#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:20:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179964 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/58/7025869.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_7025869
loop_
_publ_author_name
'Deng, Zhao-Peng'
'Kang, Wei'
'Huo, Li-Hua'
'Zhao, Hui'
'Gao, Shan'
_publ_section_title
;
 Rare-earth organic frameworks involving three types of architecture tuned
 by the lanthanide contraction effect: hydrothermal syntheses, structures
 and luminescence.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6276
_journal_page_last               6284
_journal_paper_doi               10.1039/c0dt00031k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C20 H22 N12 O12 Sm2'
_chemical_formula_sum            'C20 H22 N12 O12 Sm2'
_chemical_formula_weight         923.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.863(2)
_cell_length_b                   11.461(2)
_cell_length_c                   24.783(5)
_cell_measurement_reflns_used    10121
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.05
_cell_volume                     2793.5(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26393
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.248
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.491
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6374
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1309P)²+15.6440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1908
_reflns_number_gt                5680
_reflns_number_total             6374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00031k.txt
_cod_data_source_block           complex4
_cod_original_cell_volume        2793.4(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7025869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.64210(3) 0.51591(3) 0.238995(12) 0.01380(15) Uani 1 1 d .
Sm2 Sm 0.35979(3) 0.73274(3) 0.254906(13) 0.01372(15) Uani 1 1 d .
O1 O 0.3904(6) 0.9209(4) 0.2131(2) 0.0223(10) Uani 1 1 d .
O1W O 0.8504(5) 0.6226(5) 0.2646(2) 0.0272(12) Uani 1 1 d D
H1W1 H 0.911(7) 0.606(7) 0.290(3) 0.041 Uiso 1 1 d D
H1W2 H 0.861(9) 0.692(3) 0.254(4) 0.041 Uiso 1 1 d D
O2 O 0.5005(6) 1.0120(5) 0.1504(2) 0.0274(12) Uani 1 1 d .
O2W O 0.1560(5) 0.6197(5) 0.2257(2) 0.0285(12) Uani 1 1 d D
H2W1 H 0.093(6) 0.652(8) 0.206(3) 0.043 Uiso 1 1 d D
H2W2 H 0.123(8) 0.572(8) 0.247(3) 0.043 Uiso 1 1 d D
O3 O 0.1792(6) 0.8584(5) 0.2810(2) 0.0274(12) Uani 1 1 d .
O4 O 0.0040(5) 0.9094(5) 0.3279(2) 0.0249(11) Uani 1 1 d .
O5 O 0.6135(6) 0.3308(4) 0.2850(2) 0.0228(10) Uani 1 1 d .
O6 O 0.5115(6) 0.2440(5) 0.3516(2) 0.0290(12) Uani 1 1 d .
O7 O 0.8185(6) 0.3834(5) 0.2149(2) 0.0267(11) Uani 1 1 d .
O8 O 1.0035(6) 0.3354(5) 0.1731(2) 0.0259(11) Uani 1 1 d .
O9 O 0.4319(5) 0.5488(4) 0.2739(2) 0.0189(9) Uani 1 1 d D
H9 H 0.377(8) 0.491(6) 0.271(4) 0.028 Uiso 1 1 d D
O10 O 0.5716(5) 0.7019(4) 0.2199(2) 0.0182(9) Uani 1 1 d D
H10 H 0.630(7) 0.755(6) 0.228(4) 0.027 Uiso 1 1 d D
N1 N 0.3229(7) 0.7438(6) 0.1477(3) 0.0218(13) Uani 1 1 d .
N2 N 0.3896(8) 0.7362(6) 0.0407(3) 0.0325(16) Uani 1 1 d .
N3 N 0.5112(9) 0.9070(7) 0.0525(3) 0.0379(18) Uani 1 1 d .
H3A H 0.5343 0.9004 0.0198 0.045 Uiso 1 1 calc R
H3B H 0.5394 0.9655 0.0720 0.045 Uiso 1 1 calc R
N4 N 0.2569(6) 0.6928(5) 0.3496(2) 0.0187(11) Uani 1 1 d .
N5 N 0.1498(7) 0.6686(6) 0.4494(2) 0.0270(14) Uani 1 1 d .
N6 N -0.0034(8) 0.8170(7) 0.4291(3) 0.0390(19) Uani 1 1 d .
H6A H -0.0341 0.8066 0.4604 0.047 Uiso 1 1 calc R
H6B H -0.0383 0.8698 0.4077 0.047 Uiso 1 1 calc R
N7 N 0.6800(6) 0.5153(5) 0.3453(2) 0.0191(12) Uani 1 1 d .
N8 N 0.6169(8) 0.5367(6) 0.4523(3) 0.0290(14) Uani 1 1 d .
N9 N 0.5109(9) 0.3574(6) 0.4483(3) 0.0370(17) Uani 1 1 d .
H9A H 0.4907 0.3674 0.4811 0.044 Uiso 1 1 calc R
H9B H 0.4863 0.2946 0.4312 0.044 Uiso 1 1 calc R
N10 N 0.7456(6) 0.5434(5) 0.1422(2) 0.0203(12) Uani 1 1 d .
N11 N 0.8593(8) 0.5573(7) 0.0430(3) 0.0322(15) Uani 1 1 d .
N12 N 1.0139(9) 0.4150(8) 0.0691(3) 0.047(2) Uani 1 1 d .
H12A H 1.0456 0.4212 0.0379 0.056 Uiso 1 1 calc R
H12B H 1.0493 0.3657 0.0923 0.056 Uiso 1 1 calc R
C1 C 0.2840(9) 0.6549(7) 0.1155(3) 0.0300(16) Uani 1 1 d .
H1 H 0.2342 0.5939 0.1289 0.036 Uiso 1 1 calc R
C2 C 0.3170(10) 0.6529(8) 0.0622(3) 0.0354(19) Uani 1 1 d .
H2 H 0.2872 0.5904 0.0405 0.042 Uiso 1 1 calc R
C3 C 0.4315(8) 0.8266(7) 0.0728(3) 0.0233(14) Uani 1 1 d .
C4 C 0.3930(7) 0.8314(6) 0.1274(3) 0.0187(13) Uani 1 1 d .
C5 C 0.4326(7) 0.9295(6) 0.1660(3) 0.0184(13) Uani 1 1 d .
C6 C 0.3032(8) 0.6126(7) 0.3844(3) 0.0257(15) Uani 1 1 d .
H6 H 0.3722 0.5627 0.3752 0.031 Uiso 1 1 calc R
C7 C 0.2504(9) 0.6019(7) 0.4344(3) 0.0295(17) Uani 1 1 d .
H7 H 0.2869 0.5457 0.4584 0.035 Uiso 1 1 calc R
C8 C 0.0988(8) 0.7508(7) 0.4139(3) 0.0226(15) Uani 1 1 d .
C9 C 0.1558(7) 0.7628(6) 0.3631(3) 0.0185(13) Uani 1 1 d .
C10 C 0.1089(7) 0.8511(6) 0.3210(3) 0.0199(13) Uani 1 1 d .
C11 C 0.7156(8) 0.6109(7) 0.3745(3) 0.0271(15) Uani 1 1 d .
H11 H 0.7617 0.6712 0.3587 0.032 Uiso 1 1 calc R
C12 C 0.6845(9) 0.6202(7) 0.4276(3) 0.0297(16) Uani 1 1 d .
H12 H 0.7113 0.6869 0.4469 0.036 Uiso 1 1 calc R
C13 C 0.5813(8) 0.4404(7) 0.4235(3) 0.0240(14) Uani 1 1 d .
C14 C 0.6160(7) 0.4289(6) 0.3688(3) 0.0188(13) Uani 1 1 d .
C15 C 0.5763(7) 0.3256(6) 0.3328(3) 0.0189(13) Uani 1 1 d .
C16 C 0.7002(8) 0.6201(7) 0.1048(3) 0.0274(16) Uani 1 1 d .
H16 H 0.6300 0.6706 0.1119 0.033 Uiso 1 1 calc R
C17 C 0.7565(9) 0.6254(8) 0.0553(3) 0.0333(18) Uani 1 1 d .
H17 H 0.7211 0.6786 0.0297 0.040 Uiso 1 1 calc R
C18 C 0.9094(8) 0.4820(7) 0.0818(3) 0.0261(16) Uani 1 1 d .
C19 C 0.8492(7) 0.4746(6) 0.1316(3) 0.0201(14) Uani 1 1 d .
C20 C 0.8939(7) 0.3921(6) 0.1763(3) 0.0183(13) Uani 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
O10 Sm1 O9 70.16(17) . .
O10 Sm1 O7 138.56(17) . .
O9 Sm1 O7 150.22(18) . .
O10 Sm1 O1W 79.80(18) . .
O9 Sm1 O1W 125.29(19) . .
O7 Sm1 O1W 76.7(2) . .
O10 Sm1 O5 150.13(17) . .
O9 Sm1 O5 80.22(17) . .
O7 Sm1 O5 71.29(17) . .
O1W Sm1 O5 116.14(19) . .
O10 Sm1 O4 99.85(19) . 2_545
O9 Sm1 O4 80.62(18) . 2_545
O7 Sm1 O4 85.3(2) . 2_545
O1W Sm1 O4 150.72(18) . 2_545
O5 Sm1 O4 78.43(18) . 2_545
O10 Sm1 N7 103.18(18) . .
O9 Sm1 N7 72.15(18) . .
O7 Sm1 N7 101.23(19) . .
O1W Sm1 N7 71.73(19) . .
O5 Sm1 N7 62.73(18) . .
O4 Sm1 N7 135.30(18) 2_545 .
O10 Sm1 N10 80.57(18) . .
O9 Sm1 N10 135.78(18) . .
O7 Sm1 N10 61.69(17) . .
O1W Sm1 N10 78.73(19) . .
O5 Sm1 N10 125.71(17) . .
O4 Sm1 N10 72.40(18) 2_545 .
N7 Sm1 N10 148.87(19) . .
O10 Sm1 Sm2 35.97(12) . .
O9 Sm1 Sm2 34.19(12) . .
O7 Sm1 Sm2 171.67(13) . .
O1W Sm1 Sm2 104.89(15) . .
O5 Sm1 Sm2 114.34(12) . .
O4 Sm1 Sm2 89.87(14) 2_545 .
N7 Sm1 Sm2 86.98(14) . .
N10 Sm1 Sm2 110.37(13) . .
O9 Sm2 O10 70.22(18) . .
O9 Sm2 O3 136.58(18) . .
O10 Sm2 O3 151.99(18) . .
O9 Sm2 O1 150.57(17) . .
O10 Sm2 O1 80.38(17) . .
O3 Sm2 O1 72.67(18) . .
O9 Sm2 O2W 78.88(18) . .
O10 Sm2 O2W 122.92(19) . .
O3 Sm2 O2W 77.8(2) . .
O1 Sm2 O2W 118.03(19) . .
O9 Sm2 O8 98.56(19) . 2_655
O10 Sm2 O8 83.44(18) . 2_655
O3 Sm2 O8 84.0(2) . 2_655
O1 Sm2 O8 78.75(18) . 2_655
O2W Sm2 O8 149.32(19) . 2_655
O9 Sm2 N1 105.61(18) . .
O10 Sm2 N1 72.32(19) . .
O3 Sm2 N1 101.02(19) . .
O1 Sm2 N1 62.71(18) . .
O2W Sm2 N1 71.55(19) . .
O8 Sm2 N1 136.92(18) 2_655 .
O9 Sm2 N4 77.99(18) . .
O10 Sm2 N4 135.04(18) . .
O3 Sm2 N4 61.93(17) . .
O1 Sm2 N4 126.73(17) . .
O2W Sm2 N4 79.09(19) . .
O8 Sm2 N4 70.55(17) 2_655 .
N1 Sm2 N4 148.86(19) . .
O9 Sm2 Sm1 35.46(12) . .
O10 Sm2 Sm1 34.76(12) . .
O3 Sm2 Sm1 169.98(12) . .
O1 Sm2 Sm1 115.13(12) . .
O2W Sm2 Sm1 102.48(15) . .
O8 Sm2 Sm1 91.29(14) 2_655 .
N1 Sm2 Sm1 88.47(14) . .
N4 Sm2 Sm1 108.16(13) . .
C5 O1 Sm2 121.5(4) . .
Sm1 O1W H1W1 128(5) . .
Sm1 O1W H1W2 121(5) . .
H1W1 O1W H1W2 110(8) . .
Sm2 O2W H2W1 119(6) . .
Sm2 O2W H2W2 120(6) . .
H2W1 O2W H2W2 110(7) . .
C10 O3 Sm2 129.4(5) . .
C10 O4 Sm1 128.7(4) . 2
C15 O5 Sm1 122.0(4) . .
C20 O7 Sm1 128.0(4) . .
C20 O8 Sm2 128.5(4) . 2_645
Sm2 O9 Sm1 110.3(2) . .
Sm2 O9 H9 121(7) . .
Sm1 O9 H9 115(7) . .
Sm1 O10 Sm2 109.27(19) . .
Sm1 O10 H10 115(7) . .
Sm2 O10 H10 115(7) . .
C1 N1 C4 118.9(7) . .
C1 N1 Sm2 125.0(5) . .
C4 N1 Sm2 112.0(5) . .
C2 N2 C3 117.6(7) . .
C3 N3 H3A 120.0 . .
C3 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C6 N4 C9 118.8(6) . .
C6 N4 Sm2 124.0(5) . .
C9 N4 Sm2 117.2(4) . .
C7 N5 C8 117.7(6) . .
C8 N6 H6A 120.0 . .
C8 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C14 N7 C11 118.9(6) . .
C14 N7 Sm1 113.8(4) . .
C11 N7 Sm1 123.3(5) . .
C12 N8 C13 117.5(7) . .
C13 N9 H9A 120.0 . .
C13 N9 H9B 120.0 . .
H9A N9 H9B 120.0 . .
C16 N10 C19 118.4(6) . .
C16 N10 Sm1 124.6(5) . .
C19 N10 Sm1 117.0(5) . .
C17 N11 C18 117.0(7) . .
C18 N12 H12A 120.0 . .
C18 N12 H12B 120.0 . .
H12A N12 H12B 120.0 . .
N1 C1 C2 120.4(7) . .
N1 C1 H1 119.8 . .
C2 C1 H1 119.8 . .
N2 C2 C1 123.0(8) . .
N2 C2 H2 118.5 . .
C1 C2 H2 118.5 . .
N3 C3 N2 117.9(7) . .
N3 C3 C4 122.4(7) . .
N2 C3 C4 119.6(7) . .
N1 C4 C3 120.4(7) . .
N1 C4 C5 116.0(6) . .
C3 C4 C5 123.5(6) . .
O2 C5 O1 124.7(7) . .
O2 C5 C4 119.5(6) . .
O1 C5 C4 115.9(6) . .
N4 C6 C7 120.8(7) . .
N4 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
N5 C7 C6 122.6(7) . .
N5 C7 H7 118.7 . .
C6 C7 H7 118.7 . .
N6 C8 N5 117.3(7) . .
N6 C8 C9 123.4(7) . .
N5 C8 C9 119.2(7) . .
N4 C9 C8 120.9(7) . .
N4 C9 C10 115.2(6) . .
C8 C9 C10 123.9(6) . .
O4 C10 O3 125.7(7) . .
O4 C10 C9 118.6(6) . .
O3 C10 C9 115.7(6) . .
N7 C11 C12 120.6(7) . .
N7 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
N8 C12 C11 122.4(7) . .
N8 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
N8 C13 N9 117.3(7) . .
N8 C13 C14 120.4(7) . .
N9 C13 C14 122.3(7) . .
N7 C14 C13 120.1(6) . .
N7 C14 C15 115.7(6) . .
C13 C14 C15 124.1(6) . .
O6 C15 O5 125.4(7) . .
O6 C15 C14 118.9(6) . .
O5 C15 C14 115.7(6) . .
N10 C16 C17 120.7(7) . .
N10 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
N11 C17 C16 122.6(7) . .
N11 C17 H17 118.7 . .
C16 C17 H17 118.7 . .
N12 C18 N11 116.4(7) . .
N12 C18 C19 123.4(7) . .
N11 C18 C19 120.1(7) . .
N10 C19 C18 121.1(7) . .
N10 C19 C20 114.5(6) . .
C18 C19 C20 124.4(6) . .
O7 C20 O8 124.3(6) . .
O7 C20 C19 117.0(6) . .
O8 C20 C19 118.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O10 2.280(5) .
Sm1 O9 2.336(5) .
Sm1 O7 2.417(5) .
Sm1 O1W 2.433(5) .
Sm1 O5 2.435(5) .
Sm1 O4 2.441(5) 2_545
Sm1 N7 2.632(6) .
Sm1 N10 2.695(6) .
Sm2 O9 2.263(5) .
Sm2 O10 2.349(5) .
Sm2 O3 2.416(5) .
Sm2 O1 2.421(5) .
Sm2 O2W 2.454(5) .
Sm2 O8 2.455(5) 2_655
Sm2 N1 2.658(7) .
Sm2 N4 2.666(6) .
O1 C5 1.271(8) .
O1W H1W1 0.86(7) .
O1W H1W2 0.85(4) .
O2 C5 1.237(9) .
O2W H2W1 0.85(7) .
O2W H2W2 0.84(8) .
O3 C10 1.255(8) .
O4 C10 1.254(9) .
O4 Sm1 2.441(5) 2
O5 C15 1.267(8) .
O6 C15 1.243(9) .
O7 C20 1.259(8) .
O8 C20 1.269(8) .
O8 Sm2 2.455(5) 2_645
O9 H9 0.86(7) .
O10 H10 0.85(7) .
N1 C1 1.333(10) .
N1 C4 1.337(9) .
N2 C2 1.330(11) .
N2 C3 1.353(10) .
N3 C3 1.335(10) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
N4 C6 1.318(9) .
N4 C9 1.342(9) .
N5 C7 1.329(10) .
N5 C8 1.359(10) .
N6 C8 1.338(10) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N7 C14 1.332(9) .
N7 C11 1.345(10) .
N8 C12 1.340(11) .
N8 C13 1.347(11) .
N9 C13 1.352(10) .
N9 H9A 0.8600 .
N9 H9B 0.8600 .
N10 C16 1.332(9) .
N10 C19 1.332(9) .
N11 C17 1.333(11) .
N11 C18 1.356(10) .
N12 C18 1.341(11) .
N12 H12A 0.8600 .
N12 H12B 0.8600 .
C1 C2 1.383(11) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.434(9) .
C4 C5 1.509(10) .
C6 C7 1.386(11) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.423(10) .
C9 C10 1.501(10) .
C11 C12 1.378(11) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.429(9) .
C14 C15 1.516(9) .
C16 C17 1.383(11) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.413(10) .
C19 C20 1.498(9) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O2 0.86(7) 1.98(8) 2.781(8) 156(7) 2_645
O1W H1W2 O5 0.85(4) 1.89(3) 2.721(7) 167(9) 2_655
O2W H2W1 O6 0.85(7) 2.00(8) 2.821(8) 164(8) 2
O2W H2W2 O1 0.84(8) 2.00(9) 2.794(7) 156(10) 2_545
O9 H9 O3 0.86(7) 2.05(6) 2.755(7) 139(9) 2_545
O10 H10 O7 0.85(7) 2.08(6) 2.802(7) 142(9) 2_655
N3 H3A N5 0.86 2.30 3.109(9) 158.0 4_675
N3 H3B O2 0.86 2.08 2.719(9) 130.6 .
N6 H6A N2 0.86 2.23 3.092(10) 175.2 4_576
N6 H6B O4 0.86 2.10 2.729(9) 129.4 .
N9 H9A N8 0.86 2.31 3.098(9) 153.2 3_666
N9 H9B O6 0.86 2.09 2.725(9) 130.4 .
N12 H12A N11 0.86 2.29 3.149(9) 176.7 3_765
N12 H12B O8 0.86 2.11 2.741(9) 129.4 .
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 Sm2 O9 -179.5(3) . .
O1W Sm1 Sm2 O9 -132.2(3) . .
O5 Sm1 Sm2 O9 -3.9(3) . .
O4 Sm1 Sm2 O9 73.3(2) 2_545 .
N7 Sm1 Sm2 O9 -62.0(3) . .
N10 Sm1 Sm2 O9 144.5(3) . .
O9 Sm1 Sm2 O10 179.5(3) . .
O1W Sm1 Sm2 O10 47.3(3) . .
O5 Sm1 Sm2 O10 175.7(3) . .
O4 Sm1 Sm2 O10 -107.1(2) 2_545 .
N7 Sm1 Sm2 O10 117.5(3) . .
N10 Sm1 Sm2 O10 -36.0(3) . .
O10 Sm1 Sm2 O3 -138.1(9) . .
O9 Sm1 Sm2 O3 41.4(9) . .
O1W Sm1 Sm2 O3 -90.9(9) . .
O5 Sm1 Sm2 O3 37.5(9) . .
O4 Sm1 Sm2 O3 114.7(9) 2_545 .
N7 Sm1 Sm2 O3 -20.7(9) . .
N10 Sm1 Sm2 O3 -174.1(9) . .
O10 Sm1 Sm2 O1 1.6(3) . .
O9 Sm1 Sm2 O1 -178.8(3) . .
O1W Sm1 Sm2 O1 48.93(19) . .
O5 Sm1 Sm2 O1 177.30(17) . .
O4 Sm1 Sm2 O1 -105.49(18) 2_545 .
N7 Sm1 Sm2 O1 119.13(19) . .
N10 Sm1 Sm2 O1 -34.4(2) . .
O10 Sm1 Sm2 O2W 131.1(3) . .
O9 Sm1 Sm2 O2W -49.4(3) . .
O1W Sm1 Sm2 O2W 178.38(17) . .
O5 Sm1 Sm2 O2W -53.25(19) . .
O4 Sm1 Sm2 O2W 23.97(18) 2_545 .
N7 Sm1 Sm2 O2W -111.42(19) . .
N10 Sm1 Sm2 O2W 95.1(2) . .
O10 Sm1 Sm2 O8 -76.5(2) . 2_655
O9 Sm1 Sm2 O8 103.0(2) . 2_655
O1W Sm1 Sm2 O8 -29.24(18) . 2_655
O5 Sm1 Sm2 O8 99.13(18) . 2_655
O4 Sm1 Sm2 O8 176.34(15) 2_545 2_655
N7 Sm1 Sm2 O8 40.95(18) . 2_655
N10 Sm1 Sm2 O8 -112.52(19) . 2_655
O10 Sm1 Sm2 N1 60.4(3) . .
O9 Sm1 Sm2 N1 -120.1(3) . .
O1W Sm1 Sm2 N1 107.66(19) . .
O5 Sm1 Sm2 N1 -124.0(2) . .
O4 Sm1 Sm2 N1 -46.76(18) 2_545 .
N7 Sm1 Sm2 N1 177.86(18) . .
N10 Sm1 Sm2 N1 24.4(2) . .
O10 Sm1 Sm2 N4 -146.5(3) . .
O9 Sm1 Sm2 N4 33.1(3) . .
O1W Sm1 Sm2 N4 -99.17(19) . .
O5 Sm1 Sm2 N4 29.19(19) . .
O4 Sm1 Sm2 N4 106.41(18) 2_545 .
N7 Sm1 Sm2 N4 -28.98(19) . .
N10 Sm1 Sm2 N4 177.54(18) . .
O9 Sm2 O1 C5 42.0(7) . .
O10 Sm2 O1 C5 44.3(5) . .
O3 Sm2 O1 C5 -143.4(6) . .
O2W Sm2 O1 C5 -77.9(6) . .
O8 Sm2 O1 C5 129.5(6) 2_655 .
N1 Sm2 O1 C5 -30.6(5) . .
N4 Sm2 O1 C5 -175.4(5) . .
Sm1 Sm2 O1 C5 43.4(6) . .
O9 Sm2 O3 C10 18.9(8) . .
O10 Sm2 O3 C10 -140.9(6) . .
O1 Sm2 O3 C10 -157.3(7) . .
O2W Sm2 O3 C10 77.9(7) . .
O8 Sm2 O3 C10 -77.2(7) 2_655 .
N1 Sm2 O3 C10 146.1(7) . .
N4 Sm2 O3 C10 -6.1(6) . .
Sm1 Sm2 O3 C10 -15.0(14) . .
O10 Sm1 O5 C15 -39.1(7) . .
O9 Sm1 O5 C15 -46.4(5) . .
O7 Sm1 O5 C15 142.4(6) . .
O1W Sm1 O5 C15 78.2(6) . .
O4 Sm1 O5 C15 -128.8(6) 2_545 .
N7 Sm1 O5 C15 28.4(5) . .
N10 Sm1 O5 C15 173.1(5) . .
Sm2 Sm1 O5 C15 -44.2(6) . .
O10 Sm1 O7 C20 -14.9(8) . .
O9 Sm1 O7 C20 146.3(6) . .
O1W Sm1 O7 C20 -72.1(6) . .
O5 Sm1 O7 C20 164.0(7) . .
O4 Sm1 O7 C20 84.6(6) 2_545 .
N7 Sm1 O7 C20 -140.1(6) . .
N10 Sm1 O7 C20 12.1(6) . .
O10 Sm2 O9 Sm1 -0.29(17) . .
O3 Sm2 O9 Sm1 -170.4(2) . .
O1 Sm2 O9 Sm1 2.2(5) . .
O2W Sm2 O9 Sm1 131.0(2) . .
O8 Sm2 O9 Sm1 -80.1(2) 2_655 .
N1 Sm2 O9 Sm1 63.9(2) . .
N4 Sm2 O9 Sm1 -148.0(2) . .
O10 Sm1 O9 Sm2 0.29(17) . .
O7 Sm1 O9 Sm2 -166.6(3) . .
O1W Sm1 O9 Sm2 61.2(3) . .
O5 Sm1 O9 Sm2 176.4(2) . .
O4 Sm1 O9 Sm2 -103.8(2) 2_545 .
N7 Sm1 O9 Sm2 112.1(2) . .
N10 Sm1 O9 Sm2 -51.4(3) . .
O9 Sm1 O10 Sm2 -0.28(16) . .
O7 Sm1 O10 Sm2 169.9(2) . .
O1W Sm1 O10 Sm2 -133.8(2) . .
O5 Sm1 O10 Sm2 -8.0(5) . .
O4 Sm1 O10 Sm2 75.9(2) 2_545 .
N7 Sm1 O10 Sm2 -65.5(2) . .
N10 Sm1 O10 Sm2 146.0(2) . .
O9 Sm2 O10 Sm1 0.29(17) . .
O3 Sm2 O10 Sm1 165.7(3) . .
O1 Sm2 O10 Sm1 -178.5(2) . .
O2W Sm2 O10 Sm1 -61.2(3) . .
O8 Sm2 O10 Sm1 101.9(2) 2_655 .
N1 Sm2 O10 Sm1 -114.2(2) . .
N4 Sm2 O10 Sm1 48.0(3) . .
O9 Sm2 N1 C1 31.8(7) . .
O10 Sm2 N1 C1 94.6(7) . .
O3 Sm2 N1 C1 -113.5(7) . .
O1 Sm2 N1 C1 -177.3(7) . .
O2W Sm2 N1 C1 -40.5(6) . .
O8 Sm2 N1 C1 153.5(6) 2_655 .
N4 Sm2 N1 C1 -60.7(8) . .
Sm1 Sm2 N1 C1 63.2(6) . .
O9 Sm2 N1 C4 -125.0(5) . .
O10 Sm2 N1 C4 -62.3(5) . .
O3 Sm2 N1 C4 89.6(5) . .
O1 Sm2 N1 C4 25.8(5) . .
O2W Sm2 N1 C4 162.7(5) . .
O8 Sm2 N1 C4 -3.4(6) 2_655 .
N4 Sm2 N1 C4 142.4(5) . .
Sm1 Sm2 N1 C4 -93.6(5) . .
O9 Sm2 N4 C6 21.0(6) . .
O10 Sm2 N4 C6 -24.4(7) . .
O3 Sm2 N4 C6 -176.2(7) . .
O1 Sm2 N4 C6 -141.2(6) . .
O2W Sm2 N4 C6 101.8(6) . .
O8 Sm2 N4 C6 -82.7(6) 2_655 .
N1 Sm2 N4 C6 121.4(6) . .
Sm1 Sm2 N4 C6 2.1(6) . .
O9 Sm2 N4 C9 -162.2(5) . .
O10 Sm2 N4 C9 152.5(5) . .
O3 Sm2 N4 C9 0.6(5) . .
O1 Sm2 N4 C9 35.6(6) . .
O2W Sm2 N4 C9 -81.3(5) . .
O8 Sm2 N4 C9 94.2(5) 2_655 .
N1 Sm2 N4 C9 -61.8(7) . .
Sm1 Sm2 N4 C9 179.0(5) . .
O10 Sm1 N7 C14 127.9(5) . .
O9 Sm1 N7 C14 64.1(5) . .
O7 Sm1 N7 C14 -85.9(5) . .
O1W Sm1 N7 C14 -157.7(5) . .
O5 Sm1 N7 C14 -23.9(5) . .
O4 Sm1 N7 C14 8.8(6) 2_545 .
N10 Sm1 N7 C14 -138.6(5) . .
Sm2 Sm1 N7 C14 95.5(5) . .
O10 Sm1 N7 C11 -29.1(6) . .
O9 Sm1 N7 C11 -92.9(6) . .
O7 Sm1 N7 C11 117.1(6) . .
O1W Sm1 N7 C11 45.3(6) . .
O5 Sm1 N7 C11 179.1(7) . .
O4 Sm1 N7 C11 -148.2(6) 2_545 .
N10 Sm1 N7 C11 64.4(7) . .
Sm2 Sm1 N7 C11 -61.5(6) . .
O10 Sm1 N10 C16 -22.5(6) . .
O9 Sm1 N10 C16 25.9(7) . .
O7 Sm1 N10 C16 175.2(7) . .
O1W Sm1 N10 C16 -103.9(6) . .
O5 Sm1 N10 C16 141.9(6) . .
O4 Sm1 N10 C16 81.0(6) 2_545 .
N7 Sm1 N10 C16 -122.5(6) . .
Sm2 Sm1 N10 C16 -2.1(7) . .
O10 Sm1 N10 C19 157.7(6) . .
O9 Sm1 N10 C19 -153.9(5) . .
O7 Sm1 N10 C19 -4.6(5) . .
O1W Sm1 N10 C19 76.3(5) . .
O5 Sm1 N10 C19 -37.9(6) . .
O4 Sm1 N10 C19 -98.8(6) 2_545 .
N7 Sm1 N10 C19 57.7(7) . .
Sm2 Sm1 N10 C19 178.1(5) . .
C4 N1 C1 C2 0.8(12) . .
Sm2 N1 C1 C2 -154.6(7) . .
C3 N2 C2 C1 -0.3(14) . .
N1 C1 C2 N2 1.1(15) . .
C2 N2 C3 N3 176.1(9) . .
C2 N2 C3 C4 -2.1(12) . .
C1 N1 C4 C3 -3.2(11) . .
Sm2 N1 C4 C3 155.2(5) . .
C1 N1 C4 C5 179.4(7) . .
Sm2 N1 C4 C5 -22.1(7) . .
N3 C3 C4 N1 -174.2(8) . .
N2 C3 C4 N1 4.0(11) . .
N3 C3 C4 C5 3.0(12) . .
N2 C3 C4 C5 -178.9(7) . .
Sm2 O1 C5 O2 -149.6(6) . .
Sm2 O1 C5 C4 31.3(8) . .
N1 C4 C5 O2 178.2(7) . .
C3 C4 C5 O2 0.9(11) . .
N1 C4 C5 O1 -2.7(9) . .
C3 C4 C5 O1 -180.0(7) . .
C9 N4 C6 C7 -1.1(11) . .
Sm2 N4 C6 C7 175.7(6) . .
C8 N5 C7 C6 -0.5(13) . .
N4 C6 C7 N5 1.6(13) . .
C7 N5 C8 N6 179.4(8) . .
C7 N5 C8 C9 -0.9(11) . .
C6 N4 C9 C8 -0.4(11) . .
Sm2 N4 C9 C8 -177.4(5) . .
C6 N4 C9 C10 -179.7(7) . .
Sm2 N4 C9 C10 3.3(8) . .
N6 C8 C9 N4 -179.0(8) . .
N5 C8 C9 N4 1.4(11) . .
N6 C8 C9 C10 0.3(12) . .
N5 C8 C9 C10 -179.3(7) . .
Sm1 O4 C10 O3 18.6(12) 2 .
Sm1 O4 C10 C9 -160.3(5) 2 .
Sm2 O3 C10 O4 -169.0(6) . .
Sm2 O3 C10 C9 9.9(10) . .
N4 C9 C10 O4 171.1(7) . .
C8 C9 C10 O4 -8.2(11) . .
N4 C9 C10 O3 -7.9(10) . .
C8 C9 C10 O3 172.8(7) . .
C14 N7 C11 C12 -1.1(12) . .
Sm1 N7 C11 C12 154.8(6) . .
C13 N8 C12 C11 1.0(13) . .
N7 C11 C12 N8 -0.8(13) . .
C12 N8 C13 N9 -178.8(8) . .
C12 N8 C13 C14 0.4(12) . .
C11 N7 C14 C13 2.6(11) . .
Sm1 N7 C14 C13 -155.5(5) . .
C11 N7 C14 C15 178.6(7) . .
Sm1 N7 C14 C15 20.5(7) . .
N8 C13 C14 N7 -2.3(11) . .
N9 C13 C14 N7 176.9(7) . .
N8 C13 C14 C15 -177.9(7) . .
N9 C13 C14 C15 1.3(12) . .
Sm1 O5 C15 O6 151.1(6) . .
Sm1 O5 C15 C14 -29.0(8) . .
N7 C14 C15 O6 -177.2(7) . .
C13 C14 C15 O6 -1.4(11) . .
N7 C14 C15 O5 2.9(9) . .
C13 C14 C15 O5 178.7(7) . .
C19 N10 C16 C17 2.1(12) . .
Sm1 N10 C16 C17 -177.7(6) . .
C18 N11 C17 C16 -0.9(14) . .
N10 C16 C17 N11 -1.6(14) . .
C17 N11 C18 N12 -179.2(9) . .
C17 N11 C18 C19 2.6(13) . .
C16 N10 C19 C18 -0.3(11) . .
Sm1 N10 C19 C18 179.5(6) . .
C16 N10 C19 C20 179.4(7) . .
Sm1 N10 C19 C20 -0.7(8) . .
N12 C18 C19 N10 179.9(9) . .
N11 C18 C19 N10 -2.1(12) . .
N12 C18 C19 C20 0.1(14) . .
N11 C18 C19 C20 178.1(7) . .
Sm1 O7 C20 O8 163.0(5) . .
Sm1 O7 C20 C19 -17.3(9) . .
Sm2 O8 C20 O7 -17.2(11) 2_645 .
Sm2 O8 C20 C19 163.1(5) 2_645 .
N10 C19 C20 O7 10.3(10) . .
C18 C19 C20 O7 -169.9(7) . .
N10 C19 C20 O8 -169.9(7) . .
C18 C19 C20 O8 9.8(11) . .
