#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:44:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180446 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/15/7211555.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_7211555
loop_
_publ_author_name
'Fan, Jun'
'Wang, Zhi-Hong'
'Yang, Ming'
'Yin, Xia'
'Zhang, Wei-Guang'
'Huang, Zhuo-Fen'
'Zeng, Rong-Hua'
_publ_section_title
;
 Controlled synthesis, structures and properties of one-, two-, and
 three-dimensional lanthanide coordination polymers based on
 (8-quinolyloxy)acetate
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              216
_journal_paper_doi               10.1039/b910219a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C52 H38 N4 O17 Sm2, 4(H2 O)'
_chemical_formula_sum            'C52 H46 N4 O21 Sm2'
_chemical_formula_weight         1363.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 103.810(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3342(3)
_cell_length_b                   11.3752(3)
_cell_length_c                   19.0229(6)
_cell_measurement_reflns_used    6111
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      1.70
_cell_volume                     2591.84(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-XP (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD area detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19266
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.329
_exptl_absorpt_correction_T_max  0.6330
_exptl_absorpt_correction_T_min  0.5216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0332
_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)+(0.0383P)²+0.6004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                3790
_reflns_number_total             5081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910219a.txt
_cod_data_source_block           2dsm
_cod_original_cell_volume        2591.83(12)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7211555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C -0.0206(5) 0.8051(5) 0.4057(4) 0.0570(17) Uani 1 1 d .
H1 H -0.0750 0.7673 0.3707 0.068 Uiso 1 1 calc R
C2 C -0.0010(5) 0.7647(6) 0.4773(4) 0.0625(18) Uani 1 1 d .
H2 H -0.0406 0.7007 0.4888 0.075 Uiso 1 1 calc R
C3 C 0.0751(5) 0.8192(5) 0.5290(4) 0.0580(17) Uani 1 1 d .
H3 H 0.0883 0.7933 0.5767 0.070 Uiso 1 1 calc R
C4 C 0.1348(4) 0.9149(4) 0.5115(3) 0.0411(13) Uani 1 1 d .
C5 C 0.2148(6) 0.9762(5) 0.5638(4) 0.0658(18) Uani 1 1 d .
H5 H 0.2289 0.9539 0.6122 0.079 Uiso 1 1 calc R
C6 C 0.2708(7) 1.0667(6) 0.5440(4) 0.082(2) Uani 1 1 d .
H6 H 0.3242 1.1061 0.5788 0.099 Uiso 1 1 calc R
C7 C 0.2497(5) 1.1026(5) 0.4709(4) 0.0595(17) Uani 1 1 d .
H7 H 0.2894 1.1652 0.4580 0.071 Uiso 1 1 calc R
C8 C 0.1717(4) 1.0465(4) 0.4192(3) 0.0349(12) Uani 1 1 d .
C9 C 0.1124(4) 0.9496(4) 0.4385(3) 0.0311(11) Uani 1 1 d .
C10 C 0.1680(4) 1.1932(4) 0.3285(3) 0.0374(13) Uani 1 1 d .
H10A H 0.2480 1.2068 0.3414 0.045 Uiso 1 1 calc R
H10B H 0.1332 1.2486 0.3550 0.045 Uiso 1 1 calc R
C11 C 0.1233(4) 1.2111(4) 0.2482(3) 0.0327(12) Uani 1 1 d .
C12 C 0.7020(4) 0.5818(4) 0.3927(3) 0.0367(12) Uani 1 1 d .
H12 H 0.7341 0.5736 0.3534 0.044 Uiso 1 1 calc R
C13 C 0.7606(4) 0.5392(4) 0.4597(3) 0.0434(14) Uani 1 1 d .
H13 H 0.8292 0.5022 0.4643 0.052 Uiso 1 1 calc R
C14 C 0.7169(5) 0.5523(4) 0.5180(3) 0.0456(14) Uani 1 1 d .
H14 H 0.7553 0.5239 0.5630 0.055 Uiso 1 1 calc R
C15 C 0.6130(4) 0.6088(4) 0.5107(3) 0.0349(12) Uani 1 1 d .
C16 C 0.5656(5) 0.6303(5) 0.5696(3) 0.0497(14) Uani 1 1 d .
H16 H 0.6016 0.6045 0.6156 0.060 Uiso 1 1 calc R
C17 C 0.4671(5) 0.6887(5) 0.5594(3) 0.0527(15) Uani 1 1 d .
H17 H 0.4378 0.7063 0.5989 0.063 Uiso 1 1 calc R
C18 C 0.4088(5) 0.7229(4) 0.4891(3) 0.0440(14) Uani 1 1 d .
H18 H 0.3405 0.7612 0.4826 0.053 Uiso 1 1 calc R
C19 C 0.4518(4) 0.7002(3) 0.4308(3) 0.0303(11) Uani 1 1 d .
C20 C 0.5578(4) 0.6457(3) 0.4403(3) 0.0270(10) Uani 1 1 d .
C21 C 0.3017(4) 0.7963(4) 0.3480(3) 0.0345(12) Uani 1 1 d .
H21A H 0.3196 0.8715 0.3720 0.041 Uiso 1 1 calc R
H21B H 0.2451 0.7584 0.3678 0.041 Uiso 1 1 calc R
C22 C 0.2586(4) 0.8146(3) 0.2683(3) 0.0297(11) Uani 1 1 d .
C23 C 0.5000 0.4637(5) 0.2500 0.0243(14) Uani 1 2 d S
C24 C 0.5000 0.3348(4) 0.2500 0.0192(13) Uani 1 2 d S
C25 C 0.4001(4) 0.2726(3) 0.2428(3) 0.0303(11) Uani 1 1 d .
H25 H 0.3333 0.3130 0.2381 0.036 Uiso 1 1 calc R
C26 C 0.4007(4) 0.1511(3) 0.2425(3) 0.0326(12) Uani 1 1 d .
H26 H 0.3342 0.1098 0.2372 0.039 Uiso 1 1 calc R
C27 C 0.5000 0.0910(5) 0.2500 0.0321(17) Uani 1 2 d S
C28 C 0.5000 -0.0419(5) 0.2500 0.0295(16) Uani 1 2 d S
N1 N 0.0346(3) 0.8948(3) 0.3848(2) 0.0344(10) Uani 1 1 d .
N2 N 0.6027(3) 0.6334(3) 0.3820(2) 0.0301(9) Uani 1 1 d .
O1 O 0.1444(3) 1.0743(3) 0.34710(19) 0.0324(8) Uani 1 1 d .
O2 O 0.0863(3) 1.1231(3) 0.2099(2) 0.0371(8) Uani 1 1 d .
O3 O 0.1294(3) 1.3129(3) 0.2256(2) 0.0484(10) Uani 1 1 d .
O4 O 0.3997(3) 0.7243(2) 0.36038(19) 0.0305(8) Uani 1 1 d .
O5 O 0.3072(2) 0.7678(3) 0.2253(2) 0.0336(8) Uani 1 1 d .
O6 O 0.1734(3) 0.8778(3) 0.2506(2) 0.0436(9) Uani 1 1 d .
O7 O 0.4174(2) 0.5188(2) 0.26370(19) 0.0279(8) Uani 1 1 d .
O8 O 0.5066(3) -0.0940(2) 0.3090(2) 0.0372(8) Uani 1 1 d .
O1W O 0.0000 0.7156(4) 0.2500 0.0612(17) Uani 1 2 d S
H1W H 0.0606 0.6799 0.2504 0.092 Uiso 1 1 d R
O2W O 0.1825(3) 0.5373(3) 0.2877(3) 0.0673(13) Uani 1 1 d .
H4W H 0.1723 0.4674 0.2724 0.101 Uiso 1 1 d R
H3W H 0.2482 0.5570 0.2857 0.101 Uiso 1 1 d R
O3W O -0.0022(5) 0.4539(6) 0.1148(4) 0.125(2) Uani 1 1 d .
H5W H 0.0403 0.4138 0.1476 0.187 Uiso 1 1 d R
H6W H 0.0279 0.4642 0.0796 0.187 Uiso 1 1 d R
Sm1 Sm 0.0000 0.95671(3) 0.2500 0.02453(10) Uani 1 2 d S
Sm2 Sm 0.5000 0.71084(2) 0.2500 0.02065(10) Uani 1 2 d S
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
N1 C1 C2 123.8(6) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C3 C2 C1 119.3(5) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 120.1(6) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C9 117.6(5) . .
C3 C4 C5 122.4(6) . .
C9 C4 C5 119.9(5) . .
C6 C5 C4 120.1(6) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 120.8(6) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C8 C7 C6 120.6(6) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 O1 125.3(5) . .
C7 C8 C9 119.8(5) . .
O1 C8 C9 114.8(4) . .
N1 C9 C4 123.0(4) . .
N1 C9 C8 118.2(5) . .
C4 C9 C8 118.8(5) . .
O1 C10 C11 109.2(4) . .
O1 C10 H10A 109.8 . .
C11 C10 H10A 109.8 . .
O1 C10 H10B 109.8 . .
C11 C10 H10B 109.8 . .
H10A C10 H10B 108.3 . .
O3 C11 O2 125.8(5) . .
O3 C11 C10 116.0(4) . .
O2 C11 C10 118.2(4) . .
N2 C12 C13 123.5(5) . .
N2 C12 H12 118.3 . .
C13 C12 H12 118.3 . .
C14 C13 C12 119.4(5) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C15 120.0(5) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 122.9(5) . .
C16 C15 C20 120.4(5) . .
C14 C15 C20 116.7(5) . .
C17 C16 C15 120.1(6) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 120.4(6) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C19 C18 C17 120.6(5) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 O4 125.1(4) . .
C18 C19 C20 120.3(5) . .
O4 C19 C20 114.6(4) . .
N2 C20 C15 123.0(4) . .
N2 C20 C19 118.8(4) . .
C15 C20 C19 118.1(5) . .
O4 C21 C22 109.1(4) . .
O4 C21 H21A 109.9 . .
C22 C21 H21A 109.9 . .
O4 C21 H21B 109.9 . .
C22 C21 H21B 109.9 . .
H21A C21 H21B 108.3 . .
O5 C22 O6 125.0(5) . .
O5 C22 C21 119.8(4) . .
O6 C22 C21 115.2(4) . .
O7 C23 O7 121.1(5) 2_655 .
O7 C23 C24 119.4(2) 2_655 .
O7 C23 C24 119.4(2) . .
C25 C24 C25 119.2(5) 2_655 .
C25 C24 C23 120.4(2) 2_655 .
C25 C24 C23 120.4(2) . .
C26 C25 C24 120.0(4) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C27 C26 C25 120.0(4) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C26 120.7(5) 2_655 .
C26 C27 C28 119.7(3) 2_655 .
C26 C27 C28 119.7(3) . .
O8 C28 O8 123.7(5) 2_655 .
O8 C28 C27 118.2(3) 2_655 .
O8 C28 C27 118.2(3) . .
O8 C28 Sm2 61.8(3) 2_655 1_545
O8 C28 Sm2 61.8(3) . 1_545
C27 C28 Sm2 180.0 . 1_545
C1 N1 C9 116.1(5) . .
C1 N1 Sm1 121.7(4) . .
C9 N1 Sm1 122.2(3) . .
C12 N2 C20 117.4(4) . .
C12 N2 Sm2 120.1(3) . .
C20 N2 Sm2 122.5(3) . .
C8 O1 C10 116.5(4) . .
C8 O1 Sm1 123.6(3) . .
C10 O1 Sm1 116.7(3) . .
C11 O2 Sm1 125.1(3) . .
C19 O4 C21 117.2(4) . .
C19 O4 Sm2 123.9(3) . .
C21 O4 Sm2 115.6(3) . .
C22 O5 Sm2 126.6(3) . .
C22 O6 Sm1 159.8(3) . .
C23 O7 Sm2 92.5(3) . .
C28 O8 Sm2 91.7(3) . 1_545
Sm1 O1W H1W 118.6 . .
H4W O2W H3W 107.3 . .
H5W O3W H6W 110.2 . .
O6 Sm1 O6 134.42(17) . 2
O6 Sm1 O2 80.03(12) . .
O6 Sm1 O2 142.00(12) 2 .
O6 Sm1 O2 142.00(12) . 2
O6 Sm1 O2 80.03(11) 2 2
O2 Sm1 O2 74.93(15) . 2
O6 Sm1 N1 80.41(13) . 2
O6 Sm1 N1 87.50(13) 2 2
O2 Sm1 N1 83.08(12) . 2
O2 Sm1 N1 123.44(12) 2 2
O6 Sm1 N1 87.50(13) . .
O6 Sm1 N1 80.41(13) 2 .
O2 Sm1 N1 123.44(12) . .
O2 Sm1 N1 83.08(12) 2 .
N1 Sm1 N1 148.53(17) 2 .
O6 Sm1 O1 73.85(11) . .
O6 Sm1 O1 132.50(12) 2 .
O2 Sm1 O1 62.48(11) . .
O2 Sm1 O1 69.37(11) 2 .
N1 Sm1 O1 139.68(11) 2 .
N1 Sm1 O1 61.04(11) . .
O6 Sm1 O1 132.50(12) . 2
O6 Sm1 O1 73.85(11) 2 2
O2 Sm1 O1 69.37(11) . 2
O2 Sm1 O1 62.48(11) 2 2
N1 Sm1 O1 61.04(11) 2 2
N1 Sm1 O1 139.68(11) . 2
O1 Sm1 O1 118.28(13) . 2
O6 Sm1 O1W 67.21(9) . .
O6 Sm1 O1W 67.21(8) 2 .
O2 Sm1 O1W 142.54(8) . .
O2 Sm1 O1W 142.54(8) 2 .
N1 Sm1 O1W 74.27(8) 2 .
N1 Sm1 O1W 74.27(8) . .
O1 Sm1 O1W 120.86(7) . .
O1 Sm1 O1W 120.86(7) 2 .
O5 Sm2 O5 148.70(14) 2_655 .
O5 Sm2 O7 129.59(10) 2_655 .
O5 Sm2 O7 81.00(10) . .
O5 Sm2 O7 81.00(10) 2_655 2_655
O5 Sm2 O7 129.59(10) . 2_655
O7 Sm2 O7 53.90(13) . 2_655
O5 Sm2 O8 76.78(11) 2_655 2_665
O5 Sm2 O8 75.28(11) . 2_665
O7 Sm2 O8 151.22(11) . 2_665
O7 Sm2 O8 136.00(11) 2_655 2_665
O5 Sm2 O8 75.28(11) 2_655 1_565
O5 Sm2 O8 76.78(11) . 1_565
O7 Sm2 O8 136.00(11) . 1_565
O7 Sm2 O8 151.22(11) 2_655 1_565
O8 Sm2 O8 52.95(16) 2_665 1_565
O5 Sm2 N2 119.83(12) 2_655 2_655
O5 Sm2 N2 71.34(11) . 2_655
O7 Sm2 N2 71.99(11) . 2_655
O7 Sm2 N2 73.90(11) 2_655 2_655
O8 Sm2 N2 85.01(11) 2_665 2_655
O8 Sm2 N2 132.53(11) 1_565 2_655
O5 Sm2 N2 71.34(11) 2_655 .
O5 Sm2 N2 119.83(12) . .
O7 Sm2 N2 73.90(11) . .
O7 Sm2 N2 71.99(11) 2_655 .
O8 Sm2 N2 132.53(11) 2_665 .
O8 Sm2 N2 85.01(11) 1_565 .
N2 Sm2 N2 141.59(15) 2_655 .
O5 Sm2 O4 61.17(11) 2_655 2_655
O5 Sm2 O4 116.83(11) . 2_655
O7 Sm2 O4 114.53(9) . 2_655
O7 Sm2 O4 71.73(9) 2_655 2_655
O8 Sm2 O4 64.30(10) 2_665 2_655
O8 Sm2 O4 109.36(10) 1_565 2_655
N2 Sm2 O4 59.22(10) 2_655 2_655
N2 Sm2 O4 123.32(11) . 2_655
O5 Sm2 O4 116.83(11) 2_655 .
O5 Sm2 O4 61.17(11) . .
O7 Sm2 O4 71.73(10) . .
O7 Sm2 O4 114.53(9) 2_655 .
O8 Sm2 O4 109.36(10) 2_665 .
O8 Sm2 O4 64.30(10) 1_565 .
N2 Sm2 O4 123.32(11) 2_655 .
N2 Sm2 O4 59.22(10) . .
O4 Sm2 O4 173.46(12) 2_655 .
O5 Sm2 C28 74.35(7) 2_655 1_565
O5 Sm2 C28 74.35(7) . 1_565
O7 Sm2 C28 153.05(6) . 1_565
O7 Sm2 C28 153.05(6) 2_655 1_565
O8 Sm2 C28 26.47(8) 2_665 1_565
O8 Sm2 C28 26.47(8) 1_565 1_565
N2 Sm2 C28 109.20(7) 2_655 1_565
N2 Sm2 C28 109.20(7) . 1_565
O4 Sm2 C28 86.73(6) 2_655 1_565
O4 Sm2 C28 86.73(6) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.339(6) .
C1 C2 1.403(9) .
C1 H1 0.9300 .
C2 C3 1.339(9) .
C2 H2 0.9300 .
C3 C4 1.399(7) .
C3 H3 0.9300 .
C4 C9 1.406(7) .
C4 C5 1.408(8) .
C5 C6 1.343(9) .
C5 H5 0.9300 .
C6 C7 1.413(9) .
C6 H6 0.9300 .
C7 C8 1.359(7) .
C7 H7 0.9300 .
C8 O1 1.369(6) .
C8 C9 1.419(6) .
C9 N1 1.372(6) .
C10 O1 1.445(5) .
C10 C11 1.509(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O3 1.243(5) .
C11 O2 1.258(6) .
C12 N2 1.330(6) .
C12 C13 1.393(8) .
C12 H12 0.9300 .
C13 C14 1.353(8) .
C13 H13 0.9300 .
C14 C15 1.410(7) .
C14 H14 0.9300 .
C15 C16 1.403(8) .
C15 C20 1.413(7) .
C16 C17 1.357(8) .
C16 H16 0.9300 .
C17 C18 1.412(8) .
C17 H17 0.9300 .
C18 C19 1.364(7) .
C18 H18 0.9300 .
C19 O4 1.368(6) .
C19 C20 1.419(6) .
C20 N2 1.360(6) .
C21 O4 1.432(5) .
C21 C22 1.497(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O5 1.245(5) .
C22 O6 1.250(5) .
C23 O7 1.275(4) .
C23 C24 1.467(7) .
C24 C25 1.399(5) .
C25 C26 1.383(6) .
C25 H25 0.9300 .
C26 C27 1.379(5) .
C26 H26 0.9300 .
C27 C28 1.512(8) .
C28 O8 1.254(4) .
N1 Sm1 2.595(4) .
N2 Sm2 2.677(4) .
O1 Sm1 2.608(3) .
O2 Sm1 2.384(3) .
O4 Sm2 2.684(3) .
O5 Sm2 2.401(3) .
O6 Sm1 2.318(3) .
O7 Sm2 2.450(3) .
O8 Sm2 2.481(3) 1_545
O1W Sm1 2.743(5) .
O1W H1W 0.8490 .
O2W H4W 0.8456 .
O2W H3W 0.8501 .
O3W H5W 0.8465 .
O3W H6W 0.8468 .
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
C25 H25 O3 0.93 2.47 3.308(5) 150.3 1_545
O3W H5W O3 0.85 1.99 2.832(7) 175.4 1_545
O2W H3W O7 0.85 2.27 3.046(5) 152.5 .
O2W H4W O3 0.85 1.98 2.823(5) 171.5 1_545
O1W H1W O2W 0.85 2.21 2.987(5) 152.1 .
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
N1 C1 C2 C3 1.5(11) . .
C1 C2 C3 C4 -0.4(10) . .
C2 C3 C4 C9 -0.7(9) . .
C2 C3 C4 C5 179.3(6) . .
C3 C4 C5 C6 179.2(7) . .
C9 C4 C5 C6 -0.9(10) . .
C4 C5 C6 C7 0.8(12) . .
C5 C6 C7 C8 0.3(12) . .
C6 C7 C8 O1 179.8(6) . .
C6 C7 C8 C9 -1.2(9) . .
C3 C4 C9 N1 0.8(7) . .
C5 C4 C9 N1 -179.2(5) . .
C3 C4 C9 C8 179.9(5) . .
C5 C4 C9 C8 0.0(7) . .
C7 C8 C9 N1 -179.8(5) . .
O1 C8 C9 N1 -0.6(6) . .
C7 C8 C9 C4 1.0(7) . .
O1 C8 C9 C4 -179.8(4) . .
O1 C10 C11 O3 174.0(4) . .
O1 C10 C11 O2 -7.8(6) . .
N2 C12 C13 C14 -1.4(8) . .
C12 C13 C14 C15 -0.2(8) . .
C13 C14 C15 C16 -176.8(5) . .
C13 C14 C15 C20 2.2(7) . .
C14 C15 C16 C17 177.8(5) . .
C20 C15 C16 C17 -1.2(8) . .
C15 C16 C17 C18 3.3(8) . .
C16 C17 C18 C19 -1.5(8) . .
C17 C18 C19 O4 176.6(5) . .
C17 C18 C19 C20 -2.3(7) . .
C16 C15 C20 N2 176.0(4) . .
C14 C15 C20 N2 -3.0(6) . .
C16 C15 C20 C19 -2.6(6) . .
C14 C15 C20 C19 178.4(4) . .
C18 C19 C20 N2 -174.4(4) . .
O4 C19 C20 N2 6.6(5) . .
C18 C19 C20 C15 4.3(6) . .
O4 C19 C20 C15 -174.7(4) . .
O4 C21 C22 O5 1.1(6) . .
O4 C21 C22 O6 -179.1(4) . .
O7 C23 C24 C25 19.5(3) 2_655 2_655
O7 C23 C24 C25 -160.5(3) . 2_655
O7 C23 C24 C25 -160.5(3) 2_655 .
O7 C23 C24 C25 19.5(3) . .
C25 C24 C25 C26 -0.3(4) 2_655 .
C23 C24 C25 C26 179.7(4) . .
C24 C25 C26 C27 0.6(8) . .
C25 C26 C27 C26 -0.3(4) . 2_655
C25 C26 C27 C28 179.7(4) . .
C26 C27 C28 O8 -86.9(3) 2_655 2_655
C26 C27 C28 O8 93.1(3) . 2_655
C26 C27 C28 O8 93.1(3) 2_655 .
C26 C27 C28 O8 -86.9(3) . .
C2 C1 N1 C9 -1.3(9) . .
C2 C1 N1 Sm1 176.8(5) . .
C4 C9 N1 C1 0.2(7) . .
C8 C9 N1 C1 -179.0(5) . .
C4 C9 N1 Sm1 -177.9(3) . .
C8 C9 N1 Sm1 2.9(5) . .
C13 C12 N2 C20 0.7(7) . .
C13 C12 N2 Sm2 -180.0(4) . .
C15 C20 N2 C12 1.5(6) . .
C19 C20 N2 C12 -179.9(4) . .
C15 C20 N2 Sm2 -177.8(3) . .
C19 C20 N2 Sm2 0.8(5) . .
C7 C8 O1 C10 -23.5(7) . .
C9 C8 O1 C10 157.4(4) . .
C7 C8 O1 Sm1 177.2(4) . .
C9 C8 O1 Sm1 -2.0(5) . .
C11 C10 O1 C8 -174.9(4) . .
C11 C10 O1 Sm1 -14.1(5) . .
O3 C11 O2 Sm1 -151.2(4) . .
C10 C11 O2 Sm1 30.7(5) . .
C18 C19 O4 C21 11.1(6) . .
C20 C19 O4 C21 -169.9(4) . .
C18 C19 O4 Sm2 169.7(3) . .
C20 C19 O4 Sm2 -11.4(5) . .
C22 C21 O4 C19 178.8(3) . .
C22 C21 O4 Sm2 18.5(4) . .
O6 C22 O5 Sm2 154.7(3) . .
C21 C22 O5 Sm2 -25.5(6) . .
O5 C22 O6 Sm1 139.0(8) . .
C21 C22 O6 Sm1 -40.8(11) . .
O7 C23 O7 Sm2 0.0 2_655 .
C24 C23 O7 Sm2 180.0 . .
O8 C28 O8 Sm2 0.0 2_655 1_545
C27 C28 O8 Sm2 180.0 . 1_545
C22 O6 Sm1 O6 -48.4(9) . 2
C22 O6 Sm1 O2 150.2(10) . .
C22 O6 Sm1 O2 101.0(10) . 2
C22 O6 Sm1 N1 -125.2(10) . 2
C22 O6 Sm1 N1 25.6(10) . .
C22 O6 Sm1 O1 86.1(10) . .
C22 O6 Sm1 O1 -160.1(9) . 2
C22 O6 Sm1 O1W -48.4(9) . .
C11 O2 Sm1 O6 -104.2(4) . .
C11 O2 Sm1 O6 97.5(4) . 2
C11 O2 Sm1 O2 47.0(3) . 2
C11 O2 Sm1 N1 174.4(4) . 2
C11 O2 Sm1 N1 -23.9(4) . .
C11 O2 Sm1 O1 -27.3(3) . .
C11 O2 Sm1 O1 112.8(4) . 2
C11 O2 Sm1 O1W -133.0(3) . .
C1 N1 Sm1 O6 -107.8(4) . .
C9 N1 Sm1 O6 70.2(3) . .
C1 N1 Sm1 O6 28.1(4) . 2
C9 N1 Sm1 O6 -153.9(3) . 2
C1 N1 Sm1 O2 175.9(4) . .
C9 N1 Sm1 O2 -6.1(4) . .
C1 N1 Sm1 O2 109.1(4) . 2
C9 N1 Sm1 O2 -72.9(3) . 2
C1 N1 Sm1 N1 -40.8(4) . 2
C9 N1 Sm1 N1 137.3(3) . 2
C1 N1 Sm1 O1 179.3(4) . .
C9 N1 Sm1 O1 -2.7(3) . .
C1 N1 Sm1 O1 78.7(4) . 2
C9 N1 Sm1 O1 -103.3(3) . 2
C1 N1 Sm1 O1W -40.8(4) . .
C9 N1 Sm1 O1W 137.3(3) . .
C8 O1 Sm1 O6 -93.8(3) . .
C10 O1 Sm1 O6 106.8(3) . .
C8 O1 Sm1 O6 42.5(4) . 2
C10 O1 Sm1 O6 -116.9(3) . 2
C8 O1 Sm1 O2 179.2(4) . .
C10 O1 Sm1 O2 19.8(3) . .
C8 O1 Sm1 O2 95.9(3) . 2
C10 O1 Sm1 O2 -63.4(3) . 2
C8 O1 Sm1 N1 -146.3(3) . 2
C10 O1 Sm1 N1 54.4(3) . 2
C8 O1 Sm1 N1 2.4(3) . .
C10 O1 Sm1 N1 -156.9(3) . .
C8 O1 Sm1 O1 136.2(3) . 2
C10 O1 Sm1 O1 -23.2(3) . 2
C8 O1 Sm1 O1W -43.8(3) . .
C10 O1 Sm1 O1W 156.8(3) . .
C22 O5 Sm2 O5 -69.8(3) . 2_655
C22 O5 Sm2 O7 99.2(4) . .
C22 O5 Sm2 O7 124.4(3) . 2_655
C22 O5 Sm2 O8 -97.2(3) . 2_665
C22 O5 Sm2 O8 -42.5(3) . 1_565
C22 O5 Sm2 N2 173.1(4) . 2_655
C22 O5 Sm2 N2 33.7(4) . .
C22 O5 Sm2 O4 -147.8(3) . 2_655
C22 O5 Sm2 O4 25.2(3) . .
C22 O5 Sm2 C28 -69.8(3) . 1_565
C23 O7 Sm2 O5 -31.3(2) . 2_655
C23 O7 Sm2 O5 156.08(19) . .
C23 O7 Sm2 O7 0.0 . 2_655
C23 O7 Sm2 O8 121.4(2) . 2_665
C23 O7 Sm2 O8 -143.75(16) . 1_565
C23 O7 Sm2 N2 82.89(18) . 2_655
C23 O7 Sm2 N2 -79.18(18) . .
C23 O7 Sm2 O4 40.6(2) . 2_655
C23 O7 Sm2 O4 -141.4(2) . .
C23 O7 Sm2 C28 180.0 . 1_565
C12 N2 Sm2 O5 -44.6(3) . 2_655
C20 N2 Sm2 O5 134.7(3) . 2_655
C12 N2 Sm2 O5 167.6(3) . .
C20 N2 Sm2 O5 -13.1(3) . .
C12 N2 Sm2 O7 98.3(3) . .
C20 N2 Sm2 O7 -82.4(3) . .
C12 N2 Sm2 O7 41.8(3) . 2_655
C20 N2 Sm2 O7 -139.0(3) . 2_655
C12 N2 Sm2 O8 -95.0(3) . 2_665
C20 N2 Sm2 O8 84.3(3) . 2_665
C12 N2 Sm2 O8 -120.7(3) . 1_565
C20 N2 Sm2 O8 58.5(3) . 1_565
C12 N2 Sm2 N2 70.2(3) . 2_655
C20 N2 Sm2 N2 -110.5(3) . 2_655
C12 N2 Sm2 O4 -10.8(4) . 2_655
C20 N2 Sm2 O4 168.5(3) . 2_655
C12 N2 Sm2 O4 176.3(3) . .
C20 N2 Sm2 O4 -4.4(3) . .
C12 N2 Sm2 C28 -109.8(3) . 1_565
C20 N2 Sm2 C28 69.5(3) . 1_565
C19 O4 Sm2 O5 -35.6(3) . 2_655
C21 O4 Sm2 O5 123.2(3) . 2_655
C19 O4 Sm2 O5 179.8(3) . .
C21 O4 Sm2 O5 -21.4(3) . .
C19 O4 Sm2 O7 90.2(3) . .
C21 O4 Sm2 O7 -111.0(3) . .
C19 O4 Sm2 O7 56.5(3) . 2_655
C21 O4 Sm2 O7 -144.6(3) . 2_655
C19 O4 Sm2 O8 -120.3(3) . 2_665
C21 O4 Sm2 O8 38.6(3) . 2_665
C19 O4 Sm2 O8 -91.6(3) . 1_565
C21 O4 Sm2 O8 67.2(3) . 1_565
C19 O4 Sm2 N2 142.8(3) . 2_655
C21 O4 Sm2 N2 -58.4(3) . 2_655
C19 O4 Sm2 N2 8.4(3) . .
C21 O4 Sm2 N2 167.2(3) . .
C19 O4 Sm2 C28 -106.3(3) . 1_565
C21 O4 Sm2 C28 52.5(3) . 1_565
