#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:30:27 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260786 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704027.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_7704027
loop_
_publ_author_name
'Mukthar, Nishya F. M.'
'Schley, Nathan D.'
'Ung, Gaël'
_publ_section_title
;
 Alkali-metal- and halide-free dinuclear mixed-valent samarium and
 europium complexes.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16059
_journal_page_last               16061
_journal_paper_doi               10.1039/d0dt01095b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C40 H56 N4 O2 Sm2, C7 H8'
_chemical_formula_sum            'C47 H64 N4 O2 Sm2'
_chemical_formula_weight         1017.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-05-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-17 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.706(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9470(8)
_cell_length_b                   21.5868(6)
_cell_length_c                   23.2649(9)
_cell_measurement_reflns_used    8186
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.0950
_cell_measurement_theta_min      3.2950
_cell_volume                     8537.1(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  30.00   1.00    3.00    --  -37.19  77.00  30.00   94
  2  ω   -108.00 -44.00   1.00    3.00    --  -37.19-167.00  46.00   64
  3  ω    -54.00  30.00   1.00    3.00    --  -37.19  57.00  90.00   84
  4  ω    -32.00  56.00   1.00    3.00    --   37.19 -38.00-180.00   88
  5  ω     20.00 104.00   1.00    3.00    --   37.19  57.00  30.00   84
  6  ω      8.00 109.00   1.00    3.00    --   37.19  19.00   0.00  101
  7  ω     23.00  91.00   1.00    3.00    --   37.19-125.00 150.00   68
  8  ω    -30.00  64.00   1.00    3.00    --   37.19 -77.00-180.00   94
  9  ω     41.00 132.00   1.00   10.00    --  111.00 -30.00  90.00   91
 10  ω    100.00 178.00   1.00   10.00    --  111.00 111.00-150.00   78
 11  ω     41.00 116.00   1.00   10.00    --  111.00-111.00  90.00   75
 12  ω     43.00 128.00   1.00   10.00    --  111.00 -45.00-150.00   85
 13  ω     93.00 178.00   1.00   10.00    --  111.00  61.00  90.00   85
 14  ω     90.00 178.00   1.00   10.00    --  111.00  30.00-150.00   88
 15  ω     42.00 109.00   1.00   10.00    --  111.00 -94.00 -30.00   67
 16  ω     44.00 129.00   1.00   10.00    --  111.00 -61.00  90.00   85
 17  ω     42.00 109.00   1.00   10.00    --  111.00 -94.00 -60.00   67
 18  ω     84.00 178.00   1.00   10.00    --  111.00  77.00 150.00   94
 19  ω    -86.00   6.00   1.00    3.00    --  -37.19 116.00 -78.00   92
 20  ω   -105.00 -10.00   1.00    3.00    --  -37.19 -77.00-150.00   95
 21  ω    -30.00  54.00   1.00    3.00    --   37.19 -57.00 -90.00   84
 22  ω     20.00 104.00   1.00    3.00    --   37.19  57.00-120.00   84
 23  ω     10.00 105.00   1.00    3.00    --   37.19  77.00 150.00   95
 24  ω     10.00 105.00   1.00    3.00    --   37.19  77.00  60.00   95
 25  ω     20.00 104.00   1.00    3.00    --   37.19  57.00 150.00   84
 26  ω     18.00 106.00   1.00    3.00    --   37.19  38.00   0.00   88
 27  ω     10.00 105.00   1.00    3.00    --   37.19  77.00 -60.00   95
 28  ω     90.00 156.00   1.00   10.00    --  111.00  30.00 -60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0630172000
_diffrn_orient_matrix_UB_12      -0.0456294000
_diffrn_orient_matrix_UB_13      0.0373179000
_diffrn_orient_matrix_UB_21      0.0071765000
_diffrn_orient_matrix_UB_22      0.0372261000
_diffrn_orient_matrix_UB_23      0.0580728000
_diffrn_orient_matrix_UB_31      -0.0646648000
_diffrn_orient_matrix_UB_32      -0.0402777000
_diffrn_orient_matrix_UB_33      0.0113529000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9870
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.402
_diffrn_reflns_theta_min         3.309
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.763
_exptl_absorpt_correction_T_max  0.412
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.580
_refine_diff_density_min         -2.335
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9870
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1220P)²+39.6362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7265
_reflns_number_total             9870
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.9816° 
 around [0.92 0.00 -0.38] (reciprocal) or [1.00 -0.00 0.00] (direct)
;
_cod_data_source_file            d0dt01095b2.cif
_cod_data_source_block           L2Sm4(mu-O)2(thf)2
_cod_depositor_comments
'Adding full bibliography for 7704024--7704027.cif.'
_cod_database_code               7704027
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C50H61N4O2Sm2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5896(19)
 0.4104(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O3-C39 \\sim O3-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 O3-C40 \\sim O3-C40A
 with sigma of 0.04
 O2-C37 \\sim O2-C37A
 with sigma of 0.02
 C38-C37 \\sim C38A-C37A
 with sigma of 0.02
 O2-C38 \\sim O2-C38A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O3 \\sim C39 \\sim C39A \\sim C40 \\sim C40A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O2 \\sim C37 \\sim C37A \\sim C38 \\sim C38A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=FVAR(1)
 Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=1-FVAR(2)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C5(H5), C6(H6), C10(H10), C23(H23), C24(H24), C28(H28)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C29(H29A,
 H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B),
 C37A(H37C,H37D), C38(H38A,H38B), C38A(H38C,H38D), C39(H39A,H39B), C39A(H39C,
 H39D), C40(H40A,H40B), C40A(H40C,H40D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C19(H19), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,
 H36B,H36C), C47(H47A,H47B,H47C)
;
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.011
_oxdiff_exptl_absorpt_empirical_full_min 0.613
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.000000 0.16137(3) 0.750000 0.0243(2) Uani 1 2 d S T P A .
Sm2 Sm -0.03185(4) -0.03568(3) 0.66437(2) 0.02588(16) Uani 1 1 d . . . . .
Sm3 Sm 0.000000 -0.23112(3) 0.750000 0.0254(2) Uani 1 2 d S T P B .
O1 O 0.0863(5) -0.0354(4) 0.7533(4) 0.0393(18) Uani 1 1 d . . . . .
O2 O 0.000000 0.2815(5) 0.750000 0.049(3) Uani 1 2 d DS TU P . .
O3 O 0.000000 -0.3528(6) 0.750000 0.064(4) Uani 1 2 d DS TU P . .
N1 N -0.0224(6) 0.0974(4) 0.6528(4) 0.029(2) Uani 1 1 d . . . . .
N2 N -0.1339(6) 0.0917(4) 0.7355(4) 0.027(2) Uani 1 1 d . . . . .
N3 N -0.0441(6) -0.1708(3) 0.6515(4) 0.0239(18) Uani 1 1 d . . . . .
N4 N -0.1267(6) -0.1623(4) 0.7549(5) 0.032(2) Uani 1 1 d . . . . .
C1 C 0.1584(8) 0.1869(5) 0.7344(6) 0.034(3) Uani 1 1 d . . . . .
H1 H 0.164567 0.219506 0.710247 0.041 Uiso 1 1 calc R . . A .
C2 C 0.1333(7) 0.1274(5) 0.7151(6) 0.032(3) Uani 1 1 d . . . . .
C3 C 0.1176(8) 0.0981(5) 0.6530(6) 0.035(3) Uani 1 1 d . . . . .
C4 C 0.0315(7) 0.0772(5) 0.6275(6) 0.030(3) Uani 1 1 d . . . . .
C5 C -0.0048(9) 0.0450(5) 0.5740(6) 0.040(3) Uani 1 1 d . . . . .
H5 H 0.020309 0.032926 0.544044 0.048 Uiso 1 1 calc R . . . .
C6 C -0.0888(7) 0.0474(6) 0.5635(6) 0.033(3) Uani 1 1 d . . . . .
H6 H -0.130030 0.038271 0.525092 0.040 Uiso 1 1 calc R . . . .
C7 C -0.0985(7) 0.0811(5) 0.6123(5) 0.030(3) Uani 1 1 d . . . . .
C8 C -0.1738(7) 0.1030(6) 0.6208(6) 0.032(3) Uani 1 1 d . . . . .
C9 C -0.1581(7) 0.1284(6) 0.6847(6) 0.035(3) Uani 1 1 d . . . . .
C10 C -0.1725(6) 0.1885(5) 0.7036(6) 0.034(3) Uani 1 1 d . . . . .
H10 H -0.197117 0.222802 0.676574 0.041 Uiso 1 1 calc R . . A .
C11 C 0.1325(9) 0.1456(6) 0.6079(6) 0.042(3) Uani 1 1 d . . . . .
H11A H 0.182528 0.165857 0.627167 0.051 Uiso 1 1 calc R . . . .
H11B H 0.136629 0.123436 0.572756 0.051 Uiso 1 1 calc R . . . .
C12 C 0.0682(9) 0.1957(6) 0.5861(7) 0.048(4) Uani 1 1 d . . . . .
H12A H 0.018704 0.176305 0.565334 0.071 Uiso 1 1 calc GR . . . .
H12B H 0.081877 0.223572 0.558906 0.071 Uiso 1 1 calc GR . . . .
H12C H 0.063984 0.218345 0.620405 0.071 Uiso 1 1 calc GR . . . .
C13 C 0.1728(8) 0.0421(5) 0.6572(6) 0.037(3) Uani 1 1 d . . . . .
H13A H 0.161489 0.010921 0.683278 0.044 Uiso 1 1 calc R . . . .
H13B H 0.161696 0.024030 0.617104 0.044 Uiso 1 1 calc R . . . .
C14 C 0.2581(9) 0.0582(7) 0.6812(7) 0.051(4) Uani 1 1 d . . . . .
H14A H 0.270956 0.085953 0.653509 0.077 Uiso 1 1 calc GR . . . .
H14B H 0.288991 0.021159 0.685402 0.077 Uiso 1 1 calc GR . . . .
H14C H 0.269169 0.077870 0.720019 0.077 Uiso 1 1 calc GR . . . .
C15 C -0.2322(8) 0.0484(6) 0.6121(7) 0.039(3) Uani 1 1 d . . . . .
H15A H -0.239238 0.030013 0.572614 0.047 Uiso 1 1 calc R . . . .
H15B H -0.208482 0.017135 0.642412 0.047 Uiso 1 1 calc R . . . .
C16 C -0.3121(9) 0.0639(7) 0.6162(8) 0.053(4) Uani 1 1 d . . . . .
H16A H -0.340086 0.089259 0.582227 0.080 Uiso 1 1 calc GR . . . .
H16B H -0.306116 0.085950 0.653202 0.080 Uiso 1 1 calc GR . . . .
H16C H -0.340970 0.026361 0.615685 0.080 Uiso 1 1 calc GR . . . .
C17 C -0.2105(8) 0.1536(6) 0.5726(5) 0.037(3) Uani 1 1 d . . . . .
H17A H -0.233130 0.133416 0.533613 0.044 Uiso 1 1 calc R . . . .
H17B H -0.253151 0.173204 0.582880 0.044 Uiso 1 1 calc R . . . .
C18 C -0.1544(8) 0.2040(6) 0.5657(6) 0.040(3) Uani 1 1 d . . . . .
H18A H -0.182999 0.233790 0.536288 0.059 Uiso 1 1 calc GR . . . .
H18B H -0.113936 0.185673 0.552443 0.059 Uiso 1 1 calc GR . . . .
H18C H -0.130909 0.224116 0.604051 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.1413(8) -0.2590(6) 0.7128(7) 0.037(3) Uani 1 1 d . . . . .
H19 H 0.139500 -0.293384 0.688253 0.044 Uiso 1 1 calc R . . B .
C20 C 0.1157(7) -0.1988(6) 0.6932(5) 0.029(3) Uani 1 1 d . . . . .
C21 C 0.0842(8) -0.1733(5) 0.6300(5) 0.030(3) Uani 1 1 d . . . . .
C22 C -0.0013(7) -0.1506(5) 0.6168(5) 0.027(2) Uani 1 1 d . . . . .
C23 C -0.0468(9) -0.1188(6) 0.5658(5) 0.037(3) Uani 1 1 d . . . . .
H23 H -0.031985 -0.109893 0.529642 0.045 Uiso 1 1 calc R . . . .
C24 C -0.1230(8) -0.1173(5) 0.5691(5) 0.032(3) Uani 1 1 d . . . . .
H24 H -0.170322 -0.105465 0.535933 0.038 Uiso 1 1 calc R . . . .
C25 C -0.1223(7) -0.1489(5) 0.6223(5) 0.029(3) Uani 1 1 d . . . . .
C26 C -0.1898(7) -0.1682(6) 0.6415(5) 0.029(3) Uani 1 1 d . . . . .
C27 C -0.1640(7) -0.1974(6) 0.7035(6) 0.037(3) Uani 1 1 d . . . . .
C28 C -0.1701(7) -0.2576(5) 0.7231(6) 0.032(3) Uani 1 1 d . . . . .
H28 H -0.198818 -0.291344 0.697150 0.038 Uiso 1 1 calc R . . B .
C29 C 0.1372(7) -0.1187(6) 0.6252(6) 0.036(3) Uani 1 1 d . . . . .
H29A H 0.116338 -0.101161 0.584843 0.043 Uiso 1 1 calc R . . . .
H29B H 0.133830 -0.087026 0.653837 0.043 Uiso 1 1 calc R . . . .
C30 C 0.2231(9) -0.1340(7) 0.6370(8) 0.057(4) Uani 1 1 d . . . . .
H30A H 0.228622 -0.157519 0.603508 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.242332 -0.157961 0.673533 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.252800 -0.096368 0.641254 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.0875(9) -0.2225(6) 0.5820(6) 0.041(3) Uani 1 1 d . . . . .
H31A H 0.080726 -0.201619 0.543721 0.049 Uiso 1 1 calc R . . . .
H31B H 0.139304 -0.241359 0.594744 0.049 Uiso 1 1 calc R . . . .
C32 C 0.0259(10) -0.2737(6) 0.5715(7) 0.053(4) Uani 1 1 d . . . . .
H32A H 0.036362 -0.305044 0.545773 0.080 Uiso 1 1 calc GR . . . .
H32B H -0.025453 -0.256596 0.552382 0.080 Uiso 1 1 calc GR . . . .
H32C H 0.028112 -0.291787 0.609709 0.080 Uiso 1 1 calc GR . . . .
C33 C -0.2433(8) -0.1124(5) 0.6421(7) 0.043(3) Uani 1 1 d . . . . .
H33A H -0.212302 -0.081617 0.670064 0.052 Uiso 1 1 calc R . . . .
H33B H -0.260320 -0.093915 0.601969 0.052 Uiso 1 1 calc R . . . .
C34 C -0.3164(9) -0.1273(7) 0.6602(8) 0.058(4) Uani 1 1 d . . . . .
H34A H -0.342800 -0.162646 0.637668 0.087 Uiso 1 1 calc GR . . . .
H34B H -0.351341 -0.092363 0.651326 0.087 Uiso 1 1 calc GR . . . .
H34C H -0.300790 -0.136231 0.702812 0.087 Uiso 1 1 calc GR . . . .
C35 C -0.2397(7) -0.2168(6) 0.5955(6) 0.038(3) Uani 1 1 d . . . . .
H35A H -0.276261 -0.236032 0.612965 0.046 Uiso 1 1 calc R . . . .
H35B H -0.270432 -0.195187 0.559043 0.046 Uiso 1 1 calc R . . . .
C36 C -0.1926(8) -0.2681(6) 0.5772(7) 0.044(3) Uani 1 1 d . . . . .
H36A H -0.228114 -0.298194 0.552578 0.066 Uiso 1 1 calc GR . . . .
H36B H -0.158549 -0.287860 0.612974 0.066 Uiso 1 1 calc GR . . . .
H36C H -0.161536 -0.250443 0.554525 0.066 Uiso 1 1 calc GR . . . .
C37 C 0.0586(17) 0.3218(10) 0.7362(19) 0.050(4) Uani 0.54(4) 1 d D U . A 1
H37A H 0.050461 0.322017 0.692889 0.060 Uiso 0.54(4) 1 calc R . . A 1
H37B H 0.111468 0.306983 0.757013 0.060 Uiso 0.54(4) 1 calc R . . A 1
C37A C 0.0666(16) 0.3255(12) 0.770(2) 0.052(5) Uani 0.46(4) 1 d D U . A 2
H37C H 0.110124 0.311468 0.757206 0.063 Uiso 0.46(4) 1 calc R . . A 2
H37D H 0.084694 0.329381 0.813928 0.063 Uiso 0.46(4) 1 calc R . . A 2
C38 C 0.047(3) 0.3867(11) 0.7580(19) 0.054(5) Uani 0.54(4) 1 d D U . A 1
H38A H 0.064867 0.418471 0.735774 0.065 Uiso 0.54(4) 1 calc R . . A 1
H38B H 0.074151 0.391694 0.801149 0.065 Uiso 0.54(4) 1 calc R . . A 1
C38A C 0.035(3) 0.3873(12) 0.740(2) 0.053(5) Uani 0.46(4) 1 d D U . A 2
H38C H 0.070228 0.421618 0.757291 0.064 Uiso 0.46(4) 1 calc R . . A 2
H38D H 0.022462 0.386403 0.696588 0.064 Uiso 0.46(4) 1 calc R . . A 2
C39 C -0.0238(19) -0.3863(9) 0.6962(11) 0.066(5) Uani 0.67(3) 1 d D U . B 1
H39A H -0.000100 -0.370494 0.667073 0.079 Uiso 0.67(3) 1 calc R . . B 1
H39B H -0.080560 -0.386505 0.678112 0.079 Uiso 0.67(3) 1 calc R . . B 1
C39A C 0.040(3) -0.3909(17) 0.721(3) 0.065(5) Uani 0.33(3) 1 d D U . B 2
H39C H 0.094058 -0.398370 0.746110 0.077 Uiso 0.33(3) 1 calc R . . B 2
H39D H 0.039298 -0.374226 0.682078 0.077 Uiso 0.33(3) 1 calc R . . B 2
C40 C 0.010(2) -0.4548(9) 0.7210(17) 0.067(5) Uani 0.67(3) 1 d D U . B 1
H40A H -0.017014 -0.487460 0.693616 0.080 Uiso 0.67(3) 1 calc R . . B 1
H40B H 0.066255 -0.458009 0.728396 0.080 Uiso 0.67(3) 1 calc R . . B 1
C40A C -0.015(4) -0.4530(16) 0.714(3) 0.065(6) Uani 0.33(3) 1 d D U . B 2
H40C H -0.070814 -0.445703 0.695178 0.078 Uiso 0.33(3) 1 calc R . . B 2
H40D H 0.002729 -0.488171 0.695483 0.078 Uiso 0.33(3) 1 calc R . . B 2
C41 C -0.0980(13) -0.5505(12) 0.5629(11) 0.089(7) Uani 1 1 d . . . . .
C42 C -0.0325(16) -0.5208(12) 0.5582(15) 0.117(10) Uani 1 1 d . . . . .
H42 H 0.012801 -0.541334 0.557679 0.140 Uiso 1 1 calc R . . . .
C43 C -0.0410(16) -0.4564(14) 0.5544(13) 0.117(10) Uani 1 1 d . . . . .
H43 H 0.003655 -0.433148 0.557390 0.141 Uiso 1 1 calc R . . . .
C44 C -0.1107(15) -0.4243(12) 0.5465(11) 0.098(7) Uani 1 1 d . . . . .
H44 H -0.114735 -0.382132 0.537842 0.117 Uiso 1 1 calc R . . . .
C45 C -0.1721(13) -0.4569(14) 0.5519(9) 0.092(8) Uani 1 1 d . . . . .
H45 H -0.217968 -0.436661 0.551469 0.110 Uiso 1 1 calc R . . . .
C46 C -0.1667(16) -0.5224(14) 0.5581(9) 0.103(9) Uani 1 1 d . . . . .
H46 H -0.210029 -0.545503 0.558945 0.123 Uiso 1 1 calc R . . . .
C47 C -0.086(2) -0.6224(13) 0.5675(11) 0.178(17) Uani 1 1 d . . . . .
H47A H -0.067716 -0.634397 0.609465 0.267 Uiso 1 1 calc GR . . . .
H47B H -0.048609 -0.634368 0.548270 0.267 Uiso 1 1 calc GR . . . .
H47C H -0.135645 -0.642473 0.547705 0.267 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 -14 0.0455
-10 7 7 0.0605
10 -7 -7 0.0605
9 8 -8 0.0535
3 -11 -9 0.0370
0 4 14 0.0345
4 -7 9 0.0478
-4 -13 2 0.0497
4 13 -2 0.0497
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
O2 Sm1 N2 123.00(19) . . ?
O2 Sm1 N2 123.00(19) . 2_556 ?
O2 Sm1 C1 79.5(2) . . ?
O2 Sm1 C2 104.9(2) . 2_556 ?
O2 Sm1 C2 104.9(2) . . ?
O2 Sm1 C9 104.5(3) . . ?
O2 Sm1 C9 104.5(3) . 2_556 ?
O2 Sm1 C10 78.7(2) . 2_556 ?
O2 Sm1 C10 78.7(2) . . ?
N1 Sm1 O2 122.5(2) 2_556 . ?
N1 Sm1 O2 122.5(2) . . ?
N1 Sm1 N1 115.0(4) 2_556 . ?
N1 Sm1 N2 72.5(3) 2_556 . ?
N1 Sm1 N2 72.5(3) . 2_556 ?
N1 Sm1 N2 73.4(3) . . ?
N1 Sm1 N2 73.4(3) 2_556 2_556 ?
N1 Sm1 C1 83.1(3) . . ?
N1 Sm1 C1 108.3(3) 2_556 . ?
N1 Sm1 C2 61.4(3) 2_556 2_556 ?
N1 Sm1 C2 61.4(3) . . ?
N1 Sm1 C2 101.7(3) 2_556 . ?
N1 Sm1 C2 101.7(3) . 2_556 ?
N1 Sm1 C9 100.6(3) . 2_556 ?
N1 Sm1 C9 63.1(3) . . ?
N1 Sm1 C9 100.6(3) 2_556 . ?
N1 Sm1 C9 63.1(3) 2_556 2_556 ?
N1 Sm1 C10 106.0(3) 2_556 . ?
N1 Sm1 C10 86.3(3) . . ?
N1 Sm1 C10 106.0(3) . 2_556 ?
N1 Sm1 C10 86.3(3) 2_556 2_556 ?
N2 Sm1 N2 114.0(4) . 2_556 ?
N2 Sm1 C1 45.6(3) 2_556 . ?
N2 Sm1 C1 153.8(3) . . ?
N2 Sm1 C2 126.9(3) 2_556 2_556 ?
N2 Sm1 C2 126.9(3) . . ?
N2 Sm1 C2 28.4(3) . 2_556 ?
N2 Sm1 C2 28.4(3) 2_556 . ?
N2 Sm1 C9 127.5(3) 2_556 . ?
N2 Sm1 C9 127.5(3) . 2_556 ?
N2 Sm1 C9 28.3(3) 2_556 2_556 ?
N2 Sm1 C9 28.3(3) . . ?
N2 Sm1 C10 155.5(3) . 2_556 ?
N2 Sm1 C10 45.9(3) . . ?
N2 Sm1 C10 155.5(3) 2_556 . ?
N2 Sm1 C10 45.9(3) 2_556 2_556 ?
C2 Sm1 C1 27.1(3) . . ?
C2 Sm1 C1 169.7(4) 2_556 . ?
C2 Sm1 C2 150.2(5) 2_556 . ?
C2 Sm1 C10 144.2(4) 2_556 2_556 ?
C2 Sm1 C10 44.7(4) . 2_556 ?
C2 Sm1 C10 144.2(4) . . ?
C2 Sm1 C10 44.7(4) 2_556 . ?
C9 Sm1 C1 45.3(3) 2_556 . ?
C9 Sm1 C1 142.6(4) . . ?
C9 Sm1 C2 124.5(4) 2_556 2_556 ?
C9 Sm1 C2 124.5(4) . . ?
C9 Sm1 C2 46.0(4) . 2_556 ?
C9 Sm1 C2 46.0(4) 2_556 . ?
C9 Sm1 C9 151.1(5) . 2_556 ?
C9 Sm1 C10 28.0(3) . . ?
C9 Sm1 C10 168.8(4) 2_556 . ?
C9 Sm1 C10 28.0(3) 2_556 2_556 ?
C9 Sm1 C10 168.8(4) . 2_556 ?
C10 Sm1 C1 26.6(3) 2_556 . ?
C10 Sm1 C1 145.4(3) . . ?
C10 Sm1 C10 157.4(5) 2_556 . ?
O1 Sm2 O1 77.9(3) 2_556 . ?
O1 Sm2 N1 90.9(3) . . ?
O1 Sm2 N1 97.0(3) 2_556 . ?
O1 Sm2 N3 96.0(3) . . ?
O1 Sm2 N3 92.7(3) 2_556 . ?
O1 Sm2 C4 121.6(3) 2_556 . ?
O1 Sm2 C4 86.2(3) . . ?
O1 Sm2 C5 141.4(3) 2_556 . ?
O1 Sm2 C5 108.2(4) . . ?
O1 Sm2 C6 121.3(3) 2_556 . ?
O1 Sm2 C6 132.6(3) . . ?
O1 Sm2 C7 119.0(3) . . ?
O1 Sm2 C7 96.5(3) 2_556 . ?
O1 Sm2 C22 96.2(3) . . ?
O1 Sm2 C22 119.3(3) 2_556 . ?
O1 Sm2 C23 121.0(4) . . ?
O1 Sm2 C23 132.9(3) 2_556 . ?
O1 Sm2 C24 140.8(3) . . ?
O1 Sm2 C24 109.6(3) 2_556 . ?
O1 Sm2 C25 121.6(3) . . ?
O1 Sm2 C25 86.8(3) 2_556 . ?
N1 Sm2 N3 169.1(3) . . ?
N1 Sm2 C4 26.9(3) . . ?
N1 Sm2 C25 147.3(3) . . ?
C4 Sm2 N3 145.1(3) . . ?
C5 Sm2 N1 46.0(3) . . ?
C5 Sm2 N3 123.4(3) . . ?
C5 Sm2 C4 27.6(3) . . ?
C5 Sm2 C24 89.8(3) . . ?
C5 Sm2 C25 117.8(3) . . ?
C6 Sm2 N1 47.2(3) . . ?
C6 Sm2 N3 122.9(3) . . ?
C6 Sm2 C4 46.5(3) . . ?
C6 Sm2 C5 29.2(4) . . ?
C6 Sm2 C7 28.3(3) . . ?
C6 Sm2 C24 77.8(3) . . ?
C6 Sm2 C25 103.6(3) . . ?
C7 Sm2 N1 28.7(3) . . ?
C7 Sm2 N3 144.9(3) . . ?
C7 Sm2 C4 45.4(4) . . ?
C7 Sm2 C5 46.4(4) . . ?
C7 Sm2 C24 98.8(3) . . ?
C7 Sm2 C25 118.6(3) . . ?
C22 Sm2 N1 143.7(3) . . ?
C22 Sm2 N3 27.1(3) . . ?
C22 Sm2 C4 118.1(3) . . ?
C22 Sm2 C5 98.3(3) . . ?
C22 Sm2 C6 106.8(3) . . ?
C22 Sm2 C7 134.8(3) . . ?
C22 Sm2 C23 28.2(3) . . ?
C22 Sm2 C24 45.7(4) . . ?
C22 Sm2 C25 45.2(3) . . ?
C23 Sm2 N1 122.8(3) . . ?
C23 Sm2 N3 46.3(3) . . ?
C23 Sm2 C4 103.5(3) . . ?
C23 Sm2 C5 77.9(3) . . ?
C23 Sm2 C6 79.6(3) . . ?
C23 Sm2 C7 107.0(4) . . ?
C23 Sm2 C24 28.1(4) . . ?
C23 Sm2 C25 46.1(4) . . ?
C24 Sm2 N1 124.6(3) . . ?
C24 Sm2 N3 46.4(3) . . ?
C24 Sm2 C4 117.4(3) . . ?
C24 Sm2 C25 28.1(3) . . ?
C25 Sm2 N3 28.2(3) . . ?
C25 Sm2 C4 145.4(3) . . ?
O3 Sm3 N4 122.69(18) . 2_556 ?
O3 Sm3 N4 122.69(18) . . ?
O3 Sm3 C19 78.4(2) . . ?
O3 Sm3 C20 104.0(2) . 2_556 ?
O3 Sm3 C20 104.0(2) . . ?
O3 Sm3 C27 104.6(3) . . ?
O3 Sm3 C27 104.6(3) . 2_556 ?
O3 Sm3 C28 78.9(2) . . ?
O3 Sm3 C28 78.9(2) . 2_556 ?
N3 Sm3 O3 120.97(18) . . ?
N3 Sm3 O3 120.97(18) 2_556 . ?
N3 Sm3 N3 118.1(4) 2_556 . ?
N3 Sm3 N4 73.0(3) 2_556 . ?
N3 Sm3 N4 74.7(3) 2_556 2_556 ?
N3 Sm3 N4 73.0(3) . 2_556 ?
N3 Sm3 N4 74.7(3) . . ?
N3 Sm3 C19 83.7(3) . . ?
N3 Sm3 C19 108.5(4) 2_556 . ?
N3 Sm3 C20 103.2(3) 2_556 . ?
N3 Sm3 C20 61.5(3) . . ?
N3 Sm3 C20 61.5(3) 2_556 2_556 ?
N3 Sm3 C20 103.2(3) . 2_556 ?
N3 Sm3 C27 101.2(3) . 2_556 ?
N3 Sm3 C27 62.9(4) . . ?
N3 Sm3 C27 62.9(4) 2_556 2_556 ?
N3 Sm3 C27 101.2(3) 2_556 . ?
N3 Sm3 C28 107.0(3) 2_556 . ?
N3 Sm3 C28 84.6(3) . . ?
N3 Sm3 C28 107.0(3) . 2_556 ?
N3 Sm3 C28 84.6(3) 2_556 2_556 ?
N4 Sm3 N4 114.6(4) 2_556 . ?
N4 Sm3 C19 155.5(3) . . ?
N4 Sm3 C19 46.2(3) 2_556 . ?
N4 Sm3 C20 128.0(3) . . ?
N4 Sm3 C20 128.0(3) 2_556 2_556 ?
N4 Sm3 C20 28.7(3) 2_556 . ?
N4 Sm3 C20 28.7(3) . 2_556 ?
N4 Sm3 C27 127.3(3) 2_556 . ?
N4 Sm3 C27 127.3(3) . 2_556 ?
N4 Sm3 C27 28.5(3) . . ?
N4 Sm3 C27 28.5(3) 2_556 2_556 ?
N4 Sm3 C28 154.6(3) 2_556 . ?
N4 Sm3 C28 154.6(3) . 2_556 ?
N4 Sm3 C28 45.9(3) 2_556 2_556 ?
N4 Sm3 C28 45.9(3) . . ?
C20 Sm3 C19 169.6(4) 2_556 . ?
C20 Sm3 C19 27.6(3) . . ?
C20 Sm3 C20 152.0(5) . 2_556 ?
C20 Sm3 C27 124.4(3) 2_556 2_556 ?
C20 Sm3 C27 46.6(3) 2_556 . ?
C20 Sm3 C27 124.4(3) . . ?
C20 Sm3 C27 46.6(3) . 2_556 ?
C20 Sm3 C28 142.5(3) 2_556 2_556 ?
C20 Sm3 C28 142.5(3) . . ?
C20 Sm3 C28 45.6(3) 2_556 . ?
C20 Sm3 C28 45.6(3) . 2_556 ?
C27 Sm3 C19 45.7(4) 2_556 . ?
C27 Sm3 C19 143.1(4) . . ?
C27 Sm3 C27 150.7(5) 2_556 . ?
C27 Sm3 C28 169.8(4) . 2_556 ?
C27 Sm3 C28 27.5(3) 2_556 2_556 ?
C27 Sm3 C28 27.5(3) . . ?
C27 Sm3 C28 169.8(4) 2_556 . ?
C28 Sm3 C19 144.1(3) . . ?
C28 Sm3 C19 27.5(3) 2_556 . ?
C28 Sm3 C28 157.8(4) . 2_556 ?
Sm2 O1 Sm2 102.1(3) 2_556 . ?
C37 O2 Sm1 126.0(10) 2_556 . ?
C37 O2 Sm1 126.0(10) . . ?
C37 O2 C37 108(2) 2_556 . ?
C37 O2 C37A 29.8(16) 2_556 2_556 ?
C37 O2 C37A 96.6(16) . 2_556 ?
C37A O2 Sm1 129.9(12) 2_556 . ?
C37A O2 Sm1 129.9(12) . . ?
C37A O2 C37A 100(2) 2_556 . ?
C39 O3 Sm3 121.4(10) 2_556 . ?
C39 O3 Sm3 121.4(10) . . ?
C39 O3 C39 117(2) . 2_556 ?
C39 O3 C39A 94(3) . 2_556 ?
C39 O3 C39A 47(2) 2_556 2_556 ?
C39A O3 Sm3 125.9(19) 2_556 . ?
C39A O3 Sm3 125.9(19) . . ?
Sm1 N1 Sm2 116.7(4) . . ?
C4 N1 Sm1 128.5(8) . . ?
C4 N1 Sm2 77.9(6) . . ?
C4 N1 C7 107.3(10) . . ?
C7 N1 Sm1 124.0(7) . . ?
C7 N1 Sm2 75.2(6) . . ?
C2 N2 Sm1 79.6(6) 2_556 . ?
C9 N2 Sm1 79.2(6) . . ?
C9 N2 C2 108.0(10) . 2_556 ?
Sm3 N3 Sm2 115.3(3) . . ?
C22 N3 Sm2 72.7(6) . . ?
C22 N3 Sm3 129.3(8) . . ?
C22 N3 C25 105.6(9) . . ?
C25 N3 Sm2 75.5(5) . . ?
C25 N3 Sm3 125.1(7) . . ?
C20 N4 Sm3 80.9(6) 2_556 . ?
C27 N4 Sm3 81.2(7) . . ?
C27 N4 C20 109.3(9) . 2_556 ?
C2 C1 Sm1 69.6(7) . . ?
C10 C1 Sm1 75.2(7) 2_556 . ?
C10 C1 C2 107.1(11) 2_556 . ?
N2 C2 Sm1 72.0(6) 2_556 . ?
N2 C2 C1 109.4(11) 2_556 . ?
N2 C2 C3 120.6(10) 2_556 . ?
C1 C2 Sm1 83.4(7) . . ?
C1 C2 C3 129.5(11) . . ?
C3 C2 Sm1 117.5(8) . . ?
C2 C3 C4 110.2(9) . . ?
C2 C3 C11 110.4(10) . . ?
C2 C3 C13 110.3(10) . . ?
C4 C3 C11 107.7(11) . . ?
C4 C3 C13 109.9(10) . . ?
C13 C3 C11 108.3(10) . . ?
N1 C4 Sm2 75.1(6) . . ?
N1 C4 C3 120.6(10) . . ?
N1 C4 C5 110.7(11) . . ?
C3 C4 Sm2 124.7(7) . . ?
C5 C4 Sm2 74.5(7) . . ?
C5 C4 C3 128.1(11) . . ?
C4 C5 Sm2 77.8(7) . . ?
C4 C5 C6 107.3(11) . . ?
C6 C5 Sm2 74.7(7) . . ?
C5 C6 Sm2 76.2(7) . . ?
C7 C6 Sm2 76.5(7) . . ?
C7 C6 C5 105.8(11) . . ?
N1 C7 Sm2 76.1(6) . . ?
N1 C7 C8 122.8(10) . . ?
C6 C7 Sm2 75.2(7) . . ?
C6 C7 N1 108.7(11) . . ?
C6 C7 C8 128.3(11) . . ?
C8 C7 Sm2 119.2(7) . . ?
C7 C8 C9 110.4(10) . . ?
C7 C8 C15 110.0(10) . . ?
C7 C8 C17 108.4(10) . . ?
C9 C8 C15 108.0(10) . . ?
C9 C8 C17 110.8(10) . . ?
C15 C8 C17 109.2(11) . . ?
N2 C9 Sm1 72.5(6) . . ?
N2 C9 C8 122.6(11) . . ?
N2 C9 C10 107.5(11) . . ?
C8 C9 Sm1 116.9(7) . . ?
C10 C9 Sm1 81.7(7) . . ?
C10 C9 C8 129.5(12) . . ?
C1 C10 Sm1 78.3(7) 2_556 . ?
C1 C10 C9 108.0(11) 2_556 . ?
C9 C10 Sm1 70.3(6) . . ?
C12 C11 C3 114.4(11) . . ?
C14 C13 C3 113.6(11) . . ?
C16 C15 C8 116.1(11) . . ?
C18 C17 C8 115.9(11) . . ?
C20 C19 Sm3 71.9(7) . . ?
C20 C19 C28 107.1(12) . 2_556 ?
C28 C19 Sm3 75.4(8) 2_556 . ?
N4 C20 Sm3 70.4(6) 2_556 . ?
N4 C20 C19 107.4(10) 2_556 . ?
N4 C20 C21 122.8(10) 2_556 . ?
C19 C20 Sm3 80.5(7) . . ?
C19 C20 C21 129.8(11) . . ?
C21 C20 Sm3 116.0(8) . . ?
C20 C21 C22 110.5(10) . . ?
C20 C21 C29 107.8(11) . . ?
C20 C21 C31 111.3(10) . . ?
C22 C21 C31 109.7(11) . . ?
C29 C21 C22 109.8(9) . . ?
C29 C21 C31 107.7(10) . . ?
N3 C22 Sm2 80.3(6) . . ?
N3 C22 C21 119.8(10) . . ?
N3 C22 C23 112.2(11) . . ?
C21 C22 Sm2 120.2(7) . . ?
C23 C22 Sm2 76.5(7) . . ?
C23 C22 C21 127.1(11) . . ?
C22 C23 Sm2 75.3(7) . . ?
C22 C23 C24 106.5(11) . . ?
C24 C23 Sm2 77.4(7) . . ?
C23 C24 Sm2 74.5(7) . . ?
C23 C24 C25 107.6(11) . . ?
C25 C24 Sm2 77.2(6) . . ?
N3 C25 Sm2 76.3(5) . . ?
N3 C25 C26 122.6(9) . . ?
C24 C25 Sm2 74.7(6) . . ?
C24 C25 N3 108.0(11) . . ?
C24 C25 C26 128.5(11) . . ?
C26 C25 Sm2 123.7(8) . . ?
C25 C26 C27 112.1(10) . . ?
C25 C26 C33 110.8(10) . . ?
C25 C26 C35 109.1(10) . . ?
C27 C26 C33 108.6(10) . . ?
C27 C26 C35 108.0(10) . . ?
C33 C26 C35 108.1(10) . . ?
N4 C27 Sm3 70.4(6) . . ?
N4 C27 C26 120.8(11) . . ?
N4 C27 C28 107.0(12) . . ?
C26 C27 Sm3 115.4(8) . . ?
C28 C27 Sm3 79.6(7) . . ?
C28 C27 C26 132.1(12) . . ?
C19 C28 Sm3 77.1(8) 2_556 . ?
C27 C28 Sm3 72.9(7) . . ?
C27 C28 C19 108.9(12) . 2_556 ?
C30 C29 C21 115.9(11) . . ?
C32 C31 C21 114.6(11) . . ?
C34 C33 C26 115.3(10) . . ?
C36 C35 C26 115.5(11) . . ?
O2 C37 C38 106.7(19) . . ?
O2 C37A C38A 106(2) . . ?
C37 C38 C38 99(2) . 2_556 ?
C38A C38A C37A 95(3) 2_556 . ?
O3 C39 C40 100.4(19) . . ?
O3 C39A C40A 98(3) . . ?
C40 C40 C39 99(2) 2_556 . ?
C40A C40A C39A 85(4) 2_556 . ?
C42 C41 C47 112(2) . . ?
C46 C41 C42 125(3) . . ?
C46 C41 C47 123(3) . . ?
C41 C42 C43 113(2) . . ?
C44 C43 C42 125(3) . . ?
C45 C44 C43 117(3) . . ?
C44 C45 C46 120(2) . . ?
C41 C46 C45 119(2) . . ?
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 O2 2.594(11) . ?
Sm1 N1 2.568(9) 2_556 ?
Sm1 N1 2.568(9) . ?
Sm1 N2 2.763(9) . ?
Sm1 N2 2.763(9) 2_556 ?
Sm1 C1 3.029(13) . ?
Sm1 C2 2.858(11) . ?
Sm1 C2 2.858(11) 2_556 ?
Sm1 C9 2.846(12) . ?
Sm1 C9 2.846(12) 2_556 ?
Sm1 C10 2.991(11) . ?
Sm1 C10 2.991(11) 2_556 ?
Sm2 O1 2.441(9) . ?
Sm2 O1 2.413(8) 2_556 ?
Sm2 N1 2.896(9) . ?
Sm2 N3 2.933(7) . ?
Sm2 C4 2.930(11) . ?
Sm2 C5 2.888(13) . ?
Sm2 C6 2.868(13) . ?
Sm2 C7 2.884(11) . ?
Sm2 C22 2.841(11) . ?
Sm2 C23 2.856(11) . ?
Sm2 C24 2.892(11) . ?
Sm2 C25 2.923(11) . ?
Sm3 O3 2.627(14) . ?
Sm3 N3 2.531(9) . ?
Sm3 N3 2.531(9) 2_556 ?
Sm3 N4 2.750(10) 2_556 ?
Sm3 N4 2.750(10) . ?
Sm3 C19 2.991(13) . ?
Sm3 C20 2.883(11) 2_556 ?
Sm3 C20 2.883(11) . ?
Sm3 C27 2.884(13) 2_556 ?
Sm3 C27 2.884(12) . ?
Sm3 C28 2.969(12) 2_556 ?
Sm3 C28 2.969(12) . ?
O2 C37 1.48(2) . ?
O2 C37 1.48(2) 2_556 ?
O2 C37A 1.48(2) . ?
O2 C37A 1.48(2) 2_556 ?
O3 C39 1.39(2) . ?
O3 C39 1.39(2) 2_556 ?
O3 C39A 1.40(3) . ?
O3 C39A 1.40(3) 2_556 ?
N1 C4 1.356(14) . ?
N1 C7 1.432(15) . ?
N2 C2 1.382(14) 2_556 ?
N2 C9 1.373(15) . ?
N3 C22 1.354(14) . ?
N3 C25 1.428(15) . ?
N4 C20 1.402(14) 2_556 ?
N4 C27 1.392(16) . ?
C1 C2 1.387(16) . ?
C1 C10 1.383(18) 2_556 ?
C2 C3 1.519(17) . ?
C3 C4 1.535(18) . ?
C3 C11 1.551(15) . ?
C3 C13 1.546(16) . ?
C4 C5 1.391(16) . ?
C5 C6 1.449(19) . ?
C6 C7 1.404(16) . ?
C7 C8 1.505(17) . ?
C8 C9 1.523(18) . ?
C8 C15 1.547(16) . ?
C8 C17 1.552(16) . ?
C9 C10 1.419(17) . ?
C11 C12 1.544(19) . ?
C13 C14 1.493(19) . ?
C15 C16 1.505(19) . ?
C17 C18 1.525(17) . ?
C19 C20 1.405(16) . ?
C19 C28 1.415(17) 2_556 ?
C20 C21 1.499(16) . ?
C21 C22 1.546(17) . ?
C21 C29 1.540(16) . ?
C21 C31 1.557(16) . ?
C22 C23 1.386(16) . ?
C23 C24 1.395(18) . ?
C24 C25 1.411(16) . ?
C25 C26 1.479(17) . ?
C26 C27 1.505(18) . ?
C26 C33 1.543(17) . ?
C26 C35 1.560(17) . ?
C27 C28 1.393(17) . ?
C29 C30 1.514(18) . ?
C31 C32 1.53(2) . ?
C33 C34 1.54(2) . ?
C35 C36 1.534(18) . ?
C37 C38 1.53(3) . ?
C37A C38A 1.53(3) . ?
C38 C38 1.62(9) 2_556 ?
C38A C38A 1.47(10) 2_556 ?
C39 C40 1.63(3) . ?
C39A C40A 1.64(3) . ?
C40 C40 1.50(8) 2_556 ?
C40A C40A 1.60(15) 2_556 ?
C41 C42 1.37(3) . ?
C41 C46 1.35(3) . ?
C41 C47 1.56(3) . ?
C42 C43 1.40(3) . ?
C43 C44 1.39(3) . ?
C44 C45 1.35(3) . ?
C45 C46 1.42(3) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5896(19) 12642 28270 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4104(19) 0 28270 nmt 1.0001 0.0002 0.0001 0.0001 -0.9998 -0.0002 -0.8313
0.0000 -1.0003
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0021 -3.9977 -13.9939 -0.3397 -0.9615 0.0020
-10.0042 6.9935 7.0038 -0.6882 0.5953 0.4447
10.0042 -6.9935 -7.0038 0.6882 -0.5953 -0.4447
8.9975 8.0005 -8.0002 -0.0966 -0.1022 -0.9949
3.0054 -10.9943 -8.9993 0.3552 -0.9103 0.1463
-0.0021 3.9977 13.9939 0.3397 0.9615 -0.0020
4.0032 -6.9965 8.9921 0.9071 0.2905 0.1250
-3.9947 -12.9966 1.9992 0.4159 -0.3964 0.8045
3.9947 12.9966 -1.9992 -0.4159 0.3964 -0.8045
