#------------------------------------------------------------------------------
#$Date: 2019-11-22 21:49:27 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/65/4516554.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_4516554
loop_
_publ_author_name
'Reger, Daniel L.'
'Leitner, Andrew'
'Smith, Mark D.'
_publ_section_title
;
 Homochiral, Helical Coordination Complexes of Lanthanides(III) and
 Mixed-Metal Lanthanides(III): Impact of the 1,8-Naphthalimide
 Supramolecular Tecton on Structure, Magnetic Properties, and Luminescence
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5637
_journal_paper_doi               10.1021/acs.cgd.5b01387
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C122 H85 N8 O41 Sm3, 4(H2 O)'
_chemical_formula_sum            'C122 H93 N8 O45 Sm3'
_chemical_formula_weight         2842.09
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2015-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9573(9)
_cell_length_b                   14.9573(9)
_cell_length_c                   55.690(3)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.680
_cell_measurement_theta_min      2.280
_cell_volume                     12459.0(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEXII v2014.9-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            62028
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.690
_diffrn_reflns_theta_min         2.060
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0545 before and 0.0479 after correction.
The Ratio of minimum to maximum transmission is 0.8826.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       prism
_exptl_crystal_F_000             5708
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 4761 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(4)
_refine_ls_extinction_coef       0.00013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         11835
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0195P)²+29.1210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0722
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                11480
_reflns_number_total             11835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b01387_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        12459.1(17)
_cod_database_code               4516554
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C13C, C13Z}
3. Restrained distances
 C14C-O3C = C14Z-O3Z
 1.45 with sigma of 0.01
 O6-C1S
 1.45 with sigma of 0.01
 C1S-C2S
 1.54 with sigma of 0.02
 O1A-O3Z_$1
 -2.75 with sigma of 0.015
 C13C-C14C \\sim C13Z-C14Z
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uiso(C13C) = Uiso(C13Z)
Uiso(C14C) = Uiso(O3C) = Uiso(C14Z) = Uiso(O3Z)
5. Others
 Fixed Sof: C13C(0.5) H13C(0.5) C14C(0.5) H14E(0.5) H14F(0.5) O3C(0.5)
 C13Z(0.5) H13Z(0.5) C14Z(0.5) H14G(0.5) H14H(0.5) O3Z(0.5) O6(0.5) C1S(0.5)
 H1SA(0.5) H1SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5)
6.a Ternary CH refined with riding coordinates:
 C13A(H13A), C13B(H13B), C13C(H13C), C13Z(H13Z), C13D(H13D)
6.b Secondary CH2 refined with riding coordinates:
 C14A(H14A,H14B), C14B(H14C,H14D), C14C(H14E,H14F), C14Z(H14G,H14H), C14D(H14I,
 H14J), C1S(H1SA,H1SB)
6.c Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A), C12A(H12A), C6B(H6B),
 C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B), C12B(H12B), C6C(H6C), C7C(H7C),
 C8C(H8C), C10C(H10C), C11C(H11C), C12C(H12C), C6D(H6D), C7D(H7D), C8D(H8D),
 C10D(H10D), C11D(H11D), C12D(H12D)
6.d Idealised Me refined with riding coordinates:
 C2S(H2SA,H2SB,H2SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.58644(2) 0.43865(2) 0.20087(2) 0.01677(7) Uani 1 1 d . . . . .
Sm2 Sm 0.43830(2) 0.56170(2) 0.2500 0.02075(10) Uani 1 2 d S T P . .
C1A C 0.1705(4) 0.3455(4) 0.18487(11) 0.0273(15) Uani 1 1 d . . . . .
C2A C 0.0762(4) 0.3700(4) 0.18024(10) 0.0260(14) Uani 1 1 d . . . . .
C3A C 0.0514(4) 0.4603(5) 0.18049(10) 0.0280(15) Uani 1 1 d . . . . .
C4A C 0.1159(4) 0.5293(5) 0.18346(11) 0.0265(15) Uani 1 1 d . . . . .
C5A C 0.2110(4) 0.5066(4) 0.18594(10) 0.0244(14) Uani 1 1 d . . . . .
C6A C 0.0142(5) 0.3046(5) 0.17620(11) 0.0351(17) Uani 1 1 d . . . . .
H6A H 0.0319 0.2436 0.1759 0.042 Uiso 1 1 calc R . . . .
C7A C -0.0767(5) 0.3279(6) 0.17239(12) 0.0412(19) Uani 1 1 d . . . . .
H7A H -0.1201 0.2828 0.1694 0.049 Uiso 1 1 calc R . . . .
C8A C -0.1010(5) 0.4148(6) 0.17300(12) 0.0392(19) Uani 1 1 d . . . . .
H8A H -0.1621 0.4296 0.1706 0.047 Uiso 1 1 calc R . . . .
C9A C -0.0400(4) 0.4840(6) 0.17707(11) 0.0349(17) Uani 1 1 d . . . . .
C10A C -0.0630(5) 0.5759(5) 0.17729(11) 0.0408(18) Uani 1 1 d . . . . .
H10A H -0.1238 0.5927 0.1752 0.049 Uiso 1 1 calc R . . . .
C11A C -0.0002(6) 0.6404(6) 0.18045(14) 0.044(2) Uani 1 1 d . . . . .
H11A H -0.0177 0.7014 0.1808 0.053 Uiso 1 1 calc R . . . .
C12A C 0.0908(5) 0.6177(5) 0.18329(12) 0.0354(16) Uani 1 1 d . . . . .
H12A H 0.1345 0.6633 0.1851 0.042 Uiso 1 1 calc R . . . .
C13A C 0.3243(4) 0.3930(4) 0.19345(10) 0.0225(13) Uani 1 1 d . . . . .
H13A H 0.3257 0.3290 0.1986 0.027 Uiso 1 1 calc R . . . .
C14A C 0.3820(4) 0.4008(5) 0.17100(10) 0.0258(13) Uani 1 1 d . . . . .
H14A H 0.3539 0.3678 0.1576 0.031 Uiso 1 1 calc R . . . .
H14B H 0.3877 0.4643 0.1663 0.031 Uiso 1 1 calc R . . . .
C15A C 0.3571(4) 0.4486(4) 0.21437(10) 0.0239(13) Uani 1 1 d . . . . .
N1A N 0.2308(3) 0.4155(4) 0.18805(8) 0.0238(11) Uani 1 1 d . . . . .
O1A O 0.1956(3) 0.2684(3) 0.18631(10) 0.0450(14) Uani 1 1 d D . . . .
O2A O 0.2707(3) 0.5614(3) 0.18634(8) 0.0325(10) Uani 1 1 d . . . . .
O3A O 0.4693(3) 0.3639(3) 0.17607(7) 0.0249(10) Uani 1 1 d . . . . .
O4A O 0.4383(3) 0.4726(2) 0.21388(6) 0.0202(8) Uani 1 1 d . . . . .
O5A O 0.3090(3) 0.4698(4) 0.23162(7) 0.0396(13) Uani 1 1 d . . . . .
C1B C 0.3850(5) 0.8568(5) 0.18643(13) 0.0372(17) Uani 1 1 d . . . . .
C2B C 0.4038(5) 0.9527(4) 0.19133(12) 0.0338(16) Uani 1 1 d . . . . .
C3B C 0.4920(5) 0.9833(4) 0.19315(11) 0.0266(15) Uani 1 1 d . . . . .
C4B C 0.5650(5) 0.9235(4) 0.19107(10) 0.0265(13) Uani 1 1 d . . . . .
C5B C 0.5472(5) 0.8275(4) 0.18691(10) 0.0268(15) Uani 1 1 d . . . . .
C6B C 0.3335(6) 1.0117(6) 0.19338(15) 0.050(2) Uani 1 1 d . . . . .
H6B H 0.2738 0.9904 0.1925 0.060 Uiso 1 1 calc R . . . .
C7B C 0.3496(6) 1.1019(5) 0.19670(14) 0.051(2) Uani 1 1 d . . . . .
H7B H 0.3006 1.1420 0.1979 0.061 Uiso 1 1 calc R . . . .
C8B C 0.4347(7) 1.1343(5) 0.19821(12) 0.047(2) Uani 1 1 d . . . . .
H8B H 0.4443 1.1965 0.2005 0.056 Uiso 1 1 calc R . . . .
C9B C 0.5087(5) 1.0756(5) 0.19647(11) 0.0358(17) Uani 1 1 d . . . . .
C10B C 0.5979(6) 1.1047(5) 0.19775(12) 0.047(2) Uani 1 1 d . . . . .
H10B H 0.6103 1.1665 0.2000 0.056 Uiso 1 1 calc R . . . .
C11B C 0.6668(6) 1.0459(6) 0.19578(13) 0.046(2) Uani 1 1 d . . . . .
H11B H 0.7267 1.0669 0.1965 0.056 Uiso 1 1 calc R . . . .
C12B C 0.6499(5) 0.9534(5) 0.19262(12) 0.0343(16) Uani 1 1 d . . . . .
H12B H 0.6983 0.9125 0.1916 0.041 Uiso 1 1 calc R . . . .
C13B C 0.4427(5) 0.7048(4) 0.17757(11) 0.0327(15) Uani 1 1 d . . . . .
H13B H 0.3772 0.6942 0.1797 0.039 Uiso 1 1 calc R . . . .
C14B C 0.4636(7) 0.6851(5) 0.15155(13) 0.060(3) Uani 1 1 d . . . . .
H14C H 0.5265 0.7012 0.1481 0.072 Uiso 1 1 calc R . . . .
H14D H 0.4562 0.6203 0.1484 0.072 Uiso 1 1 calc R . . . .
C15B C 0.4916(4) 0.6412(4) 0.19516(10) 0.0260(13) Uani 1 1 d . . . . .
N1B N 0.4594(4) 0.7997(3) 0.18400(9) 0.0265(12) Uani 1 1 d . . . . .
O1B O 0.3101(4) 0.8270(4) 0.18395(13) 0.0621(17) Uani 1 1 d . . . . .
O2B O 0.6075(3) 0.7724(3) 0.18561(9) 0.0374(12) Uani 1 1 d . . . . .
O3B O 0.4072(6) 0.7333(4) 0.13659(11) 0.080(2) Uani 1 1 d . . . . .
O4B O 0.5362(3) 0.5793(3) 0.18637(7) 0.0282(10) Uani 1 1 d . . . . .
O5B O 0.4768(3) 0.6553(3) 0.21718(7) 0.0290(10) Uani 1 1 d . . . . .
C1C C 0.7266(5) 0.1489(5) 0.13476(12) 0.0373(17) Uani 1 1 d . . . . .
C2C C 0.6942(5) 0.0575(6) 0.13187(12) 0.0401(17) Uani 1 1 d . . . . .
C3C C 0.6012(5) 0.0399(5) 0.13202(11) 0.0378(18) Uani 1 1 d . . . . .
C4C C 0.5391(5) 0.1088(5) 0.13487(10) 0.0318(16) Uani 1 1 d . . . . .
C5C C 0.5701(5) 0.2023(5) 0.13651(10) 0.0338(16) Uani 1 1 d . . . . .
C6C C 0.7530(7) -0.0121(6) 0.12888(14) 0.054(2) Uani 1 1 d . . . . .
H6C H 0.8155 -0.0008 0.1284 0.065 Uiso 1 1 calc R . . . .
C7C C 0.7205(8) -0.1008(6) 0.12654(16) 0.069(3) Uani 1 1 d . . . . .
H7C H 0.7614 -0.1488 0.1245 0.083 Uiso 1 1 calc R . . . .
C8C C 0.6322(8) -0.1172(6) 0.12719(15) 0.062(3) Uani 1 1 d . . . . .
H8C H 0.6121 -0.1772 0.1258 0.074 Uiso 1 1 calc R . . . .
C9C C 0.5688(7) -0.0491(5) 0.12989(11) 0.049(2) Uani 1 1 d . . . . .
C10C C 0.4762(7) -0.0644(7) 0.13086(12) 0.059(3) Uani 1 1 d . . . . .
H10C H 0.4540 -0.1237 0.1295 0.071 Uiso 1 1 calc R . . . .
C11C C 0.4182(7) 0.0039(7) 0.13371(13) 0.055(3) Uani 1 1 d . . . . .
H11C H 0.3558 -0.0075 0.1344 0.066 Uiso 1 1 calc R . . . .
C12C C 0.4495(5) 0.0906(6) 0.13558(11) 0.0422(19) Uani 1 1 d . . . . .
H12C H 0.4081 0.1383 0.1374 0.051 Uiso 1 1 calc R . . . .
C13C C 0.6916(5) 0.3109(5) 0.13694(13) 0.0398(17) Uiso 0.5 1 d D . . A 1
H13C H 0.7573 0.3045 0.1398 0.048 Uiso 0.5 1 calc R . . A 1
C14C C 0.689(3) 0.3573(16) 0.1151(4) 0.107(3) Uiso 0.5 1 d D . . A 1
H14E H 0.6286 0.3466 0.1082 0.128 Uiso 0.5 1 calc R . . A 1
H14F H 0.7320 0.3276 0.1043 0.128 Uiso 0.5 1 calc R . . A 1
O3C O 0.7052(12) 0.4525(13) 0.1133(3) 0.107(3) Uiso 0.5 1 d D . . A 1
C13Z C 0.6916(5) 0.3109(5) 0.13694(13) 0.0398(17) Uiso 0.5 1 d D . . A 2
H13Z H 0.7570 0.3036 0.1401 0.048 Uiso 0.5 1 calc R . . A 2
C14Z C 0.692(3) 0.358(2) 0.1153(4) 0.107(3) Uiso 0.5 1 d D . . A 2
H14G H 0.7081 0.4214 0.1180 0.128 Uiso 0.5 1 calc R . . A 2
H14H H 0.6326 0.3554 0.1076 0.128 Uiso 0.5 1 calc R . . A 2
O3Z O 0.7582(12) 0.3153(12) 0.1004(3) 0.107(3) Uiso 0.5 1 d D . . A 2
C15C C 0.6601(4) 0.3561(4) 0.15981(10) 0.0241(13) Uani 1 1 d . . . . .
N1C N 0.6616(4) 0.2170(4) 0.13562(9) 0.0321(13) Uani 1 1 d . . . . .
O1C O 0.8056(4) 0.1693(4) 0.13551(11) 0.0588(17) Uani 1 1 d . . . . .
O2C O 0.5198(3) 0.2658(4) 0.13873(8) 0.0383(12) Uani 1 1 d . . . . .
O4C O 0.6481(3) 0.4390(3) 0.15953(7) 0.0338(11) Uani 1 1 d . . . . .
O5C O 0.6492(3) 0.3096(3) 0.17845(7) 0.0234(9) Uani 1 1 d . . . . .
C1D C 0.9143(4) 0.4940(5) 0.24208(10) 0.0307(16) Uani 1 1 d . . . . .
C2D C 0.9775(4) 0.4200(5) 0.24177(10) 0.0327(17) Uani 1 1 d . . . . .
C3D C 0.9485(5) 0.3325(5) 0.23602(11) 0.0317(16) Uani 1 1 d . . . . .
C4D C 0.8586(4) 0.3154(5) 0.22970(11) 0.0293(15) Uani 1 1 d . . . . .
C5D C 0.7945(4) 0.3891(4) 0.23016(10) 0.0222(13) Uani 1 1 d . . . . .
C6D C 1.0672(5) 0.4357(7) 0.24726(11) 0.0465(19) Uani 1 1 d . . . . .
H6D H 1.0871 0.4945 0.2509 0.056 Uiso 1 1 calc R . . . .
C7D C 1.1279(5) 0.3637(7) 0.24737(14) 0.056(3) Uani 1 1 d . . . . .
H7D H 1.1889 0.3741 0.2512 0.067 Uiso 1 1 calc R . . . .
C8D C 1.0997(5) 0.2784(7) 0.24194(13) 0.052(2) Uani 1 1 d . . . . .
H8D H 1.1414 0.2305 0.2424 0.063 Uiso 1 1 calc R . . . .
C9D C 1.0111(5) 0.2609(6) 0.23575(13) 0.046(2) Uani 1 1 d . . . . .
C10D C 0.9804(6) 0.1769(6) 0.22884(14) 0.049(2) Uani 1 1 d . . . . .
H10D H 1.0212 0.1282 0.2289 0.059 Uiso 1 1 calc R . . . .
C11D C 0.8933(5) 0.1615(6) 0.22194(15) 0.049(2) Uani 1 1 d . . . . .
H11D H 0.8748 0.1038 0.2168 0.058 Uiso 1 1 calc R . . . .
C12D C 0.8328(5) 0.2324(5) 0.22263(12) 0.0363(17) Uani 1 1 d . . . . .
H12D H 0.7724 0.2225 0.2181 0.044 Uiso 1 1 calc R . . . .
C13D C 0.7569(4) 0.5437(4) 0.23997(11) 0.0265(14) Uani 1 1 d . . . . .
H13D H 0.7819 0.5867 0.2520 0.032 Uiso 1 1 calc R . . . .
C14D C 0.7438(4) 0.5966(4) 0.21708(10) 0.0253(13) Uani 1 1 d . . . . .
H14I H 0.6972 0.6426 0.2196 0.030 Uiso 1 1 calc R . . . .
H14J H 0.8002 0.6274 0.2128 0.030 Uiso 1 1 calc R . . . .
C15D C 0.6697(4) 0.5073(3) 0.25110(10) 0.0160(11) Uani 1 1 d . . . . .
N1D N 0.8234(3) 0.4718(4) 0.23764(9) 0.0233(12) Uani 1 1 d . . . . .
O1D O 0.9338(3) 0.5715(3) 0.24574(8) 0.0381(11) Uani 1 1 d . . . . .
O2D O 0.7161(3) 0.3787(3) 0.22404(7) 0.0216(9) Uani 1 1 d . . . . .
O3D O 0.7177(3) 0.5387(3) 0.19778(7) 0.0230(9) Uani 1 1 d . . . . .
O4D O 0.5978(3) 0.5218(3) 0.23897(6) 0.0175(8) Uani 1 1 d . . . . .
O5D O 0.6744(3) 0.4697(3) 0.27066(6) 0.0195(9) Uani 1 1 d . . . . .
O6 O 0.3336(8) 0.6841(8) 0.2548(2) 0.052(3) Uiso 0.5 1 d D . . B -1
C1S C 0.317(2) 0.7671(12) 0.2425(5) 0.121(10) Uiso 0.5 1 d D . . B -1
H1SA H 0.2559 0.7624 0.2359 0.145 Uiso 0.5 1 calc R . . B -1
H1SB H 0.3581 0.7675 0.2285 0.145 Uiso 0.5 1 calc R . . B -1
C2S C 0.3234(15) 0.8580(14) 0.2532(4) 0.081(6) Uiso 0.5 1 d D . . B -1
H2SA H 0.3541 0.8544 0.2687 0.122 Uiso 0.5 1 calc R . . B -1
H2SB H 0.2631 0.8822 0.2556 0.122 Uiso 0.5 1 calc R . . B -1
H2SC H 0.3570 0.8974 0.2424 0.122 Uiso 0.5 1 calc R . . B -1
O7 O 0.7300(3) 0.6630(3) 0.16390(9) 0.0382(12) Uani 1 1 d . . . . .
O8 O 0.2346(6) 0.8456(6) 0.13409(16) 0.105(3) Uiso 1 1 d . . . . .
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
O3A Sm1 Sm2 101.39(9) . .
O3A Sm1 O2D 132.10(13) . .
O4A Sm1 Sm2 34.34(9) . .
O4A Sm1 O3A 67.15(13) . .
O4A Sm1 O4C 128.80(14) . .
O4A Sm1 O5C 131.99(13) . .
O4A Sm1 O2D 129.88(13) . .
O4A Sm1 O3D 129.01(13) . .
O4A Sm1 O4D 72.27(12) . .
O4A Sm1 O5D 68.56(13) . 8_665
O4B Sm1 Sm2 69.35(10) . .
O4B Sm1 O3A 89.24(14) . .
O4B Sm1 O4A 67.72(14) . .
O4B Sm1 O4C 78.46(15) . .
O4B Sm1 O5C 129.58(14) . .
O4B Sm1 O2D 137.70(14) . .
O4B Sm1 O3D 72.06(14) . .
O4B Sm1 O4D 82.39(13) . .
O4B Sm1 O5D 135.92(13) . 8_665
O4C Sm1 Sm2 147.74(11) . .
O4C Sm1 O3A 75.41(14) . .
O4C Sm1 O5C 52.73(15) . .
O4C Sm1 O2D 101.06(14) . .
O5C Sm1 Sm2 156.52(10) . .
O5C Sm1 O3A 68.80(13) . .
O5C Sm1 O2D 71.77(13) . .
O2D Sm1 Sm2 104.11(9) . .
O3D Sm1 Sm2 102.16(9) . .
O3D Sm1 O3A 142.13(13) . .
O3D Sm1 O4C 68.83(14) . .
O3D Sm1 O5C 97.76(14) . .
O3D Sm1 O2D 68.69(13) . .
O4D Sm1 Sm2 38.01(9) . .
O4D Sm1 O3A 138.68(13) . .
O4D Sm1 O4C 140.55(14) . .
O4D Sm1 O5C 143.03(13) . .
O4D Sm1 O2D 71.50(13) . .
O4D Sm1 O3D 72.56(13) . .
O4D Sm1 O5D 79.41(12) . 8_665
O5D Sm1 Sm2 71.64(9) 8_665 .
O5D Sm1 O3A 79.01(13) 8_665 .
O5D Sm1 O4C 136.48(14) 8_665 .
O5D Sm1 O5C 85.34(13) 8_665 .
O5D Sm1 O2D 71.69(13) 8_665 .
O5D Sm1 O3D 136.86(13) 8_665 .
Sm1 Sm2 Sm1 87.564(12) . 8_665
C15A Sm2 Sm1 110.05(12) . 8_665
C15A Sm2 Sm1 110.05(12) 8_665 .
C15A Sm2 Sm1 59.21(12) 8_665 8_665
C15A Sm2 Sm1 59.21(12) . .
C15A Sm2 C15A 166.6(2) 8_665 .
O4A Sm2 Sm1 33.89(10) 8_665 8_665
O4A Sm2 Sm1 33.90(10) . .
O4A Sm2 Sm1 105.43(9) 8_665 .
O4A Sm2 Sm1 105.43(9) . 8_665
O4A Sm2 C15A 143.93(16) . 8_665
O4A Sm2 C15A 25.87(15) . .
O4A Sm2 C15A 25.88(15) 8_665 8_665
O4A Sm2 C15A 143.93(16) 8_665 .
O4A Sm2 O4A 134.01(19) 8_665 .
O4A Sm2 O5A 51.39(14) 8_665 8_665
O4A Sm2 O5A 138.03(15) 8_665 .
O4A Sm2 O5A 138.03(15) . 8_665
O4A Sm2 O5A 51.39(14) . .
O4A Sm2 O4D 71.46(12) 8_665 .
O4A Sm2 O4D 70.60(13) 8_665 8_665
O4A Sm2 O4D 71.47(12) . 8_665
O4A Sm2 O4D 70.61(13) . .
O4A Sm2 O6 105.4(3) 8_665 .
O4A Sm2 O6 120.6(3) . .
O5A Sm2 Sm1 84.15(10) 8_665 8_665
O5A Sm2 Sm1 108.83(12) 8_665 .
O5A Sm2 Sm1 108.83(12) . 8_665
O5A Sm2 Sm1 84.15(10) . .
O5A Sm2 C15A 25.55(15) . .
O5A Sm2 C15A 159.72(15) 8_665 .
O5A Sm2 C15A 25.55(15) 8_665 8_665
O5A Sm2 C15A 159.72(15) . 8_665
O5A Sm2 O5A 162.4(2) 8_665 .
O5B Sm2 Sm1 66.88(10) 8_665 8_665
O5B Sm2 Sm1 138.33(11) . 8_665
O5B Sm2 Sm1 138.33(11) 8_665 .
O5B Sm2 Sm1 66.88(10) . .
O5B Sm2 C15A 85.29(16) 8_665 8_665
O5B Sm2 C15A 85.29(16) . .
O5B Sm2 C15A 98.02(16) 8_665 .
O5B Sm2 C15A 98.02(16) . 8_665
O5B Sm2 O4A 120.54(14) . 8_665
O5B Sm2 O4A 71.55(13) . .
O5B Sm2 O4A 71.55(14) 8_665 8_665
O5B Sm2 O4A 120.54(14) 8_665 .
O5B Sm2 O5A 74.62(14) 8_665 .
O5B Sm2 O5A 100.97(15) . .
O5B Sm2 O5A 100.97(15) 8_665 8_665
O5B Sm2 O5A 74.61(14) . 8_665
O5B Sm2 O5B 151.6(2) . 8_665
O5B Sm2 O4D 133.20(13) . 8_665
O5B Sm2 O4D 73.96(14) . .
O5B Sm2 O4D 133.20(13) 8_665 .
O5B Sm2 O4D 73.96(14) 8_665 8_665
O5B Sm2 O6 73.6(3) 8_665 .
O5B Sm2 O6 78.2(3) . .
O4D Sm2 Sm1 36.79(8) 8_665 8_665
O4D Sm2 Sm1 66.39(8) 8_665 .
O4D Sm2 Sm1 66.39(8) . 8_665
O4D Sm2 Sm1 36.79(8) . .
O4D Sm2 C15A 73.33(15) . 8_665
O4D Sm2 C15A 73.33(15) 8_665 .
O4D Sm2 C15A 95.28(14) 8_665 8_665
O4D Sm2 C15A 95.28(14) . .
O4D Sm2 O5A 118.89(14) . .
O4D Sm2 O5A 76.78(15) 8_665 .
O4D Sm2 O5A 76.78(15) . 8_665
O4D Sm2 O5A 118.89(14) 8_665 8_665
O4D Sm2 O4D 67.40(17) . 8_665
O6 Sm2 Sm1 130.2(3) . 8_665
O6 Sm2 Sm1 141.8(3) . .
O6 Sm2 C15A 89.1(3) . 8_665
O6 Sm2 C15A 104.3(3) . .
O6 Sm2 O5A 87.8(3) . .
O6 Sm2 O5A 74.6(3) . 8_665
O6 Sm2 O4D 144.3(3) . .
O6 Sm2 O4D 146.8(3) . 8_665
N1A C1A C2A 116.9(6) . .
O1A C1A C2A 122.7(6) . .
O1A C1A N1A 120.3(6) . .
C3A C2A C1A 119.3(6) . .
C6A C2A C1A 119.9(6) . .
C6A C2A C3A 120.8(6) . .
C2A C3A C4A 121.4(6) . .
C2A C3A C9A 119.5(6) . .
C4A C3A C9A 119.1(6) . .
C3A C4A C5A 120.0(6) . .
C12A C4A C3A 120.8(6) . .
C12A C4A C5A 119.2(6) . .
N1A C5A C4A 115.9(6) . .
O2A C5A C4A 124.0(6) . .
O2A C5A N1A 120.1(6) . .
C2A C6A H6A 120.0 . .
C2A C6A C7A 119.9(7) . .
C7A C6A H6A 120.0 . .
C6A C7A H7A 120.3 . .
C8A C7A C6A 119.4(7) . .
C8A C7A H7A 120.3 . .
C7A C8A H8A 118.6 . .
C7A C8A C9A 122.8(7) . .
C9A C8A H8A 118.6 . .
C8A C9A C3A 117.6(7) . .
C8A C9A C10A 124.1(7) . .
C10A C9A C3A 118.3(7) . .
C9A C10A H10A 119.3 . .
C11A C10A C9A 121.4(7) . .
C11A C10A H10A 119.3 . .
C10A C11A H11A 119.6 . .
C10A C11A C12A 120.7(7) . .
C12A C11A H11A 119.6 . .
C4A C12A C11A 119.7(7) . .
C4A C12A H12A 120.2 . .
C11A C12A H12A 120.2 . .
C14A C13A H13A 107.3 . .
C15A C13A H13A 107.3 . .
C15A C13A C14A 114.0(5) . .
N1A C13A H13A 107.3 . .
N1A C13A C14A 110.7(5) . .
N1A C13A C15A 109.9(5) . .
C13A C14A H14A 109.9 . .
C13A C14A H14B 109.9 . .
H14A C14A H14B 108.3 . .
O3A C14A C13A 108.8(5) . .
O3A C14A H14A 109.9 . .
O3A C14A H14B 109.9 . .
C13A C15A Sm2 172.4(4) . .
O4A C15A Sm2 56.2(3) . .
O4A C15A C13A 116.7(5) . .
O5A C15A Sm2 63.9(3) . .
O5A C15A C13A 123.3(5) . .
O5A C15A O4A 120.0(6) . .
C1A N1A C5A 125.8(5) . .
C1A N1A C13A 118.1(5) . .
C5A N1A C13A 116.1(5) . .
C14A O3A Sm1 124.8(3) . .
Sm1 O4A Sm2 111.76(15) . .
C15A O4A Sm1 146.8(4) . .
C15A O4A Sm2 97.9(3) . .
C15A O5A Sm2 90.5(4) . .
N1B C1B C2B 117.0(6) . .
O1B C1B C2B 123.3(7) . .
O1B C1B N1B 119.7(7) . .
C3B C2B C1B 120.4(6) . .
C6B C2B C1B 119.3(7) . .
C6B C2B C3B 120.2(7) . .
C2B C3B C4B 121.0(6) . .
C2B C3B C9B 119.6(6) . .
C4B C3B C9B 119.4(7) . .
C3B C4B C5B 119.1(6) . .
C12B C4B C3B 120.8(6) . .
C12B C4B C5B 120.1(6) . .
N1B C5B C4B 118.7(6) . .
O2B C5B C4B 122.1(6) . .
O2B C5B N1B 119.2(6) . .
C2B C6B H6B 119.9 . .
C2B C6B C7B 120.2(9) . .
C7B C6B H6B 119.9 . .
C6B C7B H7B 119.4 . .
C8B C7B C6B 121.2(7) . .
C8B C7B H7B 119.4 . .
C7B C8B H8B 119.8 . .
C7B C8B C9B 120.3(7) . .
C9B C8B H8B 119.8 . .
C3B C9B C8B 118.4(7) . .
C10B C9B C3B 118.5(7) . .
C10B C9B C8B 123.2(7) . .
C9B C10B H10B 119.5 . .
C11B C10B C9B 121.0(7) . .
C11B C10B H10B 119.5 . .
C10B C11B H11B 119.8 . .
C10B C11B C12B 120.4(8) . .
C12B C11B H11B 119.8 . .
C4B C12B C11B 120.0(7) . .
C4B C12B H12B 120.0 . .
C11B C12B H12B 120.0 . .
C14B C13B H13B 106.8 . .
C14B C13B C15B 112.8(6) . .
C15B C13B H13B 106.8 . .
N1B C13B H13B 106.8 . .
N1B C13B C14B 112.5(5) . .
N1B C13B C15B 110.8(5) . .
C13B C14B H14C 109.6 . .
C13B C14B H14D 109.6 . .
H14C C14B H14D 108.1 . .
O3B C14B C13B 110.4(8) . .
O3B C14B H14C 109.6 . .
O3B C14B H14D 109.6 . .
O4B C15B C13B 117.6(5) . .
O4B C15B O5B 126.9(5) . .
O5B C15B C13B 115.4(6) . .
C1B N1B C13B 118.0(6) . .
C5B N1B C1B 123.6(6) . .
C5B N1B C13B 118.4(5) . .
C15B O4B Sm1 134.1(4) . .
C15B O5B Sm2 133.8(4) . .
N1C C1C C2C 116.9(6) . .
O1C C1C C2C 124.0(7) . .
O1C C1C N1C 119.1(7) . .
C3C C2C C1C 119.9(7) . .
C6C C2C C1C 120.7(8) . .
C6C C2C C3C 119.3(8) . .
C2C C3C C9C 120.5(8) . .
C4C C3C C2C 121.2(7) . .
C4C C3C C9C 118.3(8) . .
C3C C4C C5C 119.8(7) . .
C12C C4C C3C 120.5(7) . .
C12C C4C C5C 119.7(7) . .
N1C C5C C4C 117.3(6) . .
O2C C5C C4C 123.5(7) . .
O2C C5C N1C 119.2(7) . .
C2C C6C H6C 120.0 . .
C2C C6C C7C 120.1(9) . .
C7C C6C H6C 120.0 . .
C6C C7C H7C 119.8 . .
C8C C7C C6C 120.3(9) . .
C8C C7C H7C 119.8 . .
C7C C8C H8C 118.8 . .
C7C C8C C9C 122.4(9) . .
C9C C8C H8C 118.8 . .
C8C C9C C3C 117.4(9) . .
C8C C9C C10C 123.6(9) . .
C10C C9C C3C 119.0(9) . .
C9C C10C H10C 119.5 . .
C11C C10C C9C 121.0(9) . .
C11C C10C H10C 119.5 . .
C10C C11C H11C 119.9 . .
C10C C11C C12C 120.2(8) . .
C12C C11C H11C 119.9 . .
C4C C12C C11C 121.1(8) . .
C4C C12C H12C 119.5 . .
C11C C12C H12C 119.5 . .
C14C C13C H13C 102.5 . .
C14C C13C C15C 119.9(13) . .
C14C C13C N1C 114.7(14) . .
C15C C13C H13C 102.5 . .
N1C C13C H13C 102.5 . .
N1C C13C C15C 111.8(6) . .
C13C C14C H14E 106.7 . .
C13C C14C H14F 106.7 . .
C13C C14C O3C 123(2) . .
H14E C14C H14F 106.6 . .
O3C C14C H14E 106.7 . .
O3C C14C H14F 106.7 . .
C14Z C13Z H13Z 101.7 . .
C14Z C13Z C15C 120.2(12) . .
C14Z C13Z N1C 116.0(18) . .
C15C C13Z H13Z 101.7 . .
N1C C13Z H13Z 101.7 . .
N1C C13Z C15C 111.8(6) . .
C13Z C14Z H14G 110.5 . .
C13Z C14Z H14H 110.5 . .
C13Z C14Z O3Z 106.3(16) . .
H14G C14Z H14H 108.7 . .
O3Z C14Z H14G 110.5 . .
O3Z C14Z H14H 110.5 . .
O4C C15C C13C 118.4(5) . .
O4C C15C C13Z 118.4(5) . .
O4C C15C O5C 122.6(5) . .
O5C C15C C13C 119.1(6) . .
O5C C15C C13Z 119.1(6) . .
C1C N1C C13C 118.6(6) . .
C1C N1C C13Z 118.6(6) . .
C5C N1C C1C 124.6(6) . .
C5C N1C C13C 116.7(6) . .
C5C N1C C13Z 116.7(6) . .
C15C O4C Sm1 92.2(3) . .
C15C O5C Sm1 92.0(4) . .
N1D C1D C2D 116.3(6) . .
O1D C1D C2D 125.0(6) . .
O1D C1D N1D 118.8(7) . .
C3D C2D C1D 120.5(6) . .
C6D C2D C1D 119.6(7) . .
C6D C2D C3D 120.0(7) . .
C2D C3D C9D 119.7(7) . .
C4D C3D C2D 121.0(6) . .
C4D C3D C9D 119.2(7) . .
C3D C4D C5D 118.9(7) . .
C12D C4D C3D 120.6(6) . .
C12D C4D C5D 120.5(6) . .
N1D C5D C4D 118.6(5) . .
O2D C5D C4D 121.7(6) . .
O2D C5D N1D 119.7(5) . .
C2D C6D H6D 120.2 . .
C2D C6D C7D 119.5(9) . .
C7D C6D H6D 120.2 . .
C6D C7D H7D 119.7 . .
C8D C7D C6D 120.6(8) . .
C8D C7D H7D 119.7 . .
C7D C8D H8D 119.4 . .
C7D C8D C9D 121.2(8) . .
C9D C8D H8D 119.4 . .
C8D C9D C3D 118.9(9) . .
C10D C9D C3D 117.7(7) . .
C10D C9D C8D 123.4(8) . .
C9D C10D H10D 118.7 . .
C11D C10D C9D 122.6(7) . .
C11D C10D H10D 118.7 . .
C10D C11D H11D 120.7 . .
C10D C11D C12D 118.6(8) . .
C12D C11D H11D 120.7 . .
C4D C12D C11D 121.2(7) . .
C4D C12D H12D 119.4 . .
C11D C12D H12D 119.4 . .
C14D C13D H13D 106.0 . .
C14D C13D C15D 114.5(5) . .
C15D C13D H13D 106.0 . .
N1D C13D H13D 106.0 . .
N1D C13D C14D 113.3(5) . .
N1D C13D C15D 110.4(5) . .
C13D C14D H14I 109.5 . .
C13D C14D H14J 109.5 . .
H14I C14D H14J 108.1 . .
O3D C14D C13D 110.5(5) . .
O3D C14D H14I 109.5 . .
O3D C14D H14J 109.5 . .
O4D C15D C13D 115.8(5) . .
O5D C15D C13D 118.0(5) . .
O5D C15D O4D 126.1(5) . .
C1D N1D C13D 117.5(6) . .
C5D N1D C1D 124.2(6) . .
C5D N1D C13D 118.2(5) . .
C5D O2D Sm1 146.9(4) . .
C14D O3D Sm1 121.9(3) . .
Sm1 O4D Sm2 105.20(14) . .
C15D O4D Sm1 115.1(3) . .
C15D O4D Sm2 134.3(3) . .
C15D O5D Sm1 133.4(4) . 8_665
C1S O6 Sm2 135.2(14) . .
O6 C1S H1SA 105.9 . .
O6 C1S H1SB 105.9 . .
O6 C1S C2S 126(2) . .
H1SA C1S H1SB 106.2 . .
C2S C1S H1SA 105.9 . .
C2S C1S H1SB 105.9 . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 Sm2 3.9726(4) .
Sm1 O3A 2.496(4) .
Sm1 O4A 2.386(4) .
Sm1 O4B 2.376(4) .
Sm1 O4C 2.480(4) .
Sm1 O5C 2.483(4) .
Sm1 O2D 2.495(4) .
Sm1 O3D 2.475(4) .
Sm1 O4D 2.465(4) .
Sm1 O5D 2.465(4) 8_665
Sm2 Sm1 3.9728(4) 8_665
Sm2 C15A 2.876(6) 8_665
Sm2 C15A 2.876(6) .
Sm2 O4A 2.413(4) .
Sm2 O4A 2.413(4) 8_665
Sm2 O5A 2.584(5) 8_665
Sm2 O5A 2.584(5) .
Sm2 O5B 2.373(4) .
Sm2 O5B 2.373(4) 8_665
Sm2 O4D 2.535(4) 8_665
Sm2 O4D 2.535(4) .
Sm2 O6 2.424(9) .
C1A C2A 1.480(9) .
C1A N1A 1.392(8) .
C1A O1A 1.215(8) .
C2A C3A 1.401(9) .
C2A C6A 1.366(9) .
C3A C4A 1.423(9) .
C3A C9A 1.424(9) .
C4A C5A 1.469(9) .
C4A C12A 1.374(10) .
C5A N1A 1.400(9) .
C5A O2A 1.212(8) .
C6A H6A 0.9500 .
C6A C7A 1.420(11) .
C7A H7A 0.9500 .
C7A C8A 1.350(11) .
C8A H8A 0.9500 .
C8A C9A 1.399(10) .
C9A C10A 1.416(11) .
C10A H10A 0.9500 .
C10A C11A 1.358(11) .
C11A H11A 0.9500 .
C11A C12A 1.413(10) .
C12A H12A 0.9500 .
C13A H13A 1.0000 .
C13A C14A 1.524(8) .
C13A C15A 1.513(8) .
C13A N1A 1.470(7) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14A O3A 1.446(7) .
C15A O4A 1.267(7) .
C15A O5A 1.241(7) .
C1B C2B 1.486(10) .
C1B N1B 1.409(9) .
C1B O1B 1.214(9) .
C2B C3B 1.400(10) .
C2B C6B 1.378(10) .
C3B C4B 1.415(9) .
C3B C9B 1.416(10) .
C4B C5B 1.479(9) .
C4B C12B 1.349(10) .
C5B N1B 1.387(9) .
C5B O2B 1.224(8) .
C6B H6B 0.9500 .
C6B C7B 1.383(12) .
C7B H7B 0.9500 .
C7B C8B 1.364(13) .
C8B H8B 0.9500 .
C8B C9B 1.416(11) .
C9B C10B 1.405(11) .
C10B H10B 0.9500 .
C10B C11B 1.360(12) .
C11B H11B 0.9500 .
C11B C12B 1.417(11) .
C12B H12B 0.9500 .
C13B H13B 1.0000 .
C13B C14B 1.512(10) .
C13B C15B 1.549(8) .
C13B N1B 1.485(8) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C14B O3B 1.388(9) .
C15B O4B 1.241(7) .
C15B O5B 1.264(7) .
C1C C2C 1.460(11) .
C1C N1C 1.409(9) .
C1C O1C 1.221(9) .
C2C C3C 1.415(11) .
C2C C6C 1.372(11) .
C3C C4C 1.397(10) .
C3C C9C 1.423(11) .
C4C C5C 1.476(10) .
C4C C12C 1.368(10) .
C5C N1C 1.387(9) .
C5C O2C 1.217(8) .
C6C H6C 0.9500 .
C6C C7C 1.418(13) .
C7C H7C 0.9500 .
C7C C8C 1.344(14) .
C8C H8C 0.9500 .
C8C C9C 1.399(13) .
C9C C10C 1.406(13) .
C10C H10C 0.9500 .
C10C C11C 1.350(14) .
C11C H11C 0.9500 .
C11C C12C 1.382(12) .
C12C H12C 0.9500 .
C13C H13C 1.0000 .
C13C C14C 1.402(16) .
C13C C15C 1.517(9) .
C13C N1C 1.476(9) .
C14C H14E 0.9900 .
C14C H14F 0.9900 .
C14C O3C 1.450(14) .
C13Z H13Z 1.0000 .
C13Z C14Z 1.397(16) .
C13Z C15C 1.517(9) .
C13Z N1C 1.476(9) .
C14Z H14G 0.9900 .
C14Z H14H 0.9900 .
C14Z O3Z 1.440(14) .
C15C O4C 1.253(8) .
C15C O5C 1.260(7) .
C1D C2D 1.455(10) .
C1D N1D 1.422(8) .
C1D O1D 1.213(8) .
C2D C3D 1.416(10) .
C2D C6D 1.396(10) .
C3D C4D 1.412(10) .
C3D C9D 1.422(10) .
C4D C5D 1.462(9) .
C4D C12D 1.358(10) .
C5D N1D 1.375(8) .
C5D O2D 1.232(7) .
C6D H6D 0.9500 .
C6D C7D 1.408(12) .
C7D H7D 0.9500 .
C7D C8D 1.379(13) .
C8D H8D 0.9500 .
C8D C9D 1.393(12) .
C9D C10D 1.393(13) .
C10D H10D 0.9500 .
C10D C11D 1.378(12) .
C11D H11D 0.9500 .
C11D C12D 1.395(10) .
C12D H12D 0.9500 .
C13D H13D 1.0000 .
C13D C14D 1.513(8) .
C13D C15D 1.543(8) .
C13D N1D 1.471(8) .
C14D H14I 0.9900 .
C14D H14J 0.9900 .
C14D O3D 1.435(7) .
C15D O4D 1.288(7) .
C15D O5D 1.228(7) .
O5D Sm1 2.466(4) 8_665
O6 C1S 1.439(13) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S C2S 1.49(2) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
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_4
Sm2 C15A O4A Sm1 153.8(7) .
Sm2 O6 C1S C2S -119(2) .
C1A C2A C3A C4A 4.4(9) .
C1A C2A C3A C9A -177.3(5) .
C1A C2A C6A C7A 178.3(6) .
C2A C1A N1A C5A -3.8(9) .
C2A C1A N1A C13A 178.1(5) .
C2A C3A C4A C5A 1.0(9) .
C2A C3A C4A C12A 179.0(6) .
C2A C3A C9A C8A -1.5(9) .
C2A C3A C9A C10A -179.7(6) .
C2A C6A C7A C8A -0.5(10) .
C3A C2A C6A C7A -0.5(10) .
C3A C4A C5A N1A -7.4(8) .
C3A C4A C5A O2A 173.0(6) .
C3A C4A C12A C11A 0.8(10) .
C3A C9A C10A C11A 0.5(9) .
C4A C3A C9A C8A 176.8(6) .
C4A C3A C9A C10A -1.3(9) .
C4A C5A N1A C1A 8.9(9) .
C4A C5A N1A C13A -172.9(5) .
C5A C4A C12A C11A 178.8(6) .
C6A C2A C3A C4A -176.8(6) .
C6A C2A C3A C9A 1.5(9) .
C6A C7A C8A C9A 0.5(10) .
C7A C8A C9A C3A 0.5(10) .
C7A C8A C9A C10A 178.6(6) .
C8A C9A C10A C11A -177.5(7) .
C9A C3A C4A C5A -177.3(5) .
C9A C3A C4A C12A 0.6(9) .
C9A C10A C11A C12A 0.9(11) .
C10A C11A C12A C4A -1.6(11) .
C12A C4A C5A N1A 174.7(6) .
C12A C4A C5A O2A -4.9(10) .
C13A C14A O3A Sm1 -74.6(6) .
C13A C15A O4A Sm1 -29.3(10) .
C13A C15A O4A Sm2 176.9(4) .
C13A C15A O5A Sm2 -177.3(5) .
C14A C13A C15A O4A -20.4(8) .
C14A C13A C15A O5A 160.7(6) .
C14A C13A N1A C1A 100.7(6) .
C14A C13A N1A C5A -77.6(7) .
C15A C13A C14A O3A 65.1(7) .
C15A C13A N1A C1A -132.5(6) .
C15A C13A N1A C5A 49.1(7) .
N1A C1A C2A C3A -3.2(8) .
N1A C1A C2A C6A 177.9(6) .
N1A C13A C14A O3A -170.4(5) .
N1A C13A C15A O4A -145.3(5) .
N1A C13A C15A O5A 35.8(8) .
O1A C1A C2A C3A 175.6(6) .
O1A C1A C2A C6A -3.2(10) .
O1A C1A N1A C5A 177.4(6) .
O1A C1A N1A C13A -0.8(9) .
O2A C5A N1A C1A -171.4(6) .
O2A C5A N1A C13A 6.8(8) .
O4A C15A O5A Sm2 3.9(6) .
O5A C15A O4A Sm1 149.6(5) .
O5A C15A O4A Sm2 -4.2(6) .
C1B C2B C3B C4B -1.9(10) .
C1B C2B C3B C9B 176.4(6) .
C1B C2B C6B C7B -176.6(7) .
C2B C1B N1B C5B 2.7(10) .
C2B C1B N1B C13B -176.2(6) .
C2B C3B C4B C5B 0.0(9) .
C2B C3B C4B C12B 179.4(6) .
C2B C3B C9B C8B 0.9(9) .
C2B C3B C9B C10B -178.7(6) .
C2B C6B C7B C8B -0.6(13) .
C3B C2B C6B C7B 1.5(12) .
C3B C4B C5B N1B 3.1(8) .
C3B C4B C5B O2B -178.0(6) .
C3B C4B C12B C11B -1.5(9) .
C3B C9B C10B C11B 0.2(10) .
C4B C3B C9B C8B 179.2(6) .
C4B C3B C9B C10B -0.4(9) .
C4B C5B N1B C1B -4.6(9) .
C4B C5B N1B C13B 174.3(5) .
C5B C4B C12B C11B 177.9(6) .
C6B C2B C3B C4B -179.9(6) .
C6B C2B C3B C9B -1.6(10) .
C6B C7B C8B C9B -0.2(12) .
C7B C8B C9B C3B 0.0(10) .
C7B C8B C9B C10B 179.6(7) .
C8B C9B C10B C11B -179.5(7) .
C9B C3B C4B C5B -178.3(5) .
C9B C3B C4B C12B 1.1(9) .
C9B C10B C11B C12B -0.6(11) .
C10B C11B C12B C4B 1.3(11) .
C12B C4B C5B N1B -176.3(6) .
C12B C4B C5B O2B 2.6(9) .
C13B C15B O4B Sm1 -157.1(4) .
C13B C15B O5B Sm2 132.2(5) .
C14B C13B C15B O4B -4.7(9) .
C14B C13B C15B O5B 179.5(6) .
C14B C13B N1B C1B 103.8(8) .
C14B C13B N1B C5B -75.2(8) .
C15B C13B C14B O3B 169.9(6) .
C15B C13B N1B C1B -128.9(6) .
C15B C13B N1B C5B 52.2(8) .
N1B C1B C2B C3B 0.6(10) .
N1B C1B C2B C6B 178.7(7) .
N1B C13B C14B O3B -63.8(9) .
N1B C13B C15B O4B -131.8(6) .
N1B C13B C15B O5B 52.4(8) .
O1B C1B C2B C3B -177.7(7) .
O1B C1B C2B C6B 0.4(12) .
O1B C1B N1B C5B -178.9(7) .
O1B C1B N1B C13B 2.2(10) .
O2B C5B N1B C1B 176.5(6) .
O2B C5B N1B C13B -4.6(8) .
O4B C15B O5B Sm2 -43.2(10) .
O5B C15B O4B Sm1 18.2(10) .
C1C C2C C3C C4C 0.1(10) .
C1C C2C C3C C9C -178.3(6) .
C1C C2C C6C C7C 178.8(7) .
C2C C1C N1C C5C 7.2(9) .
C2C C1C N1C C13C -176.1(6) .
C2C C1C N1C C13Z -176.1(6) .
C2C C3C C4C C5C 3.2(9) .
C2C C3C C4C C12C -178.3(6) .
C2C C3C C9C C8C -1.3(10) .
C2C C3C C9C C10C 178.0(6) .
C2C C6C C7C C8C 0.1(14) .
C3C C2C C6C C7C -1.5(12) .
C3C C4C C5C N1C -1.4(8) .
C3C C4C C5C O2C 179.2(6) .
C3C C4C C12C C11C 0.5(10) .
C3C C9C C10C C11C 0.1(11) .
C4C C3C C9C C8C -179.7(6) .
C4C C3C C9C C10C -0.3(10) .
C4C C5C N1C C1C -4.1(9) .
C4C C5C N1C C13C 179.2(5) .
C4C C5C N1C C13Z 179.2(5) .
C5C C4C C12C C11C 179.0(6) .
C6C C2C C3C C4C -179.6(7) .
C6C C2C C3C C9C 2.1(11) .
C6C C7C C8C C9C 0.7(14) .
C7C C8C C9C C3C -0.1(12) .
C7C C8C C9C C10C -179.4(8) .
C8C C9C C10C C11C 179.4(7) .
C9C C3C C4C C5C -178.4(6) .
C9C C3C C4C C12C 0.0(9) .
C9C C10C C11C C12C 0.4(11) .
C10C C11C C12C C4C -0.7(11) .
C12C C4C C5C N1C -179.8(6) .
C12C C4C C5C O2C 0.7(9) .
C13C C15C O4C Sm1 174.4(5) .
C13C C15C O5C Sm1 -174.5(5) .
C14C C13C C15C O4C -13(2) .
C14C C13C C15C O5C 168(2) .
C14C C13C N1C C1C 101(2) .
C14C C13C N1C C5C -82(2) .
C13Z C15C O4C Sm1 174.4(5) .
C13Z C15C O5C Sm1 -174.5(5) .
C14Z C13Z C15C O4C -11(2) .
C14Z C13Z C15C O5C 171(2) .
C14Z C13Z N1C C1C 98.8(16) .
C14Z C13Z N1C C5C -84.3(16) .
C15C C13C C14C O3C 35(4) .
C15C C13C N1C C1C -118.4(6) .
C15C C13C N1C C5C 58.6(8) .
C15C C13Z C14Z O3Z 155.4(17) .
C15C C13Z N1C C1C -118.4(6) .
C15C C13Z N1C C5C 58.6(8) .
N1C C1C C2C C3C -5.1(9) .
N1C C1C C2C C6C 174.6(7) .
N1C C13C C14C O3C 172(3) .
N1C C13C C15C O4C -151.9(6) .
N1C C13C C15C O5C 29.8(8) .
N1C C13Z C14Z O3Z -65(3) .
N1C C13Z C15C O4C -151.9(6) .
N1C C13Z C15C O5C 29.8(8) .
O1C C1C C2C C3C 177.9(7) .
O1C C1C C2C C6C -2.5(11) .
O1C C1C N1C C5C -175.5(6) .
O1C C1C N1C C13C 1.1(9) .
O1C C1C N1C C13Z 1.1(9) .
O2C C5C N1C C1C 175.4(6) .
O2C C5C N1C C13C -1.3(8) .
O2C C5C N1C C13Z -1.3(8) .
O4C C15C O5C Sm1 7.3(6) .
O5C C15C O4C Sm1 -7.3(6) .
C1D C2D C3D C4D 2.1(9) .
C1D C2D C3D C9D 179.9(6) .
C1D C2D C6D C7D 178.9(6) .
C2D C1D N1D C5D -8.8(8) .
C2D C1D N1D C13D 174.6(5) .
C2D C3D C4D C5D -2.6(9) .
C2D C3D C4D C12D 175.5(6) .
C2D C3D C9D C8D 2.0(10) .
C2D C3D C9D C10D -176.9(6) .
C2D C6D C7D C8D 0.5(11) .
C3D C2D C6D C7D -1.0(9) .
C3D C4D C5D N1D -2.5(8) .
C3D C4D C5D O2D 177.5(5) .
C3D C4D C12D C11D 1.5(10) .
C3D C9D C10D C11D 1.3(12) .
C4D C3D C9D C8D 179.8(6) .
C4D C3D C9D C10D 0.9(10) .
C4D C5D N1D C1D 8.5(8) .
C4D C5D N1D C13D -175.0(5) .
C4D C5D O2D Sm1 -135.6(6) .
C5D C4D C12D C11D 179.6(6) .
C6D C2D C3D C4D -178.1(6) .
C6D C2D C3D C9D -0.3(9) .
C6D C7D C8D C9D 1.3(12) .
C7D C8D C9D C3D -2.5(11) .
C7D C8D C9D C10D 176.3(7) .
C8D C9D C10D C11D -177.6(7) .
C9D C3D C4D C5D 179.6(6) .
C9D C3D C4D C12D -2.3(9) .
C9D C10D C11D C12D -2.0(12) .
C10D C11D C12D C4D 0.6(11) .
C12D C4D C5D N1D 179.4(6) .
C12D C4D C5D O2D -0.6(9) .
C13D C14D O3D Sm1 54.8(6) .
C13D C15D O4D Sm1 68.9(5) .
C13D C15D O4D Sm2 -141.7(4) .
C13D C15D O5D Sm1 172.1(4) 8_665
C14D C13D C15D O4D 3.7(7) .
C14D C13D C15D O5D -174.5(5) .
C14D C13D N1D C1D 87.6(6) .
C14D C13D N1D C5D -89.1(6) .
C15D C13D C14D O3D -70.3(6) .
C15D C13D N1D C1D -142.5(5) .
C15D C13D N1D C5D 40.7(7) .
N1D C1D C2D C3D 3.3(8) .
N1D C1D C2D C6D -176.6(5) .
N1D C5D O2D Sm1 44.4(10) .
N1D C13D C14D O3D 57.5(7) .
N1D C13D C15D O4D -125.5(5) .
N1D C13D C15D O5D 56.3(7) .
O1D C1D C2D C3D -176.5(6) .
O1D C1D C2D C6D 3.6(9) .
O1D C1D N1D C5D 171.0(5) .
O1D C1D N1D C13D -5.5(8) .
O2D C5D N1D C1D -171.5(5) .
O2D C5D N1D C13D 5.0(8) .
O4D C15D O5D Sm1 -5.9(8) 8_665
O5D C15D O4D Sm1 -113.0(5) .
O5D C15D O4D Sm2 36.4(8) .
