#------------------------------------------------------------------------------
#$Date: 2024-07-05 17:05:55 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 292915 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/13/1571323.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_1571323
loop_
_publ_author_name
'Jori, Nadir'
'Moreno, Juan J.'
'Shivaraam, R. A. Keerthi'
'Rajeshkumar, Thayalan'
'Scopelliti, Rosario'
'Maron, Laurent'
'Campos, Jesús'
'Mazzanti, Marinella'
_publ_section_title
;
 Iron promoted end-on dinitrogen-bridging in heterobimetallic complexes of
 uranium and lanthanides.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              6842
_journal_page_last               6852
_journal_paper_doi               10.1039/d4sc01050g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C38 H102 Fe N5 P4 Si6 Sm'
_chemical_formula_sum            'C38 H102 Fe N5 P4 Si6 Sm'
_chemical_formula_weight         1127.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-01 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.235(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8173(5)
_cell_length_b                   18.0593(7)
_cell_length_c                   27.8343(12)
_cell_measurement_reflns_used    34744
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.1840
_cell_measurement_theta_min      2.4880
_cell_volume                     5930.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  54.00   0.50    1.50    --   66.21 -95.00-150.00   52
  2  ω     29.00  75.00   0.50    1.50    --   66.21 -95.00-120.00   92
  3  ω     28.00  72.00   0.50    1.50    --   66.21 -95.00-180.00   88
  4  ω     28.00  73.00   0.50    1.50    --   66.21 -95.00  60.00   90
  5  ω   -110.00 -84.00   0.50    1.50    --  -66.84 -15.00-180.00   52
  6  ω    -64.00 -29.00   0.50    1.50    --  -66.84 125.00 -30.00   70
  7  ω   -112.00 -41.00   0.50    1.50    --  -66.84 -15.00  60.00  142
  8  ω   -104.00 -72.00   0.50    1.50    --  -66.84   0.00 -90.00   64
  9  ω    -99.00 -73.00   0.50    1.50    --  -66.84   0.00-180.00   52
 10  ω    -71.00 -37.00   0.50    1.50    --  -66.84 -15.00-180.00   68
 11  ω   -104.00 -73.00   0.50    1.50    --  -66.84   0.00 -60.00   62
 12  ω    -62.00 -36.00   0.50    1.50    --  -66.84 125.00 -90.00   52
 13  ω    -97.00 -48.00   0.50    1.50    --  -69.31 -15.00 120.00   98
 14  ω    -97.00 -33.00   0.50    1.50    --  -69.31   0.00 150.00  128
 15  ω   -106.00 -72.00   0.50    1.50    --  -69.31   0.00  60.00   68
 16  ω     33.00  73.00   0.50    1.50    --   69.48 -95.00 -30.00   80
 17  ω     36.00  96.00   0.50    1.50    --   69.48-125.00 120.00  120
 18  ω     33.00  70.00   0.50    1.50    --   69.48 -95.00 120.00   74
 19  ω   -104.00 -46.00   0.50    1.50    --  -74.00 130.00-168.28  116
 20  ω   -101.00 -44.00   0.50    1.50    --  -74.78 128.00  93.77  114
 21  ω   -109.00 -81.00   0.50    1.50    --  -74.78 135.00 -79.83   56
 22  ω    -68.00 -37.00   0.50    1.50    --  -74.78 143.00 164.37   62
 23  ω   -112.00 -86.00   0.50    1.50    --  -74.78 143.00 164.37   52
 24  ω   -106.00 -33.00   0.50    1.50    --  -74.78 133.00-130.86  146
 25  ω    -81.00 -55.00   0.50    1.50    --  -74.78 149.00  21.75   52
 26  ω   -118.00 -92.00   0.50    1.50    --  -74.78 149.00  21.75   52
 27  ω    -67.00 -32.00   0.50    1.50    --  -74.78 135.00 -79.83   70
 28  ω   -122.00 -49.00   0.50    1.50    --  -74.78 158.00 -69.47  146
 29  ω     80.00 105.00   0.50    1.50    --   78.10-125.00-180.00   50
 30  ω     80.00 105.00   0.50    1.50    --   78.10-125.00 -30.00   50
 31  ω     51.00  76.00   0.50    1.50    --   78.10-125.00 -30.00   50
 32  ω     49.00 105.00   0.50    1.50    --   78.10-125.00  90.00  112
 33  ω     53.00  91.00   0.50    1.50    --   78.10  15.00  90.00   76
 34  ω     48.00 120.00   0.50    1.50    --   78.10  15.00-150.00  144
 35  ω     80.00 115.00   0.50    1.50    --   78.10  15.00 -30.00   70
 36  ω     42.00 105.00   0.50    1.50    --   78.10-125.00-120.00  126
 37  ω     59.00 122.00   0.50    1.50    --   78.10  15.00 120.00  126
 38  ω     79.00 104.00   0.50    1.50    --   78.10-125.00 150.00   50
 39  ω     45.00  71.00   0.50    1.50    --   78.10-125.00 150.00   52
 40  ω     80.00 105.00   0.50    1.50    --   78.10-125.00  60.00   50
 41  ω     79.00 104.00   0.50    1.50    --   78.10-125.00 -90.00   50
 42  ω     80.00 105.00   0.50    1.50    --   78.10-125.00   0.00   50
 43  ω     80.00 105.00   0.50    1.50    --   78.10-125.00 120.00   50
 44  ω     80.00 105.00   0.50    1.50    --   78.10-125.00-150.00   50
 45  ω     80.00 105.00   0.50    1.50    --   78.10-125.00 -60.00   50
 46  ω     39.00 105.00   0.50    1.50    --   78.10-125.00  30.00  132
 47  ω     46.00  71.00   0.50    1.50    --   78.10-125.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0100118000
_diffrn_orient_matrix_UB_12      -0.0542392000
_diffrn_orient_matrix_UB_13      -0.0422154000
_diffrn_orient_matrix_UB_21      -0.1202905000
_diffrn_orient_matrix_UB_22      0.0214092000
_diffrn_orient_matrix_UB_23      -0.0195443000
_diffrn_orient_matrix_UB_31      0.0501526000
_diffrn_orient_matrix_UB_32      0.0621903000
_diffrn_orient_matrix_UB_33      -0.0301135000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            94924
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.015
_diffrn_reflns_theta_min         2.918
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.715
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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            'clear dark orange'
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.028
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         11946
_refine_ls_number_restraints     569
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0843
_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)+(0.1280P)²+7.7564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9259
_reflns_number_total             11946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01050g2.cif
_cod_data_source_block           nj1141
_cod_depositor_comments
'Adding full bibliography for 1571317--1571325.cif.'
_cod_database_code               1571323
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C38 H102 N5 P4 Si6 Sm1 Fe1'
_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   0.311
_shelx_estimated_absorpt_t_min   0.122
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35-C36 = C33-C34 = C30-C29 = C32-C31
 1.54 with sigma of 0.02
 P3-C36
 2.9 with sigma of 0.02
 P3-C32
 2.9 with sigma of 0.02
 P3-C31 \\sim P3-C29 \\sim P3-C35 \\sim P3-C33
 with sigma of 0.02
 C33-C29 \\sim C35-C31
 with sigma of 0.02
 P2-C24 \\sim P1-C23 \\sim P3-C37 \\sim P4-C38
 with sigma of 0.02
3. Rigid bond restraints
 P3, C37
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B),
 C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B)
7.b Me refined with riding coordinates:
 C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C),
 C28(H28A,H28B,H28C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C)
;
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.740
_oxdiff_exptl_absorpt_empirical_full_min 0.380
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.25794(3) 0.26666(2) 0.38995(2) 0.03645(13) Uani 1 1 d . . . . .
Fe1 Fe 0.27898(9) 0.23099(5) 0.58245(3) 0.0418(2) Uani 1 1 d . . . . .
P1 P 0.09103(16) 0.21917(10) 0.58081(7) 0.0495(4) Uani 1 1 d D . . . .
P2 P 0.2581(2) 0.33298(11) 0.62386(7) 0.0633(5) Uani 1 1 d D . . . .
P3 P 0.46735(16) 0.23664(10) 0.58903(7) 0.0493(4) Uani 1 1 d D U . . .
P4 P 0.2959(2) 0.12984(13) 0.62723(9) 0.0750(6) Uani 1 1 d D . . . .
Si1 Si 0.21449(17) 0.07937(10) 0.39289(6) 0.0473(4) Uani 1 1 d . . . . .
Si2 Si 0.04276(17) 0.15652(12) 0.32868(8) 0.0552(5) Uani 1 1 d . . . . .
Si3 Si 0.05503(16) 0.39818(12) 0.39644(7) 0.0537(5) Uani 1 1 d . . . . .
Si4 Si 0.20382(17) 0.43114(11) 0.31652(8) 0.0542(5) Uani 1 1 d . . . . .
Si5 Si 0.4816(2) 0.20806(13) 0.31552(9) 0.0661(6) Uani 1 1 d . . . . .
Si6 Si 0.52313(16) 0.32999(13) 0.38703(8) 0.0576(5) Uani 1 1 d . . . . .
N1 N 0.2738(5) 0.2537(3) 0.4788(2) 0.0456(11) Uani 1 1 d . . . . .
N2 N 0.2775(5) 0.2426(3) 0.5198(2) 0.0429(11) Uani 1 1 d . . . . .
N3 N 0.1624(5) 0.1598(3) 0.36706(19) 0.0437(9) Uani 1 1 d . . . . .
N4 N 0.1667(4) 0.3737(3) 0.3625(2) 0.0443(10) Uani 1 1 d . . . . .
N5 N 0.4348(5) 0.2652(3) 0.3600(2) 0.0498(11) Uani 1 1 d . . . . .
C1 C 0.2675(8) 0.0090(4) 0.3501(3) 0.069(2) Uani 1 1 d . . . . .
H1A H 0.204495 -0.007941 0.328405 0.104 Uiso 1 1 calc R U . . .
H1B H 0.299608 -0.033264 0.368238 0.104 Uiso 1 1 calc R U . . .
H1C H 0.326067 0.031358 0.331164 0.104 Uiso 1 1 calc R U . . .
C2 C 0.1067(8) 0.0302(4) 0.4281(3) 0.0665(19) Uani 1 1 d . . . . .
H2A H 0.079927 0.063438 0.452891 0.100 Uiso 1 1 calc R U . . .
H2B H 0.141210 -0.013813 0.443461 0.100 Uiso 1 1 calc R U . . .
H2C H 0.042527 0.015216 0.406438 0.100 Uiso 1 1 calc R U . . .
C3 C 0.3383(7) 0.0988(4) 0.4351(3) 0.0584(16) Uani 1 1 d . . . . .
H3A H 0.392747 0.129790 0.419026 0.088 Uiso 1 1 calc R U . . .
H3B H 0.374533 0.052076 0.445118 0.088 Uiso 1 1 calc R U . . .
H3C H 0.312790 0.124835 0.463443 0.088 Uiso 1 1 calc R U . . .
C4 C -0.0922(7) 0.1628(6) 0.3618(4) 0.081(2) Uani 1 1 d . . . . .
H4A H -0.090434 0.125948 0.387651 0.122 Uiso 1 1 calc R U . . .
H4B H -0.157458 0.153311 0.339319 0.122 Uiso 1 1 calc R U . . .
H4C H -0.098783 0.212476 0.375561 0.122 Uiso 1 1 calc R U . . .
C5 C 0.0315(8) 0.0705(5) 0.2898(3) 0.077(2) Uani 1 1 d . . . . .
H5A H 0.101927 0.063829 0.273350 0.116 Uiso 1 1 calc R U . . .
H5B H -0.032105 0.075789 0.265933 0.116 Uiso 1 1 calc R U . . .
H5C H 0.018870 0.027205 0.310110 0.116 Uiso 1 1 calc R U . . .
C6 C 0.0414(8) 0.2352(5) 0.2844(4) 0.072(2) Uani 1 1 d . . . . .
H6A H 0.047936 0.282298 0.301825 0.108 Uiso 1 1 calc R U . . .
H6B H -0.029714 0.234388 0.264523 0.108 Uiso 1 1 calc R U . . .
H6C H 0.105420 0.229957 0.263721 0.108 Uiso 1 1 calc R U . . .
C7 C -0.0875(7) 0.4027(6) 0.3632(3) 0.077(2) Uani 1 1 d . . . . .
H7A H -0.097472 0.359340 0.342231 0.115 Uiso 1 1 calc R U . . .
H7B H -0.092335 0.447870 0.343634 0.115 Uiso 1 1 calc R U . . .
H7C H -0.146957 0.403360 0.386321 0.115 Uiso 1 1 calc R U . . .
C8 C 0.0796(8) 0.4878(5) 0.4291(3) 0.073(2) Uani 1 1 d . . . . .
H8A H 0.154949 0.487320 0.445756 0.109 Uiso 1 1 calc R U . . .
H8B H 0.021863 0.494247 0.452721 0.109 Uiso 1 1 calc R U . . .
H8C H 0.074846 0.528831 0.406055 0.109 Uiso 1 1 calc R U . . .
C9 C 0.0381(7) 0.3254(5) 0.4444(3) 0.070(2) Uani 1 1 d . . . . .
H9A H 0.031010 0.276455 0.429288 0.106 Uiso 1 1 calc R U . . .
H9B H -0.030103 0.335934 0.461667 0.106 Uiso 1 1 calc R U . . .
H9C H 0.104586 0.326020 0.467090 0.106 Uiso 1 1 calc R U . . .
C10 C 0.0809(8) 0.4704(6) 0.2804(4) 0.085(3) Uani 1 1 d . . . . .
H10A H 0.026654 0.430879 0.271912 0.127 Uiso 1 1 calc R U . . .
H10B H 0.107290 0.492857 0.251033 0.127 Uiso 1 1 calc R U . . .
H10C H 0.044006 0.508246 0.299381 0.127 Uiso 1 1 calc R U . . .
C11 C 0.2867(7) 0.3800(5) 0.2721(3) 0.0632(19) Uani 1 1 d . . . . .
H11A H 0.344043 0.349170 0.289194 0.095 Uiso 1 1 calc R U . . .
H11B H 0.324100 0.415545 0.251573 0.095 Uiso 1 1 calc R U . . .
H11C H 0.235549 0.348543 0.252090 0.095 Uiso 1 1 calc R U . . .
C12 C 0.2888(8) 0.5124(5) 0.3383(4) 0.080(2) Uani 1 1 d . . . . .
H12A H 0.239770 0.547264 0.354369 0.119 Uiso 1 1 calc R U . . .
H12B H 0.321563 0.536976 0.310952 0.119 Uiso 1 1 calc R U . . .
H12C H 0.349772 0.495807 0.361117 0.119 Uiso 1 1 calc R U . . .
C13 C 0.3630(9) 0.1775(5) 0.2733(3) 0.077(2) Uani 1 1 d . . . . .
H13A H 0.303131 0.155410 0.291599 0.115 Uiso 1 1 calc R U . . .
H13B H 0.390955 0.140817 0.250923 0.115 Uiso 1 1 calc R U . . .
H13C H 0.332542 0.220314 0.255197 0.115 Uiso 1 1 calc R U . . .
C14 C 0.5864(10) 0.2529(6) 0.2768(5) 0.092(3) Uani 1 1 d . U . . .
H14A H 0.553368 0.298072 0.262437 0.138 Uiso 1 1 calc R U . . .
H14B H 0.605577 0.218591 0.251174 0.138 Uiso 1 1 calc R U . . .
H14C H 0.655187 0.265425 0.296409 0.138 Uiso 1 1 calc R U . . .
C15 C 0.5571(8) 0.1232(5) 0.3398(4) 0.083(3) Uani 1 1 d . . . . .
H15A H 0.631024 0.137385 0.354737 0.125 Uiso 1 1 calc R U . . .
H15B H 0.568149 0.088479 0.313375 0.125 Uiso 1 1 calc R U . . .
H15C H 0.511654 0.099527 0.363798 0.125 Uiso 1 1 calc R U . . .
C16 C 0.5747(8) 0.4051(5) 0.3464(4) 0.077(2) Uani 1 1 d . . . . .
H16A H 0.512757 0.420368 0.323671 0.115 Uiso 1 1 calc R U . . .
H16B H 0.637851 0.386239 0.328590 0.115 Uiso 1 1 calc R U . . .
H16C H 0.600384 0.447777 0.365893 0.115 Uiso 1 1 calc R U . . .
C17 C 0.6526(7) 0.2881(7) 0.4188(4) 0.083(3) Uani 1 1 d . . . . .
H17A H 0.629631 0.248257 0.440023 0.124 Uiso 1 1 calc R U . . .
H17B H 0.693286 0.326302 0.437868 0.124 Uiso 1 1 calc R U . . .
H17C H 0.702258 0.268036 0.394931 0.124 Uiso 1 1 calc R U . . .
C18 C 0.4417(7) 0.3821(5) 0.4334(3) 0.068(2) Uani 1 1 d . . . . .
H18A H 0.374494 0.405225 0.417590 0.101 Uiso 1 1 calc R U . . .
H18B H 0.490397 0.420392 0.448566 0.101 Uiso 1 1 calc R U . . .
H18C H 0.418192 0.347402 0.458072 0.101 Uiso 1 1 calc R U . . .
C19 C 0.0299(7) 0.1714(4) 0.5276(3) 0.0605(17) Uani 1 1 d . . . . .
H19A H 0.070056 0.189315 0.499563 0.073 Uiso 1 1 calc R U . . .
H19B H 0.047909 0.118126 0.531387 0.073 Uiso 1 1 calc R U . . .
C20 C -0.0981(8) 0.1778(6) 0.5147(3) 0.081(3) Uani 1 1 d . . . . .
H20A H -0.115398 0.155859 0.482902 0.122 Uiso 1 1 calc R U . . .
H20B H -0.120192 0.230080 0.514133 0.122 Uiso 1 1 calc R U . . .
H20C H -0.140105 0.151434 0.538770 0.122 Uiso 1 1 calc R U . . .
C21 C 0.0265(8) 0.1709(5) 0.6306(3) 0.074(2) Uani 1 1 d . . . . .
H21A H 0.027844 0.117143 0.623581 0.089 Uiso 1 1 calc R U . . .
H21B H 0.075861 0.178988 0.660069 0.089 Uiso 1 1 calc R U . . .
C22 C -0.0988(13) 0.1919(12) 0.6427(6) 0.162(7) Uani 1 1 d . . . . .
H22A H -0.121776 0.161957 0.669821 0.244 Uiso 1 1 calc R U . . .
H22B H -0.102025 0.244530 0.651180 0.244 Uiso 1 1 calc R U . . .
H22C H -0.150280 0.182378 0.614511 0.244 Uiso 1 1 calc R U . . .
C23 C 0.0185(9) 0.3099(4) 0.5825(3) 0.073(2) Uani 1 1 d D . . . .
H23A H 0.022363 0.337169 0.551825 0.088 Uiso 1 1 calc R U . . .
H23B H -0.061624 0.304785 0.590694 0.088 Uiso 1 1 calc R U . . .
C24 C 0.0934(8) 0.3475(6) 0.6245(4) 0.088(2) Uani 1 1 d D . . . .
H24A H 0.068034 0.328544 0.655523 0.106 Uiso 1 1 calc R U . . .
H24B H 0.078089 0.401420 0.623686 0.106 Uiso 1 1 calc R U . . .
C25 C 0.2784(10) 0.3413(5) 0.6875(3) 0.080(2) Uani 1 1 d . . . . .
H25A H 0.236510 0.300213 0.701966 0.096 Uiso 1 1 calc R U . . .
H25B H 0.359918 0.332900 0.695985 0.096 Uiso 1 1 calc R U . . .
C26 C 0.2446(9) 0.4124(5) 0.7124(3) 0.074(2) Uani 1 1 d . . . . .
H26A H 0.165510 0.424239 0.703012 0.110 Uiso 1 1 calc R U . . .
H26B H 0.293558 0.453027 0.702789 0.110 Uiso 1 1 calc R U . . .
H26C H 0.253104 0.405803 0.747348 0.110 Uiso 1 1 calc R U . . .
C27 C 0.2798(11) 0.4212(5) 0.5999(3) 0.089(3) Uani 1 1 d . . . . .
H27A H 0.230196 0.455636 0.616717 0.107 Uiso 1 1 calc R U . . .
H27B H 0.358845 0.435324 0.609431 0.107 Uiso 1 1 calc R U . . .
C28 C 0.2626(8) 0.4368(5) 0.5483(3) 0.071(2) Uani 1 1 d . . . . .
H28A H 0.290821 0.395125 0.529808 0.106 Uiso 1 1 calc R U . . .
H28B H 0.303849 0.481882 0.540450 0.106 Uiso 1 1 calc R U . . .
H28C H 0.181546 0.443757 0.540018 0.106 Uiso 1 1 calc R U . . .
C29 C 0.551(2) 0.2106(10) 0.5378(8) 0.128(5) Uani 0.736(16) 1 d D U P A 1
H29A H 0.510999 0.226677 0.507350 0.153 Uiso 0.736(16) 1 calc R U P A 1
H29B H 0.625446 0.236120 0.540506 0.153 Uiso 0.736(16) 1 calc R U P A 1
C30 C 0.5699(19) 0.1256(10) 0.5366(8) 0.133(5) Uani 0.736(16) 1 d D U P A 1
H30A H 0.614564 0.112805 0.509206 0.200 Uiso 0.736(16) 1 calc R U P A 1
H30B H 0.610667 0.109927 0.566553 0.200 Uiso 0.736(16) 1 calc R U P A 1
H30C H 0.496396 0.100499 0.533449 0.200 Uiso 0.736(16) 1 calc R U P A 1
C31 C 0.519(3) 0.188(3) 0.5361(15) 0.119(5) Uani 0.264(16) 1 d D U P A 2
H31A H 0.478575 0.140569 0.532331 0.143 Uiso 0.264(16) 1 calc R U P A 2
H31B H 0.499269 0.218447 0.507144 0.143 Uiso 0.264(16) 1 calc R U P A 2
C32 C 0.649(3) 0.173(3) 0.5380(16) 0.116(7) Uani 0.264(16) 1 d D U P A 2
H32A H 0.668158 0.147066 0.508568 0.174 Uiso 0.264(16) 1 calc R U P A 2
H32B H 0.690297 0.219633 0.540734 0.174 Uiso 0.264(16) 1 calc R U P A 2
H32C H 0.669553 0.141566 0.565983 0.174 Uiso 0.264(16) 1 calc R U P A 2
C33 C 0.5400(17) 0.3245(9) 0.6068(6) 0.121(4) Uani 0.736(16) 1 d D U P A 1
H33A H 0.492470 0.354784 0.627439 0.145 Uiso 0.736(16) 1 calc R U P A 1
H33B H 0.613604 0.314613 0.624402 0.145 Uiso 0.736(16) 1 calc R U P A 1
C34 C 0.5586(14) 0.3667(10) 0.5555(6) 0.107(4) Uani 0.736(16) 1 d D U P A 1
H34A H 0.596933 0.414121 0.561702 0.160 Uiso 0.736(16) 1 calc R U P A 1
H34B H 0.605158 0.335562 0.535527 0.160 Uiso 0.736(16) 1 calc R U P A 1
H34C H 0.484846 0.375459 0.538544 0.160 Uiso 0.736(16) 1 calc R U P A 1
C35 C 0.575(4) 0.310(2) 0.5966(15) 0.120(5) Uani 0.264(16) 1 d D U P A 2
H35A H 0.536303 0.356687 0.605812 0.144 Uiso 0.264(16) 1 calc R U P A 2
H35B H 0.628909 0.296776 0.623516 0.144 Uiso 0.264(16) 1 calc R U P A 2
C36 C 0.643(4) 0.327(3) 0.5511(16) 0.124(7) Uani 0.264(16) 1 d D U P A 2
H36A H 0.697541 0.366287 0.558344 0.186 Uiso 0.264(16) 1 calc R U P A 2
H36B H 0.683130 0.281637 0.542128 0.186 Uiso 0.264(16) 1 calc R U P A 2
H36C H 0.590326 0.341675 0.524385 0.186 Uiso 0.264(16) 1 calc R U P A 2
C37 C 0.5389(13) 0.1788(8) 0.6381(5) 0.133(4) Uani 1 1 d D U . . .
H37A H 0.619237 0.168605 0.632068 0.160 Uiso 1 1 calc R U . . .
H37B H 0.533806 0.201593 0.670219 0.160 Uiso 1 1 calc R U . . .
C38 C 0.4538(10) 0.0990(9) 0.6311(6) 0.144(4) Uani 1 1 d D . . . .
H38A H 0.468329 0.065311 0.658811 0.172 Uiso 1 1 calc R U . . .
H38B H 0.471662 0.072273 0.601387 0.172 Uiso 1 1 calc R U . . .
C39 C 0.2538(13) 0.0407(8) 0.6116(4) 0.120(4) Uani 1 1 d . U . . .
H39A H 0.297160 0.005491 0.632802 0.145 Uiso 1 1 calc R U . . .
H39B H 0.172715 0.035141 0.618132 0.145 Uiso 1 1 calc R U . . .
C40 C 0.2689(11) 0.0192(6) 0.5601(4) 0.095(3) Uani 1 1 d . . . . .
H40A H 0.257134 0.062657 0.539351 0.143 Uiso 1 1 calc R U . . .
H40B H 0.213615 -0.019202 0.550329 0.143 Uiso 1 1 calc R U . . .
H40C H 0.345760 0.000017 0.557051 0.143 Uiso 1 1 calc R U . . .
C41 C 0.2909(11) 0.1387(6) 0.6943(3) 0.093(3) Uani 1 1 d . . . . .
H41A H 0.363138 0.161406 0.706535 0.111 Uiso 1 1 calc R U . . .
H41B H 0.229797 0.174178 0.700842 0.111 Uiso 1 1 calc R U . . .
C42 C 0.2730(12) 0.0725(6) 0.7231(4) 0.103(4) Uani 1 1 d . . . . .
H42A H 0.198431 0.051431 0.714007 0.154 Uiso 1 1 calc R U . . .
H42B H 0.276594 0.085734 0.757263 0.154 Uiso 1 1 calc R U . . .
H42C H 0.332001 0.036010 0.717199 0.154 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 0.0181 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'
Fe Fe -1.1336 3.1974 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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 2 -1 0.0810
0 -2 1 0.0691
1 -1 -2 0.1068
1 0 -2 0.1268
0 0 -1 0.0549
-1 -2 0 0.1149
1 2 0 0.0971
1 2 2 0.0960
-3 8 -10 0.0906
-1 -1 1 0.1196
2 9 -11 0.0684
-1 2 2 0.0810
-5 -4 13 0.1069
-1 6 16 0.0783
-3 -2 17 0.0802
0 -9 -12 0.0786
1 11 7 0.0843
1 3 17 0.0708
-1 -4 17 0.0736
0 -6 16 0.0700
5 1 14 0.0873
1 1 1 0.1036
1 -1 2 0.0972
2 -3 -17 0.0717
1 -2 -18 0.0488
-1 2 1 0.0845
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
Si3 Sm1 Si1 125.74(5) . . ?
Si6 Sm1 Si1 118.75(5) . . ?
Si6 Sm1 Si3 115.40(5) . . ?
N1 Sm1 Si1 83.47(13) . . ?
N1 Sm1 Si3 91.53(13) . . ?
N1 Sm1 Si6 92.18(14) . . ?
N3 Sm1 Si1 26.93(14) . . ?
N3 Sm1 Si3 105.32(14) . . ?
N3 Sm1 Si6 136.44(14) . . ?
N3 Sm1 N1 101.83(19) . . ?
N3 Sm1 N4 113.2(2) . . ?
N4 Sm1 Si1 139.74(14) . . ?
N4 Sm1 Si3 27.96(13) . . ?
N4 Sm1 Si6 97.23(14) . . ?
N4 Sm1 N1 114.47(18) . . ?
N5 Sm1 Si1 97.97(14) . . ?
N5 Sm1 Si3 133.60(14) . . ?
N5 Sm1 Si6 28.32(17) . . ?
N5 Sm1 N1 110.0(2) . . ?
N5 Sm1 N3 109.4(2) . . ?
N5 Sm1 N4 107.79(19) . . ?
P2 Fe1 P1 87.12(9) . . ?
P2 Fe1 P3 93.42(9) . . ?
P2 Fe1 P4 113.97(10) . . ?
P3 Fe1 P1 175.45(9) . . ?
P4 Fe1 P1 89.48(10) . . ?
P4 Fe1 P3 86.17(9) . . ?
N2 Fe1 P1 92.1(2) . . ?
N2 Fe1 P2 115.23(18) . . ?
N2 Fe1 P3 91.7(2) . . ?
N2 Fe1 P4 130.80(19) . . ?
C19 P1 Fe1 114.2(3) . . ?
C19 P1 C21 103.0(4) . . ?
C19 P1 C23 106.0(4) . . ?
C21 P1 Fe1 119.0(3) . . ?
C21 P1 C23 100.8(4) . . ?
C23 P1 Fe1 112.2(3) . . ?
C24 P2 Fe1 104.9(3) . . ?
C25 P2 Fe1 125.5(3) . . ?
C25 P2 C24 93.3(5) . . ?
C27 P2 Fe1 122.7(3) . . ?
C27 P2 C24 92.8(6) . . ?
C27 P2 C25 106.7(5) . . ?
C29 P3 Fe1 120.2(9) . . ?
C29 P3 C33 99.4(8) . . ?
C29 P3 C37 100.4(9) . . ?
C31 P3 Fe1 106.7(12) . . ?
C31 P3 C37 99(2) . . ?
C33 P3 Fe1 120.4(7) . . ?
C33 P3 C37 95.7(8) . . ?
C35 P3 Fe1 136.1(19) . . ?
C35 P3 C31 100.1(13) . . ?
C35 P3 C37 92(2) . . ?
C37 P3 Fe1 116.2(5) . . ?
C38 P4 Fe1 108.9(5) . . ?
C39 P4 Fe1 127.6(4) . . ?
C39 P4 C38 90.5(7) . . ?
C39 P4 C41 107.6(5) . . ?
C41 P4 Fe1 118.9(3) . . ?
C41 P4 C38 93.1(7) . . ?
N3 Si1 Sm1 37.40(18) . . ?
N3 Si1 C1 115.6(3) . . ?
N3 Si1 C2 112.4(3) . . ?
N3 Si1 C3 110.8(3) . . ?
C1 Si1 Sm1 126.8(3) . . ?
C1 Si1 C2 105.8(4) . . ?
C2 Si1 Sm1 126.0(3) . . ?
C3 Si1 Sm1 73.4(2) . . ?
C3 Si1 C1 104.5(4) . . ?
C3 Si1 C2 107.0(4) . . ?
N3 Si2 C4 112.4(4) . . ?
N3 Si2 C5 114.3(4) . . ?
N3 Si2 C6 110.9(4) . . ?
C4 Si2 C5 107.1(5) . . ?
C6 Si2 C4 107.3(5) . . ?
C6 Si2 C5 104.4(4) . . ?
N4 Si3 Sm1 39.15(18) . . ?
N4 Si3 C7 115.7(4) . . ?
N4 Si3 C8 112.7(4) . . ?
N4 Si3 C9 108.9(3) . . ?
C7 Si3 Sm1 128.5(3) . . ?
C7 Si3 C9 104.5(4) . . ?
C8 Si3 Sm1 122.8(3) . . ?
C8 Si3 C7 108.2(4) . . ?
C8 Si3 C9 106.1(4) . . ?
C9 Si3 Sm1 69.7(3) . . ?
N4 Si4 C10 114.0(3) . . ?
N4 Si4 C11 111.1(3) . . ?
N4 Si4 C12 112.9(4) . . ?
C10 Si4 C11 104.7(4) . . ?
C10 Si4 C12 105.4(5) . . ?
C12 Si4 C11 108.2(4) . . ?
N5 Si5 C13 111.7(4) . . ?
N5 Si5 C14 113.8(4) . . ?
N5 Si5 C15 113.3(4) . . ?
C13 Si5 C14 105.3(5) . . ?
C13 Si5 C15 108.1(5) . . ?
C14 Si5 C15 104.1(5) . . ?
N5 Si6 Sm1 39.44(19) . . ?
N5 Si6 C16 115.9(4) . . ?
N5 Si6 C17 113.0(4) . . ?
N5 Si6 C18 108.4(3) . . ?
C16 Si6 Sm1 126.5(3) . . ?
C16 Si6 C18 104.1(4) . . ?
C17 Si6 Sm1 126.2(3) . . ?
C17 Si6 C16 106.7(4) . . ?
C17 Si6 C18 108.0(4) . . ?
C18 Si6 Sm1 69.0(2) . . ?
N2 N1 Sm1 174.9(5) . . ?
N1 N2 Fe1 176.5(5) . . ?
Si1 N3 Sm1 115.7(3) . . ?
Si1 N3 Si2 119.4(3) . . ?
Si2 N3 Sm1 124.9(3) . . ?
Si3 N4 Sm1 112.9(3) . . ?
Si4 N4 Sm1 127.8(3) . . ?
Si4 N4 Si3 119.2(3) . . ?
Si5 N5 Sm1 127.0(3) . . ?
Si6 N5 Sm1 112.2(3) . . ?
Si6 N5 Si5 120.7(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19A 107.4 . . ?
P1 C19 H19B 107.4 . . ?
H19A C19 H19B 107.0 . . ?
C20 C19 P1 119.5(6) . . ?
C20 C19 H19A 107.4 . . ?
C20 C19 H19B 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21A 107.7 . . ?
P1 C21 H21B 107.7 . . ?
H21A C21 H21B 107.1 . . ?
C22 C21 P1 118.6(8) . . ?
C22 C21 H21A 107.7 . . ?
C22 C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23A 111.9 . . ?
P1 C23 H23B 111.9 . . ?
H23A C23 H23B 109.6 . . ?
C24 C23 P1 99.1(6) . . ?
C24 C23 H23A 111.9 . . ?
C24 C23 H23B 111.9 . . ?
P2 C24 H24A 108.1 . . ?
P2 C24 H24B 108.1 . . ?
C23 C24 P2 116.7(6) . . ?
C23 C24 H24A 108.1 . . ?
C23 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
P2 C25 H25A 107.3 . . ?
P2 C25 H25B 107.3 . . ?
H25A C25 H25B 106.9 . . ?
C26 C25 P2 119.9(7) . . ?
C26 C25 H25A 107.3 . . ?
C26 C25 H25B 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P2 C27 H27A 106.8 . . ?
P2 C27 H27B 106.8 . . ?
H27A C27 H27B 106.6 . . ?
C28 C27 P2 122.1(7) . . ?
C28 C27 H27A 106.8 . . ?
C28 C27 H27B 106.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P3 C29 H29A 109.5 . . ?
P3 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 P3 110.6(13) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P3 C31 H31A 108.4 . . ?
P3 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 P3 115.4(17) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P3 C33 H33A 110.9 . . ?
P3 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 P3 104.2(11) . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P3 C35 H35A 108.5 . . ?
P3 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 P3 115.0(17) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P3 C37 H37A 112.1 . . ?
P3 C37 H37B 112.1 . . ?
H37A C37 H37B 109.8 . . ?
C38 C37 P3 98.2(8) . . ?
C38 C37 H37A 112.1 . . ?
C38 C37 H37B 112.1 . . ?
P4 C38 H38A 110.1 . . ?
P4 C38 H38B 110.1 . . ?
C37 C38 P4 108.2(8) . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
P4 C39 H39A 108.4 . . ?
P4 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 P4 115.5(9) . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
P4 C41 H41A 107.5 . . ?
P4 C41 H41B 107.5 . . ?
H41A C41 H41B 107.0 . . ?
C42 C41 P4 119.3(8) . . ?
C42 C41 H41A 107.5 . . ?
C42 C41 H41B 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 Si1 3.4227(18) . ?
Sm1 Si3 3.3871(19) . ?
Sm1 Si6 3.3413(19) . ?
Sm1 N1 2.480(6) . ?
Sm1 N3 2.307(5) . ?
Sm1 N4 2.321(5) . ?
Sm1 N5 2.293(5) . ?
Fe1 P1 2.229(2) . ?
Fe1 P2 2.194(2) . ?
Fe1 P3 2.226(2) . ?
Fe1 P4 2.214(2) . ?
Fe1 N2 1.756(6) . ?
P1 C19 1.827(8) . ?
P1 C21 1.840(8) . ?
P1 C23 1.851(8) . ?
P2 C24 1.965(10) . ?
P2 C25 1.782(8) . ?
P2 C27 1.751(9) . ?
P3 C29 1.844(14) . ?
P3 C31 1.846(18) . ?
P3 C33 1.858(15) . ?
P3 C35 1.844(18) . ?
P3 C37 1.882(10) . ?
P4 C38 1.944(11) . ?
P4 C39 1.733(15) . ?
P4 C41 1.879(10) . ?
Si1 N3 1.720(6) . ?
Si1 C1 1.874(7) . ?
Si1 C2 1.875(8) . ?
Si1 C3 1.857(8) . ?
Si2 N3 1.724(6) . ?
Si2 C4 1.890(9) . ?
Si2 C5 1.894(9) . ?
Si2 C6 1.881(9) . ?
Si3 N4 1.724(5) . ?
Si3 C7 1.877(8) . ?
Si3 C8 1.872(9) . ?
Si3 C9 1.892(8) . ?
Si4 N4 1.723(5) . ?
Si4 C10 1.859(9) . ?
Si4 C11 1.865(8) . ?
Si4 C12 1.861(9) . ?
Si5 N5 1.728(6) . ?
Si5 C13 1.861(10) . ?
Si5 C14 1.871(9) . ?
Si5 C15 1.879(9) . ?
Si6 N5 1.713(7) . ?
Si6 C16 1.890(9) . ?
Si6 C17 1.881(10) . ?
Si6 C18 1.903(8) . ?
N1 N2 1.157(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.539(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.583(16) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.580(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.523(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.468(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.552(17) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.56(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.645(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.565(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.76(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.507(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.459(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
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
Sm1 Si1 N3 Si2 -177.6(5) . . . . ?
Sm1 Si3 N4 Si4 -175.8(6) . . . . ?
Sm1 Si6 N5 Si5 179.9(6) . . . . ?
Fe1 P1 C19 C20 -163.4(6) . . . . ?
Fe1 P1 C21 C22 152.9(10) . . . . ?
Fe1 P1 C23 C24 -46.2(6) . . . . ?
Fe1 P2 C25 C26 -171.1(7) . . . . ?
Fe1 P2 C27 C28 28.2(12) . . . . ?
Fe1 P3 C29 C30 -84(2) . . . . ?
Fe1 P3 C31 C32 -169(4) . . . . ?
Fe1 P3 C33 C34 -90.5(11) . . . . ?
Fe1 P3 C35 C36 -108(4) . . . . ?
Fe1 P3 C37 C38 40.8(10) . . . . ?
Fe1 P4 C39 C40 36.7(14) . . . . ?
Fe1 P4 C41 C42 164.6(9) . . . . ?
P1 C23 C24 P2 42.5(8) . . . . ?
P3 C37 C38 P4 -47.5(11) . . . . ?
C1 Si1 N3 Sm1 -117.9(4) . . . . ?
C1 Si1 N3 Si2 64.5(5) . . . . ?
C2 Si1 N3 Sm1 120.5(4) . . . . ?
C2 Si1 N3 Si2 -57.1(5) . . . . ?
C3 Si1 N3 Sm1 0.8(4) . . . . ?
C3 Si1 N3 Si2 -176.8(4) . . . . ?
C4 Si2 N3 Sm1 -90.8(5) . . . . ?
C4 Si2 N3 Si1 86.6(5) . . . . ?
C5 Si2 N3 Sm1 146.9(4) . . . . ?
C5 Si2 N3 Si1 -35.7(5) . . . . ?
C6 Si2 N3 Sm1 29.3(5) . . . . ?
C6 Si2 N3 Si1 -153.3(4) . . . . ?
C7 Si3 N4 Sm1 -120.2(4) . . . . ?
C7 Si3 N4 Si4 64.0(5) . . . . ?
C8 Si3 N4 Sm1 114.6(4) . . . . ?
C8 Si3 N4 Si4 -61.3(5) . . . . ?
C9 Si3 N4 Sm1 -2.9(5) . . . . ?
C9 Si3 N4 Si4 -178.7(4) . . . . ?
C10 Si4 N4 Sm1 143.5(5) . . . . ?
C10 Si4 N4 Si3 -41.3(6) . . . . ?
C11 Si4 N4 Sm1 25.5(5) . . . . ?
C11 Si4 N4 Si3 -159.4(4) . . . . ?
C12 Si4 N4 Sm1 -96.3(5) . . . . ?
C12 Si4 N4 Si3 78.9(5) . . . . ?
C13 Si5 N5 Sm1 27.3(5) . . . . ?
C13 Si5 N5 Si6 -152.6(4) . . . . ?
C14 Si5 N5 Sm1 146.3(5) . . . . ?
C14 Si5 N5 Si6 -33.6(7) . . . . ?
C15 Si5 N5 Sm1 -95.1(5) . . . . ?
C15 Si5 N5 Si6 85.1(5) . . . . ?
C16 Si6 N5 Sm1 -116.8(4) . . . . ?
C16 Si6 N5 Si5 63.1(5) . . . . ?
C17 Si6 N5 Sm1 119.5(4) . . . . ?
C17 Si6 N5 Si5 -60.6(5) . . . . ?
C18 Si6 N5 Sm1 -0.2(5) . . . . ?
C18 Si6 N5 Si5 179.7(4) . . . . ?
C19 P1 C21 C22 -79.6(11) . . . . ?
C19 P1 C23 C24 -171.5(6) . . . . ?
C21 P1 C19 C20 66.1(8) . . . . ?
C21 P1 C23 C24 81.4(7) . . . . ?
C23 P1 C19 C20 -39.4(8) . . . . ?
C23 P1 C21 C22 29.8(12) . . . . ?
C24 P2 C25 C26 -60.1(9) . . . . ?
C24 P2 C27 C28 -81.5(10) . . . . ?
C25 P2 C27 C28 -175.8(10) . . . . ?
C27 P2 C25 C26 33.7(10) . . . . ?
C29 P3 C33 C34 43.0(14) . . . . ?
C29 P3 C37 C38 -90.5(11) . . . . ?
C31 P3 C35 C36 19(5) . . . . ?
C31 P3 C37 C38 -73.1(16) . . . . ?
C33 P3 C29 C30 142(2) . . . . ?
C33 P3 C37 C38 168.8(10) . . . . ?
C35 P3 C31 C32 46(5) . . . . ?
C35 P3 C37 C38 -173.7(15) . . . . ?
C37 P3 C29 C30 44(2) . . . . ?
C37 P3 C31 C32 -48(5) . . . . ?
C37 P3 C33 C34 144.6(12) . . . . ?
C37 P3 C35 C36 119(4) . . . . ?
C38 P4 C39 C40 -77.8(12) . . . . ?
C38 P4 C41 C42 -81.9(11) . . . . ?
C39 P4 C41 C42 9.6(13) . . . . ?
C41 P4 C39 C40 -171.2(10) . . . . ?
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
-0.0015 1.9985 -1.0042 -0.0660 0.0626 0.1545
0.0015 -1.9985 1.0042 0.0660 -0.0626 -0.1545
1.0028 -0.9997 -1.9972 0.1486 -0.1030 0.0483
1.0018 0.0001 -1.9995 0.0944 -0.0814 0.1105
0.0005 -0.0012 -0.9996 0.0423 0.0195 0.0301
-0.9987 -2.0020 0.0048 0.0984 0.0772 -0.1747
0.9987 2.0020 -0.0048 -0.0984 -0.0772 0.1747
0.9977 2.0044 1.9945 -0.1829 -0.1161 0.1146
-3.0196 8.3430 -10.0900 -0.0568 0.7390 0.6713
-1.0003 -1.0011 1.0022 0.0020 0.0793 -0.1426
2.2670 8.9120 -10.7522 -0.0068 0.1282 0.9917
-1.0038 1.9996 1.9950 -0.2027 0.1246 0.0139
-4.8016 -4.0924 13.2272 -0.3845 0.2315 -0.8936
-0.8693 5.7559 15.7107 -0.9841 -0.0793 -0.1587
-2.6678 -1.9587 17.0082 -0.6385 -0.0534 -0.7678
-0.2720 -8.7815 -11.9135 0.9765 0.0776 -0.2010
1.2595 10.5228 7.2343 -0.8635 -0.0676 0.4997
1.4932 2.5112 17.0705 -0.8419 -0.4595 -0.2830
-1.2977 -4.3819 16.6321 -0.4774 -0.2628 -0.8384
0.4091 -5.5501 15.8101 -0.3623 -0.4770 -0.8007
4.5076 1.1538 13.8718 -0.6031 -0.7886 -0.1199
0.9992 1.0034 0.9971 -0.0865 -0.1182 0.0825
1.0007 -0.9951 2.0013 -0.0205 -0.1808 -0.0720
2.2935 -3.4656 -16.6860 0.9153 -0.0240 0.4020
0.5525 -1.5569 -17.9142 0.8462 0.2503 0.4703
-1.0033 1.9984 0.9953 -0.1605 0.1440 0.0440
