#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:08:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180530 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/99/7219965.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_7219965
loop_
_publ_author_name
'Husain, Ahmad'
'Oliver, Clive L.'
_publ_section_title
;
 Novel mixed 1D--2D lanthanide coordination polymers based on
 p-sulfonatocalix[4]arene and 4,4′-bipyridine-N,N′-dioxide
 where p-sulfonatocalix[4]arene acts as a guest
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              3023
_journal_paper_doi               10.1039/C5CE00153F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C48 H53 N5 O32 S4 Sm2, C20 H20 N6 O12 Sm, C10 H8 N2 O2, 12(H2 O), N O3'
_chemical_formula_sum            'C78 H105 N14 O61 S4 Sm3'
_chemical_formula_weight         2793.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-03-16 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                116.848(2)
_cell_angle_beta                 91.344(2)
_cell_angle_gamma                90.928(2)
_cell_formula_units_Z            2
_cell_length_a                   15.9282(12)
_cell_length_b                   18.6918(15)
_cell_length_c                   19.2219(15)
_cell_measurement_reflns_used    9603
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.18
_cell_volume                     5102.3(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39868
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.188
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       block
_exptl_crystal_F_000             2794
_exptl_crystal_recrystallization_method
'Crsytal were obtained from evaporating the solution at room temperature'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1522
_refine_ls_number_reflns         39868
_refine_ls_number_restraints     1338
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0509P)²+16.6018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                36891
_reflns_number_total             39868
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00153f2.cif
_cod_data_source_block           smcalix
_cod_depositor_comments
'Adding full bibliography for 7219964--7219965.cif.'
_cod_database_code               7219965
#BEGIN Tags that were not found in dictionaries:
_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_max   0.702
_shelx_estimated_absorpt_t_min   0.421
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.654(2) 0.1989(16) 0.1467(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups, All O(H,H,H,H,H,H,H,H,H) groups
3. Restrained distances
 N14-O49A
 1.23 with sigma of 0.01
 N14-O49B
 1.23 with sigma of 0.01
 H5B-O5 = H5A-O5
 0.83 with sigma of 0.01
 O6-H6A = O6-H6B
 0.83 with sigma of 0.01
 H14A-O14 = H14B-O14
 0.83 with sigma of 0.01
 H15A-O15 = H15B-O15
 0.83 with sigma of 0.01
 H16B-O16 = H16A-O16
 0.83 with sigma of 0.01
 H17A-O17 = H17B-O17
 0.83 with sigma of 0.01
 H18A-O18 = H18B-O18
 0.83 with sigma of 0.01
 H40B-O40 = H40A-O40
 0.83 with sigma of 0.01
 H41A-O41 = H41B-O41
 0.83 with sigma of 0.01
 H42A-O42 = H42B-O42
 0.83 with sigma of 0.01
 H43B-O43 = H43A-O43
 0.83 with sigma of 0.01
 H50B-O50 = H50A-O50
 0.83 with sigma of 0.01
 H51A-O51 = H51B-O51
 0.83 with sigma of 0.01
 H53B-O53 = H53A-O53
 0.83 with sigma of 0.01
 H54B-O54 = H54A-O54
 0.83 with sigma of 0.01
 H56A-O56 = H56B-O56
 0.83 with sigma of 0.01
 H57D-O57 = H57C-O57
 0.83 with sigma of 0.01
 H5A-H5B
 1.35 with sigma of 0.02
 H6A-H6B
 1.35 with sigma of 0.02
 H14A-H14B
 1.35 with sigma of 0.02
 H15A-H15B
 1.35 with sigma of 0.02
 H16B-H16A
 1.35 with sigma of 0.02
 H17A-H17B
 1.35 with sigma of 0.02
 H18A-H18B
 1.35 with sigma of 0.02
 H40B-H40A
 1.35 with sigma of 0.02
 H41B-H41A
 1.35 with sigma of 0.02
 H42A-H42B
 1.35 with sigma of 0.02
 H43A-H43B
 1.35 with sigma of 0.02
 H50A-H50B
 1.35 with sigma of 0.02
 H51A-H51B
 1.35 with sigma of 0.02
 H53B-H53A
 1.35 with sigma of 0.02
 H54B-H54A
 1.35 with sigma of 0.02
 H56A-H56B
 1.35 with sigma of 0.02
 H57D-H57C
 1.35 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
6. Others
 Sof(O55B)=Sof(O49B)=Sof(O58B)=Sof(O61B)=1-FVAR(1)
 Sof(O55A)=Sof(O49A)=Sof(O61A)=Sof(O58A)=FVAR(1)
7.a Free rotating group:
 O54(H54A,H54B), O50(H50A,H50B)
7.b Rotating group:
 O6(H6A,H6B), O43(H43A,H43B), O40(H40A,H40B), O15(H15A,H15B), O41(H41A,H41B),
 O17(H17A,H17B), O5(H5A,H5B), O14(H14A), O16(H16A,H16B), O18(H18A,H18B),
 O42(H42A,H42B)
7.c Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C57(H57A,H57B), C64(H64A,H64B), C78(H78A,H78B)
7.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C51(H51), C66(H66), C29(H29), C73(H73), C16(H16), C47(H47), C32(H32A),
  C26(H26), C19(H19), C15(H15), C53(H53), C24(H24), C37(H37), C7(H7), C59(H59),
 C10(H10), C5(H5), C14(H14), C22(H22), C30(H30), C41(H41), C31(H31), C4(H4),
 C25(H25), C50(H50), C35(H35A), C44(H44), C20(H20), C49(H49), C17(H17), C6(H6),
 C42(H42), C61(H61), C12(H12), C34(H34A), C27(H27), C36(H36), C1(H1), C11(H11),
 C68(H68), C21(H21), C2(H2), C45(H45), C75(H75), C46(H46), C40(H40), C39(H39)
7.e Idealised tetrahedral OH refined as rotating group:
 O35(H35), O32(H32), O34(H34)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Sm2 Sm 1.10871(2) 0.39143(2) 0.27801(2) 0.01321(6) Uani 1 1 d . U . . .
Sm3 Sm 0.37236(2) 0.40116(2) 0.62850(2) 0.01502(6) Uani 1 1 d . U . . .
Sm1 Sm 0.75475(2) 0.15776(2) -0.18043(2) 0.01482(6) Uani 1 1 d . U . . .
S1 S 0.52882(8) 0.25652(8) 0.62391(7) 0.0212(3) Uani 1 1 d . U . . .
S2 S 0.96909(8) 0.25482(8) 0.11286(7) 0.0178(2) Uani 1 1 d . U . . .
S4 S 1.01651(8) 0.32373(8) 0.53473(7) 0.0216(3) Uani 1 1 d . U . . .
S3 S 0.48439(9) 0.30075(10) 0.21964(10) 0.0335(3) Uani 1 1 d . U . . .
O20 O 0.9935(2) 0.3275(2) 0.1846(2) 0.0207(7) Uani 1 1 d . U . . .
O6 O 0.8757(2) 0.2308(3) -0.0882(2) 0.0261(8) Uani 1 1 d D U . . .
H6A H 0.9232 0.2204 -0.1135 0.039 Uiso 1 1 d DGR . . . .
H6B H 0.8796 0.2154 -0.0511 0.039 Uiso 1 1 d DGR . . . .
O43 O 0.4822(2) 0.4876(2) 0.7222(2) 0.0234(8) Uani 1 1 d D U . . .
H43A H 0.4810 0.5370 0.7265 0.035 Uiso 1 1 d DGR . . . .
H43B H 0.5328 0.4681 0.7065 0.035 Uiso 1 1 d DGR . . . .
O33 O 0.8073(2) 0.0181(2) 0.1942(2) 0.0242(8) Uani 1 1 d . U . . .
O21 O 1.0429(2) 0.2153(2) 0.0703(2) 0.0237(8) Uani 1 1 d . U . . .
O4 O 0.7218(2) 0.0414(2) -0.3064(2) 0.0209(7) Uani 1 1 d . U . . .
O40 O 0.2196(2) 0.4107(2) 0.6438(2) 0.0246(8) Uani 1 1 d D U . . .
H40A H 0.1950 0.4137 0.6036 0.037 Uiso 1 1 d DGR . . . .
H40B H 0.2081 0.4540 0.6869 0.037 Uiso 1 1 d DGR . . . .
O15 O 1.2652(2) 0.3974(2) 0.2801(2) 0.0207(7) Uani 1 1 d D U . . .
H15A H 1.2857 0.3726 0.3061 0.031 Uiso 1 1 d DGR . . . .
H15B H 1.2834 0.4478 0.3030 0.031 Uiso 1 1 d DGR . . . .
O41 O 0.3408(2) 0.5405(2) 0.6690(2) 0.0266(8) Uani 1 1 d D U . . .
H41A H 0.3885 0.5713 0.6794 0.040 Uiso 1 1 d DGR . . . .
H41B H 0.3106 0.5604 0.7129 0.040 Uiso 1 1 d DGR . . . .
O31 O 1.1019(2) 0.3212(2) 0.5064(2) 0.0264(9) Uani 1 1 d . U . . .
O37 O 0.3818(2) 0.2845(2) 0.4845(2) 0.0261(8) Uani 1 1 d . U . . .
O36 O 0.4522(2) 0.4455(2) 0.5539(2) 0.0228(8) Uani 1 1 d . U . . .
O17 O 1.1535(2) 0.2574(2) 0.1936(2) 0.0286(9) Uani 1 1 d D U . . .
H17A H 1.2082 0.2578 0.1875 0.043 Uiso 1 1 d DGR . . . .
H17B H 1.1277 0.2396 0.1474 0.043 Uiso 1 1 d DGR . . . .
O5 O 0.6338(2) 0.2245(3) -0.2080(2) 0.0282(9) Uani 1 1 d D U . . .
H5A H 0.5872 0.2133 -0.1902 0.042 Uiso 1 1 d DGR . . . .
H5B H 0.6270 0.2075 -0.2589 0.042 Uiso 1 1 d DGR . . . .
O26 O 0.4598(3) 0.2076(2) 0.6300(2) 0.0308(9) Uani 1 1 d . U . . .
O10 O 0.7726(2) 0.1900(2) -0.3008(2) 0.0272(8) Uani 1 1 d . U . . .
O14 O 1.1519(2) 0.5212(2) 0.3792(2) 0.0230(8) Uani 1 1 d D U . . .
H14A H 1.1095 0.5436 0.4101 0.034 Uiso 1 1 d DGR . . . .
O39 O 0.3242(3) 0.2936(3) 0.3853(2) 0.0329(10) Uani 1 1 d . U . . .
O16 O 1.1648(2) 0.3414(3) 0.3676(2) 0.0265(9) Uani 1 1 d D U . . .
H16A H 1.2023 0.3050 0.3441 0.040 Uiso 1 1 d DGR . . . .
H16B H 1.1237 0.3197 0.3821 0.040 Uiso 1 1 d DGR . . . .
O28 O 0.5915(3) 0.2803(2) 0.6869(2) 0.0288(9) Uani 1 1 d . U . . .
O3 O 0.6216(2) 0.1029(3) -0.1663(2) 0.0254(8) Uani 1 1 d . U . . .
N3 N 0.9186(3) 0.0869(3) -0.3119(2) 0.0206(9) Uani 1 1 d . U . . .
C69 C 0.5740(3) 0.1171(3) 0.3974(3) 0.0168(10) Uani 1 1 d . U . . .
O27 O 0.4959(2) 0.3261(2) 0.6172(2) 0.0228(8) Uani 1 1 d . U . . .
O45 O 0.6463(2) 0.4967(3) -0.2523(2) 0.0291(9) Uani 1 1 d . U . . .
O18 O 1.0071(2) 0.4931(2) 0.2857(2) 0.0252(8) Uani 1 1 d D U . . .
H18A H 0.9983 0.5264 0.3350 0.038 Uiso 1 1 d DGR . . . .
H18B H 0.9588 0.4692 0.2627 0.038 Uiso 1 1 d DGR . . . .
O13 O 1.1491(2) 0.4280(3) 0.1811(2) 0.0247(8) Uani 1 1 d . U . . .
O7 O 0.6963(3) 0.2757(3) -0.0591(2) 0.0286(9) Uani 1 1 d . U . . .
N4 N 0.6606(3) 0.0295(3) -0.3595(2) 0.0179(8) Uani 1 1 d . U . . .
O38 O 0.2873(2) 0.3714(2) 0.5036(2) 0.0224(8) Uani 1 1 d . U . . .
O19 O 1.0105(2) 0.3710(3) 0.3538(2) 0.0270(9) Uani 1 1 d . U . . .
O8 O 0.7374(3) 0.1800(2) -0.0340(2) 0.0276(8) Uani 1 1 d . U . . .
O2 O 0.8920(2) 0.1201(3) -0.2393(2) 0.0259(9) Uani 1 1 d . U . . .
C52 C 0.9188(3) 0.1882(3) 0.1418(3) 0.0169(9) Uani 1 1 d . U . . .
O11 O 0.8114(3) 0.2855(2) -0.1878(2) 0.0285(9) Uani 1 1 d . U . . .
O1 O 0.7906(2) 0.0403(2) -0.1653(2) 0.0234(8) Uani 1 1 d . U . . .
O42 O 0.3102(3) 0.2686(3) 0.6120(2) 0.0312(9) Uani 1 1 d D U . . .
H42A H 0.2688 0.2461 0.6247 0.047 Uiso 1 1 d DGR . . . .
H42B H 0.3516 0.2325 0.6087 0.047 Uiso 1 1 d DGR . . . .
C3 C 0.5192(3) 0.0157(3) -0.0252(3) 0.0171(10) Uani 1 1 d . U . . .
C62 C 0.8594(3) 0.1290(3) 0.4494(3) 0.0194(10) Uani 1 1 d . U . . .
C9 C 0.9864(3) 0.0512(3) -0.0645(3) 0.0194(10) Uani 1 1 d . U . . .
H9 H 1.0410 0.0749 -0.0587 0.023 Uiso 1 1 calc R . . . .
O22 O 0.9079(2) 0.2725(2) 0.0659(2) 0.0244(8) Uani 1 1 d . U . . .
C51 C 0.9629(3) 0.1599(3) 0.1872(3) 0.0172(9) Uani 1 1 d . U . . .
H51 H 1.0191 0.1783 0.2044 0.021 Uiso 1 1 calc R . . . .
C54 C 0.7975(3) 0.1057(3) 0.1342(3) 0.0185(10) Uani 1 1 d . U . . .
O44 O 0.3422(2) 0.4216(3) 0.7567(2) 0.0331(10) Uani 1 1 d . U . . .
O35 O 0.6890(3) 0.0333(3) 0.3394(2) 0.0390(11) Uani 1 1 d . U . . .
H35 H 0.6524 0.0145 0.3030 0.059 Uiso 1 1 calc GR . . . .
C55 C 0.8424(3) 0.0760(3) 0.1791(3) 0.0169(10) Uani 1 1 d . U . . .
N9 N 0.5301(3) 0.4318(3) 0.5280(2) 0.0196(9) Uani 1 1 d . U . . .
C28 C 0.7719(3) 0.3995(3) 0.4327(3) 0.0188(10) Uani 1 1 d . U . . .
N6 N 0.8037(3) 0.2601(3) -0.2609(3) 0.0241(10) Uani 1 1 d . U . . .
C66 C 0.6633(3) 0.1760(3) 0.5413(3) 0.0196(10) Uani 1 1 d . U . . .
H66 H 0.6933 0.1975 0.5901 0.024 Uiso 1 1 calc R . . . .
C56 C 0.9251(3) 0.1047(3) 0.2073(3) 0.0170(10) Uani 1 1 d . U . . .
O24 O 0.3967(3) 0.2814(3) 0.2112(4) 0.0515(13) Uani 1 1 d . U . . .
N8 N 0.9307(3) 0.3815(3) 0.3744(2) 0.0203(9) Uani 1 1 d . U . . .
O12 O 0.8264(3) 0.3014(3) -0.2924(3) 0.0412(11) Uani 1 1 d . U . . .
C71 C 0.5254(3) 0.0845(3) 0.3191(3) 0.0206(10) Uani 1 1 d . U . . .
H71A H 0.5312 0.0256 0.2917 0.025 Uiso 1 1 calc R . . . .
H71B H 0.4651 0.0951 0.3293 0.025 Uiso 1 1 calc R . . . .
O46 O 0.8609(3) 0.5022(3) 0.2232(2) 0.0359(11) Uani 1 1 d . U . . .
N1 N 0.5901(3) 0.0743(3) -0.1202(2) 0.0199(9) Uani 1 1 d . U . . .
N11 N 0.6673(3) 0.5019(3) -0.1820(3) 0.0243(10) Uani 1 1 d . U . . .
C57 C 0.9736(3) 0.0761(3) 0.2590(3) 0.0175(10) Uani 1 1 d . U . . .
H57A H 0.9630 0.0177 0.2392 0.021 Uiso 1 1 calc R . . . .
H57B H 1.0345 0.0852 0.2560 0.021 Uiso 1 1 calc R . . . .
O32 O 0.8524(3) 0.0128(3) 0.3261(2) 0.0398(11) Uani 1 1 d . U . . .
H32 H 0.8315 0.0118 0.2851 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.9822(3) 0.0184(3) -0.4606(3) 0.0188(10) Uani 1 1 d . U . . .
N7 N 1.1052(3) 0.4481(3) 0.1333(3) 0.0213(9) Uani 1 1 d . U . . .
O30 O 1.0164(3) 0.3318(3) 0.6134(2) 0.0397(11) Uani 1 1 d . U . . .
O29 O 0.9692(2) 0.3870(2) 0.5285(2) 0.0323(9) Uani 1 1 d . U . . .
C29 C 0.8007(3) 0.3244(3) 0.3818(3) 0.0252(11) Uani 1 1 d . U . . .
H29 H 0.7653 0.2781 0.3671 0.030 Uiso 1 1 calc R . . . .
C18 C 0.5341(3) 0.0053(3) -0.4711(3) 0.0176(10) Uani 1 1 d . U . . .
C73 C 0.5146(3) 0.1859(3) 0.2676(3) 0.0215(11) Uani 1 1 d . U . . .
H73 H 0.4718 0.2105 0.3038 0.026 Uiso 1 1 calc R . . . .
C16 C 0.6764(3) -0.0123(3) -0.4362(3) 0.0212(10) Uani 1 1 d . U . . .
H16 H 0.7304 -0.0334 -0.4518 0.025 Uiso 1 1 calc R . . . .
C67 C 0.5810(3) 0.1981(3) 0.5372(3) 0.0206(10) Uani 1 1 d . U . . .
C63 C 0.8857(3) 0.0861(3) 0.3718(3) 0.0202(10) Uani 1 1 d . U . . .
N2 N 0.8483(3) 0.0297(3) -0.1198(2) 0.0184(9) Uani 1 1 d . U . . .
C65 C 0.7015(3) 0.1230(3) 0.4747(3) 0.0200(10) Uani 1 1 d . U . . .
C72 C 0.5530(3) 0.1193(3) 0.2653(3) 0.0196(10) Uani 1 1 d . U . . .
C47 C 0.7754(3) 0.5800(4) 0.0983(3) 0.0258(11) Uani 1 1 d . U . . .
H47 H 0.7573 0.6298 0.1019 0.031 Uiso 1 1 calc R . . . .
C32 C 0.6704(3) 0.4782(3) 0.5351(3) 0.0191(10) Uani 1 1 d . U . . .
H32A H 0.7131 0.5182 0.5611 0.023 Uiso 1 1 calc R . . . .
C76 C 0.6407(3) 0.1153(3) 0.1610(3) 0.0197(10) Uani 1 1 d . U . . .
C26 C 0.9047(3) 0.4555(3) 0.4204(3) 0.0223(11) Uani 1 1 d . U . . .
H26 H 0.9410 0.5008 0.4328 0.027 Uiso 1 1 calc R . . . .
N5 N 0.7079(3) 0.2489(3) -0.0098(3) 0.0260(10) Uani 1 1 d . U . . .
C19 C 0.5203(3) 0.0457(3) -0.3918(3) 0.0212(10) Uani 1 1 d . U . . .
H19 H 0.4665 0.0664 -0.3748 0.025 Uiso 1 1 calc R . . . .
C15 C 0.9615(4) 0.1337(4) -0.3366(3) 0.0269(12) Uani 1 1 d . U . . .
H15 H 0.9693 0.1896 -0.3036 0.032 Uiso 1 1 calc R . . . .
O9 O 0.6890(3) 0.2895(3) 0.0592(2) 0.0412(11) Uani 1 1 d . U . . .
C8 C 0.9680(3) 0.0059(3) -0.0253(3) 0.0176(10) Uani 1 1 d . U . . .
C74 C 0.5380(3) 0.2175(3) 0.2173(3) 0.0227(11) Uani 1 1 d . U . . .
C53 C 0.8368(3) 0.1616(3) 0.1161(3) 0.0182(10) Uani 1 1 d . U . . .
H53 H 0.8071 0.1819 0.0857 0.022 Uiso 1 1 calc R . . . .
O34 O 0.6464(3) 0.0129(3) 0.2017(3) 0.0455(13) Uani 1 1 d . U . . .
H34 H 0.6949 0.0081 0.1841 0.068 Uiso 1 1 calc GR . . . .
C70 C 0.6559(3) 0.0915(3) 0.4029(3) 0.0212(10) Uani 1 1 d . U . . .
C24 C 1.0376(3) 0.4097(3) 0.0099(3) 0.0230(11) Uani 1 1 d . U . . .
H24 H 1.0193 0.3684 -0.0396 0.028 Uiso 1 1 calc R . . . .
C48 C 0.7678(3) 0.5102(3) 0.0272(3) 0.0218(11) Uani 1 1 d . U . . .
C37 C 0.4387(4) 0.5447(4) 0.9442(4) 0.0378(15) Uani 1 1 d . U . . .
H37 H 0.4423 0.5999 0.9808 0.045 Uiso 1 1 calc R . . . .
C7 C 0.8872(3) -0.0285(3) -0.0372(3) 0.0228(11) Uani 1 1 d . U . . .
H7 H 0.8723 -0.0612 -0.0130 0.027 Uiso 1 1 calc R . . . .
C59 C 0.9886(3) 0.1910(3) 0.3949(3) 0.0180(10) Uani 1 1 d . U . . .
H59 H 1.0322 0.2130 0.3770 0.022 Uiso 1 1 calc R . . . .
C10 C 0.9265(3) 0.0621(3) -0.1114(3) 0.0203(10) Uani 1 1 d . U . . .
H10 H 0.9403 0.0926 -0.1380 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6059(3) -0.0008(3) -0.1324(3) 0.0223(11) Uani 1 1 d . U . . .
H5 H 0.6409 -0.0334 -0.1735 0.027 Uiso 1 1 calc R . . . .
N12 N 0.8350(3) 0.5066(3) 0.1587(3) 0.0264(10) Uani 1 1 d . U . . .
C14 C 0.9939(3) 0.0993(4) -0.4102(3) 0.0253(12) Uani 1 1 d . U . . .
H14 H 1.0252 0.1322 -0.4269 0.030 Uiso 1 1 calc R . . . .
C23 C 1.0218(3) 0.4890(3) 0.0284(3) 0.0182(10) Uani 1 1 d . U . . .
C60 C 0.9654(3) 0.2312(3) 0.4722(3) 0.0185(10) Uani 1 1 d . U . . .
C58 C 0.9488(3) 0.1190(3) 0.3436(3) 0.0160(9) Uani 1 1 d . U . . .
C22 C 1.0496(4) 0.5471(4) 0.1025(3) 0.0254(11) Uani 1 1 d . U . . .
H22 H 1.0399 0.6021 0.1179 0.031 Uiso 1 1 calc R . . . .
C30 C 0.8797(3) 0.3167(4) 0.3528(3) 0.0257(11) Uani 1 1 d . U . . .
H30 H 0.8982 0.2654 0.3173 0.031 Uiso 1 1 calc R . . . .
C41 C 0.6853(4) 0.5738(4) -0.1211(3) 0.0287(12) Uani 1 1 d . U . . .
H41 H 0.6773 0.6213 -0.1265 0.034 Uiso 1 1 calc R . . . .
N10 N 0.3888(3) 0.4440(3) 0.8217(3) 0.0297(11) Uani 1 1 d . U . . .
C31 C 0.5910(3) 0.4882(3) 0.5642(3) 0.0198(10) Uani 1 1 d . U . . .
H31 H 0.5792 0.5353 0.6103 0.024 Uiso 1 1 calc R . . . .
C4 C 0.5716(3) -0.0301(3) -0.0856(3) 0.0224(11) Uani 1 1 d . U . . .
H4 H 0.5837 -0.0831 -0.0944 0.027 Uiso 1 1 calc R . . . .
C33 C 0.6883(3) 0.4096(3) 0.4674(3) 0.0194(10) Uani 1 1 d . U . . .
C25 C 1.0795(3) 0.3897(3) 0.0620(3) 0.0232(11) Uani 1 1 d . U . . .
H25 H 1.0902 0.3352 0.0481 0.028 Uiso 1 1 calc R . . . .
N13 N 0.3310(3) 0.3159(3) 0.4565(3) 0.0204(9) Uani 1 1 d . U . . .
C64 C 0.7895(3) 0.0949(4) 0.4804(3) 0.0229(11) Uani 1 1 d . U . . .
H64A H 0.7891 0.0357 0.4512 0.027 Uiso 1 1 calc R . . . .
H64B H 0.8032 0.1097 0.5358 0.027 Uiso 1 1 calc R . . . .
C50 C 0.8343(4) 0.4391(4) 0.0901(3) 0.0287(12) Uani 1 1 d . U . . .
H50 H 0.8569 0.3913 0.0876 0.034 Uiso 1 1 calc R . . . .
C35 C 0.5460(4) 0.3642(4) 0.4636(4) 0.0335(14) Uani 1 1 d . U . . .
H35A H 0.5025 0.3246 0.4392 0.040 Uiso 1 1 calc R . . . .
C77 C 0.6146(3) 0.0822(3) 0.2093(3) 0.0216(11) Uani 1 1 d . U . . .
C78 C 0.7086(3) 0.0759(3) 0.1022(3) 0.0210(11) Uani 1 1 d . U . . .
H78A H 0.7047 0.0172 0.0840 0.025 Uiso 1 1 calc R . . . .
H78B H 0.6978 0.0858 0.0564 0.025 Uiso 1 1 calc R . . . .
C44 C 0.6998(4) 0.4363(3) -0.1059(3) 0.0259(11) Uani 1 1 d . U . . .
H44 H 0.7017 0.3881 -0.1008 0.031 Uiso 1 1 calc R . . . .
C43 C 0.7269(3) 0.5091(3) -0.0433(3) 0.0227(11) Uani 1 1 d . U . . .
C20 C 0.5830(3) 0.0565(3) -0.3368(3) 0.0215(11) Uani 1 1 d . U . . .
H20 H 0.5715 0.0831 -0.2829 0.026 Uiso 1 1 calc R . . . .
C49 C 0.8011(3) 0.4402(3) 0.0245(3) 0.0234(11) Uani 1 1 d . U . . .
H49 H 0.8006 0.3927 -0.0237 0.028 Uiso 1 1 calc R . . . .
C17 C 0.6141(3) -0.0244(3) -0.4919(3) 0.0233(11) Uani 1 1 d . U . . .
H17 H 0.6260 -0.0538 -0.5455 0.028 Uiso 1 1 calc R . . . .
C6 C 0.8285(3) -0.0153(3) -0.0842(3) 0.0230(11) Uani 1 1 d . U . . .
H6 H 0.7735 -0.0385 -0.0913 0.028 Uiso 1 1 calc R . . . .
C42 C 0.7149(4) 0.5792(4) -0.0515(3) 0.0278(12) Uani 1 1 d . U . . .
H42 H 0.7273 0.6303 -0.0088 0.033 Uiso 1 1 calc R . . . .
C61 C 0.9003(3) 0.2013(3) 0.4989(3) 0.0190(10) Uani 1 1 d . U . . .
H61 H 0.8835 0.2302 0.5512 0.023 Uiso 1 1 calc R . . . .
C12 C 0.9357(3) -0.0269(4) -0.4333(3) 0.0234(11) Uani 1 1 d . U . . .
H12 H 0.9254 -0.0825 -0.4659 0.028 Uiso 1 1 calc R . . . .
C34 C 0.6242(4) 0.3518(4) 0.4329(4) 0.0342(14) Uani 1 1 d . U . . .
H34A H 0.6347 0.3034 0.3877 0.041 Uiso 1 1 calc R . . . .
C38 C 0.4772(3) 0.4886(4) 0.9619(3) 0.0319(14) Uani 1 1 d . U . . .
C27 C 0.8253(3) 0.4661(3) 0.4498(3) 0.0206(10) Uani 1 1 d . U . . .
H27 H 0.8067 0.5186 0.4819 0.025 Uiso 1 1 calc R . . . .
C36 C 0.3952(4) 0.5211(4) 0.8738(4) 0.0370(15) Uani 1 1 d . U . . .
H36 H 0.3695 0.5603 0.8624 0.044 Uiso 1 1 calc R . . . .
C1 C 0.5411(4) 0.1210(4) -0.0629(4) 0.0338(14) Uani 1 1 d . U . . .
H1 H 0.5312 0.1742 -0.0546 0.041 Uiso 1 1 calc R . . . .
C11 C 0.9042(3) 0.0087(4) -0.3586(3) 0.0240(11) Uani 1 1 d . U . . .
H11 H 0.8723 -0.0227 -0.3407 0.029 Uiso 1 1 calc R . . . .
C68 C 0.5374(3) 0.1698(3) 0.4653(3) 0.0206(10) Uani 1 1 d . U . . .
H68 H 0.4821 0.1870 0.4632 0.025 Uiso 1 1 calc R . . . .
C21 C 1.0906(3) 0.5252(3) 0.1530(3) 0.0236(11) Uani 1 1 d . U . . .
H21 H 1.1090 0.5655 0.2030 0.028 Uiso 1 1 calc R . . . .
C2 C 0.5046(4) 0.0926(4) -0.0154(4) 0.0330(14) Uani 1 1 d . U . . .
H2 H 0.4690 0.1262 0.0245 0.040 Uiso 1 1 calc R . . . .
O23 O 0.5196(4) 0.3207(5) 0.1629(5) 0.096(3) Uani 1 1 d . U . . .
C45 C 0.6706(4) 0.4343(4) -0.1744(3) 0.0280(12) Uani 1 1 d . U . . .
H45 H 0.6527 0.3847 -0.2167 0.034 Uiso 1 1 calc R . . . .
O25 O 0.5041(3) 0.3671(3) 0.2977(4) 0.0659(17) Uani 1 1 d . U . . .
C75 C 0.6020(3) 0.1838(3) 0.1662(3) 0.0207(10) Uani 1 1 d . U . . .
H75 H 0.6198 0.2075 0.1342 0.025 Uiso 1 1 calc R . . . .
C46 C 0.8093(3) 0.5759(4) 0.1628(3) 0.0274(12) Uani 1 1 d . U . . .
H46 H 0.8146 0.6232 0.2110 0.033 Uiso 1 1 calc R . . . .
C40 C 0.4260(4) 0.3882(5) 0.8361(4) 0.0433(17) Uani 1 1 d . U . . .
H40 H 0.4216 0.3334 0.7984 0.052 Uiso 1 1 calc R . . . .
C39 C 0.4710(5) 0.4098(5) 0.9056(4) 0.0476(18) Uani 1 1 d . U . . .
H39 H 0.4980 0.3697 0.9146 0.057 Uiso 1 1 calc R . . . .
O53 O 0.2780(3) 0.1726(3) 0.2096(3) 0.0344(10) Uani 1 1 d D U . . .
O51 O 0.2068(3) 0.1840(3) 0.4652(3) 0.0384(10) Uani 1 1 d D U . . .
O54 O 0.2661(3) 0.6237(3) 0.3744(3) 0.0413(11) Uani 1 1 d D U . . .
H54A H 0.2495 0.6594 0.3602 0.062 Uiso 1 1 d DG . . . .
H54B H 0.2968 0.5890 0.3384 0.062 Uiso 1 1 d DG . . . .
O56 O 0.2309(4) 0.6308(4) 0.7764(3) 0.0523(13) Uani 1 1 d D U . . .
O57 O 0.1456(4) 0.2574(4) 0.6716(3) 0.0542(14) Uani 1 1 d D U . . .
O47 O 0.9403(4) 0.7816(4) 0.1097(3) 0.0623(16) Uani 1 1 d . U . . .
N14 N 0.9182(5) 0.7718(5) 0.1661(4) 0.068(2) Uani 1 1 d D U . . .
O48 O 0.9558(6) 0.7250(4) 0.1817(4) 0.098(3) Uani 1 1 d . U . . .
O50 O 0.8160(5) 0.8651(4) 0.0663(5) 0.089(2) Uani 1 1 d D U . . .
H50A H 0.8515 0.8510 0.0924 0.133 Uiso 1 1 d DG . . . .
H50B H 0.7996 0.8232 0.0236 0.133 Uiso 1 1 d DG . . . .
O60 O 0.4465(6) 0.2878(5) 0.0107(5) 0.108(3) Uani 1 1 d . U . . .
O52 O 0.2492(8) 0.1131(4) 0.3101(4) 0.134(4) Uani 1 1 d . U . . .
O55B O 0.5432(7) 0.8072(8) 0.2081(9) 0.076(4) Uani 0.604(11) 1 d . U P A 2
O55A O 0.5212(8) 0.7657(9) 0.1487(10) 0.049(4) Uani 0.396(11) 1 d . U P A 1
O59 O 0.3137(8) 0.1944(10) 0.0455(5) 0.202(7) Uani 1 1 d . U . . .
O49B O 0.8483(10) 0.7842(12) 0.1977(13) 0.141(8) Uani 0.604(11) 1 d D U P A 2
O58B O 0.7037(11) 0.7630(8) 0.1126(10) 0.126(6) Uani 0.604(11) 1 d . U P A 2
O49A O 0.8849(12) 0.8349(11) 0.2167(8) 0.080(6) Uani 0.396(11) 1 d D U P A 1
O61A O 0.7788(11) 0.8933(9) 0.3662(10) 0.059(5) Uani 0.396(11) 1 d . U P A 1
O61B O 0.7104(12) 0.8704(9) 0.3251(10) 0.110(6) Uani 0.604(11) 1 d . U P A 2
O58A O 0.6501(14) 0.8728(14) 0.2490(13) 0.106(8) Uiso 0.396(11) 1 d . U P A 1
H53A H 0.321(5) 0.201(7) 0.218(7) 0.159 Uiso 1 1 d DR . . . .
H53B H 0.274(8) 0.157(8) 0.243(6) 0.159 Uiso 1 1 d DR . . . .
H51A H 0.245(5) 0.203(7) 0.499(6) 0.159 Uiso 1 1 d DR . . . .
H51B H 0.168(5) 0.216(6) 0.479(7) 0.159 Uiso 1 1 d DR . . . .
H56A H 0.251(8) 0.659(7) 0.821(3) 0.159 Uiso 1 1 d DR . . . .
H56B H 0.187(5) 0.609(8) 0.780(7) 0.159 Uiso 1 1 d DR . . . .
H57C H 0.117(7) 0.271(9) 0.711(4) 0.159 Uiso 1 1 d DR . . . .
H14B H 1.178(6) 0.559(3) 0.378(7) 0.159 Uiso 1 1 d DR . . . .
H57D H 0.112(6) 0.251(9) 0.635(5) 0.159 Uiso 1 1 d DR . . . .
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'
S S 0.1246 0.1234 '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_3
O20 Sm2 O15 138.43(12) .
O20 Sm2 O17 74.24(12) .
O20 Sm2 O16 124.12(13) .
O20 Sm2 O18 70.29(12) .
O17 Sm2 O15 73.07(13) .
O17 Sm2 O16 75.40(14) .
O17 Sm2 O18 142.49(12) .
O14 Sm2 O20 139.82(12) .
O14 Sm2 O15 73.43(12) .
O14 Sm2 O17 145.21(12) .
O14 Sm2 O16 84.79(14) .
O14 Sm2 O18 69.61(12) .
O16 Sm2 O15 70.38(12) .
O16 Sm2 O18 136.03(13) .
O18 Sm2 O15 129.76(13) .
O13 Sm2 O20 81.19(13) .
O13 Sm2 O15 72.50(12) .
O13 Sm2 O17 87.59(14) .
O13 Sm2 O14 91.18(14) .
O13 Sm2 O16 142.25(12) .
O13 Sm2 O18 75.46(13) .
O19 Sm2 O20 78.15(13) .
O19 Sm2 O15 134.37(12) .
O19 Sm2 O17 103.50(15) .
O19 Sm2 O14 93.24(14) .
O19 Sm2 O16 64.99(13) .
O19 Sm2 O18 80.95(14) .
O19 Sm2 O13 152.75(13) .
O43 Sm3 O37 131.15(12) .
O43 Sm3 O38 145.57(13) .
O43 Sm3 O42 128.86(13) .
O40 Sm3 O43 127.13(13) .
O40 Sm3 O37 101.55(12) .
O40 Sm3 O38 65.43(12) .
O40 Sm3 O42 70.05(14) .
O41 Sm3 O43 70.66(13) .
O41 Sm3 O40 73.81(13) .
O41 Sm3 O37 127.95(13) .
O41 Sm3 O38 86.00(13) .
O41 Sm3 O42 143.31(14) .
O36 Sm3 O43 76.93(13) .
O36 Sm3 O40 126.52(13) .
O36 Sm3 O41 72.45(13) .
O36 Sm3 O37 70.15(13) .
O36 Sm3 O27 80.76(13) .
O36 Sm3 O38 71.96(12) .
O36 Sm3 O42 136.53(14) .
O36 Sm3 O44 145.52(15) .
O27 Sm3 O43 70.15(13) .
O27 Sm3 O40 148.00(13) .
O27 Sm3 O41 136.38(13) .
O27 Sm3 O37 69.77(12) .
O27 Sm3 O38 117.78(12) .
O27 Sm3 O42 78.41(14) .
O38 Sm3 O37 48.67(11) .
O42 Sm3 O37 66.94(13) .
O42 Sm3 O38 84.83(13) .
O44 Sm3 O43 69.71(13) .
O44 Sm3 O40 71.32(13) .
O44 Sm3 O41 88.18(15) .
O44 Sm3 O37 140.73(15) .
O44 Sm3 O27 95.61(14) .
O44 Sm3 O38 136.26(12) .
O44 Sm3 O42 74.58(15) .
O6 Sm1 O10 104.95(12) .
O6 Sm1 O7 71.71(13) .
O6 Sm1 O8 65.00(12) .
O6 Sm1 O11 64.61(13) .
O4 Sm1 O6 141.76(12) .
O4 Sm1 O5 87.62(13) .
O4 Sm1 O10 67.17(12) .
O4 Sm1 O7 146.49(12) .
O4 Sm1 O8 131.43(12) .
O4 Sm1 O11 115.52(12) .
O5 Sm1 O6 124.29(13) .
O5 Sm1 O10 65.02(12) .
O5 Sm1 O7 65.14(13) .
O5 Sm1 O8 105.60(12) .
O5 Sm1 O11 71.73(13) .
O10 Sm1 O8 160.40(12) .
O3 Sm1 O6 133.86(12) .
O3 Sm1 O4 74.02(13) .
O3 Sm1 O5 67.87(13) .
O3 Sm1 O10 118.69(12) .
O3 Sm1 O7 77.62(14) .
O3 Sm1 O8 68.86(12) .
O3 Sm1 O2 142.88(14) .
O3 Sm1 O11 138.04(13) .
O3 Sm1 O1 75.44(13) .
O7 Sm1 O10 113.36(12) .
O7 Sm1 O8 48.45(12) .
O7 Sm1 O11 75.62(13) .
O2 Sm1 O6 66.61(12) .
O2 Sm1 O4 76.31(12) .
O2 Sm1 O5 132.48(13) .
O2 Sm1 O10 67.52(12) .
O2 Sm1 O7 136.43(13) .
O2 Sm1 O8 118.65(12) .
O2 Sm1 O11 75.63(14) .
O11 Sm1 O10 48.55(12) .
O11 Sm1 O8 113.00(12) .
O1 Sm1 O6 87.98(13) .
O1 Sm1 O4 73.39(12) .
O1 Sm1 O5 142.16(13) .
O1 Sm1 O10 130.45(13) .
O1 Sm1 O7 116.11(13) .
O1 Sm1 O8 67.87(13) .
O1 Sm1 O2 75.10(13) .
O1 Sm1 O11 146.00(13) .
O26 S1 O27 110.1(2) .
O26 S1 C67 108.0(3) .
O28 S1 O26 113.2(3) .
O28 S1 O27 111.7(2) .
O28 S1 C67 106.3(2) .
O27 S1 C67 107.3(2) .
O20 S2 C52 106.9(2) .
O21 S2 O20 110.9(2) .
O21 S2 C52 107.4(2) .
O22 S2 O20 111.0(2) .
O22 S2 O21 113.5(2) .
O22 S2 C52 106.8(2) .
O31 S4 C60 106.9(2) .
O30 S4 O31 112.5(3) .
O30 S4 O29 111.4(3) .
O30 S4 C60 107.8(3) .
O29 S4 O31 110.7(2) .
O29 S4 C60 107.3(2) .
O24 S3 C74 107.8(3) .
O24 S3 O23 116.7(4) .
O24 S3 O25 109.9(3) .
O23 S3 C74 108.0(3) .
O23 S3 O25 108.4(5) .
O25 S3 C74 105.3(3) .
S2 O20 Sm2 143.0(2) .
Sm1 O6 H6A 110.2 .
Sm1 O6 H6B 109.9 .
H6A O6 H6B 108.8 .
Sm3 O43 H43A 110.5 .
Sm3 O43 H43B 110.3 .
H43A O43 H43B 108.5 .
N4 O4 Sm1 130.3(3) .
Sm3 O40 H40A 110.2 .
Sm3 O40 H40B 109.9 .
H40A O40 H40B 108.8 .
Sm2 O15 H15A 110.1 .
Sm2 O15 H15B 109.7 .
H15A O15 H15B 109.0 .
Sm3 O41 H41A 111.3 .
Sm3 O41 H41B 111.1 .
H41A O41 H41B 107.6 .
N13 O37 Sm3 93.7(3) .
N9 O36 Sm3 133.4(3) .
Sm2 O17 H17A 110.2 .
Sm2 O17 H17B 109.7 .
H17A O17 H17B 108.8 .
Sm1 O5 H5A 110.2 .
Sm1 O5 H5B 110.0 .
H5A O5 H5B 108.7 .
N6 O10 Sm1 95.7(3) .
Sm2 O14 H14A 110.1 .
Sm2 O14 H14B 131(7) .
H14A O14 H14B 105.4 .
Sm2 O16 H16A 109.9 .
Sm2 O16 H16B 109.7 .
H16A O16 H16B 109.1 .
N1 O3 Sm1 137.2(3) .
O2 N3 C15 118.4(5) .
O2 N3 C11 120.3(5) .
C11 N3 C15 121.3(5) .
C70 C69 C71 121.1(5) .
C68 C69 C71 120.7(4) .
C68 C69 C70 118.2(4) .
S1 O27 Sm3 143.8(2) .
Sm2 O18 H18A 110.2 .
Sm2 O18 H18B 109.8 .
H18A O18 H18B 108.7 .
N7 O13 Sm2 132.4(3) .
N5 O7 Sm1 99.0(3) .
O4 N4 C16 119.4(4) .
O4 N4 C20 120.3(4) .
C20 N4 C16 120.3(4) .
N13 O38 Sm3 98.1(3) .
N8 O19 Sm2 144.2(3) .
N5 O8 Sm1 94.9(3) .
N3 O2 Sm1 134.7(3) .
C51 C52 S2 119.8(4) .
C53 C52 S2 119.8(4) .
C53 C52 C51 120.4(5) .
N6 O11 Sm1 98.4(3) .
N2 O1 Sm1 131.3(3) .
Sm3 O42 H42A 144.4 .
Sm3 O42 H42B 112.1 .
H42A O42 H42B 98.0 .
C4 C3 C3 122.2(6) 2_655
C2 C3 C3 121.8(6) 2_655
C2 C3 C4 116.0(5) .
C63 C62 C64 120.9(5) .
C61 C62 C63 119.2(5) .
C61 C62 C64 119.9(5) .
C8 C9 H9 119.6 .
C10 C9 H9 119.6 .
C10 C9 C8 120.9(5) .
C52 C51 H51 119.9 .
C56 C51 C52 120.2(5) .
C56 C51 H51 119.9 .
C55 C54 C78 122.1(5) .
C53 C54 C55 118.8(5) .
C53 C54 C78 119.0(4) .
N10 O44 Sm3 133.5(3) .
C70 O35 H35 109.5 .
O33 C55 C54 120.2(4) .
O33 C55 C56 119.3(4) .
C54 C55 C56 120.5(5) .
O36 N9 C31 119.3(4) .
O36 N9 C35 119.8(4) .
C35 N9 C31 120.7(4) .
C29 C28 C33 121.9(5) .
C29 C28 C27 117.3(5) .
C27 C28 C33 120.8(5) .
O11 N6 O10 117.4(4) .
O12 N6 O10 121.1(5) .
O12 N6 O11 121.5(5) .
C67 C66 H66 119.9 .
C65 C66 H66 119.9 .
C65 C66 C67 120.3(5) .
C51 C56 C55 119.1(4) .
C51 C56 C57 119.5(4) .
C55 C56 C57 121.4(5) .
O19 N8 C26 119.6(5) .
O19 N8 C30 118.7(5) .
C26 N8 C30 121.5(4) .
C69 C71 H71A 108.5 .
C69 C71 H71B 108.5 .
H71A C71 H71B 107.5 .
C72 C71 C69 115.2(4) .
C72 C71 H71A 108.5 .
C72 C71 H71B 108.5 .
O3 N1 C5 120.5(4) .
O3 N1 C1 118.6(5) .
C1 N1 C5 120.9(5) .
O45 N11 C41 120.3(5) .
C45 N11 O45 118.6(5) .
C45 N11 C41 121.2(5) .
C56 C57 H57A 109.1 .
C56 C57 H57B 109.1 .
H57A C57 H57B 107.9 .
C58 C57 C56 112.4(4) .
C58 C57 H57A 109.1 .
C58 C57 H57B 109.1 .
C63 O32 H32 109.5 .
C14 C13 C13 122.0(6) 2_754
C14 C13 C12 116.5(5) .
C12 C13 C13 121.5(7) 2_754
O13 N7 C25 119.0(5) .
O13 N7 C21 120.7(5) .
C21 N7 C25 120.2(4) .
C28 C29 H29 119.7 .
C30 C29 C28 120.5(5) .
C30 C29 H29 119.7 .
C19 C18 C18 120.6(6) 2_654
C19 C18 C17 116.2(4) .
C17 C18 C18 123.2(6) 2_654
C72 C73 H73 119.7 .
C72 C73 C74 120.6(5) .
C74 C73 H73 119.7 .
N4 C16 H16 119.9 .
N4 C16 C17 120.1(5) .
C17 C16 H16 119.9 .
C66 C67 S1 119.7(4) .
C66 C67 C68 120.5(5) .
C68 C67 S1 119.7(4) .
O32 C63 C62 119.6(5) .
O32 C63 C58 120.1(5) .
C58 C63 C62 120.2(5) .
O1 N2 C10 120.4(4) .
O1 N2 C6 119.2(4) .
C6 N2 C10 120.3(4) .
C66 C65 C70 119.0(5) .
C66 C65 C64 119.9(5) .
C70 C65 C64 121.0(5) .
C73 C72 C71 119.9(5) .
C73 C72 C77 118.6(5) .
C77 C72 C71 121.4(5) .
C48 C47 H47 120.3 .
C46 C47 H47 120.3 .
C46 C47 C48 119.4(6) .
C31 C32 H32A 119.9 .
C31 C32 C33 120.3(5) .
C33 C32 H32A 119.9 .
C77 C76 C78 120.5(5) .
C77 C76 C75 118.8(5) .
C75 C76 C78 120.7(5) .
N8 C26 H26 120.0 .
N8 C26 C27 120.1(5) .
C27 C26 H26 120.0 .
O8 N5 O7 117.6(4) .
O9 N5 O7 120.2(5) .
O9 N5 O8 122.3(5) .
C18 C19 H19 119.2 .
C20 C19 C18 121.6(5) .
C20 C19 H19 119.2 .
N3 C15 H15 120.4 .
N3 C15 C14 119.2(5) .
C14 C15 H15 120.4 .
C9 C8 C8 121.2(6) 2_755
C7 C8 C9 116.8(4) .
C7 C8 C8 122.0(6) 2_755
C73 C74 S3 119.2(4) .
C75 C74 S3 120.7(4) .
C75 C74 C73 120.2(5) .
C52 C53 H53 119.5 .
C54 C53 C52 120.9(5) .
C54 C53 H53 119.5 .
C77 O34 H34 109.5 .
O35 C70 C69 119.4(5) .
O35 C70 C65 119.4(5) .
C65 C70 C69 121.2(5) .
C23 C24 H24 119.4 .
C25 C24 H24 119.4 .
C25 C24 C23 121.3(5) .
C47 C48 C43 122.4(5) .
C49 C48 C47 117.3(5) .
C49 C48 C43 120.3(5) .
C38 C37 H37 119.7 .
C36 C37 H37 119.7 .
C36 C37 C38 120.6(7) .
C8 C7 H7 119.8 .
C6 C7 C8 120.4(5) .
C6 C7 H7 119.8 .
C60 C59 H59 119.5 .
C58 C59 H59 119.5 .
C58 C59 C60 121.0(5) .
C9 C10 H10 119.7 .
N2 C10 C9 120.7(5) .
N2 C10 H10 119.7 .
N1 C5 H5 120.1 .
N1 C5 C4 119.8(5) .
C4 C5 H5 120.1 .
O46 N12 C50 118.4(5) .
O46 N12 C46 120.3(5) .
C46 N12 C50 121.3(5) .
C13 C14 H14 119.0 .
C15 C14 C13 122.1(5) .
C15 C14 H14 119.0 .
C24 C23 C23 121.4(6) 2_765
C24 C23 C22 116.7(5) .
C22 C23 C23 121.9(6) 2_765
C59 C60 S4 119.2(4) .
C61 C60 S4 120.4(4) .
C61 C60 C59 120.3(5) .
C63 C58 C57 120.7(5) .
C59 C58 C57 120.6(4) .
C59 C58 C63 118.7(5) .
C23 C22 H22 119.7 .
C21 C22 C23 120.6(5) .
C21 C22 H22 119.7 .
N8 C30 C29 120.2(5) .
N8 C30 H30 119.9 .
C29 C30 H30 119.9 .
N11 C41 H41 119.7 .
N11 C41 C42 120.7(5) .
C42 C41 H41 119.7 .
O44 N10 C36 120.1(5) .
O44 N10 C40 119.4(6) .
C36 N10 C40 120.4(5) .
N9 C31 C32 120.4(5) .
N9 C31 H31 119.8 .
C32 C31 H31 119.8 .
C3 C4 H4 119.1 .
C5 C4 C3 121.7(5) .
C5 C4 H4 119.1 .
C32 C33 C28 121.2(5) .
C34 C33 C28 121.4(5) .
C34 C33 C32 117.5(5) .
N7 C25 C24 120.0(5) .
N7 C25 H25 120.0 .
C24 C25 H25 120.0 .
O37 N13 O38 117.4(4) .
O39 N13 O37 121.5(5) .
O39 N13 O38 121.2(4) .
C62 C64 H64A 108.4 .
C62 C64 H64B 108.4 .
C65 C64 C62 115.4(4) .
C65 C64 H64A 108.4 .
C65 C64 H64B 108.4 .
H64A C64 H64B 107.5 .
N12 C50 H50 120.2 .
N12 C50 C49 119.6(6) .
C49 C50 H50 120.2 .
N9 C35 H35A 119.7 .
N9 C35 C34 120.6(5) .
C34 C35 H35A 119.7 .
C76 C77 C72 121.0(5) .
O34 C77 C72 118.8(5) .
O34 C77 C76 120.1(5) .
C54 C78 C76 114.0(4) .
C54 C78 H78A 108.7 .
C54 C78 H78B 108.7 .
C76 C78 H78A 108.7 .
C76 C78 H78B 108.7 .
H78A C78 H78B 107.6 .
C43 C44 H44 119.9 .
C45 C44 H44 119.9 .
C45 C44 C43 120.3(5) .
C44 C43 C48 120.4(5) .
C44 C43 C42 117.2(5) .
C42 C43 C48 122.4(5) .
N4 C20 C19 120.2(5) .
N4 C20 H20 119.9 .
C19 C20 H20 119.9 .
C48 C49 H49 119.5 .
C50 C49 C48 121.0(5) .
C50 C49 H49 119.5 .
C18 C17 H17 119.3 .
C16 C17 C18 121.5(5) .
C16 C17 H17 119.3 .
N2 C6 C7 120.9(5) .
N2 C6 H6 119.6 .
C7 C6 H6 119.6 .
C41 C42 C43 119.8(6) .
C41 C42 H42 120.1 .
C43 C42 H42 120.1 .
C62 C61 H61 119.8 .
C60 C61 C62 120.4(5) .
C60 C61 H61 119.8 .
C13 C12 H12 119.7 .
C11 C12 C13 120.6(6) .
C11 C12 H12 119.7 .
C33 C34 H34A 119.8 .
C35 C34 C33 120.4(5) .
C35 C34 H34A 119.8 .
C37 C38 C38 122.3(8) 2_667
C39 C38 C37 116.7(5) .
C39 C38 C38 121.0(8) 2_667
C28 C27 H27 119.9 .
C26 C27 C28 120.2(5) .
C26 C27 H27 119.9 .
C37 C36 H36 119.6 .
N10 C36 C37 120.8(7) .
N10 C36 H36 119.6 .
N1 C1 H1 119.8 .
N1 C1 C2 120.5(6) .
C2 C1 H1 119.8 .
N3 C11 C12 120.3(5) .
N3 C11 H11 119.8 .
C12 C11 H11 119.8 .
C69 C68 C67 120.7(5) .
C69 C68 H68 119.6 .
C67 C68 H68 119.6 .
N7 C21 C22 121.2(5) .
N7 C21 H21 119.4 .
C22 C21 H21 119.4 .
C3 C2 H2 119.5 .
C1 C2 C3 121.0(5) .
C1 C2 H2 119.5 .
N11 C45 C44 120.3(5) .
N11 C45 H45 119.8 .
C44 C45 H45 119.8 .
C76 C75 H75 119.7 .
C74 C75 C76 120.6(5) .
C74 C75 H75 119.7 .
C47 C46 H46 119.4 .
N12 C46 C47 121.1(5) .
N12 C46 H46 119.4 .
N10 C40 H40 119.8 .
N10 C40 C39 120.3(7) .
C39 C40 H40 119.8 .
C38 C39 C40 121.1(7) .
C38 C39 H39 119.4 .
C40 C39 H39 119.4 .
H53A O53 H53B 110(4) .
H51A O51 H51B 108(4) .
H54A O54 H54B 109.6 .
H56A O56 H56B 109(4) .
H57C O57 H57D 107(4) .
O47 N14 O49B 129.0(13) .
O47 N14 O49A 110.6(12) .
O48 N14 O47 118.4(8) .
O48 N14 O49B 109.1(12) .
O48 N14 O49A 124.0(11) .
H50A O50 H50B 109.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm2 O20 2.420(3) .
Sm2 O15 2.492(3) .
Sm2 O17 2.420(4) .
Sm2 O14 2.401(4) .
Sm2 O16 2.459(4) .
Sm2 O18 2.472(4) .
Sm2 O13 2.353(3) .
Sm2 O19 2.304(3) .
Sm3 O43 2.460(4) .
Sm3 O40 2.458(4) .
Sm3 O41 2.422(4) .
Sm3 O37 2.649(4) .
Sm3 O36 2.342(3) .
Sm3 O27 2.392(4) .
Sm3 O38 2.554(4) .
Sm3 O42 2.533(4) .
Sm3 O44 2.379(4) .
Sm1 O6 2.507(4) .
Sm1 O4 2.452(4) .
Sm1 O5 2.485(4) .
Sm1 O10 2.660(4) .
Sm1 O3 2.414(4) .
Sm1 O7 2.587(4) .
Sm1 O8 2.676(4) .
Sm1 O2 2.450(4) .
Sm1 O11 2.604(4) .
Sm1 O1 2.415(4) .
S1 O26 1.459(4) .
S1 O28 1.451(4) .
S1 O27 1.467(4) .
S1 C67 1.764(5) .
S2 O20 1.471(4) .
S2 O21 1.458(4) .
S2 C52 1.765(5) .
S2 O22 1.454(4) .
S4 O31 1.470(4) .
S4 O30 1.449(4) .
S4 O29 1.461(4) .
S4 C60 1.768(5) .
S3 O24 1.425(5) .
S3 C74 1.769(6) .
S3 O23 1.426(6) .
S3 O25 1.473(6) .
O6 H6A 0.8847 .
O6 H6B 0.8836 .
O43 H43A 0.8905 .
O43 H43B 0.8923 .
O33 C55 1.357(6) .
O4 N4 1.334(5) .
O40 H40A 0.8837 .
O40 H40B 0.8831 .
O15 H15A 0.8809 .
O15 H15B 0.8811 .
O41 H41A 0.9081 .
O41 H41B 0.9067 .
O37 N13 1.253(6) .
O36 N9 1.334(5) .
O17 H17A 0.8813 .
O17 H17B 0.8823 .
O5 H5A 0.8846 .
O5 H5B 0.8844 .
O10 N6 1.267(6) .
O14 H14A 0.8857 .
O14 H14B 0.826(14) .
O39 N13 1.239(6) .
O16 H16A 0.8789 .
O16 H16B 0.8791 .
O3 N1 1.328(5) .
N3 O2 1.330(5) .
N3 C15 1.352(7) .
N3 C11 1.337(8) .
C69 C71 1.529(7) .
C69 C70 1.415(7) .
C69 C68 1.380(7) .
O45 N11 1.345(6) .
O18 H18A 0.8844 .
O18 H18B 0.8836 .
O13 N7 1.329(5) .
O7 N5 1.268(6) .
N4 C16 1.354(6) .
N4 C20 1.348(7) .
O38 N13 1.260(6) .
O19 N8 1.331(5) .
O8 N5 1.259(6) .
C52 C51 1.392(7) .
C52 C53 1.387(7) .
O11 N6 1.267(6) .
O1 N2 1.332(5) .
O42 H42A 0.8725 .
O42 H42B 0.9341 .
C3 C3 1.479(9) 2_655
C3 C4 1.396(7) .
C3 C2 1.386(8) .
C62 C63 1.415(7) .
C62 C64 1.533(7) .
C62 C61 1.392(8) .
C9 H9 0.9500 .
C9 C8 1.398(7) .
C9 C10 1.376(7) .
C51 H51 0.9500 .
C51 C56 1.387(7) .
C54 C55 1.406(7) .
C54 C53 1.386(7) .
C54 C78 1.522(7) .
O44 N10 1.327(6) .
O35 H35 0.8400 .
O35 C70 1.342(7) .
C55 C56 1.414(7) .
N9 C31 1.345(7) .
N9 C35 1.343(7) .
C28 C29 1.393(7) .
C28 C33 1.480(7) .
C28 C27 1.400(7) .
N6 O12 1.230(6) .
C66 H66 0.9500 .
C66 C67 1.393(7) .
C66 C65 1.378(7) .
C56 C57 1.526(7) .
N8 C26 1.341(7) .
N8 C30 1.341(7) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C71 C72 1.518(7) .
O46 N12 1.334(6) .
N1 C5 1.344(7) .
N1 C1 1.335(7) .
N11 C41 1.345(8) .
N11 C45 1.337(7) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 C58 1.518(7) .
O32 H32 0.8400 .
O32 C63 1.341(7) .
C13 C13 1.482(10) 2_754
C13 C14 1.385(8) .
C13 C12 1.394(8) .
N7 C25 1.358(7) .
N7 C21 1.341(7) .
C29 H29 0.9500 .
C29 C30 1.371(7) .
C18 C18 1.480(9) 2_654
C18 C19 1.388(7) .
C18 C17 1.392(7) .
C73 H73 0.9500 .
C73 C72 1.380(8) .
C73 C74 1.397(8) .
C16 H16 0.9500 .
C16 C17 1.380(7) .
C67 C68 1.397(7) .
C63 C58 1.410(7) .
N2 C10 1.349(7) .
N2 C6 1.342(7) .
C65 C70 1.409(7) .
C65 C64 1.522(7) .
C72 C77 1.414(7) .
C47 H47 0.9500 .
C47 C48 1.400(8) .
C47 C46 1.375(8) .
C32 H32A 0.9500 .
C32 C31 1.376(7) .
C32 C33 1.393(7) .
C76 C77 1.394(8) .
C76 C78 1.524(7) .
C76 C75 1.394(8) .
C26 H26 0.9500 .
C26 C27 1.378(7) .
N5 O9 1.242(6) .
C19 H19 0.9500 .
C19 C20 1.380(7) .
C15 H15 0.9500 .
C15 C14 1.381(8) .
C8 C8 1.478(9) 2_755
C8 C7 1.397(7) .
C74 C75 1.383(7) .
C53 H53 0.9500 .
O34 H34 0.8400 .
O34 C77 1.346(7) .
C24 H24 0.9500 .
C24 C23 1.388(7) .
C24 C25 1.379(7) .
C48 C43 1.481(7) .
C48 C49 1.400(8) .
C37 H37 0.9500 .
C37 C38 1.386(10) .
C37 C36 1.384(8) .
C7 H7 0.9500 .
C7 C6 1.386(7) .
C59 H59 0.9500 .
C59 C60 1.391(7) .
C59 C58 1.388(7) .
C10 H10 0.9500 .
C5 H5 0.9500 .
C5 C4 1.367(7) .
N12 C50 1.351(8) .
N12 C46 1.335(8) .
C14 H14 0.9500 .
C23 C23 1.489(9) 2_765
C23 C22 1.401(7) .
C60 C61 1.385(7) .
C22 H22 0.9500 .
C22 C21 1.369(7) .
C30 H30 0.9500 .
C41 H41 0.9500 .
C41 C42 1.368(8) .
N10 C36 1.333(9) .
N10 C40 1.337(9) .
C31 H31 0.9500 .
C4 H4 0.9500 .
C33 C34 1.392(8) .
C25 H25 0.9500 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C50 H50 0.9500 .
C50 C49 1.366(8) .
C35 H35A 0.9500 .
C35 C34 1.369(8) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C44 H44 0.9500 .
C44 C43 1.400(8) .
C44 C45 1.371(8) .
C43 C42 1.405(8) .
C20 H20 0.9500 .
C49 H49 0.9500 .
C17 H17 0.9500 .
C6 H6 0.9500 .
C42 H42 0.9500 .
C61 H61 0.9500 .
C12 H12 0.9500 .
C12 C11 1.393(7) .
C34 H34A 0.9500 .
C38 C38 1.495(10) 2_667
C38 C39 1.379(10) .
C27 H27 0.9500 .
C36 H36 0.9500 .
C1 H1 0.9500 .
C1 C2 1.379(8) .
C11 H11 0.9500 .
C68 H68 0.9500 .
C21 H21 0.9500 .
C2 H2 0.9500 .
C45 H45 0.9500 .
C75 H75 0.9500 .
C46 H46 0.9500 .
C40 H40 0.9500 .
C40 C39 1.385(8) .
C39 H39 0.9500 .
O53 H53A 0.827(14) .
O53 H53B 0.828(14) .
O51 H51A 0.832(14) .
O51 H51B 0.830(14) .
O54 H54A 0.8694 .
O54 H54B 0.8701 .
O56 H56A 0.830(14) .
O56 H56B 0.831(14) .
O57 H57C 0.834(14) .
O57 H57D 0.832(14) .
O47 N14 1.236(9) .
N14 O48 1.209(10) .
N14 O49B 1.254(11) .
N14 O49A 1.275(11) .
O50 H50A 0.8687 .
O50 H50B 0.8702 .
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
O6 H6B O22 0.88 2.04 2.734(5) 134.5 .
O43 H43B O45 0.89 1.92 2.636(5) 135.7 1_556
O40 H40B O46 0.88 1.93 2.700(6) 145.5 2_666
O15 H15B O45 0.88 2.05 2.665(5) 125.8 2_765
O41 H41A O25 0.91 1.97 2.879(7) 176.5 2_666
O41 H41B O56 0.91 1.87 2.700(6) 150.7 .
O17 H17B O21 0.88 1.87 2.722(5) 161.3 .
O5 H5A O55B 0.88 2.10 2.871(12) 145.5 2_665
O5 H5A O55A 0.88 1.89 2.718(13) 154.8 2_665
O5 H5B O28 0.88 2.13 2.735(5) 125.1 1_554
O14 H14A O29 0.89 1.84 2.707(5) 165.2 2_766
O16 H16A O39 0.88 2.13 2.770(5) 129.2 1_655
O18 H18B O46 0.88 1.95 2.639(5) 134.2 .
O42 H42B O26 0.93 1.88 2.739(6) 152.7 .
O35 H35 O34 0.84 1.93 2.571(6) 131.8 .
O32 H32 O33 0.84 1.84 2.663(6) 168.1 .
O34 H34 O33 0.84 1.79 2.573(6) 153.5 .
O54 H54B O45 0.87 1.96 2.828(7) 173.3 2_665
O50 H50A O47 0.87 2.05 2.873(10) 156.9 .
O50 H50B O59 0.87 2.14 2.770(14) 128.4 2_665
O53 H53A O24 0.827(14) 1.96(5) 2.743(7) 157(12) .
O53 H53B O52 0.828(14) 1.85(2) 2.673(8) 171(12) .
O51 H51B O31 0.830(14) 2.10(5) 2.892(6) 159(14) 1_455
O56 H56B O46 0.831(14) 2.17(10) 2.865(8) 142(14) 2_666
O14 H14B O54 0.826(14) 1.86(3) 2.654(6) 162(10) 1_655
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
Sm2 O13 N7 C25 -90.6(5) . .
Sm2 O13 N7 C21 93.1(6) . .
Sm2 O19 N8 C26 -71.2(7) . .
Sm2 O19 N8 C30 113.3(6) . .
Sm3 O37 N13 O39 164.9(4) . .
Sm3 O37 N13 O38 -14.7(4) . .
Sm3 O36 N9 C31 -103.0(5) . .
Sm3 O36 N9 C35 80.8(6) . .
Sm3 O38 N13 O37 15.4(5) . .
Sm3 O38 N13 O39 -164.2(4) . .
Sm3 O44 N10 C36 93.2(6) . .
Sm3 O44 N10 C40 -89.9(7) . .
Sm1 O4 N4 C16 143.8(4) . .
Sm1 O4 N4 C20 -38.5(6) . .
Sm1 O10 N6 O11 -1.6(5) . .
Sm1 O10 N6 O12 177.6(4) . .
Sm1 O3 N1 C5 -79.1(6) . .
Sm1 O3 N1 C1 102.3(6) . .
Sm1 O7 N5 O8 -2.7(5) . .
Sm1 O7 N5 O9 178.6(4) . .
Sm1 O8 N5 O7 2.6(5) . .
Sm1 O8 N5 O9 -178.8(5) . .
Sm1 O11 N6 O10 1.6(5) . .
Sm1 O11 N6 O12 -177.5(4) . .
Sm1 O1 N2 C10 -42.9(6) . .
Sm1 O1 N2 C6 138.9(4) . .
S1 C67 C68 C69 -173.1(4) . .
S2 C52 C51 C56 -177.1(4) . .
S2 C52 C53 C54 176.2(4) . .
S4 C60 C61 C62 179.1(4) . .
S3 C74 C75 C76 -176.1(4) . .
O20 S2 C52 C51 -61.8(4) . .
O20 S2 C52 C53 121.2(4) . .
O33 C55 C56 C51 175.5(4) . .
O33 C55 C56 C57 -4.2(7) . .
O21 S2 O20 Sm2 -22.1(4) . .
O21 S2 C52 C51 57.2(4) . .
O21 S2 C52 C53 -119.7(4) . .
O4 N4 C16 C17 -179.4(5) . .
O4 N4 C20 C19 178.6(5) . .
O31 S4 C60 C59 -29.4(5) . .
O31 S4 C60 C61 153.9(4) . .
O36 N9 C31 C32 -175.0(4) . .
O36 N9 C35 C34 175.3(6) . .
O26 S1 O27 Sm3 11.5(5) . .
O26 S1 C67 C66 -113.9(4) . .
O26 S1 C67 C68 61.7(5) . .
O28 S1 O27 Sm3 -115.2(4) . .
O28 S1 C67 C66 7.9(5) . .
O28 S1 C67 C68 -176.6(4) . .
O3 N1 C5 C4 -178.6(5) . .
O3 N1 C1 C2 177.7(6) . .
N3 C15 C14 C13 1.5(9) . .
C69 C71 C72 C73 -91.7(6) . .
C69 C71 C72 C77 91.9(6) . .
O27 S1 C67 C66 127.5(4) . .
O27 S1 C67 C68 -57.0(5) . .
O45 N11 C41 C42 -173.4(5) . .
O45 N11 C45 C44 173.5(5) . .
O13 N7 C25 C24 -176.7(4) . .
O13 N7 C21 C22 176.3(5) . .
N4 C16 C17 C18 -0.2(8) . .
O19 N8 C26 C27 -172.1(4) . .
O19 N8 C30 C29 171.1(5) . .
O2 N3 C15 C14 176.2(5) . .
O2 N3 C11 C12 -176.8(5) . .
C52 S2 O20 Sm2 94.7(4) . .
C52 C51 C56 C55 2.0(7) . .
C52 C51 C56 C57 -178.3(4) . .
O1 N2 C10 C9 -179.9(5) . .
O1 N2 C6 C7 179.2(5) . .
C3 C3 C4 C5 179.2(6) 2_655 .
C3 C3 C2 C1 179.9(6) 2_655 .
C62 C63 C58 C57 -175.9(5) . .
C62 C63 C58 C59 4.8(7) . .
C9 C8 C7 C6 -1.8(8) . .
O22 S2 O20 Sm2 -149.2(3) . .
O22 S2 C52 C51 179.3(4) . .
O22 S2 C52 C53 2.3(5) . .
C51 C52 C53 C54 -0.7(7) . .
C51 C56 C57 C58 99.8(5) . .
C54 C55 C56 C51 -2.9(7) . .
C54 C55 C56 C57 177.3(4) . .
O44 N10 C36 C37 175.5(5) . .
O44 N10 C40 C39 -176.3(6) . .
C55 C54 C53 C52 -0.2(7) . .
C55 C54 C78 C76 81.8(6) . .
C55 C56 C57 C58 -80.4(6) . .
N9 C35 C34 C33 -0.7(10) . .
C28 C29 C30 N8 1.4(8) . .
C28 C33 C34 C35 -176.4(6) . .
C66 C67 C68 C69 2.4(8) . .
C66 C65 C70 C69 4.0(8) . .
C66 C65 C70 O35 -172.7(5) . .
C66 C65 C64 C62 -108.0(6) . .
C56 C57 C58 C63 93.1(6) . .
C56 C57 C58 C59 -87.6(6) . .
O24 S3 C74 C73 -52.6(5) . .
O24 S3 C74 C75 127.1(5) . .
N8 C26 C27 C28 0.8(8) . .
C71 C69 C70 O35 -5.0(8) . .
C71 C69 C70 C65 178.3(5) . .
C71 C69 C68 C67 178.4(5) . .
C71 C72 C77 C76 -178.9(5) . .
C71 C72 C77 O34 2.9(8) . .
O46 N12 C50 C49 174.2(5) . .
O46 N12 C46 C47 -174.1(5) . .
N1 C5 C4 C3 0.6(8) . .
N1 C1 C2 C3 1.2(10) . .
N11 C41 C42 C43 0.1(8) . .
O32 C63 C58 C57 6.3(7) . .
O32 C63 C58 C59 -173.0(5) . .
C13 C13 C14 C15 -179.4(6) 2_754 .
C13 C13 C12 C11 178.8(6) 2_754 .
C13 C12 C11 N3 -0.4(8) . .
O30 S4 C60 C59 -150.5(4) . .
O30 S4 C60 C61 32.7(5) . .
O29 S4 C60 C59 89.4(4) . .
O29 S4 C60 C61 -87.3(5) . .
C29 C28 C33 C32 159.3(5) . .
C29 C28 C33 C34 -22.2(8) . .
C29 C28 C27 C26 -3.7(7) . .
C18 C18 C19 C20 -179.9(6) 2_654 .
C18 C18 C17 C16 179.1(6) 2_654 .
C18 C19 C20 N4 1.8(8) . .
C73 C72 C77 C76 4.6(8) . .
C73 C72 C77 O34 -173.6(5) . .
C73 C74 C75 C76 3.7(8) . .
C16 N4 C20 C19 -3.7(8) . .
C67 S1 O27 Sm3 128.8(4) . .
C67 C66 C65 C70 -0.3(8) . .
C67 C66 C65 C64 -176.1(5) . .
C63 C62 C64 C65 -94.5(6) . .
C63 C62 C61 C60 0.7(7) . .
C65 C66 C67 S1 172.6(4) . .
C65 C66 C67 C68 -2.9(8) . .
C72 C73 C74 S3 177.7(4) . .
C72 C73 C74 C75 -2.1(8) . .
C47 C48 C43 C44 -162.4(5) . .
C47 C48 C43 C42 18.8(8) . .
C47 C48 C49 C50 4.5(8) . .
C32 C33 C34 C35 2.1(9) . .
C26 N8 C30 C29 -4.4(8) . .
C19 C18 C17 C16 -1.7(8) . .
C15 N3 O2 Sm1 107.4(5) . .
C15 N3 C11 C12 2.1(8) . .
C8 C9 C10 N2 0.7(8) . .
C8 C8 C7 C6 179.1(6) 2_755 .
C8 C7 C6 N2 0.8(8) . .
C74 C73 C72 C71 -178.5(5) . .
C74 C73 C72 C77 -2.0(8) . .
C53 C52 C51 C56 -0.2(7) . .
C53 C54 C55 O33 -176.4(4) . .
C53 C54 C55 C56 2.0(7) . .
C53 C54 C78 C76 -100.8(6) . .
C70 C69 C71 C72 -76.4(6) . .
C70 C69 C68 C67 1.2(8) . .
C70 C65 C64 C62 76.3(7) . .
C24 C23 C22 C21 0.4(8) . .
C48 C47 C46 N12 -0.1(8) . .
C48 C43 C42 C41 172.8(5) . .
C37 C38 C39 C40 -2.0(10) . .
C59 C60 C61 C62 2.4(7) . .
C10 C9 C8 C8 -179.9(6) . 2_755
C10 C9 C8 C7 1.1(8) . .
C10 N2 C6 C7 1.0(8) . .
C5 N1 C1 C2 -0.9(9) . .
N12 C50 C49 C48 0.1(8) . .
C14 C13 C12 C11 -0.7(8) . .
C23 C24 C25 N7 0.7(8) . .
C23 C23 C22 C21 -179.0(6) 2_765 .
C23 C22 C21 N7 -0.1(8) . .
C60 C59 C58 C57 179.1(4) . .
C60 C59 C58 C63 -1.6(7) . .
C58 C59 C60 S4 -178.7(4) . .
C58 C59 C60 C61 -2.0(7) . .
C30 N8 C26 C27 3.3(8) . .
C41 N11 C45 C44 -5.9(8) . .
N10 C40 C39 C38 1.2(11) . .
C31 N9 C35 C34 -1.0(9) . .
C31 C32 C33 C28 176.7(5) . .
C31 C32 C33 C34 -1.9(8) . .
C4 C3 C2 C1 -0.6(9) . .
C33 C28 C29 C30 -177.6(5) . .
C33 C28 C27 C26 176.5(5) . .
C33 C32 C31 N9 0.3(8) . .
C25 N7 C21 C22 0.1(8) . .
C25 C24 C23 C23 178.7(6) . 2_765
C25 C24 C23 C22 -0.7(8) . .
C64 C62 C63 O32 -3.6(7) . .
C64 C62 C63 C58 178.6(5) . .
C64 C62 C61 C60 177.8(5) . .
C64 C65 C70 C69 179.7(5) . .
C64 C65 C70 O35 3.0(8) . .
C50 N12 C46 C47 4.9(8) . .
C35 N9 C31 C32 1.2(8) . .
C77 C76 C78 C54 -89.7(6) . .
C77 C76 C75 C74 -1.1(8) . .
C78 C54 C55 O33 1.0(7) . .
C78 C54 C55 C56 179.5(4) . .
C78 C54 C53 C52 -177.7(5) . .
C78 C76 C77 C72 178.5(5) . .
C78 C76 C77 O34 -3.3(8) . .
C78 C76 C75 C74 177.3(5) . .
C44 C43 C42 C41 -6.0(8) . .
C43 C48 C49 C50 -175.9(5) . .
C43 C44 C45 N11 -0.4(9) . .
C20 N4 C16 C17 3.0(8) . .
C49 C48 C43 C44 18.0(7) . .
C49 C48 C43 C42 -160.8(5) . .
C17 C18 C19 C20 0.9(8) . .
C6 N2 C10 C9 -1.8(8) . .
C61 C62 C63 O32 173.4(5) . .
C61 C62 C63 C58 -4.3(7) . .
C61 C62 C64 C65 88.5(6) . .
C12 C13 C14 C15 0.1(8) . .
C38 C37 C36 N10 0.5(10) . .
C38 C38 C39 C40 177.5(7) 2_667 .
C27 C28 C29 C30 2.6(8) . .
C27 C28 C33 C32 -20.9(7) . .
C27 C28 C33 C34 157.6(6) . .
C36 C37 C38 C38 -178.3(7) . 2_667
C36 C37 C38 C39 1.2(9) . .
C36 N10 C40 C39 0.6(10) . .
C1 N1 C5 C4 0.0(8) . .
C11 N3 O2 Sm1 -73.7(6) . .
C11 N3 C15 C14 -2.7(8) . .
C68 C69 C71 C72 106.4(6) . .
C68 C69 C70 O35 172.3(5) . .
C68 C69 C70 C65 -4.4(8) . .
C21 N7 C25 C24 -0.4(8) . .
C2 C3 C4 C5 -0.3(8) . .
O23 S3 C74 C73 -179.6(6) . .
O23 S3 C74 C75 0.1(7) . .
C45 N11 C41 C42 6.0(8) . .
C45 C44 C43 C48 -172.7(5) . .
C45 C44 C43 C42 6.1(8) . .
O25 S3 C74 C73 64.7(5) . .
O25 S3 C74 C75 -115.6(5) . .
C75 C76 C77 C72 -3.1(8) . .
C75 C76 C77 O34 175.1(5) . .
C75 C76 C78 C54 92.0(6) . .
C46 C47 C48 C43 175.9(5) . .
C46 C47 C48 C49 -4.5(7) . .
C46 N12 C50 C49 -4.9(8) . .
C40 N10 C36 C37 -1.4(9) . .
#BEGIN Loops that were not found in dictionaries:
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.654(2)
2 0.1989(16)
3 0.1467(15)
#END Loops that were not found in dictionaries
