6 . .
N10 Sm2 N11 105.43(7) . .
N10 Sm2 N7 143.90(7) . .
N11 Sm2 N7 110.31(7) . .
N10 Sm2 N8 106.35(7) . .
N11 Sm2 N8 116.03(7) . .
N7 Sm2 N8 52.74(6) . .
N10 Sm2 N9 52.04(6) . .
N11 Sm2 N9 128.64(6) . .
N7 Sm2 N9 105.73(6) . .
N8 Sm2 N9 114.75(6) . .
N12 K2 C104 126.84(7) . 4_576
N12 K2 C105 140.12(7) . 4_576
C104 K2 C105 24.82(7) 4_576 4_576
N12 K2 C103 128.60(6) . 4_576
C104 K2 C103 24.85(6) 4_576 4_576
C105 K2 C103 43.65(7) 4_576 4_576
N12 K2 C106 163.29(7) . 4_576
C104 K2 C106 42.68(7) 4_576 4_576
C105 K2 C106 24.23(7) 4_576 4_576
C103 K2 C106 49.63(6) 4_576 4_576
N12 K2 C102 144.95(6) . 4_576
C104 K2 C102 42.51(6) 4_576 4_576
C105 K2 C102 49.58(6) 4_576 4_576
C103 K2 C102 23.97(6) 4_576 4_576
C106 K2 C102 41.73(6) 4_576 4_576
N12 K2 C107 168.45(6) . 4_576
C104 K2 C107 49.16(6) 4_576 4_576
C105 K2 C107 42.16(6) 4_576 4_576
C103 K2 C107 42.17(6) 4_576 4_576
C106 K2 C107 23.41(6) 4_576 4_576
C102 K2 C107 23.65(6) 4_576 4_576
C1 N2 C14 119.2(2) . .
C1 N2 Sm1 91.79(15) . .
C14 N2 Sm1 148.94(16) . .
C7 C2 C3 120.8(2) . .
C7 C2 N1 121.2(2) . .
C3 C2 N1 117.8(2) . .
C26 N3 C27 117.4(2) . .
C26 N3 Sm1 92.34(15) . .
C27 N3 Sm1 149.92(16) . .
C4 C3 C2 118.3(3) . .
C4 C3 C11 119.1(3) . .
C2 C3 C11 122.6(3) . .
C26 N4 C39 119.7(2) . .
C26 N4 Sm1 93.47(15) . .
C39 N4 Sm1 146.15(16) . .
C5 C4 C3 121.4(3) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C51 N5 C52 114.0(2) . .
C51 N5 Sm1 115.78(16) . .
C52 N5 Sm1 130.19(15) . .
C6 C5 C4 119.6(3) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C51 N6 C64 118.9(2) . .
C51 N6 K1 130.02(17) . .
C64 N6 K1 109.42(15) . .
C5 C6 C7 121.5(3) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C76 N7 C77 120.1(2) . .
C76 N7 Sm2 93.92(14) . .
C77 N7 Sm2 145.89(16) . .
C6 C7 C2 118.3(3) . .
C6 C7 C8 119.1(3) . .
C2 C7 C8 122.6(2) . .
C76 N8 C89 116.9(2) . .
C76 N8 Sm2 92.80(14) . .
C89 N8 Sm2 150.33(16) . .
C7 C8 C9 109.9(3) . .
C7 C8 C10 113.1(2) . .
C9 C8 C10 109.9(2) . .
C7 C8 H8 107.9 . .
C9 C8 H8 107.9 . .
C10 C8 H8 107.9 . .
C101 N9 C102 117.9(2) . .
C101 N9 Sm2 90.19(14) . .
C102 N9 Sm2 151.08(15) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C101 N10 C114 118.4(2) . .
C101 N10 Sm2 96.59(15) . .
C114 N10 Sm2 144.91(16) . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C126 N11 C127 113.5(2) . .
C126 N11 Sm2 108.70(16) . .
C127 N11 Sm2 137.76(15) . .
C12 C11 C3 112.2(3) . .
C12 C11 C13 109.9(3) . .
C3 C11 C13 111.6(3) . .
C12 C11 H11 107.6 . .
C3 C11 H11 107.6 . .
C13 C11 H11 107.6 . .
C126 N12 C139 115.8(2) . .
C126 N12 K2 126.52(16) . .
C139 N12 K2 115.76(15) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 N2 122.5(2) . .
C15 C14 C19 119.3(2) . .
N2 C14 C19 118.1(2) . .
C15 C14 K1 78.21(14) . 4_586
N2 C14 K1 121.16(15) . 4_586
C19 C14 K1 73.82(14) . 4_586
C16 C15 C14 119.3(2) . .
C16 C15 C20 118.5(2) . .
C14 C15 C20 122.1(2) . .
C16 C15 K1 75.04(14) . 4_586
C14 C15 K1 77.16(14) . 4_586
C20 C15 K1 120.38(15) . 4_586
C17 C16 C15 121.6(2) . .
C17 C16 K1 75.12(16) . 4_586
C15 C16 K1 80.26(15) . 4_586
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
K1 C16 H16 115.9 4_586 .
C16 C17 C18 119.0(2) . .
C16 C17 K1 79.94(16) . 4_586
C18 C17 K1 76.08(16) . 4_586
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
K1 C17 H17 114.2 4_586 .
C17 C18 C19 121.6(2) . .
C17 C18 K1 78.57(16) . 4_586
C19 C18 K1 79.46(15) . 4_586
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
K1 C18 H18 113.0 4_586 .
C18 C19 C14 119.2(2) . .
C18 C19 C23 121.2(2) . .
C14 C19 C23 119.4(2) . .
C18 C19 K1 75.22(15) . 4_586
C14 C19 K1 80.87(14) . 4_586
C23 C19 K1 110.87(16) . 4_586
C15 C20 C21 111.1(2) . .
C15 C20 C22 111.9(2) . .
C21 C20 C22 110.3(2) . .
C15 C20 H20 107.8 . .
C21 C20 H20 107.8 . .
C22 C20 H20 107.8 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 C24 113.4(2) . .
C19 C23 C25 109.2(2) . .
C24 C23 C25 111.3(2) . .
C19 C23 H23 107.6 . .
C24 C23 H23 107.6 . .
C25 C23 H23 107.6 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N3 C26 N4 120.9(2) . .
N3 C26 H26 119.6 . .
N4 C26 H26 119.6 . .
C28 C27 C32 119.4(3) . .
C28 C27 N3 123.0(3) . .
C32 C27 N3 117.5(3) . .
C27 C28 C29 119.1(3) . .
C27 C28 C33 122.8(2) . .
C29 C28 C33 118.1(3) . .
C30 C29 C28 120.9(3) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C31 C30 C29 120.2(3) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 121.6(3) . .
C30 C31 H31 119.2 . .
C32 C31 H31 119.2 . .
C31 C32 C27 118.8(3) . .
C31 C32 C36 120.6(3) . .
C27 C32 C36 120.6(3) . .
C28 C33 C34 111.3(3) . .
C28 C33 C35 112.6(2) . .
C34 C33 C35 108.9(3) . .
C28 C33 H33 108.0 . .
C34 C33 H33 108.0 . .
C35 C33 H33 108.0 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 C32 110.0(4) . .
C37 C36 C38 109.2(4) . .
C32 C36 C38 113.8(4) . .
C37 C36 H36 107.9 . .
C32 C36 H36 107.9 . .
C38 C36 H36 107.9 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N4 C39 C40 123.6(2) . .
N4 C39 C44 117.0(2) . .
C40 C39 C44 119.2(2) . .
C41 C40 C39 118.6(3) . .
C41 C40 C45 118.0(2) . .
C39 C40 C45 123.4(2) . .
C42 C41 C40 122.0(3) . .
C42 C41 H41 119.0 . .
C40 C41 H41 119.0 . .
C43 C42 C41 119.2(2) . .
C43 C42 H42 120.4 . .
C41 C42 H42 120.4 . .
C42 C43 C44 121.4(3) . .
C42 C43 H43 119.3 . .
C44 C43 H43 119.3 . .
C43 C44 C39 119.5(2) . .
C43 C44 C48 120.6(2) . .
C39 C44 C48 119.9(2) . .
C40 C45 C46 112.9(3) . .
C40 C45 C47 112.6(2) . .
C46 C45 C47 109.1(2) . .
C40 C45 H45 107.3 . .
C46 C45 H45 107.3 . .
C47 C45 H45 107.3 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C44 C48 C49 110.1(2) . .
C44 C48 C50 114.7(2) . .
C49 C48 C50 109.5(2) . .
C44 C48 H48 107.4 . .
C49 C48 H48 107.4 . .
C50 C48 H48 107.4 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N6 C51 N5 126.6(2) . .
N6 C51 H51 116.7 . .
N5 C51 H51 116.7 . .
C57 C52 C53 119.3(2) . .
C57 C52 N5 120.1(2) . .
C53 C52 N5 120.6(2) . .
C54 C53 C52 119.1(2) . .
C54 C53 C58 120.1(2) . .
C52 C53 C58 120.7(2) . .
C55 C54 C53 121.8(3) . .
C55 C54 H54 119.1 . .
C53 C54 H54 119.1 . .
C54 C55 C56 119.2(3) . .
C54 C55 H55 120.4 . .
C56 C55 H55 120.4 . .
C55 C56 C57 121.3(3) . .
C55 C56 H56 119.4 . .
C57 C56 H56 119.4 . .
C56 C57 C52 119.3(2) . .
C56 C57 C61 119.9(2) . .
C52 C57 C61 120.7(2) . .
C53 C58 C60 109.2(2) . .
C53 C58 C59 113.0(2) . .
C60 C58 C59 111.0(3) . .
C53 C58 H58 107.9 . .
C60 C58 H58 107.9 . .
C59 C58 H58 107.9 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C57 C61 C62 113.8(2) . .
C57 C61 C63 109.3(2) . .
C62 C61 C63 110.6(2) . .
C57 C61 H61 107.6 . .
C62 C61 H61 107.6 . .
C63 C61 H61 107.6 . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C69 C64 C65 119.6(2) . .
C69 C64 N6 120.1(2) . .
C65 C64 N6 120.0(2) . .
C66 C65 C64 118.9(3) . .
C66 C65 C70 119.4(2) . .
C64 C65 C70 121.7(2) . .
C67 C66 C65 121.4(3) . .
C67 C66 H66 119.3 . .
C65 C66 H66 119.3 . .
C66 C67 C68 119.6(3) . .
C66 C67 H67 120.2 . .
C68 C67 H67 120.2 . .
C67 C68 C69 121.5(3) . .
C67 C68 H68 119.3 . .
C69 C68 H68 119.3 . .
C68 C69 C64 119.0(3) . .
C68 C69 C73 120.0(2) . .
C64 C69 C73 121.0(2) . .
C65 C70 C72 112.4(3) . .
C65 C70 C71 111.5(2) . .
C72 C70 C71 109.2(3) . .
C65 C70 H70 107.8 . .
C72 C70 H70 107.8 . .
C71 C70 H70 107.8 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C70 C72 H72A 109.5 . .
C70 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C70 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C75 C73 C69 110.6(2) . .
C75 C73 C74 108.8(3) . .
C69 C73 C74 113.6(2) . .
C75 C73 H73 107.9 . .
C69 C73 H73 107.9 . .
C74 C73 H73 107.9 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C73 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N8 C76 N7 120.0(2) . .
N8 C76 H76 120.0 . .
N7 C76 H76 120.0 . .
N7 C77 C82 124.4(2) . .
N7 C77 C78 116.1(2) . .
C82 C77 C78 119.2(2) . .
C79 C78 C77 119.6(2) . .
C79 C78 C83 121.0(2) . .
C77 C78 C83 119.3(2) . .
C80 C79 C78 121.1(2) . .
C80 C79 H79 119.5 . .
C78 C79 H79 119.5 . .
C81 C80 C79 119.3(2) . .
C81 C80 H80 120.4 . .
C79 C80 H80 120.4 . .
C80 C81 C82 122.3(3) . .
C80 C81 H81 118.9 . .
C82 C81 H81 118.9 . .
C81 C82 C77 118.5(2) . .
C81 C82 C86 117.3(2) . .
C77 C82 C86 124.2(2) . .
C78 C83 C84 114.5(2) . .
C78 C83 C85 109.8(2) . .
C84 C83 C85 109.8(2) . .
C78 C83 H83 107.5 . .
C84 C83 H83 107.5 . .
C85 C83 H83 107.5 . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C83 C85 H85A 109.5 . .
C83 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C83 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C82 C86 C88 110.9(3) . .
C82 C86 C87 112.3(2) . .
C88 C86 C87 110.4(3) . .
C82 C86 H86 107.7 . .
C88 C86 H86 107.7 . .
C87 C86 H86 107.7 . .
C86 C87 H87A 109.5 . .
C86 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C86 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C86 C88 H88A 109.5 . .
C86 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C86 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C90 C89 C94 120.0(2) . .
C90 C89 N8 123.3(2) . .
C94 C89 N8 116.6(2) . .
C91 C90 C89 118.4(2) . .
C91 C90 C95 118.0(2) . .
C89 C90 C95 123.6(2) . .
C92 C91 C90 121.7(3) . .
C92 C91 H91 119.2 . .
C90 C91 H91 119.2 . .
C91 C92 C93 119.5(2) . .
C91 C92 H92 120.3 . .
C93 C92 H92 120.3 . .
C92 C93 C94 121.4(3) . .
C92 C93 H93 119.3 . .
C94 C93 H93 119.3 . .
C93 C94 C89 119.0(3) . .
C93 C94 C98 120.4(2) . .
C89 C94 C98 120.4(2) . .
C90 C95 C96 112.1(2) . .
C90 C95 C97 111.4(2) . .
C96 C95 C97 109.1(2) . .
C90 C95 H95 108.1 . .
C96 C95 H95 108.1 . .
C97 C95 H95 108.1 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C95 C97 H97A 109.5 . .
C95 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C95 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C94 C98 C99 110.0(2) . .
C94 C98 C100 114.2(2) . .
C99 C98 C100 109.8(3) . .
C94 C98 H98 107.5 . .
C99 C98 H98 107.5 . .
C100 C98 H98 107.5 . .
C98 C99 H99A 109.5 . .
C98 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C98 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C98 C100 H10D 109.5 . .
C98 C100 H10E 109.5 . .
H10D C100 H10E 109.5 . .
C98 C100 H10F 109.5 . .
H10D C100 H10F 109.5 . .
H10E C100 H10F 109.5 . .
N10 C101 N9 121.2(2) . .
N10 C101 H101 119.4 . .
N9 C101 H101 119.4 . .
C103 C102 N9 122.2(2) . .
C103 C102 C107 119.3(2) . .
N9 C102 C107 118.4(2) . .
C103 C102 K2 72.30(13) . 4_575
N9 C102 K2 122.79(14) . 4_575
C107 C102 K2 78.52(14) . 4_575
C104 C103 C102 118.6(2) . .
C104 C103 C108 118.6(2) . .
C102 C103 C108 122.8(2) . .
C104 C103 K2 72.60(14) . 4_575
C102 C103 K2 83.74(14) . 4_575
C108 C103 K2 115.26(16) . 4_575
C105 C104 C103 121.9(2) . .
C105 C104 K2 79.19(15) . 4_575
C103 C104 K2 82.56(15) . 4_575
C105 C104 H104 119.0 . .
C103 C104 H104 119.0 . .
K2 C104 H104 109.1 4_575 .
C104 C105 C106 119.2(2) . .
C104 C105 K2 75.99(15) . 4_575
C106 C105 K2 82.98(16) . 4_575
C104 C105 H105 120.4 . .
C106 C105 H105 120.4 . .
K2 C105 H105 111.1 4_575 .
C105 C106 C107 121.2(2) . .
C105 C106 K2 72.79(15) . 4_575
C107 C106 K2 82.83(15) . 4_575
C105 C106 H106 119.4 . .
C107 C106 H106 119.4 . .
K2 C106 H106 115.4 4_575 .
C106 C107 C102 119.7(2) . .
C106 C107 C111 120.7(2) . .
C102 C107 C111 119.5(2) . .
C106 C107 K2 73.76(15) . 4_575
C102 C107 K2 77.83(14) . 4_575
C111 C107 K2 117.12(15) . 4_575
C103 C108 C110 112.0(2) . .
C103 C108 C109 110.3(2) . .
C110 C108 C109 109.5(3) . .
C103 C108 H108 108.3 . .
C110 C108 H108 108.3 . .
C109 C108 H108 108.3 . .
C108 C109 H10G 109.5 . .
C108 C109 H10H 109.5 . .
H10G C109 H10H 109.5 . .
C108 C109 H10I 109.5 . .
H10G C109 H10I 109.5 . .
H10H C109 H10I 109.5 . .
C108 C110 H11A 109.5 . .
C108 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C108 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
C107 C111 C112 114.0(2) . .
C107 C111 C113 108.8(2) . .
C112 C111 C113 110.9(2) . .
C107 C111 H111 107.6 . .
C112 C111 H111 107.6 . .
C113 C111 H111 107.6 . .
C111 C112 H11D 109.5 . .
C111 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
C111 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C111 C113 H11G 109.5 . .
C111 C113 H11H 109.5 . .
H11G C113 H11H 109.5 . .
C111 C113 H11I 109.5 . .
H11G C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
C119 C114 C115 120.8(2) . .
C119 C114 N10 119.5(2) . .
C115 C114 N10 119.5(2) . .
C116 C115 C114 118.7(2) . .
C116 C115 C120 119.4(2) . .
C114 C115 C120 121.9(2) . .
C117 C116 C115 120.9(3) . .
C117 C116 H116 119.5 . .
C115 C116 H116 119.5 . .
C118 C117 C116 119.8(3) . .
C118 C117 H117 120.1 . .
C116 C117 H117 120.1 . .
C117 C118 C119 121.3(3) . .
C117 C118 H118 119.4 . .
C119 C118 H118 119.4 . .
C118 C119 C114 118.4(3) . .
C118 C119 C123 119.1(2) . .
C114 C119 C123 122.5(2) . .
C122 C120 C121 109.3(3) . .
C122 C120 C115 113.1(3) . .
C121 C120 C115 111.4(3) . .
C122 C120 H120 107.6 . .
C121 C120 H120 107.6 . .
C115 C120 H120 107.6 . .
C120 C121 H12D 109.5 . .
C120 C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
C120 C121 H12F 109.5 . .
H12D C121 H12F 109.5 . .
H12E C121 H12F 109.5 . .
C120 C122 H12G 109.5 . .
C120 C122 H12H 109.5 . .
H12G C122 H12H 109.5 . .
C120 C122 H12I 109.5 . .
H12G C122 H12I 109.5 . .
H12H C122 H12I 109.5 . .
C125 C123 C119 111.3(3) . .
C125 C123 C124 110.7(3) . .
C119 C123 C124 111.4(2) . .
C125 C123 H123 107.8 . .
C119 C123 H123 107.8 . .
C124 C123 H123 107.8 . .
C123 C124 H12J 109.5 . .
C123 C124 H12K 109.5 . .
H12J C124 H12K 109.5 . .
C123 C124 H12L 109.5 . .
H12J C124 H12L 109.5 . .
H12K C124 H12L 109.5 . .
C123 C125 H12M 109.5 . .
C123 C125 H12N 109.5 . .
H12M C125 H12N 109.5 . .
C123 C125 H12O 109.5 . .
H12M C125 H12O 109.5 . .
H12N C125 H12O 109.5 . .
N12 C126 N11 127.4(2) . .
N12 C126 H126 116.3 . .
N11 C126 H126 116.3 . .
C128 C127 C132 120.2(2) . .
C128 C127 N11 120.2(2) . .
C132 C127 N11 119.6(2) . .
C129 C128 C127 119.1(2) . .
C129 C128 C133 119.9(2) . .
C127 C128 C133 121.0(2) . .
C130 C129 C128 120.8(2) . .
C130 C129 H129 119.6 . .
C128 C129 H129 119.6 . .
C129 C130 C131 119.5(2) . .
C129 C130 H130 120.3 . .
C131 C130 H130 120.3 . .
C130 C131 C132 121.6(2) . .
C130 C131 H131 119.2 . .
C132 C131 H131 119.2 . .
C131 C132 C127 118.7(2) . .
C131 C132 C136 121.1(2) . .
C127 C132 C136 120.1(2) . .
C128 C133 C134 109.6(2) . .
C128 C133 C135 113.6(2) . .
C134 C133 C135 109.7(2) . .
C128 C133 H133 107.9 . .
C134 C133 H133 107.9 . .
C135 C133 H133 107.9 . .
C133 C134 H13D 109.5 . .
C133 C134 H13E 109.5 . .
H13D C134 H13E 109.5 . .
C133 C134 H13F 109.5 . .
H13D C134 H13F 109.5 . .
H13E C134 H13F 109.5 . .
C133 C135 H13G 109.5 . .
C133 C135 H13H 109.5 . .
H13G C135 H13H 109.5 . .
C133 C135 H13I 109.5 . .
H13G C135 H13I 109.5 . .
H13H C135 H13I 109.5 . .
C132 C136 C137 113.4(2) . .
C132 C136 C138 109.7(2) . .
C137 C136 C138 110.8(2) . .
C132 C136 H136 107.6 . .
C137 C136 H136 107.6 . .
C138 C136 H136 107.6 . .
C136 C137 H13J 109.5 . .
C136 C137 H13K 109.5 . .
H13J C137 H13K 109.5 . .
C136 C137 H13L 109.5 . .
H13J C137 H13L 109.5 . .
H13K C137 H13L 109.5 . .
C136 C138 H13M 109.5 . .
C136 C138 H13N 109.5 . .
H13M C138 H13N 109.5 . .
C136 C138 H13O 109.5 . .
H13M C138 H13O 109.5 . .
H13N C138 H13O 109.5 . .
C144 C139 C140 120.4(2) . .
C144 C139 N12 120.4(2) . .
C140 C139 N12 119.1(2) . .
C141 C140 C139 118.4(2) . .
C141 C140 C145 121.1(2) . .
C139 C140 C145 120.4(2) . .
C142 C141 C140 121.5(3) . .
C142 C141 H141 119.3 . .
C140 C141 H141 119.3 . .
C141 C142 C143 119.8(3) . .
C141 C142 H142 120.1 . .
C143 C142 H142 120.1 . .
C142 C143 C144 121.5(3) . .
C142 C143 H143 119.3 . .
C144 C143 H143 119.3 . .
C143 C144 C139 118.5(2) . .
C143 C144 C148 119.8(2) . .
C139 C144 C148 121.7(2) . .
C140 C145 C147 114.1(2) . .
C140 C145 C146 110.9(2) . .
C147 C145 C146 108.3(2) . .
C140 C145 H145 107.8 . .
C147 C145 H145 107.8 . .
C146 C145 H145 107.8 . .
C145 C146 H14A 109.5 . .
C145 C146 H14B 109.5 . .
H14A C146 H14B 109.5 . .
C145 C146 H14C 109.5 . .
H14A C146 H14C 109.5 . .
H14B C146 H14C 109.5 . .
C145 C147 H14D 109.5 . .
C145 C147 H14E 109.5 . .
H14D C147 H14E 109.5 . .
C145 C147 H14F 109.5 . .
H14D C147 H14F 109.5 . .
H14E C147 H14F 109.5 . .
C149 C148 C144 110.4(2) . .
C149 C148 C150 110.3(2) . .
C144 C148 C150 114.3(2) . .
C149 C148 H148 107.1 . .
C144 C148 H148 107.1 . .
C150 C148 H148 107.1 . .
C148 C149 H14G 109.5 . .
C148 C149 H14H 109.5 . .
H14G C149 H14H 109.5 . .
C148 C149 H14I 109.5 . .
H14G C149 H14I 109.5 . .
H14H C149 H14I 109.5 . .
C148 C150 H15A 109.5 . .
C148 C150 H15B 109.5 . .
H15A C150 H15B 109.5 . .
C148 C150 H15C 109.5 . .
H15A C150 H15C 109.5 . .
H15B C150 H15C 109.5 . .
C152 C151 H15D 109.5 . .
C152 C151 H15E 109.5 . .
H15D C151 H15E 109.5 . .
C152 C151 H15F 109.5 . .
H15D C151 H15F 109.5 . .
H15E C151 H15F 109.5 . .
C153 C152 C157 117.3(4) . .
C153 C152 C151 119.5(4) . .
C157 C152 C151 123.1(4) . .
C152 C153 C154 124.0(4) . .
C152 C153 H153 118.0 . .
C154 C153 H153 118.0 . .
C155 C154 C153 118.0(5) . .
C155 C154 H154 121.0 . .
C153 C154 H154 121.0 . .
C156 C155 C154 122.9(6) . .
C156 C155 H155 118.6 . .
C154 C155 H155 118.6 . .
C155 C156 C157 121.6(5) . .
C155 C156 H156 119.2 . .
C157 C156 H156 119.2 . .
C152 C157 C156 116.2(4) . .
C152 C157 H157 121.9 . .
C156 C157 H157 121.9 . .
C159 C158 H15G 109.5 . .
C159 C158 H15H 109.5 . .
H15G C158 H15H 109.5 . .
C159 C158 H15I 109.5 . .
H15G C158 H15I 109.5 . .
H15H C158 H15I 109.5 . .
C164 C159 C160 117.2(3) . .
C164 C159 C158 121.0(3) . .
C160 C159 C158 121.7(3) . .
C161 C160 C159 121.0(3) . .
C161 C160 H160 119.5 . .
C159 C160 H160 119.5 . .
C160 C161 C162 120.4(3) . .
C160 C161 H161 119.8 . .
C162 C161 H161 119.8 . .
C163 C162 C161 119.3(3) . .
C163 C162 H162 120.3 . .
C161 C162 H162 120.3 . .
C164 C163 C162 120.2(3) . .
C164 C163 H163 119.9 . .
C162 C163 H163 119.9 . .
C163 C164 C159 121.9(3) . .
C163 C164 H164 119.1 . .
C159 C164 H164 119.1 . .
C202 C203 C204 123.4(10) . .
C202 C203 H203 118.3 . .
C204 C203 H203 118.3 . .
C205 C204 C203 118.3(11) . .
C205 C204 H204 120.9 . .
C203 C204 H204 120.9 . .
C204 C205 C206 122.3(10) . .
C204 C205 H205 118.8 . .
C206 C205 H205 118.8 . .
C205 C206 C201 123.6(9) . .
C205 C206 H206 118.2 . .
C201 C206 H206 118.2 . .
C200 C201 C206 129.1(11) . .
C200 C201 C202 117.2(11) . .
C206 C201 C202 113.8(7) . .
C203 C202 C201 118.6(9) . .
C203 C202 H202 120.7 . .
C201 C202 H202 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 N5 2.557(2) .
Sm1 N4 2.559(2) .
Sm1 N1 2.575(2) .
Sm1 N3 2.587(2) .
Sm1 N2 2.641(2) .
K1 N6 2.677(2) .
K1 C18 3.151(3) 4_585
K1 C17 3.182(3) 4_585
K1 C19 3.204(3) 4_585
K1 C16 3.242(3) 4_585
K1 C14 3.294(3) 4_585
K1 C15 3.307(3) 4_585
N1 C1 1.315(3) .
N1 C2 1.425(3) .
C1 N2 1.325(3) .
C1 H1 0.9500 .
Sm2 N10 2.545(2) .
Sm2 N11 2.571(2) .
Sm2 N7 2.573(2) .
Sm2 N8 2.601(2) .
Sm2 N9 2.684(2) .
K2 N12 2.774(2) .
K2 C104 3.188(3) 4_576
K2 C105 3.228(3) 4_576
K2 C103 3.313(3) 4_576
K2 C106 3.354(3) 4_576
K2 C102 3.457(2) 4_576
K2 C107 3.466(3) 4_576
N2 C14 1.412(3) .
C2 C7 1.407(4) .
C2 C3 1.407(4) .
N3 C26 1.324(3) .
N3 C27 1.432(3) .
C3 C4 1.393(4) .
C3 C11 1.525(5) .
N4 C26 1.329(3) .
N4 C39 1.414(3) .
C4 C5 1.384(5) .
C4 H4 0.9500 .
N5 C51 1.337(3) .
N5 C52 1.427(3) .
C5 C6 1.374(5) .
C5 H5 0.9500 .
N6 C51 1.302(3) .
N6 C64 1.424(3) .
C6 C7 1.395(4) .
C6 H6 0.9500 .
N7 C76 1.329(3) .
N7 C77 1.410(3) .
C7 C8 1.514(4) .
N8 C76 1.325(3) .
N8 C89 1.428(3) .
C8 C9 1.527(4) .
C8 C10 1.534(4) .
C8 H8 1.0000 .
N9 C101 1.321(3) .
N9 C102 1.416(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
N10 C101 1.316(3) .
N10 C114 1.424(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
N11 C126 1.329(3) .
N11 C127 1.431(3) .
C11 C12 1.517(5) .
C11 C13 1.527(6) .
C11 H11 1.0000 .
N12 C126 1.315(3) .
N12 C139 1.425(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.408(4) .
C14 C19 1.427(4) .
C14 K1 3.294(3) 4_586
C15 C16 1.402(4) .
C15 C20 1.517(3) .
C15 K1 3.307(3) 4_586
C16 C17 1.389(4) .
C16 K1 3.242(3) 4_586
C16 H16 0.9500 .
C17 C18 1.390(4) .
C17 K1 3.182(3) 4_586
C17 H17 0.9500 .
C18 C19 1.394(4) .
C18 K1 3.151(3) 4_586
C18 H18 0.9500 .
C19 C23 1.518(4) .
C19 K1 3.204(3) 4_586
C20 C21 1.530(3) .
C20 C22 1.531(4) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.528(4) .
C23 C25 1.530(4) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26 0.9500 .
C27 C28 1.403(4) .
C27 C32 1.415(4) .
C28 C29 1.404(4) .
C28 C33 1.506(4) .
C29 C30 1.370(5) .
C29 H29 0.9500 .
C30 C31 1.360(5) .
C30 H30 0.9500 .
C31 C32 1.397(4) .
C31 H31 0.9500 .
C32 C36 1.495(5) .
C33 C34 1.530(4) .
C33 C35 1.542(4) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.491(7) .
C36 C38 1.529(6) .
C36 H36 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.419(4) .
C39 C44 1.420(4) .
C40 C41 1.395(4) .
C40 C45 1.525(4) .
C41 C42 1.384(4) .
C41 H41 0.9500 .
C42 C43 1.380(4) .
C42 H42 0.9500 .
C43 C44 1.391(4) .
C43 H43 0.9500 .
C44 C48 1.514(4) .
C45 C46 1.527(4) .
C45 C47 1.538(4) .
C45 H45 1.0000 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.533(4) .
C48 C50 1.534(4) .
C48 H48 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51 0.9500 .
C52 C57 1.415(4) .
C52 C53 1.416(4) .
C53 C54 1.392(4) .
C53 C58 1.519(4) .
C54 C55 1.381(4) .
C54 H54 0.9500 .
C55 C56 1.388(4) .
C55 H55 0.9500 .
C56 C57 1.395(4) .
C56 H56 0.9500 .
C57 C61 1.518(4) .
C58 C60 1.521(4) .
C58 C59 1.527(4) .
C58 H58 1.0000 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.529(4) .
C61 C63 1.533(4) .
C61 H61 1.0000 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C69 1.411(4) .
C64 C65 1.415(4) .
C65 C66 1.397(4) .
C65 C70 1.518(4) .
C66 C67 1.374(4) .
C66 H66 0.9500 .
C67 C68 1.382(4) .
C67 H67 0.9500 .
C68 C69 1.392(4) .
C68 H68 0.9500 .
C69 C73 1.526(4) .
C70 C72 1.520(4) .
C70 C71 1.526(4) .
C70 H70 1.0000 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C75 1.524(4) .
C73 C74 1.536(4) .
C73 H73 1.0000 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76 0.9500 .
C77 C82 1.415(4) .
C77 C78 1.421(3) .
C78 C79 1.393(3) .
C78 C83 1.514(3) .
C79 C80 1.383(4) .
C79 H79 0.9500 .
C80 C81 1.379(4) .
C80 H80 0.9500 .
C81 C82 1.398(4) .
C81 H81 0.9500 .
C82 C86 1.525(4) .
C83 C84 1.531(3) .
C83 C85 1.537(4) .
C83 H83 1.0000 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 C88 1.532(4) .
C86 C87 1.535(4) .
C86 H86 1.0000 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 C90 1.408(4) .
C89 C94 1.414(4) .
C90 C91 1.405(4) .
C90 C95 1.520(4) .
C91 C92 1.374(4) .
C91 H91 0.9500 .
C92 C93 1.384(4) .
C92 H92 0.9500 .
C93 C94 1.388(4) .
C93 H93 0.9500 .
C94 C98 1.520(4) .
C95 C96 1.527(4) .
C95 C97 1.532(4) .
C95 H95 1.0000 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 C99 1.526(4) .
C98 C100 1.528(4) .
C98 H98 1.0000 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 H10D 0.9800 .
C100 H10E 0.9800 .
C100 H10F 0.9800 .
C101 H101 0.9500 .
C102 C103 1.413(3) .
C102 C107 1.419(3) .
C102 K2 3.457(2) 4_575
C103 C104 1.404(4) .
C103 C108 1.515(4) .
C103 K2 3.313(3) 4_575
C104 C105 1.379(4) .
C104 K2 3.188(3) 4_575
C104 H104 0.9500 .
C105 C106 1.387(4) .
C105 K2 3.228(3) 4_575
C105 H105 0.9500 .
C106 C107 1.388(4) .
C106 K2 3.354(3) 4_575
C106 H106 0.9500 .
C107 C111 1.519(3) .
C107 K2 3.466(3) 4_575
C108 C110 1.530(4) .
C108 C109 1.538(4) .
C108 H108 1.0000 .
C109 H10G 0.9800 .
C109 H10H 0.9800 .
C109 H10I 0.9800 .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
C111 C112 1.525(4) .
C111 C113 1.532(4) .
C111 H111 1.0000 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C113 H11G 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C114 C119 1.401(4) .
C114 C115 1.401(4) .
C115 C116 1.390(4) .
C115 C120 1.525(4) .
C116 C117 1.380(4) .
C116 H116 0.9500 .
C117 C118 1.379(4) .
C117 H117 0.9500 .
C118 C119 1.388(4) .
C118 H118 0.9500 .
C119 C123 1.522(4) .
C120 C122 1.509(5) .
C120 C121 1.511(5) .
C120 H120 1.0000 .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C121 H12F 0.9800 .
C122 H12G 0.9800 .
C122 H12H 0.9800 .
C122 H12I 0.9800 .
C123 C125 1.519(5) .
C123 C124 1.535(5) .
C123 H123 1.0000 .
C124 H12J 0.9800 .
C124 H12K 0.9800 .
C124 H12L 0.9800 .
C125 H12M 0.9800 .
C125 H12N 0.9800 .
C125 H12O 0.9800 .
C126 H126 0.9500 .
C127 C128 1.408(3) .
C127 C132 1.415(3) .
C128 C129 1.402(3) .
C128 C133 1.518(3) .
C129 C130 1.389(4) .
C129 H129 0.9500 .
C130 C131 1.390(4) .
C130 H130 0.9500 .
C131 C132 1.390(4) .
C131 H131 0.9500 .
C132 C136 1.518(3) .
C133 C134 1.521(4) .
C133 C135 1.528(4) .
C133 H133 1.0000 .
C134 H13D 0.9800 .
C134 H13E 0.9800 .
C134 H13F 0.9800 .
C135 H13G 0.9800 .
C135 H13H 0.9800 .
C135 H13I 0.9800 .
C136 C137 1.525(4) .
C136 C138 1.534(4) .
C136 H136 1.0000 .
C137 H13J 0.9800 .
C137 H13K 0.9800 .
C137 H13L 0.9800 .
C138 H13M 0.9800 .
C138 H13N 0.9800 .
C138 H13O 0.9800 .
C139 C144 1.410(4) .
C139 C140 1.418(4) .
C140 C141 1.392(4) .
C140 C145 1.517(4) .
C141 C142 1.376(4) .
C141 H141 0.9500 .
C142 C143 1.385(4) .
C142 H142 0.9500 .
C143 C144 1.391(4) .
C143 H143 0.9500 .
C144 C148 1.524(4) .
C145 C147 1.529(4) .
C145 C146 1.536(4) .
C145 H145 1.0000 .
C146 H14A 0.9800 .
C146 H14B 0.9800 .
C146 H14C 0.9800 .
C147 H14D 0.9800 .
C147 H14E 0.9800 .
C147 H14F 0.9800 .
C148 C149 1.519(4) .
C148 C150 1.525(4) .
C148 H148 1.0000 .
C149 H14G 0.9800 .
C149 H14H 0.9800 .
C149 H14I 0.9800 .
C150 H15A 0.9800 .
C150 H15B 0.9800 .
C150 H15C 0.9800 .
C151 C152 1.480(6) .
C151 H15D 0.9800 .
C151 H15E 0.9800 .
C151 H15F 0.9800 .
C152 C153 1.362(6) .
C152 C157 1.411(6) .
C153 C154 1.391(7) .
C153 H153 0.9500 .
C154 C155 1.317(7) .
C154 H154 0.9500 .
C155 C156 1.305(7) .
C155 H155 0.9500 .
C156 C157 1.458(6) .
C156 H156 0.9500 .
C157 H157 0.9500 .
C158 C159 1.501(5) .
C158 H15G 0.9800 .
C158 H15H 0.9800 .
C158 H15I 0.9800 .
C159 C164 1.392(5) .
C159 C160 1.393(4) .
C160 C161 1.376(4) .
C160 H160 0.9500 .
C161 C162 1.385(4) .
C161 H161 0.9500 .
C162 C163 1.372(5) .
C162 H162 0.9500 .
C163 C164 1.368(6) .
C163 H163 0.9500 .
C164 H164 0.9500 .
C203 C202 1.304(11) .
C203 C204 1.397(13) .
C203 H203 0.9500 .
C204 C205 1.298(13) .
C204 H204 0.9500 .
C205 C206 1.322(11) .
C205 H205 0.9500 .
C206 C201 1.391(12) .
C206 H206 0.9500 .
C201 C200 1.262(15) .
C201 C202 1.480(11) .
C200 H20A 0.9800 .
C200 H20B 0.9800 .
C200 H20C 0.9800 .
C202 H202 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139142490
