#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/21/4002184.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_4002184
loop_
_publ_author_name
'Wang, Chao'
'Li, Liangjun'
'Bell, Jon G.'
'Lv, Xiaoxia'
'Tang, Sifu'
'Zhao, Xuebo'
'Thomas, K. Mark'
_publ_section_title
;
 Hysteretic Gas and Vapor Sorption in Flexible Interpenetrated
 Lanthanide-Based Metal--Organic Frameworks with Coordinated Molecular
 Gating via Reversible Single-Crystal-to-Single-Crystal Transformation for
 Enhanced Selectivity
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1502
_journal_paper_doi               10.1021/cm503533r
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C36 H43 N4 O10 Sm'
_chemical_formula_weight         842.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.564(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.84(3)
_cell_length_b                   8.998(8)
_cell_length_c                   34.21(3)
_cell_measurement_temperature    293(2)
_cell_volume                     9119(14)
_computing_cell_refinement       'bruker smart'
_computing_data_collection       'bruker smart'
_computing_data_reduction        'bruker sanit'
_computing_molecular_graphics    'bruker shelxtl'
_computing_publication_material  'bruker shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.1331
_diffrn_reflns_av_sigmaI/netI    0.1680
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            22613
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.7758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7876
_refine_ls_number_restraints     652
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0562P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                3859
_reflns_number_total             7876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm503533r_si_002.cif
_cod_data_source_block           QI-Sm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/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 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 4002183--4002186.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4002184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sm1 Sm 0.003808(16) 0.85755(6) -0.118967(14) 0.03378(18) Uani 1 1 d .
O5 O 0.0685(2) 0.9135(8) -0.05094(18) 0.050(2) Uani 1 1 d .
O6 O 0.1309(3) 0.7711(11) -0.0305(2) 0.087(3) Uani 1 1 d .
O7 O 0.0298(2) 1.0986(8) 0.06839(19) 0.057(2) Uani 1 1 d .
O8 O 0.0705(2) 1.0290(8) 0.13444(18) 0.053(2) Uani 1 1 d .
O4 O 0.4532(2) -0.1824(8) 0.32786(18) 0.049(2) Uani 1 1 d .
O3 O 0.4689(2) -0.3829(8) 0.30034(18) 0.0446(18) Uani 1 1 d .
O1 O 0.4388(2) -0.2953(8) 0.1394(2) 0.052(2) Uani 1 1 d .
O9 O 0.0217(2) 0.6220(9) -0.0821(2) 0.065(2) Uani 1 1 d D
O10 O 0.0216(2) 1.1004(8) -0.1262(2) 0.068(2) Uani 1 1 d D
O2 O 0.3684(3) -0.2296(14) 0.0996(2) 0.114(4) Uani 1 1 d .
H2A H 0.3735 -0.2636 0.0799 0.171 Uiso 1 1 calc R
N1 N 0.3306(3) 0.0820(12) 0.2000(3) 0.080(3) Uani 1 1 d .
H1 H 0.3176 0.1218 0.1748 0.096 Uiso 1 1 calc R
N2 N 0.1833(3) 0.6599(11) 0.1247(2) 0.080(3) Uani 1 1 d .
H2 H 0.1999 0.6140 0.1149 0.096 Uiso 1 1 calc R
N3 N 0.0327(5) 0.4002(15) -0.0474(4) 0.136(4) Uani 1 1 d D
N4 N 0.0352(5) 1.2847(15) -0.1641(4) 0.136(4) Uani 1 1 d D
C1 C 0.4028(4) -0.2481(13) 0.1356(3) 0.048(2) Uani 1 1 d U
C2 C 0.3973(3) -0.1920(12) 0.1755(3) 0.0456(19) Uani 1 1 d U
C3 C 0.4245(3) -0.2521(12) 0.2154(3) 0.047(2) Uani 1 1 d U
H3 H 0.4450 -0.3274 0.2182 0.056 Uiso 1 1 calc R
C4 C 0.4202(3) -0.1961(12) 0.2511(3) 0.0420(19) Uani 1 1 d U
C5 C 0.3893(3) -0.0872(11) 0.2471(3) 0.0420(19) Uani 1 1 d U
H5 H 0.3868 -0.0526 0.2716 0.050 Uiso 1 1 calc R
C6 C 0.3612(3) -0.0272(12) 0.2057(3) 0.0447(18) Uani 1 1 d U
C7 C 0.3648(3) -0.0878(12) 0.1702(3) 0.0460(19) Uani 1 1 d U
H7 H 0.3451 -0.0577 0.1425 0.055 Uiso 1 1 calc R
C8 C 0.4496(3) -0.2589(13) 0.2960(3) 0.040(2) Uani 1 1 d U
C9 C 0.3180(3) 0.1375(12) 0.2335(3) 0.0481(19) Uani 1 1 d U
H9A H 0.3448 0.1723 0.2581 0.058 Uiso 1 1 calc R
H9B H 0.3051 0.0570 0.2434 0.058 Uiso 1 1 calc R
C10 C 0.2842(3) 0.2632(13) 0.2168(3) 0.0465(19) Uani 1 1 d U
C11 C 0.2377(3) 0.2328(13) 0.1951(3) 0.046(2) Uani 1 1 d U
C12 C 0.2080(3) 0.3567(13) 0.1802(3) 0.0456(19) Uani 1 1 d U
C13 C 0.2242(3) 0.5001(13) 0.1859(3) 0.0450(19) Uani 1 1 d U
C14 C 0.2705(3) 0.5297(13) 0.2052(3) 0.048(2) Uani 1 1 d U
C15 C 0.3005(3) 0.4117(13) 0.2210(3) 0.049(2) Uani 1 1 d U
C17 C 0.2206(4) 0.0754(13) 0.1889(3) 0.066(3) Uani 1 1 d U
H17A H 0.2124 0.0451 0.1595 0.099 Uiso 1 1 calc R
H17B H 0.1946 0.0695 0.1948 0.099 Uiso 1 1 calc R
H17C H 0.2438 0.0110 0.2083 0.099 Uiso 1 1 calc R
C18 C 0.1575(3) 0.3250(13) 0.1581(3) 0.068(3) Uani 1 1 d U
H18A H 0.1451 0.3352 0.1787 0.102 Uiso 1 1 calc R
H18B H 0.1526 0.2255 0.1468 0.102 Uiso 1 1 calc R
H18C H 0.1430 0.3941 0.1348 0.102 Uiso 1 1 calc R
C20 C 0.3517(3) 0.4440(14) 0.2409(4) 0.074(3) Uani 1 1 d U
H20A H 0.3680 0.3522 0.2453 0.110 Uiso 1 1 calc R
H20B H 0.3606 0.4937 0.2682 0.110 Uiso 1 1 calc R
H20C H 0.3583 0.5063 0.2216 0.110 Uiso 1 1 calc R
C16 C 0.1911(3) 0.6305(12) 0.1685(3) 0.051(2) Uani 1 1 d U
H16A H 0.1628 0.6059 0.1697 0.062 Uiso 1 1 calc R
H16B H 0.2036 0.7179 0.1863 0.062 Uiso 1 1 calc R
C21 C 0.1514(3) 0.7554(12) 0.0972(3) 0.0482(19) Uani 1 1 d U
C22 C 0.1436(3) 0.7601(12) 0.0538(3) 0.051(2) Uani 1 1 d U
H22 H 0.1617 0.7046 0.0445 0.061 Uiso 1 1 calc R
C23 C 0.1088(3) 0.8473(12) 0.0241(3) 0.0442(19) Uani 1 1 d U
C24 C 0.0821(3) 0.9356(12) 0.0371(3) 0.0441(19) Uani 1 1 d U
H24 H 0.0593 0.9947 0.0173 0.053 Uiso 1 1 calc R
C25 C 0.0906(3) 0.9326(12) 0.0805(3) 0.043(2) Uani 1 1 d U
C26 C 0.1248(3) 0.8461(12) 0.1101(3) 0.0474(19) Uani 1 1 d U
H26 H 0.1302 0.8481 0.1391 0.057 Uiso 1 1 calc R
C27 C 0.1012(4) 0.8443(13) -0.0233(3) 0.049(2) Uani 1 1 d U
C28 C 0.0632(3) 1.0300(12) 0.0960(3) 0.044(2) Uani 1 1 d U
C19 C 0.2887(4) 0.6860(12) 0.2091(4) 0.069(3) Uani 1 1 d U
H19A H 0.2645 0.7524 0.1924 0.103 Uiso 1 1 calc R
H19B H 0.3113 0.6889 0.1983 0.103 Uiso 1 1 calc R
H19C H 0.3018 0.7158 0.2389 0.103 Uiso 1 1 calc R
C29 C 0.0057(4) 0.5168(14) -0.0692(4) 0.103(3) Uani 1 1 d DU
C30 C -0.0431(4) 0.5000(16) -0.0756(5) 0.110(3) Uani 1 1 d DU
H30A H -0.0610 0.5791 -0.0937 0.164 Uiso 1 1 calc R
H30B H -0.0441 0.5040 -0.0480 0.164 Uiso 1 1 calc R
H30C H -0.0548 0.4062 -0.0892 0.164 Uiso 1 1 calc R
C31 C 0.0154(5) 0.2804(17) -0.0314(5) 0.124(3) Uani 1 1 d DU
H31A H -0.0165 0.2938 -0.0407 0.186 Uiso 1 1 calc R
H31B H 0.0303 0.2793 -0.0003 0.186 Uiso 1 1 calc R
H31C H 0.0206 0.1879 -0.0424 0.186 Uiso 1 1 calc R
C32 C 0.0781(5) 0.4188(18) -0.0439(5) 0.124(3) Uani 1 1 d DU
H32A H 0.0896 0.3242 -0.0474 0.186 Uiso 1 1 calc R
H32B H 0.0973 0.4589 -0.0160 0.186 Uiso 1 1 calc R
H32C H 0.0774 0.4856 -0.0661 0.186 Uiso 1 1 calc R
C33 C 0.0083(5) 1.2117(13) -0.1492(4) 0.103(3) Uani 1 1 d DU
C34 C -0.0370(4) 1.2860(16) -0.1731(5) 0.110(3) Uani 1 1 d DU
H34A H -0.0549 1.2705 -0.1575 0.164 Uiso 1 1 calc R
H34B H -0.0521 1.2441 -0.2016 0.164 Uiso 1 1 calc R
H34C H -0.0327 1.3906 -0.1753 0.164 Uiso 1 1 calc R
C36 C 0.0237(5) 1.4146(16) -0.1908(5) 0.124(3) Uani 1 1 d DU
H36A H 0.0190 1.4964 -0.1752 0.186 Uiso 1 1 calc R
H36B H -0.0034 1.3964 -0.2166 0.186 Uiso 1 1 calc R
H36C H 0.0478 1.4381 -0.1985 0.186 Uiso 1 1 calc R
C35 C 0.0804(5) 1.2208(18) -0.1450(5) 0.124(3) Uani 1 1 d DU
H35A H 0.0788 1.1187 -0.1376 0.186 Uiso 1 1 calc R
H35B H 0.0991 1.2752 -0.1194 0.186 Uiso 1 1 calc R
H35C H 0.0931 1.2262 -0.1655 0.186 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'
O O 0.0106 0.0060 '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
O10 Sm1 O1 85.4(3) . 7
O10 Sm1 O9 151.2(2) . .
O1 Sm1 O9 84.3(3) 7 .
O10 Sm1 O5 75.4(2) . .
O1 Sm1 O5 81.5(2) 7 .
O9 Sm1 O5 76.5(2) . .
O10 Sm1 O4 131.0(2) . 8_455
O1 Sm1 O4 90.0(2) 7 8_455
O9 Sm1 O4 75.8(2) . 8_455
O5 Sm1 O4 151.7(2) . 8_455
O10 Sm1 O7 97.8(3) . 5_575
O1 Sm1 O7 156.0(2) 7 5_575
O9 Sm1 O7 81.6(3) . 5_575
O5 Sm1 O7 76.4(2) . 5_575
O4 Sm1 O7 105.1(2) 8_455 5_575
O10 Sm1 O8 81.9(3) . 5_575
O1 Sm1 O8 151.4(2) 7 5_575
O9 Sm1 O8 117.9(3) . 5_575
O5 Sm1 O8 119.4(2) . 5_575
O4 Sm1 O8 79.4(2) 8_455 5_575
O7 Sm1 O8 51.96(19) 5_575 5_575
O10 Sm1 O3 79.2(2) . 8_455
O1 Sm1 O3 74.8(2) 7 8_455
O9 Sm1 O3 123.5(2) . 8_455
O5 Sm1 O3 146.4(2) . 8_455
O4 Sm1 O3 52.8(2) 8_455 8_455
O7 Sm1 O3 129.2(2) 5_575 8_455
O8 Sm1 O3 77.7(2) 5_575 8_455
O10 Sm1 C8 105.4(3) . 8_455
O1 Sm1 C8 81.3(3) 7 8_455
O9 Sm1 C8 99.6(3) . 8_455
O5 Sm1 C8 162.6(3) . 8_455
O4 Sm1 C8 26.2(3) 8_455 8_455
O7 Sm1 C8 120.1(3) 5_575 8_455
O8 Sm1 C8 77.6(2) 5_575 8_455
O3 Sm1 C8 26.5(2) 8_455 8_455
O10 Sm1 C28 87.4(3) . 5_575
O1 Sm1 C28 172.8(3) 7 5_575
O9 Sm1 C28 102.3(3) . 5_575
O5 Sm1 C28 97.1(3) . 5_575
O4 Sm1 C28 94.4(3) 8_455 5_575
O7 Sm1 C28 26.4(2) 5_575 5_575
O8 Sm1 C28 25.8(2) 5_575 5_575
O3 Sm1 C28 103.5(2) 8_455 5_575
C8 Sm1 C28 100.3(3) 8_455 5_575
C27 O5 Sm1 137.1(7) . .
C28 O7 Sm1 93.5(6) . 5_575
C28 O8 Sm1 92.8(6) . 5_575
C8 O4 Sm1 94.2(6) . 8_556
C8 O3 Sm1 90.9(5) . 8_556
C1 O1 Sm1 158.0(7) . 7
C29 O9 Sm1 143.9(9) . .
C33 O10 Sm1 143.4(8) . .
C1 O2 H2A 109.5 . .
C6 N1 C9 125.3(8) . .
C6 N1 H1 117.3 . .
C9 N1 H1 117.3 . .
C21 N2 C16 125.0(9) . .
C21 N2 H2 117.5 . .
C16 N2 H2 117.5 . .
C29 N3 C31 121.0(13) . .
C29 N3 C32 110.8(13) . .
C31 N3 C32 128.1(14) . .
C33 N4 C36 126.6(14) . .
C33 N4 C35 110.0(13) . .
C36 N4 C35 123.1(14) . .
O1 C1 O2 124.7(10) . .
O1 C1 C2 120.3(9) . .
O2 C1 C2 114.7(9) . .
C7 C2 C3 122.4(9) . .
C7 C2 C1 119.3(8) . .
C3 C2 C1 118.3(9) . .
C2 C3 C4 117.4(10) . .
C2 C3 H3 121.3 . .
C4 C3 H3 121.3 . .
C5 C4 C3 121.6(9) . .
C5 C4 C8 118.9(9) . .
C3 C4 C8 119.5(9) . .
C4 C5 C6 120.3(9) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
N1 C6 C7 120.1(9) . .
N1 C6 C5 122.6(9) . .
C7 C6 C5 117.3(9) . .
C2 C7 C6 120.7(9) . .
C2 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
O4 C8 O3 122.1(8) . .
O4 C8 C4 117.0(10) . .
O3 C8 C4 120.8(8) . .
O4 C8 Sm1 59.6(5) . 8_556
O3 C8 Sm1 62.5(4) . 8_556
C4 C8 Sm1 176.5(8) . 8_556
N1 C9 C10 111.6(7) . .
N1 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
N1 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
C11 C10 C15 120.8(9) . .
C11 C10 C9 120.5(10) . .
C15 C10 C9 118.7(9) . .
C10 C11 C12 117.2(10) . .
C10 C11 C17 120.7(10) . .
C12 C11 C17 122.0(9) . .
C13 C12 C11 121.3(9) . .
C13 C12 C18 121.2(10) . .
C11 C12 C18 117.5(10) . .
C12 C13 C14 121.4(9) . .
C12 C13 C16 119.7(9) . .
C14 C13 C16 118.8(10) . .
C15 C14 C13 118.9(11) . .
C15 C14 C19 119.3(9) . .
C13 C14 C19 121.8(10) . .
C14 C15 C10 120.3(10) . .
C14 C15 C20 118.8(10) . .
C10 C15 C20 120.8(9) . .
C11 C17 H17A 109.5 . .
C11 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C11 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C12 C18 H18A 109.5 . .
C12 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C12 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N2 C16 C13 108.8(8) . .
N2 C16 H16A 109.9 . .
C13 C16 H16A 109.9 . .
N2 C16 H16B 109.9 . .
C13 C16 H16B 109.9 . .
H16A C16 H16B 108.3 . .
N2 C21 C22 119.0(9) . .
N2 C21 C26 123.2(9) . .
C22 C21 C26 117.7(9) . .
C21 C22 C23 120.5(10) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C24 C23 C22 121.3(8) . .
C24 C23 C27 120.7(8) . .
C22 C23 C27 118.0(9) . .
C25 C24 C23 117.9(9) . .
C25 C24 H24 121.1 . .
C23 C24 H24 121.1 . .
C26 C25 C24 121.2(9) . .
C26 C25 C28 119.3(8) . .
C24 C25 C28 119.4(8) . .
C25 C26 C21 121.2(9) . .
C25 C26 H26 119.4 . .
C21 C26 H26 119.4 . .
O5 C27 O6 126.0(9) . .
O5 C27 C23 119.1(10) . .
O6 C27 C23 114.9(8) . .
O8 C28 O7 120.7(9) . .
O8 C28 C25 120.1(8) . .
O7 C28 C25 118.7(8) . .
O8 C28 Sm1 61.4(5) . 5_575
O7 C28 Sm1 60.1(5) . 5_575
C25 C28 Sm1 164.1(7) . 5_575
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O9 C29 N3 120.2(12) . .
O9 C29 C30 126.6(13) . .
N3 C29 C30 113.2(11) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N3 C31 H31A 109.5 . .
N3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N3 C32 H32A 109.5 . .
N3 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N3 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O10 C33 N4 121.5(13) . .
O10 C33 C34 134.5(14) . .
N4 C33 C34 103.4(11) . .
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 . .
N4 C36 H36A 109.5 . .
N4 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N4 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N4 C35 H35A 109.5 . .
N4 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N4 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O10 2.303(8) .
Sm1 O1 2.343(7) 7
Sm1 O9 2.407(8) .
Sm1 O5 2.432(6) .
Sm1 O4 2.438(6) 8_455
Sm1 O7 2.453(6) 5_575
Sm1 O8 2.483(6) 5_575
Sm1 O3 2.501(6) 8_455
Sm1 C8 2.819(9) 8_455
Sm1 C28 2.825(10) 5_575
O5 C27 1.248(10) .
O6 C27 1.284(11) .
O7 C28 1.258(10) .
O7 Sm1 2.453(6) 5_575
O8 C28 1.230(10) .
O8 Sm1 2.483(6) 5_575
O4 C8 1.249(11) .
O4 Sm1 2.438(6) 8_556
O3 C8 1.260(11) .
O3 Sm1 2.501(6) 8_556
O1 C1 1.208(11) .
O1 Sm1 2.343(7) 7
O9 C29 1.249(9) .
O10 C33 1.233(9) .
O2 C1 1.273(11) .
O2 H2A 0.8200 .
N1 C6 1.357(12) .
N1 C9 1.463(12) .
N1 H1 0.8600 .
N2 C21 1.366(11) .
N2 C16 1.435(11) .
N2 H2 0.8600 .
N3 C29 1.367(9) .
N3 C31 1.434(9) .
N3 C32 1.455(9) .
N4 C33 1.362(9) .
N4 C36 1.430(9) .
N4 C35 1.457(9) .
C1 C2 1.540(13) .
C2 C7 1.371(13) .
C2 C3 1.378(12) .
C3 C4 1.385(12) .
C3 H3 0.9300 .
C4 C5 1.374(13) .
C4 C8 1.527(12) .
C5 C6 1.423(11) .
C5 H5 0.9300 .
C6 C7 1.381(12) .
C7 H7 0.9300 .
C8 Sm1 2.819(9) 8_556
C9 C10 1.514(13) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.407(13) .
C10 C15 1.424(14) .
C11 C12 1.424(13) .
C11 C17 1.505(14) .
C12 C13 1.377(14) .
C12 C18 1.522(13) .
C13 C14 1.398(13) .
C13 C16 1.533(13) .
C14 C15 1.390(13) .
C14 C19 1.511(14) .
C15 C20 1.545(14) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C21 C22 1.395(12) .
C21 C26 1.399(13) .
C22 C23 1.396(12) .
C22 H22 0.9300 .
C23 C24 1.390(12) .
C23 C27 1.533(13) .
C24 C25 1.389(12) .
C24 H24 0.9300 .
C25 C26 1.383(12) .
C25 C28 1.506(13) .
C26 H26 0.9300 .
C28 Sm1 2.825(10) 5_575
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C29 C30 1.529(9) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.509(9) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O10 Sm1 O5 C27 -148.6(10) . .
O1 Sm1 O5 C27 -61.1(10) 7 .
O9 Sm1 O5 C27 25.0(10) . .
O4 Sm1 O5 C27 12.7(12) 8_455 .
O7 Sm1 O5 C27 109.5(10) 5_575 .
O8 Sm1 O5 C27 139.7(9) 5_575 .
O3 Sm1 O5 C27 -106.4(10) 8_455 .
C8 Sm1 O5 C27 -53.6(15) 8_455 .
C28 Sm1 O5 C27 126.0(10) 5_575 .
O10 Sm1 O9 C29 138.6(14) . .
O1 Sm1 O9 C29 -151.8(14) 7 .
O5 Sm1 O9 C29 125.7(14) . .
O4 Sm1 O9 C29 -60.3(14) 8_455 .
O7 Sm1 O9 C29 47.7(14) 5_575 .
O8 Sm1 O9 C29 9.3(15) 5_575 .
O3 Sm1 O9 C29 -84.2(15) 8_455 .
C8 Sm1 O9 C29 -71.6(14) 8_455 .
C28 Sm1 O9 C29 31.2(15) 5_575 .
O1 Sm1 O10 C33 107.3(16) 7 .
O9 Sm1 O10 C33 176.6(14) . .
O5 Sm1 O10 C33 -170.4(16) . .
O4 Sm1 O10 C33 21.3(17) 8_455 .
O7 Sm1 O10 C33 -96.7(16) 5_575 .
O8 Sm1 O10 C33 -47.0(16) 5_575 .
O3 Sm1 O10 C33 31.9(16) 8_455 .
C8 Sm1 O10 C33 27.6(16) 8_455 .
C28 Sm1 O10 C33 -72.4(16) 5_575 .
Sm1 O1 C1 O2 19(3) 7 .
Sm1 O1 C1 C2 -155.0(14) 7 .
O1 C1 C2 C7 153.7(11) . .
O2 C1 C2 C7 -21.2(16) . .
O1 C1 C2 C3 -28.0(16) . .
O2 C1 C2 C3 157.0(11) . .
C7 C2 C3 C4 -4.3(17) . .
C1 C2 C3 C4 177.5(9) . .
C2 C3 C4 C5 1.5(16) . .
C2 C3 C4 C8 180.0(9) . .
C3 C4 C5 C6 -1.0(16) . .
C8 C4 C5 C6 -179.5(9) . .
C9 N1 C6 C7 169.0(11) . .
C9 N1 C6 C5 -8.9(19) . .
C4 C5 C6 N1 -179.0(11) . .
C4 C5 C6 C7 3.1(16) . .
C3 C2 C7 C6 6.7(17) . .
C1 C2 C7 C6 -175.2(10) . .
N1 C6 C7 C2 176.2(11) . .
C5 C6 C7 C2 -5.8(16) . .
Sm1 O4 C8 O3 1.5(11) 8_556 .
Sm1 O4 C8 C4 -179.0(7) 8_556 .
Sm1 O3 C8 O4 -1.5(10) 8_556 .
Sm1 O3 C8 C4 179.1(8) 8_556 .
C5 C4 C8 O4 -19.2(15) . .
C3 C4 C8 O4 162.2(10) . .
C5 C4 C8 O3 160.2(10) . .
C3 C4 C8 O3 -18.3(15) . .
C5 C4 C8 Sm1 -34(12) . 8_556
C3 C4 C8 Sm1 148(11) . 8_556
C6 N1 C9 C10 178.1(11) . .
N1 C9 C10 C11 86.0(12) . .
N1 C9 C10 C15 -90.1(12) . .
C15 C10 C11 C12 -3.8(14) . .
C9 C10 C11 C12 -179.8(8) . .
C15 C10 C11 C17 177.2(9) . .
C9 C10 C11 C17 1.2(14) . .
C10 C11 C12 C13 1.5(14) . .
C17 C11 C12 C13 -179.6(9) . .
C10 C11 C12 C18 -177.9(9) . .
C17 C11 C12 C18 1.0(14) . .
C11 C12 C13 C14 2.2(14) . .
C18 C12 C13 C14 -178.4(9) . .
C11 C12 C13 C16 178.8(8) . .
C18 C12 C13 C16 -1.8(14) . .
C12 C13 C14 C15 -3.5(15) . .
C16 C13 C14 C15 179.8(8) . .
C12 C13 C14 C19 176.1(9) . .
C16 C13 C14 C19 -0.5(14) . .
C13 C14 C15 C10 1.2(14) . .
C19 C14 C15 C10 -178.5(9) . .
C13 C14 C15 C20 178.0(9) . .
C19 C14 C15 C20 -1.7(14) . .
C11 C10 C15 C14 2.6(15) . .
C9 C10 C15 C14 178.6(8) . .
C11 C10 C15 C20 -174.2(9) . .
C9 C10 C15 C20 1.9(14) . .
C21 N2 C16 C13 171.2(11) . .
C12 C13 C16 N2 -88.7(12) . .
C14 C13 C16 N2 88.0(11) . .
C16 N2 C21 C22 -172.2(11) . .
C16 N2 C21 C26 5.5(19) . .
N2 C21 C22 C23 174.8(11) . .
C26 C21 C22 C23 -3.0(17) . .
C21 C22 C23 C24 2.2(17) . .
C21 C22 C23 C27 -178.4(10) . .
C22 C23 C24 C25 -1.0(17) . .
C27 C23 C24 C25 179.6(9) . .
C23 C24 C25 C26 0.7(16) . .
C23 C24 C25 C28 178.3(10) . .
C24 C25 C26 C21 -1.6(17) . .
C28 C25 C26 C21 -179.2(10) . .
N2 C21 C26 C25 -175.0(11) . .
C22 C21 C26 C25 2.7(17) . .
Sm1 O5 C27 O6 57.4(17) . .
Sm1 O5 C27 C23 -124.5(9) . .
C24 C23 C27 O5 -5.4(16) . .
C22 C23 C27 O5 175.2(10) . .
C24 C23 C27 O6 173.0(11) . .
C22 C23 C27 O6 -6.4(15) . .
Sm1 O8 C28 O7 10.2(11) 5_575 .
Sm1 O8 C28 C25 -161.8(9) 5_575 .
Sm1 O7 C28 O8 -10.4(11) 5_575 .
Sm1 O7 C28 C25 161.8(9) 5_575 .
C26 C25 C28 O8 -1.9(16) . .
C24 C25 C28 O8 -179.6(10) . .
C26 C25 C28 O7 -174.1(10) . .
C24 C25 C28 O7 8.2(16) . .
C26 C25 C28 Sm1 -93(2) . 5_575
C24 C25 C28 Sm1 90(2) . 5_575
Sm1 O9 C29 N3 -178.9(8) . .
Sm1 O9 C29 C30 2(2) . .
C31 N3 C29 O9 178.3(13) . .
C32 N3 C29 O9 -2(2) . .
C31 N3 C29 C30 -2(2) . .
C32 N3 C29 C30 177.4(12) . .
Sm1 O10 C33 N4 -128.2(14) . .
Sm1 O10 C33 C34 41(3) . .
C36 N4 C33 O10 -179.8(14) . .
C35 N4 C33 O10 -6(2) . .
C36 N4 C33 C34 8(2) . .
C35 N4 C33 C34 -177.7(12) . .
