#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:05:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059455.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_7059455
loop_
_publ_author_name
'Gao, Wei'
'Zhou, Ai-Mei'
'Wei, Han'
'Wang, Cui-Li'
'Liu, Jie-Ping'
'Zhang, Xiu-Mei'
_publ_section_title
;
 Water-stable LnIII-based coordination polymers displaying slow magnetic
 relaxation and luminescence sensing properties
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6747
_journal_page_last               6759
_journal_paper_doi               10.1039/D0NJ00828A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C42 H34 N4 O19 Sm2'
_chemical_formula_weight         1199.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-24 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.091(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.044(3)
_cell_length_b                   13.665(3)
_cell_length_c                   23.654(3)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.31
_cell_volume                     4344.8(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.125
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.762
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0220P)²+2.1867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8644
_reflns_number_total             9915
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00828a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7059455--7059460.cif.

 Adding full bibliography for 7059455--7059460.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059455
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.809
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.00151(2) 0.10493(2) 0.15618(2) 0.01772(4) Uani 1 1 d . . . . .
Sm2 Sm 0.18203(2) 0.32535(2) 0.25438(2) 0.01919(4) Uani 1 1 d . . . . .
O1 O 0.27184(15) 0.19996(15) 0.34531(11) 0.0319(5) Uani 1 1 d . . . . .
O2 O 0.11890(15) 0.15586(14) 0.26905(9) 0.0274(4) Uani 1 1 d . . . . .
O3 O -0.00636(17) -0.16106(19) 0.31563(11) 0.0433(6) Uani 1 1 d . . . . .
O4 O 0.10506(16) -0.25187(15) 0.40072(12) 0.0376(5) Uani 1 1 d . . . . .
O5 O 0.40911(15) -0.03965(18) 0.53306(10) 0.0385(5) Uani 1 1 d . . . . .
O6 O 0.1617(2) 0.49542(16) 0.26210(14) 0.0474(7) Uani 1 1 d . . . . .
O7 O 0.08261(16) 0.59920(15) 0.28789(11) 0.0303(5) Uani 1 1 d . . . . .
O8 O 0.02916(15) 0.93432(14) 0.19107(11) 0.0313(5) Uani 1 1 d . . . . .
O9 O 0.14890(17) 1.00204(15) 0.18682(13) 0.0391(6) Uani 1 1 d . . . . .
O10 O 0.37651(18) 0.71400(18) 0.22234(14) 0.0508(7) Uani 1 1 d . . . . .
O11 O 0.11663(14) 0.20172(14) 0.14894(10) 0.0241(4) Uani 1 1 d . . . . .
O12 O 0.27762(15) 0.22024(16) 0.22427(10) 0.0317(5) Uani 1 1 d . . . . .
O13 O 0.16232(15) -0.01967(15) -0.07735(10) 0.0302(5) Uani 1 1 d . . . . .
O14 O 0.06028(16) -0.03916(17) -0.04344(11) 0.0374(5) Uani 1 1 d . . . . .
O15 O 0.40586(16) 0.24260(16) 0.07392(12) 0.0387(5) Uani 1 1 d . . . . .
O16 O 0.13949(18) 0.34507(16) 0.33982(11) 0.0338(5) Uani 1 1 d . . . . .
H16A H 0.0858 0.3732 0.3228 0.051 Uiso 1 1 calc R U . . .
H16C H 0.170(3) 0.384(3) 0.368(2) 0.051 Uiso 1 1 d . U . . .
O17 O 0.2047(2) 0.40304(17) 0.16910(13) 0.0466(6) Uani 1 1 d . . . . .
H17A H 0.1604 0.4433 0.1474 0.070 Uiso 1 1 calc R U . . .
H17B H 0.262(3) 0.423(3) 0.171(2) 0.070 Uiso 1 1 d . U . . .
O18 O 0.34088(17) 0.38888(18) 0.33189(14) 0.0474(7) Uani 1 1 d . . . . .
H18A H 0.3374 0.4485 0.3340 0.071 Uiso 1 1 calc R U . . .
H18C H 0.390(3) 0.357(3) 0.342(2) 0.071 Uiso 1 1 d . U . . .
O19 O 0.8939(4) 0.0372(4) 0.4216(2) 0.1384(19) Uani 1 1 d . . . . .
N1 N 0.3741(3) 0.0343(3) 0.66730(17) 0.0603(9) Uani 1 1 d . . . . .
N2 N 0.5938(2) 0.0638(2) 0.10048(15) 0.0443(7) Uani 1 1 d . . . . .
N3 N 0.4837(2) 0.8162(2) 0.13681(16) 0.0477(8) Uani 1 1 d . . . . .
N4 N 1.0081(3) 0.1549(3) 0.45161(19) 0.0730(11) Uani 1 1 d . . . . .
C1 C 0.2013(2) 0.1424(2) 0.32545(14) 0.0227(6) Uani 1 1 d . . . . .
C2 C 0.2120(2) 0.0576(2) 0.36940(13) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.1378(2) -0.0123(2) 0.34972(14) 0.0233(6) Uani 1 1 d . . . . .
H3B H 0.0779 -0.0065 0.3082 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1530(2) -0.0908(2) 0.39187(14) 0.0225(6) Uani 1 1 d . . . . .
C5 C 0.2420(2) -0.0977(2) 0.45510(14) 0.0265(6) Uani 1 1 d . . . . .
H5A H 0.2520 -0.1487 0.4842 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3153(2) -0.0278(2) 0.47414(14) 0.0265(6) Uani 1 1 d . . . . .
C7 C 0.3015(2) 0.0493(2) 0.43202(14) 0.0284(6) Uani 1 1 d . . . . .
H7A H 0.3516 0.0953 0.4453 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0780(2) -0.1731(2) 0.36810(15) 0.0260(6) Uani 1 1 d . . . . .
C9 C 0.4241(2) -0.0230(2) 0.59518(15) 0.0329(7) Uani 1 1 d . . . . .
C10 C 0.5172(3) -0.0475(3) 0.64987(17) 0.0476(9) Uani 1 1 d . . . . .
H10A H 0.5652 -0.0748 0.6441 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5365(3) -0.0300(3) 0.71339(19) 0.0647(12) Uani 1 1 d . . . . .
H11A H 0.5983 -0.0455 0.7516 0.078 Uiso 1 1 calc R U . . .
C12 C 0.4634(4) 0.0103(3) 0.7194(2) 0.0668(13) Uani 1 1 d . . . . .
H12A H 0.4775 0.0215 0.7626 0.080 Uiso 1 1 calc R U . . .
C13 C 0.3551(3) 0.0174(3) 0.60575(18) 0.0461(9) Uani 1 1 d . . . . .
H13A H 0.2927 0.0336 0.5685 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2079(2) 0.19376(19) 0.16739(14) 0.0220(6) Uani 1 1 d . . . . .
C15 C 0.2306(2) 0.1613(2) 0.11696(14) 0.0232(6) Uani 1 1 d . . . . .
C16 C 0.1737(2) 0.0931(2) 0.06636(14) 0.0247(6) Uani 1 1 d . . . . .
H16B H 0.1194 0.0633 0.0635 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1989(2) 0.0700(2) 0.01994(14) 0.0238(6) Uani 1 1 d . . . . .
C18 C 0.2785(2) 0.1167(2) 0.02312(15) 0.0289(6) Uani 1 1 d . . . . .
H18B H 0.2948 0.1016 -0.0081 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3330(2) 0.1851(2) 0.07253(15) 0.0267(6) Uani 1 1 d . . . . .
C20 C 0.3112(2) 0.2065(2) 0.12002(15) 0.0275(6) Uani 1 1 d . . . . .
H20A H 0.3502 0.2511 0.1542 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1369(2) -0.0014(2) -0.03640(14) 0.0247(6) Uani 1 1 d . . . . .
C22 C 0.4876(2) 0.1994(2) 0.07978(15) 0.0298(7) Uani 1 1 d . . . . .
C23 C 0.5493(3) 0.2605(3) 0.07257(19) 0.0442(9) Uani 1 1 d . . . . .
H23A H 0.5349 0.3267 0.0635 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6328(3) 0.2207(3) 0.0792(2) 0.0529(10) Uani 1 1 d . . . . .
H24A H 0.6764 0.2603 0.0751 0.063 Uiso 1 1 calc R U . . .
C25 C 0.6518(3) 0.1226(3) 0.09173(18) 0.0457(9) Uani 1 1 d . . . . .
H25A H 0.7072 0.0963 0.0942 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5129(2) 0.1028(2) 0.09520(17) 0.0382(8) Uani 1 1 d . . . . .
H26A H 0.4726 0.0627 0.1023 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1374(2) 0.5793(2) 0.26725(14) 0.0225(6) Uani 1 1 d . . . . .
C28 C 0.1751(2) 0.6636(2) 0.24670(14) 0.0250(6) Uani 1 1 d . . . . .
C29 C 0.1302(2) 0.7544(2) 0.23434(15) 0.0252(6) Uani 1 1 d . . . . .
H29A H 0.0761 0.7629 0.2382 0.030 Uiso 1 1 calc R U . . .
C30 C 0.1656(2) 0.8329(2) 0.21617(15) 0.0274(6) Uani 1 1 d . . . . .
C31 C 0.2492(3) 0.8213(2) 0.21287(19) 0.0392(8) Uani 1 1 d . . . . .
H31A H 0.2759 0.8744 0.2033 0.047 Uiso 1 1 calc R U . . .
C32 C 0.2918(2) 0.7292(2) 0.22405(18) 0.0370(8) Uani 1 1 d . . . . .
C33 C 0.2556(2) 0.6505(2) 0.24012(16) 0.0315(7) Uani 1 1 d . . . . .
H33A H 0.2843 0.5890 0.2465 0.038 Uiso 1 1 calc R U . . .
C34 C 0.1127(2) 0.9288(2) 0.19729(15) 0.0266(6) Uani 1 1 d . . . . .
C35 C 0.3786(2) 0.7557(2) 0.17020(17) 0.0330(7) Uani 1 1 d . . . . .
C36 C 0.2963(3) 0.7736(3) 0.1070(2) 0.0459(9) Uani 1 1 d . . . . .
H36A H 0.2330 0.7575 0.0966 0.055 Uiso 1 1 calc R U . . .
C37 C 0.3091(3) 0.8157(3) 0.05943(19) 0.0521(10) Uani 1 1 d . . . . .
H37A H 0.2547 0.8292 0.0163 0.063 Uiso 1 1 calc R U . . .
C38 C 0.4037(3) 0.8373(3) 0.07686(19) 0.0516(10) Uani 1 1 d . . . . .
H38A H 0.4121 0.8680 0.0452 0.062 Uiso 1 1 calc R U . . .
C39 C 0.4709(2) 0.7765(3) 0.18300(17) 0.0368(8) Uani 1 1 d . . . . .
H39A H 0.5267 0.7623 0.2254 0.044 Uiso 1 1 calc R U . . .
C40 C 1.0874(5) 0.1949(5) 0.4446(4) 0.133(3) Uani 1 1 d . . . . .
H40A H 1.1128 0.2541 0.4705 0.199 Uiso 1 1 calc R U . . .
H40B H 1.1401 0.1479 0.4608 0.199 Uiso 1 1 calc R U . . .
H40C H 1.0608 0.2088 0.3980 0.199 Uiso 1 1 calc R U . . .
C41 C 0.9846(5) 0.2108(6) 0.4933(3) 0.132(3) Uani 1 1 d . . . . .
H41A H 1.0271 0.2671 0.5111 0.198 Uiso 1 1 calc R U . . .
H41B H 0.9164 0.2315 0.4666 0.198 Uiso 1 1 calc R U . . .
H41C H 0.9948 0.1707 0.5299 0.198 Uiso 1 1 calc R U . . .
C42 C 0.9624(4) 0.0729(4) 0.4199(3) 0.0863(17) Uani 1 1 d . . . . .
H42A H 0.9834 0.0409 0.3951 0.104 Uiso 1 1 calc R U . . .
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'
Sm Sm -0.1638 3.4418 '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'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
O7 Sm1 O2 74.60(7) 2_545 . ?
O7 Sm1 O11 140.90(7) 2_545 . ?
O2 Sm1 O11 74.35(7) . . ?
O7 Sm1 O8 81.14(7) 2_545 1_545 ?
O2 Sm1 O8 90.55(7) . 1_545 ?
O11 Sm1 O8 122.19(7) . 1_545 ?
O7 Sm1 O4 85.20(7) 2_545 2 ?
O2 Sm1 O4 105.91(7) . 2 ?
O11 Sm1 O4 81.06(7) . 2 ?
O8 Sm1 O4 154.99(7) 1_545 2 ?
O7 Sm1 O14 127.30(7) 2_545 3 ?
O2 Sm1 O14 156.08(7) . 3 ?
O11 Sm1 O14 88.52(7) . 3 ?
O8 Sm1 O14 84.52(8) 1_545 3 ?
O4 Sm1 O14 87.28(8) 2 3 ?
O7 Sm1 O13 74.71(7) 2_545 3 ?
O2 Sm1 O13 147.71(7) . 3 ?
O11 Sm1 O13 137.75(7) . 3 ?
O8 Sm1 O13 75.02(7) 1_545 3 ?
O4 Sm1 O13 81.23(7) 2 3 ?
O14 Sm1 O13 52.59(6) 3 3 ?
O7 Sm1 O9 124.35(7) 2_545 1_545 ?
O2 Sm1 O9 77.24(8) . 1_545 ?
O11 Sm1 O9 70.07(7) . 1_545 ?
O8 Sm1 O9 52.13(6) 1_545 1_545 ?
O4 Sm1 O9 149.09(7) 2 1_545 ?
O14 Sm1 O9 81.32(8) 3 1_545 ?
O13 Sm1 O9 112.91(7) 3 1_545 ?
O18 Sm2 O6 73.35(9) . . ?
O18 Sm2 O3 152.40(8) . 2 ?
O6 Sm2 O3 79.37(9) . 2 ?
O18 Sm2 O12 81.96(8) . . ?
O6 Sm2 O12 136.53(8) . . ?
O3 Sm2 O12 122.13(7) 2 . ?
O18 Sm2 O17 84.13(10) . . ?
O6 Sm2 O17 74.33(8) . . ?
O3 Sm2 O17 92.57(9) 2 . ?
O12 Sm2 O17 67.92(8) . . ?
O18 Sm2 O16 89.30(9) . . ?
O6 Sm2 O16 73.68(8) . . ?
O3 Sm2 O16 79.01(8) 2 . ?
O12 Sm2 O16 142.10(7) . . ?
O17 Sm2 O16 147.90(8) . . ?
O18 Sm2 O1 73.24(8) . . ?
O6 Sm2 O1 130.18(8) . . ?
O3 Sm2 O1 124.15(8) 2 . ?
O12 Sm2 O1 72.12(7) . . ?
O17 Sm2 O1 136.25(8) . . ?
O16 Sm2 O1 70.05(7) . . ?
O18 Sm2 O2 123.77(8) . . ?
O6 Sm2 O2 140.91(7) . . ?
O3 Sm2 O2 76.36(8) 2 . ?
O12 Sm2 O2 82.55(7) . . ?
O17 Sm2 O2 136.45(7) . . ?
O16 Sm2 O2 71.94(7) . . ?
O1 Sm2 O2 50.56(6) . . ?
C1 O1 Sm2 97.50(17) . . ?
C1 O2 Sm1 150.24(18) . . ?
C1 O2 Sm2 90.62(16) . . ?
Sm1 O2 Sm2 104.13(7) . . ?
C8 O3 Sm2 155.8(2) . 2_545 ?
C8 O4 Sm1 116.43(19) . 2_545 ?
C9 O5 C6 120.9(2) . . ?
C27 O6 Sm2 168.7(2) . . ?
C27 O7 Sm1 166.07(19) . 2 ?
C34 O8 Sm1 95.81(16) . 1_565 ?
C34 O9 Sm1 91.58(17) . 1_565 ?
C35 O10 C32 117.7(3) . . ?
C14 O11 Sm1 136.87(17) . . ?
C14 O11 Sm2 86.74(15) . . ?
Sm1 O11 Sm2 101.71(6) . . ?
C14 O12 Sm2 98.47(17) . . ?
C21 O13 Sm1 91.75(17) . 3 ?
C21 O14 Sm1 93.55(17) . 3 ?
C22 O15 C19 120.1(2) . . ?
Sm2 O16 H16A 109.5 . . ?
Sm2 O16 H16C 117(3) . . ?
H16A O16 H16C 95.8 . . ?
Sm2 O17 H17A 109.5 . . ?
Sm2 O17 H17B 132(3) . . ?
H17A O17 H17B 109.3 . . ?
Sm2 O18 H18A 109.5 . . ?
Sm2 O18 H18C 120(3) . . ?
H18A O18 H18C 126.8 . . ?
C12 N1 C13 117.3(4) . . ?
C25 N2 C26 118.0(3) . . ?
C38 N3 C39 118.3(3) . . ?
C42 N4 C41 124.1(5) . . ?
C42 N4 C40 119.7(5) . . ?
C41 N4 C40 116.2(5) . . ?
O1 C1 O2 120.9(2) . . ?
O1 C1 C2 119.4(3) . . ?
O2 C1 C2 119.7(2) . . ?
O1 C1 Sm2 57.71(14) . . ?
O2 C1 Sm2 63.53(14) . . ?
C2 C1 Sm2 171.96(19) . . ?
C7 C2 C3 119.7(3) . . ?
C7 C2 C1 117.4(2) . . ?
C3 C2 C1 122.9(3) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3B 119.8 . . ?
C4 C3 H3B 119.8 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 C8 120.9(3) . . ?
C5 C4 C8 119.2(2) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 O5 118.1(3) . . ?
C5 C6 O5 120.4(3) . . ?
C6 C7 C2 119.7(3) . . ?
C6 C7 H7A 120.2 . . ?
C2 C7 H7A 120.2 . . ?
O3 C8 O4 123.2(3) . . ?
O3 C8 C4 118.7(3) . . ?
O4 C8 C4 118.1(3) . . ?
O5 C9 C13 124.9(3) . . ?
O5 C9 C10 115.5(3) . . ?
C13 C9 C10 119.5(3) . . ?
C11 C10 C9 117.6(4) . . ?
C11 C10 H10A 121.2 . . ?
C9 C10 H10A 121.2 . . ?
C12 C11 C10 119.1(4) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
N1 C12 C11 123.7(4) . . ?
N1 C12 H12A 118.2 . . ?
C11 C12 H12A 118.2 . . ?
N1 C13 C9 122.7(4) . . ?
N1 C13 H13A 118.6 . . ?
C9 C13 H13A 118.6 . . ?
O12 C14 O11 121.9(2) . . ?
O12 C14 C15 118.9(2) . . ?
O11 C14 C15 118.9(2) . . ?
O12 C14 Sm2 56.67(14) . . ?
O11 C14 Sm2 67.29(14) . . ?
C15 C14 Sm2 159.16(19) . . ?
C16 C15 C20 119.5(2) . . ?
C16 C15 C14 123.7(3) . . ?
C20 C15 C14 116.7(2) . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16B 120.3 . . ?
C17 C16 H16B 120.3 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 C21 119.2(2) . . ?
C16 C17 C21 120.5(2) . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18B 120.1 . . ?
C17 C18 H18B 120.1 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 O15 122.6(3) . . ?
C20 C19 O15 116.3(3) . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20A 119.9 . . ?
C15 C20 H20A 119.9 . . ?
O14 C21 O13 121.2(3) . . ?
O14 C21 C17 120.6(2) . . ?
O13 C21 C17 118.2(2) . . ?
O14 C21 Sm1 60.14(15) . 3 ?
O13 C21 Sm1 61.77(15) . 3 ?
C17 C21 Sm1 169.6(2) . 3 ?
C26 C22 C23 119.3(3) . . ?
C26 C22 O15 124.7(3) . . ?
C23 C22 O15 116.0(3) . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 H23A 121.0 . . ?
C24 C23 H23A 121.0 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
N2 C25 C24 122.2(3) . . ?
N2 C25 H25A 118.9 . . ?
C24 C25 H25A 118.9 . . ?
N2 C26 C22 122.5(3) . . ?
N2 C26 H26A 118.8 . . ?
C22 C26 H26A 118.8 . . ?
O6 C27 O7 124.6(3) . . ?
O6 C27 C28 118.3(2) . . ?
O7 C27 C28 117.1(2) . . ?
C29 C28 C33 120.0(3) . . ?
C29 C28 C27 120.1(2) . . ?
C33 C28 C27 119.9(2) . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 C34 120.7(3) . . ?
C31 C30 C34 119.4(3) . . ?
C32 C31 C30 118.8(3) . . ?
C32 C31 H31A 120.6 . . ?
C30 C31 H31A 120.6 . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 O10 117.3(3) . . ?
C31 C32 O10 121.0(3) . . ?
C32 C33 C28 119.2(3) . . ?
C32 C33 H33A 120.4 . . ?
C28 C33 H33A 120.4 . . ?
O9 C34 O8 120.5(3) . . ?
O9 C34 C30 120.9(3) . . ?
O8 C34 C30 118.7(2) . . ?
O9 C34 Sm1 62.51(15) . 1_565 ?
O8 C34 Sm1 57.96(14) . 1_565 ?
C30 C34 Sm1 176.0(2) . 1_565 ?
C39 C35 C36 119.0(3) . . ?
C39 C35 O10 116.1(3) . . ?
C36 C35 O10 124.8(3) . . ?
C35 C36 C37 118.7(3) . . ?
C35 C36 H36A 120.6 . . ?
C37 C36 H36A 120.6 . . ?
C38 C37 C36 118.7(4) . . ?
C38 C37 H37A 120.7 . . ?
C36 C37 H37A 120.7 . . ?
N3 C38 C37 122.8(4) . . ?
N3 C38 H38A 118.6 . . ?
C37 C38 H38A 118.6 . . ?
N3 C39 C35 122.3(3) . . ?
N3 C39 H39A 118.8 . . ?
C35 C39 H39A 118.8 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O19 C42 N4 123.2(6) . . ?
O19 C42 H42A 118.4 . . ?
N4 C42 H42A 118.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O7 2.3086(19) 2_545 ?
Sm1 O2 2.390(2) . ?
Sm1 O11 2.3928(18) . ?
Sm1 O8 2.432(2) 1_545 ?
Sm1 O4 2.441(2) 2 ?
Sm1 O14 2.462(2) 3 ?
Sm1 O13 2.497(2) 3 ?
Sm1 O9 2.533(2) 1_545 ?
Sm2 O18 2.347(2) . ?
Sm2 O6 2.368(2) . ?
Sm2 O3 2.372(2) 2 ?
Sm2 O12 2.473(2) . ?
Sm2 O17 2.476(2) . ?
Sm2 O16 2.476(2) . ?
Sm2 O1 2.501(2) . ?
Sm2 O2 2.626(2) . ?
O1 C1 1.240(3) . ?
O2 C1 1.279(3) . ?
O3 C8 1.251(4) . ?
O3 Sm2 2.372(2) 2_545 ?
O4 C8 1.255(3) . ?
O4 Sm1 2.441(2) 2_545 ?
O5 C9 1.372(4) . ?
O5 C6 1.394(3) . ?
O6 C27 1.238(3) . ?
O7 C27 1.246(3) . ?
O7 Sm1 2.3085(19) 2 ?
O8 C34 1.268(3) . ?
O8 Sm1 2.432(2) 1_565 ?
O9 C34 1.248(3) . ?
O9 Sm1 2.533(2) 1_565 ?
O10 C35 1.375(4) . ?
O10 C32 1.396(3) . ?
O11 C14 1.284(3) . ?
O12 C14 1.245(3) . ?
O13 C21 1.264(3) . ?
O13 Sm1 2.497(2) 3 ?
O14 C21 1.258(3) . ?
O14 Sm1 2.462(2) 3 ?
O15 C22 1.374(4) . ?
O15 C19 1.394(3) . ?
O16 H16A 0.8200 . ?
O16 H16C 0.79(4) . ?
O17 H17A 0.8200 . ?
O17 H17B 0.93(4) . ?
O18 H18A 0.8200 . ?
O18 H18C 0.82(4) . ?
O19 C42 1.223(6) . ?
N1 C12 1.324(6) . ?
N1 C13 1.335(5) . ?
N2 C25 1.329(4) . ?
N2 C26 1.344(4) . ?
N3 C38 1.324(5) . ?
N3 C39 1.332(4) . ?
N4 C42 1.326(6) . ?
N4 C41 1.451(6) . ?
N4 C40 1.474(7) . ?
C1 C2 1.503(4) . ?
C2 C7 1.395(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.393(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.398(4) . ?
C4 C8 1.513(4) . ?
C5 C6 1.386(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.382(4) . ?
C7 H7A 0.9300 . ?
C9 C13 1.377(5) . ?
C9 C10 1.381(4) . ?
C10 C11 1.379(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.372(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.492(4) . ?
C15 C16 1.393(4) . ?
C15 C20 1.400(4) . ?
C16 C17 1.398(4) . ?
C16 H16B 0.9300 . ?
C17 C18 1.393(4) . ?
C17 C21 1.506(4) . ?
C18 C19 1.374(4) . ?
C18 H18B 0.9300 . ?
C19 C20 1.378(4) . ?
C20 H20A 0.9300 . ?
C21 Sm1 2.833(3) 3 ?
C22 C26 1.370(4) . ?
C22 C23 1.375(4) . ?
C23 C24 1.373(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.371(5) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.501(4) . ?
C28 C29 1.383(4) . ?
C28 C33 1.393(4) . ?
C29 C30 1.387(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.394(4) . ?
C30 C34 1.491(4) . ?
C31 C32 1.388(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.372(4) . ?
C33 H33A 0.9300 . ?
C34 Sm1 2.854(3) 1_565 ?
C35 C39 1.371(4) . ?
C35 C36 1.371(5) . ?
C36 C37 1.377(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.370(6) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm2 O1 C1 O2 6.8(3) . . . . ?
Sm2 O1 C1 C2 -171.3(2) . . . . ?
Sm1 O2 C1 O1 114.3(4) . . . . ?
Sm2 O2 C1 O1 -6.4(3) . . . . ?
Sm1 O2 C1 C2 -67.7(4) . . . . ?
Sm2 O2 C1 C2 171.6(2) . . . . ?
Sm1 O2 C1 Sm2 120.7(3) . . . . ?
O1 C1 C2 C7 1.5(4) . . . . ?
O2 C1 C2 C7 -176.6(3) . . . . ?
O1 C1 C2 C3 -177.5(3) . . . . ?
O2 C1 C2 C3 4.5(4) . . . . ?
C7 C2 C3 C4 -0.6(4) . . . . ?
C1 C2 C3 C4 178.3(2) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C2 C3 C4 C8 -173.2(3) . . . . ?
C3 C4 C5 C6 -2.0(4) . . . . ?
C8 C4 C5 C6 173.2(3) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
C4 C5 C6 O5 -172.0(3) . . . . ?
C9 O5 C6 C7 110.8(3) . . . . ?
C9 O5 C6 C5 -76.2(4) . . . . ?
C5 C6 C7 C2 0.5(5) . . . . ?
O5 C6 C7 C2 173.4(3) . . . . ?
C3 C2 C7 C6 -0.6(4) . . . . ?
C1 C2 C7 C6 -179.5(3) . . . . ?
Sm2 O3 C8 O4 41.8(7) 2_545 . . . ?
Sm2 O3 C8 C4 -141.1(4) 2_545 . . . ?
Sm1 O4 C8 O3 14.3(4) 2_545 . . . ?
Sm1 O4 C8 C4 -162.83(18) 2_545 . . . ?
C3 C4 C8 O3 -13.9(4) . . . . ?
C5 C4 C8 O3 171.0(3) . . . . ?
C3 C4 C8 O4 163.3(3) . . . . ?
C5 C4 C8 O4 -11.8(4) . . . . ?
C6 O5 C9 C13 -8.4(5) . . . . ?
C6 O5 C9 C10 173.1(3) . . . . ?
O5 C9 C10 C11 178.6(3) . . . . ?
C13 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C13 N1 C12 C11 0.2(7) . . . . ?
C10 C11 C12 N1 -0.2(7) . . . . ?
C12 N1 C13 C9 -0.1(6) . . . . ?
O5 C9 C13 N1 -178.4(3) . . . . ?
C10 C9 C13 N1 0.0(6) . . . . ?
Sm2 O12 C14 O11 -17.6(3) . . . . ?
Sm2 O12 C14 C15 156.2(2) . . . . ?
Sm1 O11 C14 O12 -87.8(3) . . . . ?
Sm2 O11 C14 O12 15.9(3) . . . . ?
Sm1 O11 C14 C15 98.4(3) . . . . ?
Sm2 O11 C14 C15 -157.9(2) . . . . ?
Sm1 O11 C14 Sm2 -103.7(2) . . . . ?
O12 C14 C15 C16 150.8(3) . . . . ?
O11 C14 C15 C16 -35.3(4) . . . . ?
Sm2 C14 C15 C16 -137.6(5) . . . . ?
O12 C14 C15 C20 -32.3(4) . . . . ?
O11 C14 C15 C20 141.7(3) . . . . ?
Sm2 C14 C15 C20 39.4(7) . . . . ?
C20 C15 C16 C17 0.8(4) . . . . ?
C14 C15 C16 C17 177.7(3) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C15 C16 C17 C21 -178.3(3) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C21 C17 C18 C19 177.2(3) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C17 C18 C19 O15 -172.3(3) . . . . ?
C22 O15 C19 C18 -61.4(4) . . . . ?
C22 O15 C19 C20 124.5(3) . . . . ?
C18 C19 C20 C15 -2.4(5) . . . . ?
O15 C19 C20 C15 171.8(3) . . . . ?
C16 C15 C20 C19 1.2(4) . . . . ?
C14 C15 C20 C19 -175.8(3) . . . . ?
Sm1 O14 C21 O13 -9.8(3) 3 . . . ?
Sm1 O14 C21 C17 167.9(2) 3 . . . ?
Sm1 O13 C21 O14 9.7(3) 3 . . . ?
Sm1 O13 C21 C17 -168.1(2) 3 . . . ?
C18 C17 C21 O14 -174.8(3) . . . . ?
C16 C17 C21 O14 1.8(4) . . . . ?
C18 C17 C21 O13 3.1(4) . . . . ?
C16 C17 C21 O13 179.7(3) . . . . ?
C18 C17 C21 Sm1 -83.9(11) . . . 3 ?
C16 C17 C21 Sm1 92.7(11) . . . 3 ?
C19 O15 C22 C26 -10.8(5) . . . . ?
C19 O15 C22 C23 172.4(3) . . . . ?
C26 C22 C23 C24 2.0(5) . . . . ?
O15 C22 C23 C24 178.9(3) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
C26 N2 C25 C24 1.5(5) . . . . ?
C23 C24 C25 N2 -2.6(6) . . . . ?
C25 N2 C26 C22 1.5(5) . . . . ?
C23 C22 C26 N2 -3.3(5) . . . . ?
O15 C22 C26 N2 -179.9(3) . . . . ?
Sm2 O6 C27 O7 15.3(15) . . . . ?
Sm2 O6 C27 C28 -164.0(11) . . . . ?
Sm1 O7 C27 O6 37.6(10) 2 . . . ?
Sm1 O7 C27 C28 -143.1(7) 2 . . . ?
O6 C27 C28 C29 162.7(3) . . . . ?
O7 C27 C28 C29 -16.6(4) . . . . ?
O6 C27 C28 C33 -17.3(4) . . . . ?
O7 C27 C28 C33 163.3(3) . . . . ?
C33 C28 C29 C30 -0.8(5) . . . . ?
C27 C28 C29 C30 179.2(3) . . . . ?
C28 C29 C30 C31 -2.5(5) . . . . ?
C28 C29 C30 C34 175.0(3) . . . . ?
C29 C30 C31 C32 3.8(5) . . . . ?
C34 C30 C31 C32 -173.7(3) . . . . ?
C30 C31 C32 C33 -1.9(6) . . . . ?
C30 C31 C32 O10 -179.0(3) . . . . ?
C35 O10 C32 C33 137.7(3) . . . . ?
C35 O10 C32 C31 -45.1(5) . . . . ?
C31 C32 C33 C28 -1.3(5) . . . . ?
O10 C32 C33 C28 175.9(3) . . . . ?
C29 C28 C33 C32 2.7(5) . . . . ?
C27 C28 C33 C32 -177.3(3) . . . . ?
Sm1 O9 C34 O8 -1.5(3) 1_565 . . . ?
Sm1 O9 C34 C30 177.5(3) 1_565 . . . ?
Sm1 O8 C34 O9 1.5(3) 1_565 . . . ?
Sm1 O8 C34 C30 -177.4(2) 1_565 . . . ?
C29 C30 C34 O9 173.5(3) . . . . ?
C31 C30 C34 O9 -9.0(5) . . . . ?
C29 C30 C34 O8 -7.6(4) . . . . ?
C31 C30 C34 O8 169.9(3) . . . . ?
C32 O10 C35 C39 153.2(3) . . . . ?
C32 O10 C35 C36 -29.5(5) . . . . ?
C39 C35 C36 C37 -2.7(5) . . . . ?
O10 C35 C36 C37 -179.9(3) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C39 N3 C38 C37 -3.2(6) . . . . ?
C36 C37 C38 N3 2.5(6) . . . . ?
C38 N3 C39 C35 0.9(5) . . . . ?
C36 C35 C39 N3 2.0(5) . . . . ?
O10 C35 C39 N3 179.5(3) . . . . ?
C41 N4 C42 O19 1.6(10) . . . . ?
C40 N4 C42 O19 -177.6(6) . . . . ?
