# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nj1144
_database_code_depnum_ccdc_archive 'CCDC 2330339'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2023-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H132 Fe2 N6 P8 Si4 Sm, 0.5(C6 H14)'
_chemical_formula_sum            'C55 H139 Fe2 N6 P8 Si4 Sm'
_chemical_formula_weight         1506.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H139 N6 P8 Si4 Fe2 Sm1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4532(5)
_cell_length_b                   29.5233(9)
_cell_length_c                   23.5755(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.369(4)
_cell_angle_gamma                90
_cell_volume                     7905.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3549
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.4330
_cell_measurement_theta_min      3.5030
_shelx_estimated_absorpt_T_max   0.589
_shelx_estimated_absorpt_T_min   0.205
_exptl_absorpt_coefficient_mu    10.776
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3204
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 1 0.0228
0 2 -1 0.0437
-2 -2 1 0.0973
2 2 -1 0.0837
0 0 -1 0.0248
0 0 1 0.0300
0 -2 -1 0.0232
0 2 1 0.0327
1 -2 1 0.0730
1 -2 -1 0.0567
3 -17 3 0.0365

_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.055
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
-0.0000 -2.0000 1.0000 0.1233 0.0038 -0.0039
0.0000 2.0000 -1.0000 -0.1233 -0.0038 0.0039
-2.0000 -1.9999 1.0000 0.1074 0.1522 0.2227
2.0000 1.9999 -1.0000 -0.1074 -0.1522 -0.2227
-0.0000 -0.0000 -1.0000 -0.0327 -0.0440 0.0366
0.0000 0.0000 1.0000 0.0327 0.0440 -0.0366
-0.0000 -2.0000 -1.0000 0.0579 -0.0841 0.0693
0.0000 2.0000 1.0000 -0.0579 0.0841 -0.0693
1.0000 -2.0000 1.0000 0.1313 -0.0704 -0.1171
1.0000 -2.0001 -1.0000 0.0659 -0.1583 -0.0440
2.9245 -16.9532 3.0290 0.8904 -0.4243 -0.1648

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.1287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.923
_diffrn_reflns_theta_min         2.994
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  -4.00   1.00   10.00    --  -41.04 100.00-151.00   67
  2  ω     38.00  81.00   1.00   10.00    --   41.04-100.00 103.00   43
  3  ω    105.00 148.00   1.00   40.00    --  105.15 100.00-151.00   43
  4  ω     41.00  67.00   1.00   40.00    --  105.15-100.00 103.00   26
  5  ω   -113.00 -17.00   1.00   10.00    --  -41.04 -38.00 -90.00   96
  6  ω    -66.00  33.00   1.00   10.00    --  -41.04  38.00  90.00   99
  7  ω      9.00  35.00   1.00   10.00    --   41.04 -99.00-120.00   26
  8  ω     34.00 123.00   1.00   40.00    --  105.15 -61.00 120.00   89
  9  ω     33.00  88.00   1.00   40.00    --  105.15-111.00 150.00   55
 10  ω     91.00 163.00   1.00   40.00    --  105.15  45.00   0.00   72
 11  ω     78.00 103.00   1.00   40.00    --  105.15-111.00-180.00   25
 12  ω     79.00 172.00   1.00   40.00    --  105.15  45.00 -90.00   93
 13  ω     49.00 128.00   1.00   40.00    --  105.15 -61.00-120.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0079433000
_diffrn_orient_matrix_UB_12      -0.0453103000
_diffrn_orient_matrix_UB_13      0.0326885000
_diffrn_orient_matrix_UB_21      -0.0742114000
_diffrn_orient_matrix_UB_22      0.0200802000
_diffrn_orient_matrix_UB_23      0.0439671000
_diffrn_orient_matrix_UB_31      -0.1132724000
_diffrn_orient_matrix_UB_32      -0.0163485000
_diffrn_orient_matrix_UB_33      -0.0365576000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9347
_reflns_number_total             15331
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.94a 64-bit (release 20-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         15331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      0.976
_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)+(0.0252P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1237
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B),
 C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
  C19(H19A,H19B), C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,
 H38B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C45(H45A,H45B),
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C51(H51A,H51B), C54(H54A,H54B),
  C55(H55A,H55B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C39(H39A,
 H39B,H39C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.71622(3) 0.61312(2) 0.81674(2) 0.02819(8) Uani 1 1 d . . . . .
Fe1 Fe 0.78566(8) 0.42746(3) 0.80213(4) 0.0257(2) Uani 1 1 d . . . . .
Fe2 Fe 0.53737(9) 0.64907(3) 0.59545(4) 0.0278(2) Uani 1 1 d . . . . .
P1 P 0.96700(15) 0.43787(6) 0.78257(7) 0.0311(4) Uani 1 1 d . . . . .
P2 P 0.76932(14) 0.38459(6) 0.72511(6) 0.0291(3) Uani 1 1 d . . . . .
P3 P 0.84002(15) 0.38658(6) 0.87880(6) 0.0324(3) Uani 1 1 d . . . . .
P4 P 0.60397(16) 0.41719(6) 0.82302(8) 0.0366(4) Uani 1 1 d . . . . .
P5 P 0.66878(17) 0.70394(6) 0.59390(7) 0.0367(4) Uani 1 1 d . . . . .
P6 P 0.40827(17) 0.70291(6) 0.57242(7) 0.0367(4) Uani 1 1 d . . . . .
P7 P 0.40198(15) 0.59562(6) 0.58969(7) 0.0315(4) Uani 1 1 d . . . . .
P8 P 0.59841(15) 0.61415(6) 0.52335(7) 0.0314(3) Uani 1 1 d . . . . .
Si1 Si 0.98147(18) 0.66793(7) 0.81780(9) 0.0390(4) Uani 1 1 d . . . . .
Si2 Si 0.79698(18) 0.73084(6) 0.85113(8) 0.0357(4) Uani 1 1 d . . . . .
Si3 Si 0.68486(17) 0.58870(6) 0.95619(7) 0.0339(4) Uani 1 1 d . . . . .
Si4 Si 0.45928(16) 0.62259(6) 0.88767(7) 0.0347(4) Uani 1 1 d . . . . .
N1 N 0.7648(5) 0.48640(17) 0.8022(2) 0.0286(12) Uani 1 1 d . . . . .
N2 N 0.7515(5) 0.52466(19) 0.8015(2) 0.0382(14) Uani 1 1 d . . . . .
N3 N 0.6272(5) 0.6251(2) 0.7122(2) 0.0428(15) Uani 1 1 d . . . . .
N4 N 0.5910(5) 0.63453(18) 0.6664(2) 0.0344(13) Uani 1 1 d . . . . .
N5 N 0.8426(5) 0.68163(18) 0.8248(2) 0.0360(13) Uani 1 1 d . . . . .
N6 N 0.6027(4) 0.60851(18) 0.8965(2) 0.0316(12) Uani 1 1 d . . . . .
C1 C 1.0919(7) 0.4895(3) 0.8710(3) 0.057(2) Uani 1 1 d . . . . .
H1A H 1.102793 0.515534 0.846417 0.086 Uiso 1 1 calc R U . . .
H1B H 1.154701 0.489192 0.903450 0.086 Uiso 1 1 calc R U . . .
H1C H 1.015392 0.491850 0.885187 0.086 Uiso 1 1 calc R U . . .
C2 C 1.0966(6) 0.4456(3) 0.8366(3) 0.0486(19) Uani 1 1 d . . . . .
H2A H 1.102486 0.419557 0.863194 0.058 Uiso 1 1 calc R U . . .
H2B H 1.168327 0.445876 0.817191 0.058 Uiso 1 1 calc R U . . .
C3 C 1.0998(7) 0.4951(3) 0.7140(4) 0.058(2) Uani 1 1 d . . . . .
H3A H 1.091769 0.519559 0.685714 0.087 Uiso 1 1 calc R U . . .
H3B H 1.124849 0.467309 0.696289 0.087 Uiso 1 1 calc R U . . .
H3C H 1.158647 0.503557 0.746167 0.087 Uiso 1 1 calc R U . . .
C4 C 0.9813(6) 0.4870(2) 0.7357(3) 0.0436(18) Uani 1 1 d . . . . .
H4A H 0.920805 0.483996 0.701950 0.052 Uiso 1 1 calc R U . . .
H4B H 0.961813 0.514512 0.756598 0.052 Uiso 1 1 calc R U . . .
C5 C 1.0110(6) 0.3910(2) 0.7393(3) 0.0374(15) Uani 1 1 d . . . . .
H5A H 1.082185 0.399209 0.721739 0.045 Uiso 1 1 calc R U . . .
H5B H 1.028754 0.363699 0.763249 0.045 Uiso 1 1 calc R U . . .
C6 C 0.9088(6) 0.3819(2) 0.6934(3) 0.0349(15) Uani 1 1 d . . . . .
H6A H 0.917602 0.351583 0.676465 0.042 Uiso 1 1 calc R U . . .
H6B H 0.907892 0.404745 0.662554 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7393(6) 0.3228(2) 0.7296(3) 0.0382(16) Uani 1 1 d . . . . .
H7A H 0.811505 0.308233 0.748861 0.046 Uiso 1 1 calc R U . . .
H7B H 0.677266 0.318823 0.754761 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7013(7) 0.2969(3) 0.6744(3) 0.052(2) Uani 1 1 d . . . . .
H8A H 0.762293 0.299598 0.648955 0.078 Uiso 1 1 calc R U . . .
H8B H 0.627287 0.309558 0.655421 0.078 Uiso 1 1 calc R U . . .
H8C H 0.689903 0.264910 0.683232 0.078 Uiso 1 1 calc R U . . .
C9 C 0.6703(6) 0.4015(2) 0.6606(3) 0.0406(17) Uani 1 1 d . . . . .
H9A H 0.689519 0.383443 0.627634 0.049 Uiso 1 1 calc R U . . .
H9B H 0.588068 0.394477 0.666304 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6793(7) 0.4511(2) 0.6468(3) 0.052(2) Uani 1 1 d . . . . .
H10A H 0.620959 0.458713 0.614002 0.078 Uiso 1 1 calc R U . . .
H10B H 0.758432 0.457756 0.637382 0.078 Uiso 1 1 calc R U . . .
H10C H 0.664297 0.469226 0.679936 0.078 Uiso 1 1 calc R U . . .
C11 C 0.9696(7) 0.3097(3) 0.9314(3) 0.052(2) Uani 1 1 d . . . . .
H11A H 0.995339 0.279163 0.922538 0.078 Uiso 1 1 calc R U . . .
H11B H 0.901926 0.307650 0.952907 0.078 Uiso 1 1 calc R U . . .
H11C H 1.034142 0.325616 0.954526 0.078 Uiso 1 1 calc R U . . .
C12 C 0.9340(7) 0.3358(3) 0.8757(3) 0.0470(19) Uani 1 1 d . . . . .
H12A H 0.892373 0.314579 0.847548 0.056 Uiso 1 1 calc R U . . .
H12B H 1.006993 0.345347 0.860577 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9153(7) 0.4125(3) 0.9452(3) 0.047(2) Uani 1 1 d . . . . .
H13A H 0.921382 0.389656 0.976168 0.057 Uiso 1 1 calc R U . . .
H13B H 0.996226 0.421042 0.938968 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8539(8) 0.4537(3) 0.9643(3) 0.060(2) Uani 1 1 d . . . . .
H14A H 0.831212 0.473536 0.931417 0.089 Uiso 1 1 calc R U . . .
H14B H 0.907020 0.470014 0.993188 0.089 Uiso 1 1 calc R U . . .
H14C H 0.783280 0.444367 0.980778 0.089 Uiso 1 1 calc R U . . .
C15 C 0.7123(7) 0.3604(3) 0.9055(3) 0.053(2) Uani 1 1 d . . . . .
H15A H 0.693293 0.331265 0.885692 0.064 Uiso 1 1 calc R U . . .
H15B H 0.730280 0.354364 0.946996 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6097(7) 0.3919(3) 0.8947(3) 0.058(2) Uani 1 1 d . . . . .
H16A H 0.617167 0.416179 0.923925 0.070 Uiso 1 1 calc R U . . .
H16B H 0.535925 0.375143 0.897588 0.070 Uiso 1 1 calc R U . . .
C17 C 0.4950(7) 0.3823(3) 0.7787(4) 0.082(3) Uani 1 1 d . . . . .
H17A H 0.486042 0.394928 0.739481 0.098 Uiso 1 1 calc R U . . .
H17B H 0.528750 0.351562 0.776592 0.098 Uiso 1 1 calc R U . . .
C18 C 0.3727(7) 0.3772(4) 0.7962(5) 0.092(4) Uani 1 1 d . . . . .
H18A H 0.330556 0.352927 0.773706 0.139 Uiso 1 1 calc R U . . .
H18B H 0.329380 0.405689 0.789186 0.139 Uiso 1 1 calc R U . . .
H18C H 0.379048 0.369614 0.836938 0.139 Uiso 1 1 calc R U . . .
C19 C 0.5168(7) 0.4675(3) 0.8339(3) 0.050(2) Uani 1 1 d . . . . .
H19A H 0.449976 0.458433 0.854172 0.060 Uiso 1 1 calc R U . . .
H19B H 0.566321 0.488770 0.859003 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4683(8) 0.4924(3) 0.7788(4) 0.073(3) Uani 1 1 d . . . . .
H20A H 0.533617 0.501638 0.758340 0.109 Uiso 1 1 calc R U . . .
H20B H 0.424635 0.519312 0.788440 0.109 Uiso 1 1 calc R U . . .
H20C H 0.415468 0.472242 0.754495 0.109 Uiso 1 1 calc R U . . .
C21 C 0.9835(6) 0.6086(3) 0.7869(4) 0.055(2) Uani 1 1 d . . . . .
H21A H 0.958101 0.586806 0.814281 0.083 Uiso 1 1 calc R U . . .
H21B H 1.063504 0.601095 0.779512 0.083 Uiso 1 1 calc R U . . .
H21C H 0.929850 0.607120 0.751076 0.083 Uiso 1 1 calc R U . . .
C22 C 1.0833(7) 0.6676(3) 0.8867(4) 0.065(3) Uani 1 1 d . . . . .
H22A H 1.083332 0.697546 0.904533 0.098 Uiso 1 1 calc R U . . .
H22B H 1.163142 0.660100 0.879004 0.098 Uiso 1 1 calc R U . . .
H22C H 1.056616 0.644882 0.912498 0.098 Uiso 1 1 calc R U . . .
C23 C 1.0546(7) 0.7046(3) 0.7677(3) 0.061(2) Uani 1 1 d . . . . .
H23A H 1.125182 0.689289 0.757778 0.092 Uiso 1 1 calc R U . . .
H23B H 1.076975 0.733543 0.786352 0.092 Uiso 1 1 calc R U . . .
H23C H 0.999964 0.710063 0.732906 0.092 Uiso 1 1 calc R U . . .
C24 C 0.7962(9) 0.7303(3) 0.9298(3) 0.075(3) Uani 1 1 d . . . . .
H24A H 0.744512 0.706015 0.940104 0.113 Uiso 1 1 calc R U . . .
H24B H 0.767273 0.759506 0.942131 0.113 Uiso 1 1 calc R U . . .
H24C H 0.876304 0.725175 0.948830 0.113 Uiso 1 1 calc R U . . .
C25 C 0.8895(8) 0.7811(3) 0.8373(4) 0.064(2) Uani 1 1 d . . . . .
H25A H 0.967509 0.778080 0.859480 0.096 Uiso 1 1 calc R U . . .
H25B H 0.851638 0.808787 0.848725 0.096 Uiso 1 1 calc R U . . .
H25C H 0.897568 0.782551 0.796462 0.096 Uiso 1 1 calc R U . . .
C26 C 0.6417(7) 0.7454(3) 0.8197(4) 0.064(3) Uani 1 1 d . . . . .
H26A H 0.637345 0.747582 0.778019 0.096 Uiso 1 1 calc R U . . .
H26B H 0.619277 0.774508 0.835160 0.096 Uiso 1 1 calc R U . . .
H26C H 0.587947 0.721736 0.829657 0.096 Uiso 1 1 calc R U . . .
C27 C 0.8389(6) 0.5793(2) 0.9381(3) 0.0401(17) Uani 1 1 d . . . . .
H27A H 0.836456 0.558270 0.905854 0.060 Uiso 1 1 calc R U . . .
H27B H 0.888060 0.566553 0.971377 0.060 Uiso 1 1 calc R U . . .
H27C H 0.872231 0.608291 0.927755 0.060 Uiso 1 1 calc R U . . .
C28 C 0.6307(7) 0.5345(3) 0.9846(3) 0.048(2) Uani 1 1 d . . . . .
H28A H 0.554392 0.539674 0.998173 0.072 Uiso 1 1 calc R U . . .
H28B H 0.687440 0.523698 1.016386 0.072 Uiso 1 1 calc R U . . .
H28C H 0.621764 0.511672 0.954158 0.072 Uiso 1 1 calc R U . . .
C29 C 0.7016(7) 0.6272(2) 1.0203(3) 0.0461(19) Uani 1 1 d . . . . .
H29A H 0.740582 0.655257 1.010992 0.069 Uiso 1 1 calc R U . . .
H29B H 0.749223 0.612054 1.052316 0.069 Uiso 1 1 calc R U . . .
H29C H 0.623744 0.634231 1.031020 0.069 Uiso 1 1 calc R U . . .
C30 C 0.4281(7) 0.6751(3) 0.9268(4) 0.069(3) Uani 1 1 d . . . . .
H30A H 0.431330 0.668390 0.967724 0.103 Uiso 1 1 calc R U . . .
H30B H 0.349584 0.686410 0.912158 0.103 Uiso 1 1 calc R U . . .
H30C H 0.487096 0.698204 0.921278 0.103 Uiso 1 1 calc R U . . .
C31 C 0.4113(7) 0.6343(3) 0.8097(3) 0.050(2) Uani 1 1 d . . . . .
H31A H 0.453137 0.660994 0.797903 0.075 Uiso 1 1 calc R U . . .
H31B H 0.326310 0.640076 0.803707 0.075 Uiso 1 1 calc R U . . .
H31C H 0.429399 0.608103 0.786942 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3579(7) 0.5778(3) 0.9088(4) 0.070(3) Uani 1 1 d . . . . .
H32A H 0.378864 0.548573 0.893322 0.105 Uiso 1 1 calc R U . . .
H32B H 0.276625 0.585481 0.893676 0.105 Uiso 1 1 calc R U . . .
H32C H 0.365113 0.575980 0.950655 0.105 Uiso 1 1 calc R U . . .
C33 C 0.9046(7) 0.6716(3) 0.6077(3) 0.062(2) Uani 1 1 d . . . . .
H33A H 0.974868 0.667147 0.588655 0.093 Uiso 1 1 calc R U . . .
H33B H 0.871727 0.642052 0.616153 0.093 Uiso 1 1 calc R U . . .
H33C H 0.925850 0.688304 0.643464 0.093 Uiso 1 1 calc R U . . .
C34 C 0.8130(6) 0.6985(3) 0.5686(3) 0.0476(19) Uani 1 1 d . . . . .
H34A H 0.801853 0.683731 0.530558 0.057 Uiso 1 1 calc R U . . .
H34B H 0.844515 0.729236 0.563500 0.057 Uiso 1 1 calc R U . . .
C35 C 0.7087(8) 0.7312(3) 0.6635(3) 0.057(2) Uani 1 1 d . . . . .
H35A H 0.635232 0.740393 0.678334 0.068 Uiso 1 1 calc R U . . .
H35B H 0.747754 0.708310 0.690223 0.068 Uiso 1 1 calc R U . . .
C36 C 0.7902(9) 0.7731(3) 0.6646(4) 0.078(3) Uani 1 1 d . . . . .
H36A H 0.754841 0.795573 0.637048 0.117 Uiso 1 1 calc R U . . .
H36B H 0.867095 0.763902 0.654523 0.117 Uiso 1 1 calc R U . . .
H36C H 0.800173 0.786308 0.703089 0.117 Uiso 1 1 calc R U . . .
C37 C 0.6029(7) 0.7508(2) 0.5496(3) 0.0434(18) Uani 1 1 d . . . . .
H37A H 0.650793 0.778611 0.557086 0.052 Uiso 1 1 calc R U . . .
H37B H 0.599247 0.743127 0.508555 0.052 Uiso 1 1 calc R U . . .
C38 C 0.4811(7) 0.7584(2) 0.5649(3) 0.050(2) Uani 1 1 d . . . . .
H38A H 0.434564 0.776486 0.534698 0.060 Uiso 1 1 calc R U . . .
H38B H 0.485482 0.775376 0.601322 0.060 Uiso 1 1 calc R U . . .
C39 C 0.3572(7) 0.7269(2) 0.6828(3) 0.0479(19) Uani 1 1 d . . . . .
H39A H 0.409499 0.753288 0.684921 0.072 Uiso 1 1 calc R U . . .
H39B H 0.402840 0.699875 0.695619 0.072 Uiso 1 1 calc R U . . .
H39C H 0.295743 0.731820 0.707519 0.072 Uiso 1 1 calc R U . . .
C40 C 0.3000(7) 0.7202(2) 0.6207(3) 0.0451(19) Uani 1 1 d . . . . .
H40A H 0.261827 0.748833 0.606547 0.054 Uiso 1 1 calc R U . . .
H40B H 0.238000 0.696729 0.619838 0.054 Uiso 1 1 calc R U . . .
C41 C 0.3137(7) 0.6987(3) 0.5027(3) 0.050(2) Uani 1 1 d . . . . .
H41A H 0.365427 0.702414 0.472462 0.060 Uiso 1 1 calc R U . . .
H41B H 0.282380 0.667464 0.499436 0.060 Uiso 1 1 calc R U . . .
C42 C 0.2101(8) 0.7307(3) 0.4886(3) 0.066(3) Uani 1 1 d . . . . .
H42A H 0.177776 0.727136 0.448328 0.099 Uiso 1 1 calc R U . . .
H42B H 0.236544 0.762001 0.495578 0.099 Uiso 1 1 calc R U . . .
H42C H 0.149184 0.723541 0.512863 0.099 Uiso 1 1 calc R U . . .
C43 C 0.2478(6) 0.6024(2) 0.6026(3) 0.0389(16) Uani 1 1 d . . . . .
H43A H 0.212616 0.628126 0.579564 0.047 Uiso 1 1 calc R U . . .
H43B H 0.203408 0.574723 0.589377 0.047 Uiso 1 1 calc R U . . .
C44 C 0.2339(6) 0.6106(3) 0.6655(3) 0.0455(17) Uani 1 1 d . . . . .
H44A H 0.151749 0.618216 0.668807 0.068 Uiso 1 1 calc R U . . .
H44B H 0.284920 0.635732 0.680272 0.068 Uiso 1 1 calc R U . . .
H44C H 0.256140 0.583183 0.687703 0.068 Uiso 1 1 calc R U . . .
C45 C 0.4458(6) 0.5466(2) 0.6356(3) 0.0386(16) Uani 1 1 d . . . . .
H45A H 0.525890 0.537274 0.628775 0.046 Uiso 1 1 calc R U . . .
H45B H 0.450629 0.556398 0.675938 0.046 Uiso 1 1 calc R U . . .
C46 C 0.3650(7) 0.5046(2) 0.6276(3) 0.049(2) Uani 1 1 d . . . . .
H46A H 0.365747 0.492321 0.589022 0.074 Uiso 1 1 calc R U . . .
H46B H 0.284543 0.513269 0.632839 0.074 Uiso 1 1 calc R U . . .
H46C H 0.393587 0.481498 0.655904 0.074 Uiso 1 1 calc R U . . .
C47 C 0.3842(6) 0.5708(2) 0.5172(3) 0.0386(16) Uani 1 1 d . . . . .
H47A H 0.341978 0.541581 0.517051 0.046 Uiso 1 1 calc R U . . .
H47B H 0.338357 0.591545 0.489824 0.046 Uiso 1 1 calc R U . . .
C48 C 0.5069(6) 0.5638(2) 0.5006(3) 0.0432(18) Uani 1 1 d . . . . .
H48A H 0.502246 0.559740 0.458675 0.052 Uiso 1 1 calc R U . . .
H48B H 0.542802 0.536258 0.519421 0.052 Uiso 1 1 calc R U . . .
C49 C 0.5983(7) 0.6436(2) 0.4541(3) 0.0397(17) Uani 1 1 d . . . . .
H49A H 0.515044 0.647764 0.437593 0.048 Uiso 1 1 calc R U . . .
H49B H 0.631486 0.674192 0.462421 0.048 Uiso 1 1 calc R U . . .
C50 C 0.6627(7) 0.6230(2) 0.4076(3) 0.0483(19) Uani 1 1 d . . . . .
H50A H 0.644481 0.640428 0.372221 0.072 Uiso 1 1 calc R U . . .
H50B H 0.637243 0.591545 0.400896 0.072 Uiso 1 1 calc R U . . .
H50C H 0.747714 0.623773 0.419873 0.072 Uiso 1 1 calc R U . . .
C51 C 0.7441(6) 0.5851(2) 0.5309(3) 0.0396(17) Uani 1 1 d . . . . .
H51A H 0.746998 0.564412 0.498130 0.048 Uiso 1 1 calc R U . . .
H51B H 0.806943 0.608041 0.529998 0.048 Uiso 1 1 calc R U . . .
C52 C 0.7673(7) 0.5579(3) 0.5870(3) 0.059(2) Uani 1 1 d . . . . .
H52A H 0.714900 0.531584 0.584940 0.088 Uiso 1 1 calc R U . . .
H52B H 0.752333 0.577208 0.619182 0.088 Uiso 1 1 calc R U . . .
H52C H 0.849380 0.547742 0.592672 0.088 Uiso 1 1 calc R U . . .
C53 C 0.9699(8) 0.3986(4) 0.5446(4) 0.080(3) Uani 1 1 d . . . . .
H53A H 0.999242 0.385440 0.510980 0.121 Uiso 1 1 calc R U . . .
H53B H 0.883673 0.397581 0.539504 0.121 Uiso 1 1 calc R U . . .
H53C H 1.000482 0.381215 0.578729 0.121 Uiso 1 1 calc R U . . .
C54 C 1.0107(7) 0.4475(3) 0.5518(3) 0.062(3) Uani 1 1 d . . . . .
H54A H 1.097581 0.447937 0.560690 0.074 Uiso 1 1 calc R U . . .
H54B H 0.977510 0.460891 0.584682 0.074 Uiso 1 1 calc R U . . .
C55 C 0.9746(8) 0.4768(3) 0.4986(4) 0.064(2) Uani 1 1 d . . . . .
H55A H 0.998855 0.461098 0.464870 0.076 Uiso 1 1 calc R U . . .
H55B H 0.887691 0.479253 0.492645 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.439(2) . ?
Sm1 Si3 3.4291(18) . ?
Sm1 N2 2.674(5) . ?
Sm1 N3 2.568(5) . ?
Sm1 N5 2.480(5) . ?
Sm1 N6 2.423(5) . ?
Fe1 P1 2.206(2) . ?
Fe1 P2 2.2017(17) . ?
Fe1 P3 2.1961(18) . ?
Fe1 P4 2.220(2) . ?
Fe1 N1 1.757(5) . ?
Fe2 P5 2.2146(19) . ?
Fe2 P6 2.1913(19) . ?
Fe2 P7 2.2043(19) . ?
Fe2 P8 2.1784(18) . ?
Fe2 N4 1.759(5) . ?
P1 C2 1.841(7) . ?
P1 C4 1.843(7) . ?
P1 C5 1.829(6) . ?
P2 C6 1.851(7) . ?
P2 C7 1.860(6) . ?
P2 C9 1.846(6) . ?
P3 C12 1.852(7) . ?
P3 C13 1.853(7) . ?
P3 C15 1.836(8) . ?
P4 C16 1.840(8) . ?
P4 C17 1.837(8) . ?
P4 C19 1.825(7) . ?
P5 C34 1.834(8) . ?
P5 C35 1.832(7) . ?
P5 C37 1.837(7) . ?
P6 C38 1.856(7) . ?
P6 C40 1.860(8) . ?
P6 C41 1.852(7) . ?
P7 C43 1.841(7) . ?
P7 C45 1.839(6) . ?
P7 C47 1.845(6) . ?
P8 C48 1.858(7) . ?
P8 C49 1.849(7) . ?
P8 C51 1.863(7) . ?
Si1 N5 1.669(6) . ?
Si1 C21 1.899(7) . ?
Si1 C22 1.874(7) . ?
Si1 C23 1.876(8) . ?
Si2 N5 1.690(6) . ?
Si2 C24 1.857(8) . ?
Si2 C25 1.875(8) . ?
Si2 C26 1.886(7) . ?
Si3 N6 1.693(5) . ?
Si3 C27 1.888(7) . ?
Si3 C28 1.872(7) . ?
Si3 C29 1.881(7) . ?
Si4 N6 1.682(5) . ?
Si4 C30 1.863(8) . ?
Si4 C31 1.882(7) . ?
Si4 C32 1.869(8) . ?
N1 N2 1.140(7) . ?
N3 N4 1.141(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.534(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.529(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.513(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.508(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.534(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.502(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.494(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.518(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.534(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.528(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.548(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.501(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.538(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.519(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.531(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.543(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.521(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.524(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.541(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.519(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.536(12) . ?
C55 C55 1.488(17) 3_766 ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

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 107.04(5) . . ?
N2 Sm1 Si1 108.19(14) . . ?
N2 Sm1 Si3 87.69(13) . . ?
N3 Sm1 Si1 100.59(14) . . ?
N3 Sm1 Si3 150.64(14) . . ?
N3 Sm1 N2 93.07(18) . . ?
N5 Sm1 Si1 27.05(14) . . ?
N5 Sm1 Si3 103.32(13) . . ?
N5 Sm1 N2 135.23(19) . . ?
N5 Sm1 N3 96.71(18) . . ?
N6 Sm1 Si1 125.60(12) . . ?
N6 Sm1 Si3 27.33(12) . . ?
N6 Sm1 N2 98.90(18) . . ?
N6 Sm1 N3 124.48(19) . . ?
N6 Sm1 N5 110.66(18) . . ?
P1 Fe1 P4 179.24(8) . . ?
P2 Fe1 P1 83.71(7) . . ?
P2 Fe1 P4 96.98(7) . . ?
P3 Fe1 P1 94.22(7) . . ?
P3 Fe1 P2 110.37(7) . . ?
P3 Fe1 P4 85.25(7) . . ?
N1 Fe1 P1 89.67(18) . . ?
N1 Fe1 P2 124.98(17) . . ?
N1 Fe1 P3 124.59(17) . . ?
N1 Fe1 P4 90.19(18) . . ?
P6 Fe2 P5 84.48(8) . . ?
P6 Fe2 P7 93.26(8) . . ?
P7 Fe2 P5 175.40(8) . . ?
P8 Fe2 P5 92.67(7) . . ?
P8 Fe2 P6 115.08(7) . . ?
P8 Fe2 P7 84.65(7) . . ?
N4 Fe2 P5 92.23(18) . . ?
N4 Fe2 P6 123.7(2) . . ?
N4 Fe2 P7 92.35(18) . . ?
N4 Fe2 P8 121.2(2) . . ?
C2 P1 Fe1 124.7(3) . . ?
C2 P1 C4 101.0(4) . . ?
C4 P1 Fe1 113.2(2) . . ?
C5 P1 Fe1 110.2(2) . . ?
C5 P1 C2 103.0(3) . . ?
C5 P1 C4 102.1(3) . . ?
C6 P2 Fe1 111.8(2) . . ?
C6 P2 C7 99.0(3) . . ?
C7 P2 Fe1 120.9(2) . . ?
C9 P2 Fe1 120.2(2) . . ?
C9 P2 C6 98.6(3) . . ?
C9 P2 C7 102.3(3) . . ?
C12 P3 Fe1 121.1(2) . . ?
C12 P3 C13 99.1(3) . . ?
C13 P3 Fe1 121.4(2) . . ?
C15 P3 Fe1 111.0(2) . . ?
C15 P3 C12 99.6(4) . . ?
C15 P3 C13 100.9(4) . . ?
C16 P4 Fe1 109.6(3) . . ?
C17 P4 Fe1 122.5(3) . . ?
C17 P4 C16 103.7(5) . . ?
C19 P4 Fe1 117.7(3) . . ?
C19 P4 C16 99.0(4) . . ?
C19 P4 C17 101.1(4) . . ?
C34 P5 Fe2 125.7(3) . . ?
C34 P5 C37 101.7(3) . . ?
C35 P5 Fe2 113.5(3) . . ?
C35 P5 C34 101.4(4) . . ?
C35 P5 C37 102.4(4) . . ?
C37 P5 Fe2 109.3(2) . . ?
C38 P6 Fe2 111.5(3) . . ?
C38 P6 C40 99.2(3) . . ?
C40 P6 Fe2 122.0(2) . . ?
C41 P6 Fe2 118.1(2) . . ?
C41 P6 C38 101.1(4) . . ?
C41 P6 C40 101.6(3) . . ?
C43 P7 Fe2 126.5(2) . . ?
C43 P7 C47 101.6(3) . . ?
C45 P7 Fe2 113.0(2) . . ?
C45 P7 C43 100.5(3) . . ?
C45 P7 C47 102.8(3) . . ?
C47 P7 Fe2 109.5(2) . . ?
C48 P8 Fe2 112.2(2) . . ?
C48 P8 C51 97.2(3) . . ?
C49 P8 Fe2 120.2(2) . . ?
C49 P8 C48 100.6(3) . . ?
C49 P8 C51 101.5(3) . . ?
C51 P8 Fe2 121.0(2) . . ?
N5 Si1 Sm1 42.52(19) . . ?
N5 Si1 C21 108.7(3) . . ?
N5 Si1 C22 114.3(3) . . ?
N5 Si1 C23 115.5(3) . . ?
C21 Si1 Sm1 67.5(2) . . ?
C22 Si1 Sm1 117.0(3) . . ?
C22 Si1 C21 106.9(4) . . ?
C22 Si1 C23 105.7(4) . . ?
C23 Si1 Sm1 137.1(3) . . ?
C23 Si1 C21 105.2(4) . . ?
N5 Si2 C24 113.7(4) . . ?
N5 Si2 C25 114.1(4) . . ?
N5 Si2 C26 111.9(3) . . ?
C24 Si2 C25 104.8(4) . . ?
C24 Si2 C26 105.6(4) . . ?
C25 Si2 C26 106.1(4) . . ?
N6 Si3 Sm1 41.06(18) . . ?
N6 Si3 C27 107.4(3) . . ?
N6 Si3 C28 114.7(3) . . ?
N6 Si3 C29 116.6(3) . . ?
C27 Si3 Sm1 66.3(2) . . ?
C28 Si3 Sm1 127.1(2) . . ?
C28 Si3 C27 108.5(3) . . ?
C28 Si3 C29 103.5(3) . . ?
C29 Si3 Sm1 129.1(2) . . ?
C29 Si3 C27 105.5(3) . . ?
N6 Si4 C30 113.0(3) . . ?
N6 Si4 C31 109.0(3) . . ?
N6 Si4 C32 115.0(3) . . ?
C30 Si4 C31 106.3(4) . . ?
C30 Si4 C32 106.9(4) . . ?
C32 Si4 C31 106.1(4) . . ?
N2 N1 Fe1 179.0(5) . . ?
N1 N2 Sm1 171.2(5) . . ?
N4 N3 Sm1 173.6(5) . . ?
N3 N4 Fe2 179.1(6) . . ?
Si1 N5 Sm1 110.4(3) . . ?
Si1 N5 Si2 126.0(3) . . ?
Si2 N5 Sm1 121.6(3) . . ?
Si3 N6 Sm1 111.6(3) . . ?
Si4 N6 Sm1 120.2(2) . . ?
Si4 N6 Si3 128.2(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
P1 C2 H2A 109.0 . . ?
P1 C2 H2B 109.0 . . ?
C1 C2 P1 113.0(5) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
P1 C4 H4A 107.7 . . ?
P1 C4 H4B 107.7 . . ?
C3 C4 P1 118.3(6) . . ?
C3 C4 H4A 107.7 . . ?
C3 C4 H4B 107.7 . . ?
H4A C4 H4B 107.1 . . ?
P1 C5 H5A 110.4 . . ?
P1 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 P1 106.9(4) . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
P2 C6 H6A 109.8 . . ?
P2 C6 H6B 109.8 . . ?
C5 C6 P2 109.4(4) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
P2 C7 H7A 107.7 . . ?
P2 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C8 C7 P2 118.6(5) . . ?
C8 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C9 H9A 109.0 . . ?
P2 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 P2 112.9(5) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
P3 C12 H12A 107.9 . . ?
P3 C12 H12B 107.9 . . ?
C11 C12 P3 117.7(5) . . ?
C11 C12 H12A 107.9 . . ?
C11 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
P3 C13 H13A 108.8 . . ?
P3 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 P3 113.8(5) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P3 C15 H15A 109.9 . . ?
P3 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 P3 108.9(5) . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
P4 C16 H16A 109.6 . . ?
P4 C16 H16B 109.6 . . ?
C15 C16 P4 110.1(6) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
P4 C17 H17A 107.6 . . ?
P4 C17 H17B 107.6 . . ?
H17A C17 H17B 107.0 . . ?
C18 C17 P4 119.0(7) . . ?
C18 C17 H17A 107.6 . . ?
C18 C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P4 C19 H19A 108.6 . . ?
P4 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 P4 114.6(6) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
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 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
P5 C34 H34A 108.5 . . ?
P5 C34 H34B 108.5 . . ?
C33 C34 P5 115.2(6) . . ?
C33 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
P5 C35 H35A 108.2 . . ?
P5 C35 H35B 108.2 . . ?
H35A C35 H35B 107.3 . . ?
C36 C35 P5 116.6(6) . . ?
C36 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
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 . . ?
P5 C37 H37A 110.2 . . ?
P5 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 P5 107.6(5) . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
P6 C38 H38A 109.8 . . ?
P6 C38 H38B 109.8 . . ?
C37 C38 P6 109.6(5) . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
P6 C40 H40A 109.1 . . ?
P6 C40 H40B 109.1 . . ?
C39 C40 P6 112.4(5) . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
P6 C41 H41A 107.3 . . ?
P6 C41 H41B 107.3 . . ?
H41A C41 H41B 106.9 . . ?
C42 C41 P6 120.3(6) . . ?
C42 C41 H41A 107.3 . . ?
C42 C41 H41B 107.3 . . ?
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 . . ?
P7 C43 H43A 108.9 . . ?
P7 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 P7 113.5(5) . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P7 C45 H45A 108.2 . . ?
P7 C45 H45B 108.2 . . ?
H45A C45 H45B 107.3 . . ?
C46 C45 P7 116.6(5) . . ?
C46 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
P7 C47 H47A 110.3 . . ?
P7 C47 H47B 110.3 . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 P7 107.3(5) . . ?
C48 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
P8 C48 H48A 109.9 . . ?
P8 C48 H48B 109.9 . . ?
C47 C48 P8 108.7(5) . . ?
C47 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
P8 C49 H49A 107.3 . . ?
P8 C49 H49B 107.3 . . ?
H49A C49 H49B 106.9 . . ?
C50 C49 P8 120.1(5) . . ?
C50 C49 H49A 107.3 . . ?
C50 C49 H49B 107.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
P8 C51 H51A 109.2 . . ?
P8 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 P8 112.1(5) . . ?
C52 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C53 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
C53 C54 C55 113.4(7) . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
C54 C55 H55A 108.6 . . ?
C54 C55 H55B 108.6 . . ?
C55 C55 C54 114.8(9) 3_766 . ?
C55 C55 H55A 108.6 3_766 . ?
C55 C55 H55B 108.6 3_766 . ?
H55A C55 H55B 107.5 . . ?

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 N5 Si2 164.3(6) . . . . ?
Sm1 Si3 N6 Si4 178.0(6) . . . . ?
Fe1 P1 C2 C1 -65.5(7) . . . . ?
Fe1 P1 C4 C3 -173.9(5) . . . . ?
Fe1 P1 C5 C6 44.7(5) . . . . ?
Fe1 P2 C6 C5 25.3(5) . . . . ?
Fe1 P2 C7 C8 166.2(5) . . . . ?
Fe1 P2 C9 C10 43.6(7) . . . . ?
Fe1 P3 C12 C11 179.0(5) . . . . ?
Fe1 P3 C13 C14 50.1(7) . . . . ?
Fe1 P3 C15 C16 -34.0(7) . . . . ?
Fe1 P4 C16 C15 -34.3(7) . . . . ?
Fe1 P4 C17 C18 -179.9(7) . . . . ?
Fe1 P4 C19 C20 75.7(7) . . . . ?
Fe2 P5 C34 C33 -72.3(6) . . . . ?
Fe2 P5 C35 C36 -173.9(6) . . . . ?
Fe2 P5 C37 C38 43.8(5) . . . . ?
Fe2 P6 C38 C37 25.9(6) . . . . ?
Fe2 P6 C40 C39 46.9(6) . . . . ?
Fe2 P6 C41 C42 170.2(6) . . . . ?
Fe2 P7 C43 C44 -70.1(6) . . . . ?
Fe2 P7 C45 C46 -171.1(5) . . . . ?
Fe2 P7 C47 C48 43.6(5) . . . . ?
Fe2 P8 C48 C47 26.1(6) . . . . ?
Fe2 P8 C49 C50 167.9(5) . . . . ?
Fe2 P8 C51 C52 43.1(6) . . . . ?
P1 C5 C6 P2 -42.2(5) . . . . ?
P3 C15 C16 P4 42.0(8) . . . . ?
P5 C37 C38 P6 -42.4(6) . . . . ?
P7 C47 C48 P8 -42.1(6) . . . . ?
C2 P1 C4 C3 50.5(6) . . . . ?
C2 P1 C5 C6 179.8(5) . . . . ?
C4 P1 C2 C1 63.0(6) . . . . ?
C4 P1 C5 C6 -75.8(5) . . . . ?
C5 P1 C2 C1 168.2(6) . . . . ?
C5 P1 C4 C3 -55.5(6) . . . . ?
C6 P2 C7 C8 -71.5(6) . . . . ?
C6 P2 C9 C10 -77.9(6) . . . . ?
C7 P2 C6 C5 -103.2(5) . . . . ?
C7 P2 C9 C10 -179.2(6) . . . . ?
C9 P2 C6 C5 152.8(5) . . . . ?
C9 P2 C7 C8 29.4(7) . . . . ?
C12 P3 C13 C14 -174.7(6) . . . . ?
C12 P3 C15 C16 -162.8(6) . . . . ?
C13 P3 C12 C11 43.6(7) . . . . ?
C13 P3 C15 C16 95.9(6) . . . . ?
C15 P3 C12 C11 -59.2(7) . . . . ?
C15 P3 C13 C14 -73.0(6) . . . . ?
C16 P4 C17 C18 55.7(10) . . . . ?
C16 P4 C19 C20 -166.5(7) . . . . ?
C17 P4 C16 C15 98.1(7) . . . . ?
C17 P4 C19 C20 -60.5(7) . . . . ?
C19 P4 C16 C15 -158.1(6) . . . . ?
C19 P4 C17 C18 -46.5(10) . . . . ?
C21 Si1 N5 Sm1 15.0(4) . . . . ?
C21 Si1 N5 Si2 179.2(4) . . . . ?
C22 Si1 N5 Sm1 -104.3(4) . . . . ?
C22 Si1 N5 Si2 60.0(6) . . . . ?
C23 Si1 N5 Sm1 132.9(3) . . . . ?
C23 Si1 N5 Si2 -62.8(5) . . . . ?
C24 Si2 N5 Sm1 73.7(5) . . . . ?
C24 Si2 N5 Si1 -89.0(5) . . . . ?
C25 Si2 N5 Sm1 -166.2(4) . . . . ?
C25 Si2 N5 Si1 31.2(6) . . . . ?
C26 Si2 N5 Sm1 -45.8(5) . . . . ?
C26 Si2 N5 Si1 151.5(5) . . . . ?
C27 Si3 N6 Sm1 1.9(4) . . . . ?
C27 Si3 N6 Si4 179.9(4) . . . . ?
C28 Si3 N6 Sm1 -118.8(3) . . . . ?
C28 Si3 N6 Si4 59.1(5) . . . . ?
C29 Si3 N6 Sm1 120.0(3) . . . . ?
C29 Si3 N6 Si4 -62.1(5) . . . . ?
C30 Si4 N6 Sm1 -111.9(4) . . . . ?
C30 Si4 N6 Si3 70.2(6) . . . . ?
C31 Si4 N6 Sm1 5.9(4) . . . . ?
C31 Si4 N6 Si3 -171.9(4) . . . . ?
C32 Si4 N6 Sm1 124.9(4) . . . . ?
C32 Si4 N6 Si3 -52.9(6) . . . . ?
C34 P5 C35 C36 48.7(8) . . . . ?
C34 P5 C37 C38 178.5(5) . . . . ?
C35 P5 C34 C33 57.9(6) . . . . ?
C35 P5 C37 C38 -76.8(6) . . . . ?
C37 P5 C34 C33 163.4(6) . . . . ?
C37 P5 C35 C36 -56.2(8) . . . . ?
C38 P6 C40 C39 -75.7(5) . . . . ?
C38 P6 C41 C42 -68.0(8) . . . . ?
C40 P6 C38 C37 155.7(5) . . . . ?
C40 P6 C41 C42 33.9(8) . . . . ?
C41 P6 C38 C37 -100.5(5) . . . . ?
C41 P6 C40 C39 -179.1(5) . . . . ?
C43 P7 C45 C46 51.5(6) . . . . ?
C43 P7 C47 C48 179.5(5) . . . . ?
C45 P7 C43 C44 59.1(6) . . . . ?
C45 P7 C47 C48 -76.8(5) . . . . ?
C47 P7 C43 C44 164.7(5) . . . . ?
C47 P7 C45 C46 -53.2(6) . . . . ?
C48 P8 C49 C50 -68.4(6) . . . . ?
C48 P8 C51 C52 -78.3(6) . . . . ?
C49 P8 C48 C47 -102.9(5) . . . . ?
C49 P8 C51 C52 179.3(6) . . . . ?
C51 P8 C48 C47 153.9(5) . . . . ?
C51 P8 C49 C50 31.2(6) . . . . ?
C53 C54 C55 C55 -172.9(10) . . . 3_766 ?

_olex2_date_sample_data_collection 2023-10-31
_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 1.920
_oxdiff_exptl_absorpt_empirical_full_min 0.549
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nj1227
_database_code_depnum_ccdc_archive 'CCDC 2331569'
_audit_update_record             
;
2024-02-07 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2023-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H84 Fe N4 P4 Si4 Sm'
_chemical_formula_sum            'C32 H84 Fe N4 P4 Si4 Sm'
_chemical_formula_weight         967.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H84 N4 P4 Si4 Fe Sm'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.9865(4)
_cell_length_b                   19.1066(5)
_cell_length_c                   25.5457(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10243.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10705
_cell_measurement_temperature    200.15
_cell_measurement_theta_max      72.4410
_cell_measurement_theta_min      3.3990
_shelx_estimated_absorpt_T_max   0.206
_shelx_estimated_absorpt_T_min   0.109
_exptl_absorpt_coefficient_mu    13.044
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -2 0.0917
-1 -1 2 0.0917
1 -2 2 0.1301
-2 2 -1 0.1309
-1 2 -2 0.1110
1 2 -1 0.1001
2 1 -1 0.1052
-1 -2 1 0.1017
1 1 0 0.1099
1 2 0 0.1082
-4 12 2 0.1182
-1 -1 0 0.1166
-1 -2 0 0.1098
1 -2 -1 0.1329
2 -2 -1 0.1360
-1 2 1 0.1247
3 12 4 0.1157
9 9 2 0.1162
13 2 -1 0.1242
-12 -6 -1 0.1187
-6 -11 -3 0.1082
1 2 2 0.1189
0 -1 -1 0.1158
-1 -2 -2 0.1073
-12 -4 -6 0.1178
1 -1 -1 0.1217
10 6 8 0.1303
0 1 2 0.1042
-3 7 13 0.0970
5 5 14 0.1131
11 1 9 0.1397
2 -1 -1 0.1293
0 -1 -2 0.0984
8 -7 -10 0.1096
-6 -4 -14 0.1023
0 0 1 0.0955
-6 3 14 0.0917
5 -2 15 0.1151
5 -2 -15 0.0850
0 0 -1 0.0820
-4 2 -16 0.0958
0 -1 2 0.0986
-7 -3 14 0.0815
1 0 -1 0.1014
0 1 -2 0.0822
-12 -4 6 0.1045
1 -12 3 0.1210

_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.177
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
0.9999 1.0000 -2.0003 0.1154 0.1004 0.0553
-0.9999 -1.0000 2.0003 -0.1154 -0.1004 -0.0553
1.0001 -2.0000 2.0000 -0.1478 -0.1107 0.1086
-2.0001 2.0000 -0.9998 0.1005 0.0812 -0.1856
-1.0001 2.0000 -2.0000 0.1478 0.1107 -0.1086
0.9999 2.0000 -1.0005 0.0651 0.1753 0.0104
2.0000 1.0000 -1.0006 0.0444 0.1337 0.1090
-0.9999 -2.0000 1.0005 -0.0651 -0.1753 -0.0104
1.0000 1.0000 -0.0004 -0.0029 0.1042 0.0321
0.9999 2.0000 -0.0006 0.0060 0.1771 -0.0012
-4.3956 11.6127 2.3224 0.0177 0.7133 -0.7006
-1.0000 -1.0000 0.0004 0.0029 -0.1042 -0.0321
-0.9999 -2.0000 0.0006 -0.0060 -0.1771 0.0012
1.0001 -2.0000 -0.9999 0.0295 -0.1164 0.1435
2.0001 -2.0000 -1.0001 0.0178 -0.0850 0.2089
-1.0001 2.0000 0.9999 -0.0295 0.1164 -0.1435
2.7403 11.7330 4.2027 -0.1766 0.9493 -0.2602
9.3692 8.8128 2.4054 -0.1746 0.9407 0.2910
13.4012 2.1614 -0.5512 -0.1065 0.5765 0.8101
-12.0627 -5.7057 -0.9410 0.1474 -0.7958 -0.5874
-6.3990 -10.6423 -3.4098 0.1827 -0.9829 -0.0243
1.0000 2.0000 1.9994 -0.1123 0.1809 -0.0245
0.0000 -1.0000 -0.9998 0.0502 -0.0748 0.0449
-1.0000 -2.0000 -1.9994 0.1123 -0.1809 0.0245
-11.9286 -3.9387 -6.0237 0.4621 -0.6724 -0.5783
1.0000 -1.0000 -1.0001 0.0384 -0.0435 0.1103
10.1196 5.9331 7.7584 -0.5255 0.7644 0.3736
-0.0000 1.0000 1.9998 -0.1094 0.0767 -0.0565
-3.3611 6.8218 13.2329 -0.6822 0.4171 -0.6006
4.6670 4.7841 14.2082 -0.8527 0.5220 -0.0195
11.1525 0.7233 9.4775 -0.6857 0.4202 0.5944
2.0001 -1.0000 -1.0003 0.0266 -0.0121 0.1756
0.0000 -1.0000 -1.9998 0.1094 -0.0767 0.0565
7.6680 -6.8280 -10.2254 0.4534 -0.2769 0.8472
-6.3427 -4.0276 -13.6549 0.8465 -0.5183 -0.1216
0.0000 0.0000 1.0000 -0.0591 0.0019 -0.0116
-6.1533 2.5327 14.4009 -0.7564 0.0191 -0.6539
4.6614 -2.0555 15.3438 -0.9806 0.0253 0.1945
4.7261 -1.9230 -15.3386 0.8341 -0.0212 0.5512
-0.0000 -0.0000 -1.0000 0.0591 -0.0019 0.0116
-3.8955 1.7329 -15.7262 0.9913 -0.0255 -0.1292
0.0001 -1.0000 2.0001 -0.1271 -0.0691 0.0100
-6.7242 -3.1639 13.7817 -0.7636 -0.4153 -0.4944
1.0000 -0.0000 -1.0002 0.0473 0.0294 0.0770
-0.0001 1.0000 -2.0001 0.1271 0.0691 -0.0100
-12.2025 -3.5080 5.6599 -0.2217 -0.6274 -0.7465
0.9130 -12.1580 3.0861 -0.3013 -0.8519 0.4283

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34072
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.545
_diffrn_reflns_theta_min         3.460
_diffrn_ambient_temperature      200.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -47.00   1.00    6.00    --  -43.13 112.00-135.00   26
  2  ω     65.00 127.00   1.00   24.00    --  103.49 -35.00-147.00   62
  3  ω    111.00 160.00   1.00   24.00    --  103.49 112.00-135.00   49
  4  ω    121.00 165.00   1.00   24.00    --  103.49  90.00 140.00   44
  5  ω   -106.00 -21.00   1.00    6.00    --  -43.13 -37.00-180.00   85
  6  ω    -28.00  -2.00   1.00    6.00    --  -43.13 112.00-135.00   26
  7  ω     27.00  95.00   1.00    6.00    --   43.13-125.00-120.00   68
  8  ω     62.00 146.00   1.00   24.00    --  103.49 178.00-120.00   84
  9  ω    105.00 161.00   1.00   24.00    --  103.49 111.00  30.00   56
 10  ω    108.00 157.00   1.00   24.00    --  103.49  77.00 -90.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0118088000
_diffrn_orient_matrix_UB_12      0.0088832000
_diffrn_orient_matrix_UB_13      -0.0591298000
_diffrn_orient_matrix_UB_21      0.0313360000
_diffrn_orient_matrix_UB_22      0.0729067000
_diffrn_orient_matrix_UB_23      0.0018949000
_diffrn_orient_matrix_UB_31      0.0653414000
_diffrn_orient_matrix_UB_32      -0.0332737000
_diffrn_orient_matrix_UB_33      -0.0116338000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7885
_reflns_number_total             9892
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (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)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         9892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+3.5970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B)
2.b 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), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,
 H24B,H24C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.39979(2) 0.58976(2) 0.58590(2) 0.04779(7) Uani 1 1 d . . . . .
Fe1 Fe 0.38649(2) 0.51041(3) 0.78984(2) 0.03490(11) Uani 1 1 d . . . . .
P1 P 0.45684(4) 0.42729(5) 0.77457(4) 0.0444(2) Uani 1 1 d . . . . .
P2 P 0.45335(5) 0.54023(5) 0.85238(4) 0.0473(2) Uani 1 1 d . . . . .
P3 P 0.31145(5) 0.43757(6) 0.81498(4) 0.0480(2) Uani 1 1 d . . . . .
P4 P 0.31583(5) 0.59088(6) 0.81071(4) 0.0517(2) Uani 1 1 d . . . . .
Si1 Si 0.24153(5) 0.57775(8) 0.56843(5) 0.0601(3) Uani 1 1 d . . . . .
Si2 Si 0.28990(6) 0.72933(8) 0.57448(5) 0.0663(3) Uani 1 1 d . . . . .
Si3 Si 0.47249(5) 0.62357(6) 0.46566(4) 0.0446(2) Uani 1 1 d . . . . .
Si4 Si 0.54370(5) 0.67787(7) 0.56078(4) 0.0556(3) Uani 1 1 d . . . . .
N1 N 0.39750(17) 0.5586(2) 0.68355(14) 0.0603(9) Uani 1 1 d . . . . .
N2 N 0.39287(14) 0.54037(16) 0.72539(11) 0.0420(6) Uani 1 1 d . . . . .
N3 N 0.29614(16) 0.6410(2) 0.57315(13) 0.0570(8) Uani 1 1 d . . . . .
N4 N 0.48363(14) 0.63661(17) 0.53010(11) 0.0458(7) Uani 1 1 d . . . . .
C1 C 0.2830(3) 0.4898(3) 0.5715(2) 0.0787(14) Uani 1 1 d . . . . .
H1A H 0.311285 0.484756 0.541177 0.118 Uiso 1 1 calc R U . . .
H1B H 0.251111 0.452358 0.571069 0.118 Uiso 1 1 calc R U . . .
H1C H 0.308105 0.486814 0.603750 0.118 Uiso 1 1 calc R U . . .
C2 C 0.1813(2) 0.5753(4) 0.6225(2) 0.0932(19) Uani 1 1 d . . . . .
H2A H 0.157637 0.531178 0.620940 0.140 Uiso 1 1 calc R U . . .
H2B H 0.151708 0.614623 0.618578 0.140 Uiso 1 1 calc R U . . .
H2C H 0.203149 0.578907 0.656327 0.140 Uiso 1 1 calc R U . . .
C3 C 0.1968(3) 0.5763(4) 0.5053(2) 0.104(2) Uani 1 1 d . . . . .
H3A H 0.172623 0.619882 0.501542 0.156 Uiso 1 1 calc R U . . .
H3B H 0.167374 0.536461 0.505131 0.156 Uiso 1 1 calc R U . . .
H3C H 0.226884 0.571766 0.476198 0.156 Uiso 1 1 calc R U . . .
C4 C 0.2134(3) 0.7637(4) 0.6012(4) 0.140(3) Uani 1 1 d . . . . .
H4A H 0.177991 0.747993 0.579079 0.210 Uiso 1 1 calc R U . . .
H4B H 0.214604 0.814994 0.601628 0.210 Uiso 1 1 calc R U . . .
H4C H 0.207251 0.746260 0.636915 0.210 Uiso 1 1 calc R U . . .
C5 C 0.3018(4) 0.7708(3) 0.5092(3) 0.111(2) Uani 1 1 d . . . . .
H5A H 0.343451 0.757194 0.495231 0.167 Uiso 1 1 calc R U . . .
H5B H 0.299980 0.821836 0.512881 0.167 Uiso 1 1 calc R U . . .
H5C H 0.268184 0.755244 0.485284 0.167 Uiso 1 1 calc R U . . .
C6 C 0.3551(4) 0.7661(4) 0.6166(4) 0.138(3) Uani 1 1 d . . . . .
H6A H 0.350296 0.748635 0.652458 0.208 Uiso 1 1 calc R U . . .
H6B H 0.352475 0.817313 0.616642 0.208 Uiso 1 1 calc R U . . .
H6C H 0.396558 0.751559 0.602706 0.208 Uiso 1 1 calc R U . . .
C7 C 0.3918(2) 0.5833(3) 0.4548(2) 0.0694(13) Uani 1 1 d . . . . .
H7A H 0.390593 0.536748 0.470877 0.104 Uiso 1 1 calc R U . . .
H7B H 0.383807 0.579102 0.417119 0.104 Uiso 1 1 calc R U . . .
H7C H 0.359064 0.613010 0.470674 0.104 Uiso 1 1 calc R U . . .
C8 C 0.4762(3) 0.7045(2) 0.42443(18) 0.0696(13) Uani 1 1 d . . . . .
H8A H 0.449198 0.740826 0.439921 0.104 Uiso 1 1 calc R U . . .
H8B H 0.461168 0.693804 0.389020 0.104 Uiso 1 1 calc R U . . .
H8C H 0.520344 0.721240 0.422785 0.104 Uiso 1 1 calc R U . . .
C9 C 0.5301(2) 0.5578(3) 0.43640(16) 0.0612(11) Uani 1 1 d . . . . .
H9A H 0.573629 0.576217 0.438607 0.092 Uiso 1 1 calc R U . . .
H9B H 0.519083 0.549543 0.399640 0.092 Uiso 1 1 calc R U . . .
H9C H 0.527441 0.513680 0.455834 0.092 Uiso 1 1 calc R U . . .
C10 C 0.5487(3) 0.7740(3) 0.5453(2) 0.0856(16) Uani 1 1 d . . . . .
H10A H 0.563582 0.780226 0.509222 0.128 Uiso 1 1 calc R U . . .
H10B H 0.578678 0.796595 0.569395 0.128 Uiso 1 1 calc R U . . .
H10C H 0.506504 0.795327 0.549198 0.128 Uiso 1 1 calc R U . . .
C11 C 0.6246(2) 0.6402(3) 0.5469(3) 0.0838(16) Uani 1 1 d . . . . .
H11A H 0.625224 0.590667 0.556813 0.126 Uiso 1 1 calc R U . . .
H11B H 0.656791 0.665665 0.567084 0.126 Uiso 1 1 calc R U . . .
H11C H 0.633965 0.644601 0.509424 0.126 Uiso 1 1 calc R U . . .
C12 C 0.5316(3) 0.6711(4) 0.6334(2) 0.105(2) Uani 1 1 d . . . . .
H12A H 0.489671 0.690043 0.642615 0.158 Uiso 1 1 calc R U . . .
H12B H 0.564826 0.697839 0.651474 0.158 Uiso 1 1 calc R U . . .
H12C H 0.533967 0.621893 0.644045 0.158 Uiso 1 1 calc R U . . .
C13 C 0.4109(2) 0.3388(3) 0.69480(19) 0.0711(13) Uani 1 1 d . . . . .
H13A H 0.445225 0.349344 0.670063 0.107 Uiso 1 1 calc R U . . .
H13B H 0.377363 0.374249 0.691727 0.107 Uiso 1 1 calc R U . . .
H13C H 0.393051 0.292541 0.686866 0.107 Uiso 1 1 calc R U . . .
C14 C 0.4372(2) 0.3389(2) 0.75027(18) 0.0589(10) Uani 1 1 d . . . . .
H14A H 0.476024 0.309620 0.751353 0.071 Uiso 1 1 calc R U . . .
H14B H 0.405332 0.317503 0.773955 0.071 Uiso 1 1 calc R U . . .
C15 C 0.5181(2) 0.4547(3) 0.72730(18) 0.0611(11) Uani 1 1 d . . . . .
H15A H 0.496835 0.462735 0.693238 0.073 Uiso 1 1 calc R U . . .
H15B H 0.535364 0.500230 0.739080 0.073 Uiso 1 1 calc R U . . .
C16 C 0.5741(2) 0.4057(4) 0.7180(3) 0.0938(19) Uani 1 1 d . . . . .
H16A H 0.601489 0.425063 0.690497 0.141 Uiso 1 1 calc R U . . .
H16B H 0.558185 0.359737 0.706977 0.141 Uiso 1 1 calc R U . . .
H16C H 0.598610 0.400677 0.750382 0.141 Uiso 1 1 calc R U . . .
C17 C 0.5034(2) 0.4076(2) 0.83357(17) 0.0562(10) Uani 1 1 d . . . . .
H17A H 0.477752 0.379681 0.858486 0.067 Uiso 1 1 calc R U . . .
H17B H 0.542139 0.380702 0.824367 0.067 Uiso 1 1 calc R U . . .
C18 C 0.5215(2) 0.4776(2) 0.85773(18) 0.0629(11) Uani 1 1 d . . . . .
H18A H 0.559115 0.496992 0.839431 0.075 Uiso 1 1 calc R U . . .
H18B H 0.532756 0.470892 0.895019 0.075 Uiso 1 1 calc R U . . .
C19 C 0.4985(2) 0.6230(2) 0.84760(19) 0.0598(11) Uani 1 1 d . . . . .
H19A H 0.469620 0.662359 0.856060 0.072 Uiso 1 1 calc R U . . .
H19B H 0.532895 0.622565 0.874130 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5278(2) 0.6358(3) 0.7943(2) 0.0785(15) Uani 1 1 d . . . . .
H20A H 0.495231 0.629513 0.767218 0.118 Uiso 1 1 calc R U . . .
H20B H 0.562617 0.602619 0.788553 0.118 Uiso 1 1 calc R U . . .
H20C H 0.544346 0.683744 0.792737 0.118 Uiso 1 1 calc R U . . .
C21 C 0.4262(3) 0.5434(3) 0.92144(16) 0.0690(13) Uani 1 1 d . . . . .
H21A H 0.385122 0.568886 0.922173 0.083 Uiso 1 1 calc R U . . .
H21B H 0.417317 0.494755 0.932621 0.083 Uiso 1 1 calc R U . . .
C22 C 0.4694(3) 0.5764(3) 0.9625(2) 0.0914(18) Uani 1 1 d . . . . .
H22A H 0.511878 0.555192 0.960494 0.137 Uiso 1 1 calc R U . . .
H22B H 0.451489 0.568441 0.997440 0.137 Uiso 1 1 calc R U . . .
H22C H 0.472760 0.626847 0.956078 0.137 Uiso 1 1 calc R U . . .
C23 C 0.3291(2) 0.3737(3) 0.86715(16) 0.0637(11) Uani 1 1 d . . . . .
H23A H 0.367244 0.346932 0.856311 0.076 Uiso 1 1 calc R U . . .
H23B H 0.340905 0.400411 0.898925 0.076 Uiso 1 1 calc R U . . .
C24 C 0.2778(3) 0.3211(3) 0.8827(2) 0.0893(17) Uani 1 1 d . . . . .
H24A H 0.271847 0.287270 0.854315 0.134 Uiso 1 1 calc R U . . .
H24B H 0.237703 0.345848 0.889217 0.134 Uiso 1 1 calc R U . . .
H24C H 0.291059 0.296512 0.914545 0.134 Uiso 1 1 calc R U . . .
C25 C 0.2698(2) 0.3817(3) 0.76654(18) 0.0614(11) Uani 1 1 d . . . . .
H25A H 0.298609 0.343041 0.756266 0.074 Uiso 1 1 calc R U . . .
H25B H 0.232074 0.360495 0.783651 0.074 Uiso 1 1 calc R U . . .
C26 C 0.2482(3) 0.4188(3) 0.7180(2) 0.0739(13) Uani 1 1 d . . . . .
H26A H 0.229234 0.384890 0.693720 0.111 Uiso 1 1 calc R U . . .
H26B H 0.284812 0.441361 0.701194 0.111 Uiso 1 1 calc R U . . .
H26C H 0.216439 0.454281 0.727193 0.111 Uiso 1 1 calc R U . . .
C27 C 0.2409(2) 0.4842(3) 0.8427(2) 0.0681(12) Uani 1 1 d . . . . .
H27A H 0.206998 0.487533 0.815794 0.082 Uiso 1 1 calc R U . . .
H27B H 0.223792 0.457705 0.872837 0.082 Uiso 1 1 calc R U . . .
C28 C 0.2601(2) 0.5568(3) 0.8601(2) 0.0744(14) Uani 1 1 d . . . . .
H28A H 0.280897 0.554840 0.894805 0.089 Uiso 1 1 calc R U . . .
H28B H 0.222155 0.587416 0.862599 0.089 Uiso 1 1 calc R U . . .
C29 C 0.3349(3) 0.6762(3) 0.8399(2) 0.0800(16) Uani 1 1 d . . . . .
H29A H 0.295403 0.697776 0.853550 0.096 Uiso 1 1 calc R U . . .
H29B H 0.364457 0.669322 0.869630 0.096 Uiso 1 1 calc R U . . .
C30 C 0.3658(3) 0.7260(3) 0.7995(3) 0.106(2) Uani 1 1 d . . . . .
H30A H 0.338198 0.729965 0.768760 0.159 Uiso 1 1 calc R U . . .
H30B H 0.407388 0.707355 0.788950 0.159 Uiso 1 1 calc R U . . .
H30C H 0.371561 0.772338 0.815331 0.159 Uiso 1 1 calc R U . . .
C31 C 0.2637(2) 0.6150(3) 0.7558(2) 0.0682(12) Uani 1 1 d . . . . .
H31A H 0.290198 0.638659 0.729119 0.082 Uiso 1 1 calc R U . . .
H31B H 0.247515 0.571220 0.739915 0.082 Uiso 1 1 calc R U . . .
C32 C 0.2062(3) 0.6622(4) 0.7675(3) 0.106(2) Uani 1 1 d . . . . .
H32A H 0.184993 0.674747 0.734659 0.159 Uiso 1 1 calc R U . . .
H32B H 0.220731 0.704875 0.785203 0.159 Uiso 1 1 calc R U . . .
H32C H 0.176167 0.637238 0.790201 0.159 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.3591(12) . ?
Sm1 N1 2.565(4) . ?
Sm1 N3 2.407(3) . ?
Sm1 N4 2.435(3) . ?
Fe1 P1 2.2031(10) . ?
Fe1 P2 2.2013(10) . ?
Fe1 P3 2.1976(11) . ?
Fe1 P4 2.2017(11) . ?
Fe1 N2 1.748(3) . ?
P1 C14 1.845(4) . ?
P1 C15 1.840(4) . ?
P1 C17 1.835(4) . ?
P2 C18 1.869(5) . ?
P2 C19 1.848(4) . ?
P2 C21 1.855(4) . ?
P3 C23 1.844(4) . ?
P3 C25 1.854(4) . ?
P3 C27 1.868(5) . ?
P4 C28 1.839(5) . ?
P4 C29 1.836(5) . ?
P4 C31 1.837(5) . ?
Si1 N3 1.669(4) . ?
Si1 C1 1.894(6) . ?
Si1 C2 1.873(5) . ?
Si1 C3 1.865(5) . ?
Si2 N3 1.694(4) . ?
Si2 C4 1.865(6) . ?
Si2 C5 1.862(7) . ?
Si2 C6 1.877(7) . ?
Si3 N4 1.681(3) . ?
Si3 C7 1.880(5) . ?
Si3 C8 1.873(4) . ?
Si3 C9 1.898(4) . ?
Si4 N4 1.680(3) . ?
Si4 C10 1.882(6) . ?
Si4 C11 1.878(5) . ?
Si4 C12 1.877(5) . ?
N1 N2 1.128(5) . ?
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 . ?
C13 C14 1.521(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.521(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.513(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.525(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.524(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.499(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.510(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.546(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.537(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
N1 Sm1 Si1 95.44(8) . . ?
N3 Sm1 Si1 27.91(10) . . ?
N3 Sm1 N1 102.07(11) . . ?
N3 Sm1 N4 115.10(11) . . ?
N4 Sm1 Si1 131.44(7) . . ?
N4 Sm1 N1 131.93(11) . . ?
P2 Fe1 P1 83.57(4) . . ?
P2 Fe1 P4 94.17(4) . . ?
P3 Fe1 P1 94.33(4) . . ?
P3 Fe1 P2 114.12(4) . . ?
P3 Fe1 P4 83.61(4) . . ?
P4 Fe1 P1 176.05(5) . . ?
N2 Fe1 P1 91.03(10) . . ?
N2 Fe1 P2 123.36(11) . . ?
N2 Fe1 P3 122.51(11) . . ?
N2 Fe1 P4 92.92(10) . . ?
C14 P1 Fe1 124.68(15) . . ?
C15 P1 Fe1 112.31(15) . . ?
C15 P1 C14 101.3(2) . . ?
C17 P1 Fe1 111.05(15) . . ?
C17 P1 C14 102.0(2) . . ?
C17 P1 C15 103.0(2) . . ?
C18 P2 Fe1 112.01(14) . . ?
C19 P2 Fe1 120.04(15) . . ?
C19 P2 C18 99.2(2) . . ?
C19 P2 C21 101.1(2) . . ?
C21 P2 Fe1 120.18(17) . . ?
C21 P2 C18 100.7(2) . . ?
C23 P3 Fe1 119.09(15) . . ?
C23 P3 C25 101.3(2) . . ?
C23 P3 C27 101.6(2) . . ?
C25 P3 Fe1 120.53(15) . . ?
C25 P3 C27 98.8(2) . . ?
C27 P3 Fe1 112.12(16) . . ?
C28 P4 Fe1 110.32(18) . . ?
C29 P4 Fe1 124.84(17) . . ?
C29 P4 C28 100.1(3) . . ?
C29 P4 C31 102.5(2) . . ?
C31 P4 Fe1 113.05(16) . . ?
C31 P4 C28 103.5(3) . . ?
N3 Si1 Sm1 42.46(13) . . ?
N3 Si1 C1 108.9(2) . . ?
N3 Si1 C2 115.3(2) . . ?
N3 Si1 C3 114.7(3) . . ?
C1 Si1 Sm1 66.46(17) . . ?
C2 Si1 Sm1 124.80(19) . . ?
C2 Si1 C1 104.9(3) . . ?
C3 Si1 Sm1 127.8(2) . . ?
C3 Si1 C1 104.7(3) . . ?
C3 Si1 C2 107.3(3) . . ?
N3 Si2 C4 115.2(3) . . ?
N3 Si2 C5 113.3(2) . . ?
N3 Si2 C6 109.2(3) . . ?
C4 Si2 C6 106.6(4) . . ?
C5 Si2 C4 107.0(4) . . ?
C5 Si2 C6 104.8(4) . . ?
N4 Si3 C7 109.3(2) . . ?
N4 Si3 C8 115.0(2) . . ?
N4 Si3 C9 113.28(18) . . ?
C7 Si3 C9 104.2(2) . . ?
C8 Si3 C7 107.0(3) . . ?
C8 Si3 C9 107.4(2) . . ?
N4 Si4 C10 113.7(2) . . ?
N4 Si4 C11 114.2(2) . . ?
N4 Si4 C12 109.1(2) . . ?
C11 Si4 C10 106.5(3) . . ?
C12 Si4 C10 106.4(3) . . ?
C12 Si4 C11 106.4(3) . . ?
N2 N1 Sm1 174.0(4) . . ?
N1 N2 Fe1 178.7(4) . . ?
Si1 N3 Sm1 109.63(19) . . ?
Si1 N3 Si2 132.0(2) . . ?
Si2 N3 Sm1 118.18(19) . . ?
Si3 N4 Sm1 114.72(15) . . ?
Si4 N4 Sm1 116.20(15) . . ?
Si4 N4 Si3 129.08(19) . . ?
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 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
P1 C14 H14A 108.9 . . ?
P1 C14 H14B 108.9 . . ?
C13 C14 P1 113.4(3) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
P1 C15 H15A 107.8 . . ?
P1 C15 H15B 107.8 . . ?
H15A C15 H15B 107.2 . . ?
C16 C15 P1 117.9(4) . . ?
C16 C15 H15A 107.8 . . ?
C16 C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17A 110.4 . . ?
P1 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C18 C17 P1 106.6(3) . . ?
C18 C17 H17A 110.4 . . ?
C18 C17 H17B 110.4 . . ?
P2 C18 H18A 109.7 . . ?
P2 C18 H18B 109.7 . . ?
C17 C18 P2 110.0(3) . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
P2 C19 H19A 108.8 . . ?
P2 C19 H19B 108.8 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 P2 114.0(3) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
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 . . ?
P2 C21 H21A 107.6 . . ?
P2 C21 H21B 107.6 . . ?
H21A C21 H21B 107.0 . . ?
C22 C21 P2 119.0(4) . . ?
C22 C21 H21A 107.6 . . ?
C22 C21 H21B 107.6 . . ?
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 . . ?
P3 C23 H23A 107.6 . . ?
P3 C23 H23B 107.6 . . ?
H23A C23 H23B 107.0 . . ?
C24 C23 P3 118.9(4) . . ?
C24 C23 H23A 107.6 . . ?
C24 C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P3 C25 H25A 108.5 . . ?
P3 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 P3 115.0(3) . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
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 . . ?
P3 C27 H27A 109.7 . . ?
P3 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 P3 109.7(3) . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
P4 C28 H28A 110.3 . . ?
P4 C28 H28B 110.3 . . ?
C27 C28 P4 107.0(3) . . ?
C27 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
H28A C28 H28B 108.6 . . ?
P4 C29 H29A 109.3 . . ?
P4 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 P4 111.6(4) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
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 . . ?
P4 C31 H31A 107.8 . . ?
P4 C31 H31B 107.8 . . ?
H31A C31 H31B 107.2 . . ?
C32 C31 P4 117.8(4) . . ?
C32 C31 H31A 107.8 . . ?
C32 C31 H31B 107.8 . . ?
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 . . ?

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 -175.4(4) . . . . ?
Fe1 P1 C14 C13 66.4(4) . . . . ?
Fe1 P1 C15 C16 172.9(4) . . . . ?
Fe1 P1 C17 C18 -44.2(3) . . . . ?
Fe1 P2 C18 C17 -21.7(4) . . . . ?
Fe1 P2 C19 C20 -45.4(4) . . . . ?
Fe1 P2 C21 C22 -169.2(4) . . . . ?
Fe1 P3 C23 C24 -177.2(4) . . . . ?
Fe1 P3 C25 C26 -46.3(4) . . . . ?
Fe1 P3 C27 C28 -21.1(4) . . . . ?
Fe1 P4 C28 C27 -45.0(4) . . . . ?
Fe1 P4 C29 C30 72.9(4) . . . . ?
Fe1 P4 C31 C32 171.0(4) . . . . ?
P1 C17 C18 P2 39.3(4) . . . . ?
P3 C27 C28 P4 39.5(4) . . . . ?
C1 Si1 N3 Sm1 -2.9(3) . . . . ?
C1 Si1 N3 Si2 -178.3(3) . . . . ?
C2 Si1 N3 Sm1 114.7(3) . . . . ?
C2 Si1 N3 Si2 -60.7(4) . . . . ?
C3 Si1 N3 Sm1 -119.8(3) . . . . ?
C3 Si1 N3 Si2 64.8(4) . . . . ?
C4 Si2 N3 Sm1 -147.3(4) . . . . ?
C4 Si2 N3 Si1 27.8(5) . . . . ?
C5 Si2 N3 Sm1 89.0(3) . . . . ?
C5 Si2 N3 Si1 -95.9(4) . . . . ?
C6 Si2 N3 Sm1 -27.4(4) . . . . ?
C6 Si2 N3 Si1 147.7(4) . . . . ?
C7 Si3 N4 Sm1 5.9(3) . . . . ?
C7 Si3 N4 Si4 -173.4(3) . . . . ?
C8 Si3 N4 Sm1 126.2(2) . . . . ?
C8 Si3 N4 Si4 -53.1(3) . . . . ?
C9 Si3 N4 Sm1 -109.8(2) . . . . ?
C9 Si3 N4 Si4 70.9(3) . . . . ?
C10 Si4 N4 Sm1 -114.8(3) . . . . ?
C10 Si4 N4 Si3 64.5(3) . . . . ?
C11 Si4 N4 Sm1 122.7(3) . . . . ?
C11 Si4 N4 Si3 -58.0(4) . . . . ?
C12 Si4 N4 Sm1 3.8(3) . . . . ?
C12 Si4 N4 Si3 -177.0(3) . . . . ?
C14 P1 C15 C16 -51.9(5) . . . . ?
C14 P1 C17 C18 -179.0(3) . . . . ?
C15 P1 C14 C13 -61.1(4) . . . . ?
C15 P1 C17 C18 76.3(4) . . . . ?
C17 P1 C14 C13 -167.2(4) . . . . ?
C17 P1 C15 C16 53.4(5) . . . . ?
C18 P2 C19 C20 76.8(4) . . . . ?
C18 P2 C21 C22 67.3(5) . . . . ?
C19 P2 C18 C17 -149.4(3) . . . . ?
C19 P2 C21 C22 -34.4(5) . . . . ?
C21 P2 C18 C17 107.3(4) . . . . ?
C21 P2 C19 C20 179.8(4) . . . . ?
C23 P3 C25 C26 179.8(4) . . . . ?
C23 P3 C27 C28 107.2(4) . . . . ?
C25 P3 C23 C24 -42.5(5) . . . . ?
C25 P3 C27 C28 -149.2(4) . . . . ?
C27 P3 C23 C24 59.1(5) . . . . ?
C27 P3 C25 C26 76.0(4) . . . . ?
C28 P4 C29 C30 -163.5(4) . . . . ?
C28 P4 C31 C32 51.7(5) . . . . ?
C29 P4 C28 C27 -178.2(4) . . . . ?
C29 P4 C31 C32 -52.1(5) . . . . ?
C31 P4 C28 C27 76.2(4) . . . . ?
C31 P4 C29 C30 -57.1(4) . . . . ?

_olex2_date_sample_data_collection 2023-09-07
_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 3.611
_oxdiff_exptl_absorpt_empirical_full_min 0.600
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nj1161
_database_code_depnum_ccdc_archive 'CCDC 2331570'
_audit_update_record             
;
2024-02-07 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H93.2 Fe N4 O P4 Si4 Yb'
_chemical_formula_sum            'C36 H93.2 Fe N4 O P4 Si4 Yb'
_chemical_formula_weight         1063.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H93.2 N4 O1 P4 Si4 Fe1 Yb1'
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'
O O 0.0492 0.0322 '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'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   10.35562(15)
_cell_length_b                   36.8715(3)
_cell_length_c                   14.64313(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.5143(13)
_cell_angle_gamma                90
_cell_volume                     5514.23(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36339
_cell_measurement_temperature    200.07(16)
_cell_measurement_theta_max      76.5290
_cell_measurement_theta_min      3.2250
_shelx_estimated_absorpt_T_max   0.286
_shelx_estimated_absorpt_T_min   0.115
_exptl_absorpt_coefficient_mu    7.304
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.062
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2229
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1392
-1 0 2 0.2228
0 1 1 0.1189
0 2 1 0.1261
0 -1 -1 0.1225
0 -1 1 0.1206
0 1 2 0.1214
-2 -2 -1 0.2141
2 -1 1 0.2268
-1 -2 0 0.2060
1 2 0 0.2437
-2 1 0 0.2164
2 -1 0 0.2426
1 -2 0 0.2124
-1 2 0 0.2036
-5 -15 3 0.2000
0 -24 2 0.1342
-6 13 1 0.2054
0 24 -1 0.1361
5 14 -3 0.2261
5 -15 -1 0.2025
3 17 -6 0.1779
3 -17 -6 0.1720
-3 -17 6 0.1673
-3 17 6 0.1783
0 24 0 0.1396
1 18 -6 0.1285
1 -1 -9 0.1277
0 -15 -7 0.1195
-1 1 9 0.1296
-1 -16 7 0.1344
0 21 4 0.1398
0 -2 1 0.1218
0 2 -1 0.1172
-2 -16 -6 0.1387
1 -6 9 0.1152
2 5 8 0.1315
2 17 6 0.1501
0 18 -6 0.1096
-1 8 -9 0.1115
-2 -12 -7 0.1336
1 -18 6 0.1210
3 -4 7 0.1570
-3 -14 -5 0.1628
0 -21 4 0.1187
-1 11 9 0.1277
-2 -11 8 0.1377
-2 15 -6 0.1171
-5 14 -3 0.1750
-1 -14 -7 0.1122
4 -14 4 0.1744
5 8 3 0.2302

_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.229
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
-0.0004 -0.9997 0.0001 -0.0007 -0.0093 -0.0407
-1.0002 0.0018 2.0012 0.0170 0.2335 -0.0536
0.0007 0.9997 0.9998 -0.0593 0.0955 0.0221
0.0011 1.9994 0.9997 -0.0586 0.1048 0.0628
-0.0007 -0.9997 -0.9998 0.0593 -0.0955 -0.0221
-0.0002 -0.9997 1.0000 -0.0607 0.0769 -0.0594
0.0010 0.9997 1.9997 -0.1193 0.1817 0.0034
-2.0026 -1.9957 -0.9970 0.3327 0.0173 -0.0955
2.0013 -1.0033 0.9973 -0.3348 -0.0452 -0.0267
-1.0016 -1.9975 0.0016 0.1356 0.0425 -0.0978
1.0016 1.9975 -0.0016 -0.1356 -0.0425 0.0978
-2.0011 1.0033 0.0026 0.2748 0.1314 0.0080
2.0011 -1.0033 -0.0026 -0.2748 -0.1314 -0.0080
0.9999 -2.0012 -0.0012 -0.1385 -0.0796 -0.0651
-0.9999 2.0012 0.0012 0.1385 0.0796 0.0651
-5.0327 -15.1683 3.0213 0.4968 0.4255 -0.7564
-0.0228 -23.6274 1.5066 -0.1052 -0.0890 -0.9905
-5.5861 13.2996 1.4439 0.6889 0.5886 0.4230
-0.0449 23.6316 -1.4791 0.1128 0.0955 0.9890
5.2260 14.3314 -3.0474 -0.5224 -0.4473 0.7260
5.2802 -14.8026 -1.2234 -0.6614 -0.5650 -0.4934
3.0793 17.0770 -5.6939 -0.0674 -0.5193 0.8520
3.2233 -16.7446 -5.7180 -0.1113 -0.8455 -0.5223
-3.1650 -16.6182 5.8459 0.0704 0.5419 -0.8375
-3.1546 17.1181 5.5911 0.1098 0.8338 0.5410
-0.0166 23.9345 -0.1373 0.0287 0.2124 0.9768
1.0934 17.8614 -6.3061 0.2421 -0.4439 0.8628
0.6932 -1.0649 -9.4750 0.4727 -0.8693 0.1448
0.0680 -14.7409 -7.4006 0.4235 -0.7798 -0.4610
-0.7021 0.8145 9.4797 -0.4719 0.8679 -0.1552
-1.0852 -15.5903 7.2026 -0.2952 0.5418 -0.7869
0.3781 21.0067 4.3763 -0.2984 0.5503 0.7798
-0.0006 -1.9993 1.0001 -0.0614 0.0676 -0.1001
0.0006 1.9993 -1.0001 0.0614 -0.0676 0.1001
-1.7798 -15.6816 -6.2181 0.6051 -0.5741 -0.5516
1.0055 -6.3484 8.6907 -0.6640 0.6291 -0.4042
1.5872 5.3213 8.4947 -0.7231 0.6856 0.0842
1.7741 16.6342 5.8570 -0.5819 0.5522 0.5970
-0.0097 17.9788 -6.1837 0.3860 -0.3651 0.8472
-0.9087 7.7988 -8.5558 0.6437 -0.6098 0.4623
-1.7627 -12.4450 -7.2088 0.6646 -0.6304 -0.4011
1.2739 -17.7044 5.7513 -0.5330 0.2534 -0.8073
3.1328 -3.5206 7.4424 -0.8785 0.4183 -0.2309
-3.4025 -14.2505 -5.0563 0.7588 -0.3618 -0.5416
0.3404 -21.1445 4.2854 -0.3198 0.1517 -0.9353
-0.9641 10.6939 8.5024 -0.3699 0.8917 0.2610
-1.5681 -10.8821 8.4232 -0.2987 0.7204 -0.6259
-1.8311 14.7632 -6.4901 0.6515 -0.3106 0.6922
-4.5541 14.2081 -2.9985 0.8147 0.1511 0.5598
-0.5249 -13.8355 -7.4915 0.5109 -0.7431 -0.4321
3.8359 -14.0830 4.4666 -0.8043 0.0204 -0.5939
5.4451 7.9194 3.2679 -0.9362 0.0242 0.3507

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            65865
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.775
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.07(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  36.00   1.00    1.00    --  -43.01  17.00  -9.00  125
  2  ω   -123.00 -75.00   1.00    1.00    --  -43.01 -17.00-178.00   48
  3  ω     67.00 124.00   1.00    1.00    --   43.01  17.00  -9.00   57
  4  ω      2.00  27.00   1.00    1.00    --   43.01 -17.00-178.00   25
  5  ω    134.00 160.00   1.00    4.00    --  112.00  17.00  -9.00   26
  6  ω     71.00  96.00   1.00    4.00    --  112.00 -17.00-178.00   25
  7  ω    -45.00 -18.00   1.00    1.00    --  -43.01 125.00   0.00   27
  8  ω     28.00  89.00   1.00    1.00    --   43.01-125.00  30.00   61
  9  ω     28.00  92.00   1.00    1.00    --   43.01-125.00-150.00   64
 10  ω     -4.00  60.00   1.00    1.00    --   43.01 -77.00  90.00   64
 11  ω     39.00  66.00   1.00    4.00    --  112.00 -30.00  90.00   27
 12  ω     71.00 130.00   1.00    4.00    --  112.00 -30.00  90.00   59
 13  ω     46.00  73.00   1.00    4.00    --  112.00 -61.00 -90.00   27
 14  ω     53.00 109.00   1.00    4.00    --  112.00-111.00-180.00   56
 15  ω    123.00 176.00   1.00    4.00    --  112.00 111.00-120.00   53
 16  ω     53.00 109.00   1.00    4.00    --  112.00-111.00-150.00   56
 17  ω     62.00 128.00   1.00    4.00    --  112.00 178.00 120.00   66
 18  ω     84.00 176.00   1.00    4.00    --  112.00  61.00 -60.00   92
 19  ω     68.00 109.00   1.00    4.00    --  112.00-111.00 120.00   41
 20  ω    104.00 171.00   1.00    4.00    --  112.00  77.00 -90.00   67
 21  ω     40.00 109.00   1.00    4.00    --  112.00-111.00 -90.00   69
 22  ω    103.00 175.00   1.00    4.00    --  112.00  77.00-150.00   72
 23  ω     81.00 109.00   1.00    4.00    --  112.00-111.00   0.00   28
 24  ω     40.00  65.00   1.00    4.00    --  112.00-111.00   0.00   25
 25  ω    105.00 170.00   1.00    4.00    --  112.00 111.00 -30.00   65
 26  ω     62.00 102.00   1.00    4.00    --  112.00 178.00   0.00   40
 27  ω     59.00  86.00   1.00    4.00    --  112.00 -94.00 -90.00   27
 28  ω     55.00 104.00   1.00    4.00    --  112.00 -30.00 -90.00   49
 29  ω     61.00  88.00   1.00    4.00    --  112.00-111.00  60.00   27
 30  ω     84.00 177.00   1.00    4.00    --  112.00  61.00-120.00   93
 31  ω     80.00 106.00   1.00    4.00    --  112.00 -61.00 -90.00   26
 32  ω     63.00  88.00   1.00    4.00    --  112.00 -94.00-150.00   25
 33  ω     43.00  80.00   1.00    4.00    --  112.00 -61.00-120.00   37
 34  ω     86.00 140.00   1.00    4.00    --  112.00 -61.00-120.00   54
 35  ω     70.00  97.00   1.00    4.00    --  112.00-111.00 150.00   27
 36  ω    124.00 164.00   1.00    4.00    --  112.00 111.00-150.00   40
 37  ω     74.00 109.00   1.00    4.00    --  112.00-111.00 -30.00   35
 38  ω    122.00 148.00   1.00    4.00    --  112.00 111.00-180.00   26
 39  ω     70.00 108.00   1.00    4.00    --  112.00-105.00  29.51   38
 40  ω     52.00  97.00   1.00    4.00    --  112.00-111.00  90.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1370282000
_diffrn_orient_matrix_UB_12      0.0007583000
_diffrn_orient_matrix_UB_13      -0.0599956000
_diffrn_orient_matrix_UB_21      -0.0608732000
_diffrn_orient_matrix_UB_22      0.0093250000
_diffrn_orient_matrix_UB_23      0.0862416000
_diffrn_orient_matrix_UB_31      0.0163803000
_diffrn_orient_matrix_UB_32      0.0407145000
_diffrn_orient_matrix_UB_33      -0.0186584000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10704
_reflns_number_total             11541
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         11541
_refine_ls_number_restraints     292
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+1.8910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          ?
_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
 Si4-C13 \\sim Si4-C16 \\sim Si4-C15 \\sim Si4-C18 \\sim Si4-C14 \\sim Si4-C17
 with sigma of 0.02
 C13-C15 \\sim C15-C14 \\sim C13-C14 \\sim C16-C18 \\sim C18-C17 \\sim C16-C17
 with sigma of 0.02
 Si1-C6 \\sim Si1-C3 \\sim Si1-C5 \\sim Si1-C2 \\sim Si1-C1 \\sim Si1-C4
 with sigma of 0.02
 C1-C3 \\sim C3-C2 \\sim C2-C1 \\sim C4-C6 \\sim C6-C5 \\sim C4-C5
 with sigma of 0.02
 O1-C39 \\sim O1-C46 \\sim O1-C43 \\sim O1-C41
 with sigma of 0.02
 C40-C39 \\sim C44-C43 \\sim C45-C44 \\sim C46-C45 \\sim C42-C41
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Si1 \\sim Si4 \\sim O1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6
\\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C39 \\sim C40
\\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(2)
 Fixed Sof: C39(0.6) H39A(0.6) H39B(0.6) C40(0.6) H40A(0.6) H40B(0.6)
 H40C(0.6) C41(0.6) H41A(0.6) H41B(0.6) C42(0.6) H42A(0.6) H42B(0.6) H42C(0.6)
 C43(0.4) H43A(0.4) H43B(0.4) C44(0.4) H44A(0.4) H44B(0.4) C45(0.4) H45A(0.4)
 H45B(0.4) C46(0.4) H46A(0.4) H46B(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,
 H25B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B),
  C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
5.b 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), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,
 H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Yb1 Yb 0.67948(2) 0.38565(2) 0.21383(2) 0.04367(5) Uani 1 1 d . . . . .
Fe1 Fe 0.67605(3) 0.36519(2) 0.57412(2) 0.03217(8) Uani 1 1 d . . . . .
P1 P 0.62024(6) 0.30811(2) 0.54353(5) 0.04410(13) Uani 1 1 d . . . . .
P2 P 0.84632(5) 0.34090(2) 0.66271(4) 0.03634(11) Uani 1 1 d . . . . .
P3 P 0.51479(6) 0.37569(2) 0.65172(5) 0.04553(13) Uani 1 1 d . . . . .
P4 P 0.73626(6) 0.42116(2) 0.61511(4) 0.03774(12) Uani 1 1 d . . . . .
Si1 Si 0.76454(11) 0.43893(2) 0.03758(6) 0.0637(2) Uani 1 1 d D U . . .
Si2 Si 0.76640(10) 0.47551(2) 0.22272(6) 0.0600(2) Uani 1 1 d . . . . .
Si3 Si 0.91714(7) 0.32571(2) 0.20854(5) 0.04586(14) Uani 1 1 d . . . . .
Si4 Si 0.65659(9) 0.29759(2) 0.11180(7) 0.0628(2) Uani 1 1 d D U . . .
O1 O 0.4482(2) 0.39917(6) 0.17474(17) 0.0657(5) Uani 1 1 d D U . . .
N1 N 0.6676(2) 0.38142(5) 0.37891(16) 0.0477(5) Uani 1 1 d . . . . .
N2 N 0.67076(18) 0.37499(5) 0.45600(13) 0.0354(4) Uani 1 1 d . . . . .
N3 N 0.7457(2) 0.43976(5) 0.14942(15) 0.0484(5) Uani 1 1 d . . . . .
N4 N 0.7546(2) 0.32898(5) 0.17199(15) 0.0470(5) Uani 1 1 d . . . . .
C1 C 0.716(2) 0.3960(3) -0.0227(13) 0.080(4) Uani 0.49(3) 1 d D U P A 1
H1A H 0.717941 0.376421 0.022759 0.120 Uiso 0.49(3) 1 calc R U P A 1
H1B H 0.776329 0.390399 -0.065531 0.120 Uiso 0.49(3) 1 calc R U P A 1
H1C H 0.626697 0.398354 -0.057506 0.120 Uiso 0.49(3) 1 calc R U P A 1
C2 C 0.9519(11) 0.4418(4) 0.0415(15) 0.107(4) Uani 0.49(3) 1 d D U P A 1
H2A H 0.985232 0.464216 0.072699 0.161 Uiso 0.49(3) 1 calc R U P A 1
H2B H 0.971322 0.441676 -0.021818 0.161 Uiso 0.49(3) 1 calc R U P A 1
H2C H 0.994150 0.420889 0.075460 0.161 Uiso 0.49(3) 1 calc R U P A 1
C3 C 0.703(2) 0.4776(4) -0.0396(12) 0.092(4) Uani 0.49(3) 1 d D U P A 1
H3A H 0.673978 0.468643 -0.102718 0.138 Uiso 0.49(3) 1 calc R U P A 1
H3B H 0.772856 0.495433 -0.039800 0.138 Uiso 0.49(3) 1 calc R U P A 1
H3C H 0.628699 0.489081 -0.016915 0.138 Uiso 0.49(3) 1 calc R U P A 1
C4 C 0.6913(16) 0.3938(3) -0.0094(12) 0.073(3) Uani 0.51(3) 1 d D U P A 2
H4A H 0.744211 0.373810 0.020947 0.110 Uiso 0.51(3) 1 calc R U P A 2
H4B H 0.690654 0.392700 -0.076343 0.110 Uiso 0.51(3) 1 calc R U P A 2
H4C H 0.601511 0.391732 0.003083 0.110 Uiso 0.51(3) 1 calc R U P A 2
C5 C 0.9242(13) 0.4427(4) 0.0001(14) 0.099(4) Uani 0.51(3) 1 d D U P A 2
H5A H 0.969378 0.464463 0.027470 0.149 Uiso 0.51(3) 1 calc R U P A 2
H5B H 0.911721 0.444482 -0.067564 0.149 Uiso 0.51(3) 1 calc R U P A 2
H5C H 0.976939 0.421227 0.020346 0.149 Uiso 0.51(3) 1 calc R U P A 2
C6 C 0.6519(17) 0.4732(4) -0.0338(10) 0.078(3) Uani 0.51(3) 1 d D U P A 2
H6A H 0.567846 0.474022 -0.011423 0.117 Uiso 0.51(3) 1 calc R U P A 2
H6B H 0.637557 0.465964 -0.099025 0.117 Uiso 0.51(3) 1 calc R U P A 2
H6C H 0.692657 0.497284 -0.027411 0.117 Uiso 0.51(3) 1 calc R U P A 2
C7 C 0.6155(5) 0.48110(11) 0.2809(3) 0.0846(11) Uani 1 1 d . . . . .
H7A H 0.541935 0.489873 0.235450 0.127 Uiso 1 1 calc R U . . .
H7B H 0.634419 0.498636 0.331680 0.127 Uiso 1 1 calc R U . . .
H7C H 0.592659 0.457664 0.305528 0.127 Uiso 1 1 calc R U . . .
C8 C 0.7904(6) 0.52139(10) 0.1717(3) 0.1105(19) Uani 1 1 d . U . . .
H8A H 0.871361 0.521348 0.145208 0.166 Uiso 1 1 calc R U . . .
H8B H 0.796380 0.539878 0.220299 0.166 Uiso 1 1 calc R U . . .
H8C H 0.716036 0.526840 0.123009 0.166 Uiso 1 1 calc R U . . .
C9 C 0.9073(4) 0.46789(10) 0.3189(3) 0.0789(11) Uani 1 1 d . . . . .
H9A H 0.898111 0.444132 0.347102 0.118 Uiso 1 1 calc R U . . .
H9B H 0.907877 0.486888 0.365757 0.118 Uiso 1 1 calc R U . . .
H9C H 0.989507 0.468676 0.294062 0.118 Uiso 1 1 calc R U . . .
C10 C 1.0195(4) 0.32397(10) 0.1133(3) 0.0721(9) Uani 1 1 d . . . . .
H10A H 0.991363 0.303452 0.072313 0.108 Uiso 1 1 calc R U . . .
H10B H 1.111850 0.320982 0.140559 0.108 Uiso 1 1 calc R U . . .
H10C H 1.008304 0.346579 0.077720 0.108 Uiso 1 1 calc R U . . .
C11 C 0.9725(3) 0.28629(8) 0.2871(2) 0.0621(7) Uani 1 1 d . . . . .
H11A H 0.922284 0.285857 0.338275 0.093 Uiso 1 1 calc R U . . .
H11B H 1.065871 0.288898 0.311982 0.093 Uiso 1 1 calc R U . . .
H11C H 0.958132 0.263618 0.252004 0.093 Uiso 1 1 calc R U . . .
C12 C 0.9729(3) 0.36778(7) 0.2774(2) 0.0551(6) Uani 1 1 d . . . . .
H12A H 0.958441 0.389084 0.237012 0.083 Uiso 1 1 calc R U . . .
H12B H 1.066346 0.365704 0.302672 0.083 Uiso 1 1 calc R U . . .
H12C H 0.922923 0.370380 0.328318 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4844(11) 0.3049(4) 0.1449(15) 0.092(4) Uani 0.43(3) 1 d D U P B 1
H13A H 0.489217 0.301238 0.211705 0.137 Uiso 0.43(3) 1 calc R U P B 1
H13B H 0.422699 0.287432 0.111284 0.137 Uiso 0.43(3) 1 calc R U P B 1
H13C H 0.454516 0.329591 0.128520 0.137 Uiso 0.43(3) 1 calc R U P B 1
C14 C 0.698(2) 0.2492(4) 0.1490(17) 0.059(3) Uani 0.43(3) 1 d D U P B 1
H14A H 0.786701 0.243469 0.138614 0.088 Uiso 0.43(3) 1 calc R U P B 1
H14B H 0.635375 0.232684 0.112753 0.088 Uiso 0.43(3) 1 calc R U P B 1
H14C H 0.693029 0.246547 0.214931 0.088 Uiso 0.43(3) 1 calc R U P B 1
C15 C 0.630(3) 0.2981(5) -0.0164(7) 0.105(5) Uani 0.43(3) 1 d D U P B 1
H15A H 0.610133 0.322882 -0.038529 0.158 Uiso 0.43(3) 1 calc R U P B 1
H15B H 0.556785 0.282109 -0.040356 0.158 Uiso 0.43(3) 1 calc R U P B 1
H15C H 0.709507 0.289614 -0.038017 0.158 Uiso 0.43(3) 1 calc R U P B 1
C16 C 0.4800(8) 0.3098(4) 0.1000(13) 0.097(4) Uani 0.57(3) 1 d D U P B 2
H16A H 0.452369 0.308483 0.160767 0.145 Uiso 0.57(3) 1 calc R U P B 2
H16B H 0.427913 0.292834 0.057407 0.145 Uiso 0.57(3) 1 calc R U P B 2
H16C H 0.466908 0.334520 0.075618 0.145 Uiso 0.57(3) 1 calc R U P B 2
C17 C 0.676(2) 0.2503(4) 0.1583(13) 0.067(3) Uani 0.57(3) 1 d D U P B 2
H17A H 0.767354 0.242782 0.163509 0.101 Uiso 0.57(3) 1 calc R U P B 2
H17B H 0.620269 0.233799 0.116180 0.101 Uiso 0.57(3) 1 calc R U P B 2
H17C H 0.649199 0.249433 0.219498 0.101 Uiso 0.57(3) 1 calc R U P B 2
C18 C 0.6917(14) 0.2934(2) -0.0137(5) 0.071(3) Uani 0.57(3) 1 d D U P B 2
H18A H 0.668416 0.316097 -0.047037 0.106 Uiso 0.57(3) 1 calc R U P B 2
H18B H 0.639558 0.273483 -0.045385 0.106 Uiso 0.57(3) 1 calc R U P B 2
H18C H 0.784979 0.288330 -0.012290 0.106 Uiso 0.57(3) 1 calc R U P B 2
C19 C 0.6940(3) 0.27882(7) 0.6406(2) 0.0538(6) Uani 1 1 d . . . . .
H19A H 0.646395 0.281578 0.693563 0.065 Uiso 1 1 calc R U . . .
H19B H 0.689651 0.253071 0.621254 0.065 Uiso 1 1 calc R U . . .
C20 C 0.8352(3) 0.29057(7) 0.6681(2) 0.0529(6) Uani 1 1 d . . . . .
H20A H 0.889255 0.279536 0.625683 0.063 Uiso 1 1 calc R U . . .
H20B H 0.869108 0.282154 0.731755 0.063 Uiso 1 1 calc R U . . .
C21 C 0.4511(3) 0.29074(9) 0.5214(3) 0.0674(8) Uani 1 1 d . . . . .
H21A H 0.453618 0.263895 0.521479 0.081 Uiso 1 1 calc R U . . .
H21B H 0.405590 0.298526 0.572411 0.081 Uiso 1 1 calc R U . . .
C22 C 0.3730(4) 0.30361(12) 0.4300(3) 0.0881(12) Uani 1 1 d . . . . .
H22A H 0.409379 0.292847 0.378540 0.132 Uiso 1 1 calc R U . . .
H22B H 0.377768 0.330101 0.426405 0.132 Uiso 1 1 calc R U . . .
H22C H 0.281354 0.296161 0.426033 0.132 Uiso 1 1 calc R U . . .
C23 C 0.6873(4) 0.28928(7) 0.4447(2) 0.0598(7) Uani 1 1 d . . . . .
H23A H 0.646162 0.302245 0.388108 0.072 Uiso 1 1 calc R U . . .
H23B H 0.782192 0.294781 0.453992 0.072 Uiso 1 1 calc R U . . .
C24 C 0.6702(5) 0.24867(9) 0.4269(3) 0.0862(12) Uani 1 1 d . . . . .
H24A H 0.723922 0.241103 0.381066 0.129 Uiso 1 1 calc R U . . .
H24B H 0.577975 0.243407 0.403354 0.129 Uiso 1 1 calc R U . . .
H24C H 0.697824 0.235394 0.484814 0.129 Uiso 1 1 calc R U . . .
C25 C 0.8823(3) 0.35232(8) 0.78781(18) 0.0498(6) Uani 1 1 d . . . . .
H25A H 0.873232 0.378914 0.793532 0.060 Uiso 1 1 calc R U . . .
H25B H 0.813356 0.341047 0.817879 0.060 Uiso 1 1 calc R U . . .
C26 C 1.0141(4) 0.34158(12) 0.8434(2) 0.0780(10) Uani 1 1 d . . . . .
H26A H 1.083889 0.355132 0.820851 0.117 Uiso 1 1 calc R U . . .
H26B H 1.028087 0.315517 0.836212 0.117 Uiso 1 1 calc R U . . .
H26C H 1.015156 0.347161 0.908957 0.117 Uiso 1 1 calc R U . . .
C27 C 1.0117(2) 0.34496(7) 0.63043(17) 0.0425(5) Uani 1 1 d . . . . .
H27A H 1.045603 0.369739 0.645249 0.051 Uiso 1 1 calc R U . . .
H27B H 1.071613 0.327649 0.667847 0.051 Uiso 1 1 calc R U . . .
C28 C 1.0111(3) 0.33745(8) 0.52828(19) 0.0500(6) Uani 1 1 d . . . . .
H28A H 0.938553 0.350619 0.491173 0.075 Uiso 1 1 calc R U . . .
H28B H 1.000200 0.311371 0.516509 0.075 Uiso 1 1 calc R U . . .
H28C H 1.094132 0.345511 0.511297 0.075 Uiso 1 1 calc R U . . .
C29 C 0.5267(3) 0.42170(9) 0.7054(3) 0.0656(8) Uani 1 1 d . . . . .
H29A H 0.468512 0.438694 0.665581 0.079 Uiso 1 1 calc R U . . .
H29B H 0.497614 0.420626 0.766482 0.079 Uiso 1 1 calc R U . . .
C30 C 0.6665(3) 0.43529(8) 0.71746(19) 0.0523(6) Uani 1 1 d . . . . .
H30A H 0.718230 0.424908 0.774337 0.063 Uiso 1 1 calc R U . . .
H30B H 0.668245 0.462055 0.723006 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4942(3) 0.34610(10) 0.7515(2) 0.0622(7) Uani 1 1 d . . . . .
H31A H 0.489963 0.320704 0.729247 0.075 Uiso 1 1 calc R U . . .
H31B H 0.574542 0.348344 0.798213 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3773(4) 0.35224(15) 0.8010(3) 0.0931(14) Uani 1 1 d . . . . .
H32A H 0.296087 0.346898 0.758500 0.140 Uiso 1 1 calc R U . . .
H32B H 0.376400 0.377547 0.821278 0.140 Uiso 1 1 calc R U . . .
H32C H 0.384495 0.336196 0.854949 0.140 Uiso 1 1 calc R U . . .
C33 C 0.3430(3) 0.37796(9) 0.5919(3) 0.0616(7) Uani 1 1 d . . . . .
H33A H 0.311001 0.353013 0.576771 0.074 Uiso 1 1 calc R U . . .
H33B H 0.288374 0.388591 0.634544 0.074 Uiso 1 1 calc R U . . .
C34 C 0.3256(3) 0.40024(10) 0.5035(3) 0.0716(9) Uani 1 1 d . . . . .
H34A H 0.387215 0.391780 0.464050 0.107 Uiso 1 1 calc R U . . .
H34B H 0.342502 0.425847 0.518932 0.107 Uiso 1 1 calc R U . . .
H34C H 0.235773 0.397463 0.470478 0.107 Uiso 1 1 calc R U . . .
C35 C 0.9069(3) 0.43693(6) 0.64867(19) 0.0480(5) Uani 1 1 d . . . . .
H35A H 0.905768 0.461480 0.675884 0.058 Uiso 1 1 calc R U . . .
H35B H 0.952380 0.420601 0.697296 0.058 Uiso 1 1 calc R U . . .
C36 C 0.9847(3) 0.43830(8) 0.5695(2) 0.0582(7) Uani 1 1 d . . . . .
H36A H 0.955040 0.458887 0.529102 0.087 Uiso 1 1 calc R U . . .
H36B H 0.971397 0.415735 0.533782 0.087 Uiso 1 1 calc R U . . .
H36C H 1.077976 0.441150 0.594437 0.087 Uiso 1 1 calc R U . . .
C37 C 0.6717(3) 0.45488(6) 0.5268(2) 0.0537(6) Uani 1 1 d . . . . .
H37A H 0.713532 0.450495 0.471677 0.064 Uiso 1 1 calc R U . . .
H37B H 0.576846 0.450223 0.508113 0.064 Uiso 1 1 calc R U . . .
C38 C 0.6890(4) 0.49506(8) 0.5521(3) 0.0750(10) Uani 1 1 d . . . . .
H38A H 0.648148 0.509909 0.499649 0.113 Uiso 1 1 calc R U . . .
H38B H 0.782546 0.500786 0.566637 0.113 Uiso 1 1 calc R U . . .
H38C H 0.647362 0.500206 0.606078 0.113 Uiso 1 1 calc R U . . .
C39 C 0.3474(18) 0.3935(4) 0.2309(15) 0.082(2) Uani 0.6 1 d D U P C 1
H39A H 0.382578 0.377073 0.282471 0.099 Uiso 0.6 1 calc R U P C 1
H39B H 0.273015 0.380949 0.192635 0.099 Uiso 0.6 1 calc R U P C 1
C40 C 0.2975(8) 0.4257(2) 0.2699(6) 0.0826(17) Uani 0.6 1 d D U P C 1
H40A H 0.277928 0.444291 0.221661 0.124 Uiso 0.6 1 calc R U P C 1
H40B H 0.363424 0.435024 0.320220 0.124 Uiso 0.6 1 calc R U P C 1
H40C H 0.217450 0.419663 0.294085 0.124 Uiso 0.6 1 calc R U P C 1
C41 C 0.3953(11) 0.4173(3) 0.0874(6) 0.083(2) Uani 0.6 1 d D U P C 1
H41A H 0.356728 0.440602 0.103150 0.100 Uiso 0.6 1 calc R U P C 1
H41B H 0.470128 0.423312 0.055913 0.100 Uiso 0.6 1 calc R U P C 1
C42 C 0.2998(11) 0.3992(3) 0.0219(8) 0.133(4) Uani 0.6 1 d D U P C 1
H42A H 0.304357 0.408252 -0.040421 0.199 Uiso 0.6 1 calc R U P C 1
H42B H 0.212361 0.403925 0.036622 0.199 Uiso 0.6 1 calc R U P C 1
H42C H 0.316935 0.373083 0.024491 0.199 Uiso 0.6 1 calc R U P C 1
C43 C 0.357(3) 0.3885(6) 0.234(2) 0.086(3) Uani 0.4 1 d D U P C 2
H43A H 0.318756 0.364462 0.216761 0.103 Uiso 0.4 1 calc R U P C 2
H43B H 0.400044 0.387945 0.299992 0.103 Uiso 0.4 1 calc R U P C 2
C44 C 0.2606(16) 0.4166(4) 0.2183(13) 0.115(3) Uani 0.4 1 d D U P C 2
H44A H 0.173337 0.405714 0.197123 0.138 Uiso 0.4 1 calc R U P C 2
H44B H 0.257441 0.429836 0.276680 0.138 Uiso 0.4 1 calc R U P C 2
C45 C 0.2896(13) 0.4397(4) 0.1539(11) 0.114(3) Uani 0.4 1 d D U P C 2
H45A H 0.315402 0.463408 0.183206 0.136 Uiso 0.4 1 calc R U P C 2
H45B H 0.210941 0.443620 0.106404 0.136 Uiso 0.4 1 calc R U P C 2
C46 C 0.3946(17) 0.4261(4) 0.1099(11) 0.090(3) Uani 0.4 1 d D U P C 2
H46A H 0.361367 0.415519 0.048434 0.108 Uiso 0.4 1 calc R U P C 2
H46B H 0.459363 0.445313 0.103269 0.108 Uiso 0.4 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Yb1 Si1 3.4708(8) . ?
Yb1 Si2 3.4300(7) . ?
Yb1 Si3 3.3182(7) . ?
Yb1 Si4 3.5658(7) . ?
Yb1 O1 2.420(2) . ?
Yb1 N1 2.446(2) . ?
Yb1 N3 2.357(2) . ?
Yb1 N4 2.346(2) . ?
Fe1 P1 2.2086(6) . ?
Fe1 P2 2.1995(6) . ?
Fe1 P3 2.2040(7) . ?
Fe1 P4 2.2099(6) . ?
Fe1 N2 1.7589(19) . ?
P1 C19 1.847(3) . ?
P1 C21 1.843(3) . ?
P1 C23 1.842(3) . ?
P2 C20 1.862(2) . ?
P2 C25 1.856(3) . ?
P2 C27 1.856(2) . ?
P3 C29 1.865(3) . ?
P3 C31 1.863(3) . ?
P3 C33 1.851(3) . ?
P4 C30 1.843(3) . ?
P4 C35 1.848(3) . ?
P4 C37 1.839(3) . ?
Si1 N3 1.681(2) . ?
Si1 C1 1.842(10) . ?
Si1 C2 1.935(10) . ?
Si1 C3 1.866(9) . ?
Si1 C4 1.909(9) . ?
Si1 C5 1.831(8) . ?
Si1 C6 1.910(8) . ?
Si2 N3 1.691(2) . ?
Si2 C7 1.911(4) . ?
Si2 C8 1.882(4) . ?
Si2 C9 1.874(4) . ?
Si3 N4 1.684(2) . ?
Si3 C10 1.886(3) . ?
Si3 C11 1.883(3) . ?
Si3 C12 1.888(3) . ?
Si4 N4 1.689(2) . ?
Si4 C13 1.942(11) . ?
Si4 C14 1.892(10) . ?
Si4 C15 1.851(10) . ?
Si4 C16 1.863(8) . ?
Si4 C17 1.871(9) . ?
Si4 C18 1.938(7) . ?
O1 C39 1.447(9) . ?
O1 C41 1.466(8) . ?
O1 C43 1.439(13) . ?
O1 C46 1.423(11) . ?
N1 N2 1.149(3) . ?
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 1.514(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.521(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.520(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.514(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.527(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.518(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.518(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.530(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.449(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.425(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.432(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.343(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.442(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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
Si1 Yb1 Si4 102.20(2) . . ?
Si2 Yb1 Si1 52.00(2) . . ?
Si2 Yb1 Si4 153.43(2) . . ?
Si3 Yb1 Si1 94.55(2) . . ?
Si3 Yb1 Si2 116.95(2) . . ?
Si3 Yb1 Si4 51.822(19) . . ?
O1 Yb1 Si1 94.04(6) . . ?
O1 Yb1 Si2 93.05(6) . . ?
O1 Yb1 Si3 147.18(6) . . ?
O1 Yb1 Si4 95.38(6) . . ?
O1 Yb1 N1 92.15(8) . . ?
N1 Yb1 Si1 146.25(5) . . ?
N1 Yb1 Si2 94.58(5) . . ?
N1 Yb1 Si3 98.00(6) . . ?
N1 Yb1 Si4 110.20(5) . . ?
N3 Yb1 Si1 25.43(5) . . ?
N3 Yb1 Si2 26.57(6) . . ?
N3 Yb1 Si3 106.77(6) . . ?
N3 Yb1 Si4 127.36(6) . . ?
N3 Yb1 O1 94.19(8) . . ?
N3 Yb1 N1 121.00(7) . . ?
N4 Yb1 Si1 100.03(6) . . ?
N4 Yb1 Si2 140.71(6) . . ?
N4 Yb1 Si3 28.53(6) . . ?
N4 Yb1 Si4 23.29(6) . . ?
N4 Yb1 O1 118.65(8) . . ?
N4 Yb1 N1 105.92(7) . . ?
N4 Yb1 N3 121.23(8) . . ?
P1 Fe1 P4 175.92(3) . . ?
P2 Fe1 P1 83.63(2) . . ?
P2 Fe1 P3 111.67(3) . . ?
P2 Fe1 P4 93.29(2) . . ?
P3 Fe1 P1 94.40(3) . . ?
P3 Fe1 P4 84.24(3) . . ?
N2 Fe1 P1 91.82(6) . . ?
N2 Fe1 P2 123.73(7) . . ?
N2 Fe1 P3 124.60(7) . . ?
N2 Fe1 P4 92.11(6) . . ?
C19 P1 Fe1 109.87(9) . . ?
C21 P1 Fe1 125.19(11) . . ?
C21 P1 C19 101.09(15) . . ?
C23 P1 Fe1 113.48(9) . . ?
C23 P1 C19 102.87(15) . . ?
C23 P1 C21 101.63(17) . . ?
C20 P2 Fe1 112.43(10) . . ?
C25 P2 Fe1 120.01(9) . . ?
C25 P2 C20 100.83(13) . . ?
C27 P2 Fe1 120.02(8) . . ?
C27 P2 C20 99.06(12) . . ?
C27 P2 C25 100.94(12) . . ?
C29 P3 Fe1 111.99(10) . . ?
C31 P3 Fe1 119.74(10) . . ?
C31 P3 C29 102.13(17) . . ?
C33 P3 Fe1 121.00(12) . . ?
C33 P3 C29 98.63(16) . . ?
C33 P3 C31 99.88(15) . . ?
C30 P4 Fe1 110.73(10) . . ?
C30 P4 C35 100.43(13) . . ?
C35 P4 Fe1 125.48(8) . . ?
C37 P4 Fe1 112.76(9) . . ?
C37 P4 C30 103.59(14) . . ?
C37 P4 C35 101.24(13) . . ?
N3 Si1 Yb1 37.01(7) . . ?
N3 Si1 C1 114.6(6) . . ?
N3 Si1 C2 104.3(6) . . ?
N3 Si1 C3 119.5(6) . . ?
N3 Si1 C4 105.3(6) . . ?
N3 Si1 C5 123.1(7) . . ?
N3 Si1 C6 111.2(5) . . ?
C1 Si1 Yb1 77.7(6) . . ?
C1 Si1 C2 104.8(6) . . ?
C1 Si1 C3 109.1(6) . . ?
C2 Si1 Yb1 112.7(5) . . ?
C3 Si1 Yb1 141.2(7) . . ?
C3 Si1 C2 102.6(5) . . ?
C4 Si1 Yb1 68.9(5) . . ?
C4 Si1 C6 102.1(6) . . ?
C5 Si1 Yb1 128.2(6) . . ?
C5 Si1 C4 106.4(6) . . ?
C5 Si1 C6 106.6(5) . . ?
C6 Si1 Yb1 125.1(5) . . ?
N3 Si2 Yb1 38.56(7) . . ?
N3 Si2 C7 109.88(16) . . ?
N3 Si2 C8 117.37(17) . . ?
N3 Si2 C9 111.19(15) . . ?
C7 Si2 Yb1 83.82(12) . . ?
C8 Si2 Yb1 154.70(15) . . ?
C8 Si2 C7 104.6(2) . . ?
C9 Si2 Yb1 92.90(11) . . ?
C9 Si2 C7 105.9(2) . . ?
C9 Si2 C8 107.2(2) . . ?
N4 Si3 Yb1 41.72(7) . . ?
N4 Si3 C10 114.93(16) . . ?
N4 Si3 C11 115.89(13) . . ?
N4 Si3 C12 108.21(12) . . ?
C10 Si3 Yb1 123.32(13) . . ?
C10 Si3 C12 105.25(15) . . ?
C11 Si3 Yb1 130.68(12) . . ?
C11 Si3 C10 105.89(17) . . ?
C11 Si3 C12 105.80(14) . . ?
C12 Si3 Yb1 66.61(10) . . ?
N4 Si4 Yb1 33.33(8) . . ?
N4 Si4 C13 105.8(5) . . ?
N4 Si4 C14 114.1(9) . . ?
N4 Si4 C15 119.8(5) . . ?
N4 Si4 C16 112.3(4) . . ?
N4 Si4 C17 115.5(7) . . ?
N4 Si4 C18 111.1(4) . . ?
C13 Si4 Yb1 76.7(5) . . ?
C14 Si4 Yb1 137.8(9) . . ?
C14 Si4 C13 103.4(7) . . ?
C15 Si4 Yb1 113.8(6) . . ?
C15 Si4 C13 105.3(5) . . ?
C15 Si4 C14 106.9(7) . . ?
C16 Si4 Yb1 79.3(4) . . ?
C16 Si4 C17 107.6(6) . . ?
C16 Si4 C18 105.5(4) . . ?
C17 Si4 Yb1 134.5(6) . . ?
C17 Si4 C18 104.2(5) . . ?
C18 Si4 Yb1 117.4(3) . . ?
C39 O1 Yb1 127.9(9) . . ?
C39 O1 C41 111.1(10) . . ?
C41 O1 Yb1 120.8(5) . . ?
C43 O1 Yb1 121.4(13) . . ?
C46 O1 Yb1 124.3(8) . . ?
C46 O1 C43 111.9(12) . . ?
N2 N1 Yb1 170.63(18) . . ?
N1 N2 Fe1 179.8(2) . . ?
Si1 N3 Yb1 117.56(11) . . ?
Si1 N3 Si2 127.56(13) . . ?
Si2 N3 Yb1 114.87(11) . . ?
Si3 N4 Yb1 109.75(10) . . ?
Si3 N4 Si4 126.85(13) . . ?
Si4 N4 Yb1 123.38(13) . . ?
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 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19A 110.3 . . ?
P1 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 P1 107.19(17) . . ?
C20 C19 H19A 110.3 . . ?
C20 C19 H19B 110.3 . . ?
P2 C20 H20A 109.7 . . ?
P2 C20 H20B 109.7 . . ?
C19 C20 P2 109.74(18) . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
P1 C21 H21A 108.9 . . ?
P1 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 P1 113.5(3) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
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 108.0 . . ?
P1 C23 H23B 108.0 . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 P1 117.1(2) . . ?
C24 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 C25 H25A 107.6 . . ?
P2 C25 H25B 107.6 . . ?
H25A C25 H25B 107.0 . . ?
C26 C25 P2 119.0(2) . . ?
C26 C25 H25A 107.6 . . ?
C26 C25 H25B 107.6 . . ?
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 109.1 . . ?
P2 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 P2 112.45(17) . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
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 109.6 . . ?
P3 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 P3 110.20(19) . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
P4 C30 H30A 110.1 . . ?
P4 C30 H30B 110.1 . . ?
C29 C30 P4 107.9(2) . . ?
C29 C30 H30A 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
P3 C31 H31A 107.5 . . ?
P3 C31 H31B 107.5 . . ?
H31A C31 H31B 107.0 . . ?
C32 C31 P3 119.2(3) . . ?
C32 C31 H31A 107.5 . . ?
C32 C31 H31B 107.5 . . ?
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 108.9 . . ?
P3 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 P3 113.4(2) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
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 . . ?
P4 C35 H35A 108.7 . . ?
P4 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 P4 114.3(2) . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
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 . . ?
P4 C37 H37A 107.8 . . ?
P4 C37 H37B 107.8 . . ?
H37A C37 H37B 107.1 . . ?
C38 C37 P4 118.0(2) . . ?
C38 C37 H37A 107.8 . . ?
C38 C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 H39A 108.2 . . ?
O1 C39 H39B 108.2 . . ?
O1 C39 C40 116.3(10) . . ?
H39A C39 H39B 107.4 . . ?
C40 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
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 . . ?
O1 C41 H41A 107.5 . . ?
O1 C41 H41B 107.5 . . ?
H41A C41 H41B 107.0 . . ?
C42 C41 O1 119.4(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 . . ?
O1 C43 H43A 111.3 . . ?
O1 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
C44 C43 O1 102.3(13) . . ?
C44 C43 H43A 111.3 . . ?
C44 C43 H43B 111.3 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 C43 110.0(14) . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C44 C45 C46 111.5(12) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
O1 C46 C45 100.7(10) . . ?
O1 C46 H46A 111.6 . . ?
O1 C46 H46B 111.6 . . ?
C45 C46 H46A 111.6 . . ?
C45 C46 H46B 111.6 . . ?
H46A C46 H46B 109.4 . . ?

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
Yb1 Si1 N3 Si2 -178.9(3) . . . . ?
Yb1 Si2 N3 Si1 178.9(3) . . . . ?
Yb1 Si3 N4 Si4 178.5(2) . . . . ?
Yb1 Si4 N4 Si3 -178.3(3) . . . . ?
Yb1 O1 C39 C40 106.9(12) . . . . ?
Yb1 O1 C41 C42 118.9(10) . . . . ?
Yb1 O1 C43 C44 148.9(16) . . . . ?
Yb1 O1 C46 C45 -143.4(10) . . . . ?
Fe1 P1 C19 C20 -45.0(2) . . . . ?
Fe1 P1 C21 C22 69.3(3) . . . . ?
Fe1 P1 C23 C24 171.6(3) . . . . ?
Fe1 P2 C20 C19 -20.7(2) . . . . ?
Fe1 P2 C25 C26 -167.6(2) . . . . ?
Fe1 P2 C27 C28 -44.6(2) . . . . ?
Fe1 P3 C29 C30 -22.8(3) . . . . ?
Fe1 P3 C31 C32 -176.4(3) . . . . ?
Fe1 P3 C33 C34 -45.1(3) . . . . ?
Fe1 P4 C30 C29 -41.1(2) . . . . ?
Fe1 P4 C35 C36 70.0(2) . . . . ?
Fe1 P4 C37 C38 171.2(3) . . . . ?
P1 C19 C20 P2 39.4(3) . . . . ?
P3 C29 C30 P4 38.5(3) . . . . ?
O1 C43 C44 C45 2(3) . . . . ?
C1 Si1 N3 Yb1 5.2(7) . . . . ?
C1 Si1 N3 Si2 -173.7(7) . . . . ?
C2 Si1 N3 Yb1 -108.8(5) . . . . ?
C2 Si1 N3 Si2 72.3(5) . . . . ?
C3 Si1 N3 Yb1 137.4(8) . . . . ?
C3 Si1 N3 Si2 -41.5(8) . . . . ?
C4 Si1 N3 Yb1 10.7(6) . . . . ?
C4 Si1 N3 Si2 -168.2(6) . . . . ?
C5 Si1 N3 Yb1 -111.2(6) . . . . ?
C5 Si1 N3 Si2 69.9(6) . . . . ?
C6 Si1 N3 Yb1 120.6(6) . . . . ?
C6 Si1 N3 Si2 -58.4(7) . . . . ?
C7 Si2 N3 Yb1 -50.4(2) . . . . ?
C7 Si2 N3 Si1 128.5(2) . . . . ?
C8 Si2 N3 Yb1 -169.7(2) . . . . ?
C8 Si2 N3 Si1 9.3(3) . . . . ?
C9 Si2 N3 Yb1 66.5(2) . . . . ?
C9 Si2 N3 Si1 -114.6(2) . . . . ?
C10 Si3 N4 Yb1 -112.88(15) . . . . ?
C10 Si3 N4 Si4 65.6(2) . . . . ?
C11 Si3 N4 Yb1 122.97(14) . . . . ?
C11 Si3 N4 Si4 -58.5(2) . . . . ?
C12 Si3 N4 Yb1 4.40(15) . . . . ?
C12 Si3 N4 Si4 -177.08(17) . . . . ?
C13 Si4 N4 Yb1 -30.0(7) . . . . ?
C13 Si4 N4 Si3 151.7(7) . . . . ?
C14 Si4 N4 Yb1 -142.9(7) . . . . ?
C14 Si4 N4 Si3 38.7(7) . . . . ?
C15 Si4 N4 Yb1 88.6(10) . . . . ?
C15 Si4 N4 Si3 -89.8(10) . . . . ?
C16 Si4 N4 Yb1 -9.5(7) . . . . ?
C16 Si4 N4 Si3 172.1(7) . . . . ?
C17 Si4 N4 Yb1 -133.4(6) . . . . ?
C17 Si4 N4 Si3 48.3(6) . . . . ?
C18 Si4 N4 Yb1 108.2(4) . . . . ?
C18 Si4 N4 Si3 -70.1(4) . . . . ?
C19 P1 C21 C22 -166.5(3) . . . . ?
C19 P1 C23 C24 53.0(3) . . . . ?
C20 P2 C25 C26 68.4(3) . . . . ?
C20 P2 C27 C28 78.0(2) . . . . ?
C21 P1 C19 C20 -179.0(2) . . . . ?
C21 P1 C23 C24 -51.4(3) . . . . ?
C23 P1 C19 C20 76.2(2) . . . . ?
C23 P1 C21 C22 -60.7(3) . . . . ?
C25 P2 C20 C19 108.3(2) . . . . ?
C25 P2 C27 C28 -179.04(19) . . . . ?
C27 P2 C20 C19 -148.6(2) . . . . ?
C27 P2 C25 C26 -33.2(3) . . . . ?
C29 P3 C31 C32 59.3(4) . . . . ?
C29 P3 C33 C34 77.1(3) . . . . ?
C30 P4 C35 C36 -165.1(2) . . . . ?
C30 P4 C37 C38 51.4(3) . . . . ?
C31 P3 C29 C30 106.6(3) . . . . ?
C31 P3 C33 C34 -178.8(3) . . . . ?
C33 P3 C29 C30 -151.3(2) . . . . ?
C33 P3 C31 C32 -41.8(4) . . . . ?
C35 P4 C30 C29 -175.6(2) . . . . ?
C35 P4 C37 C38 -52.3(3) . . . . ?
C37 P4 C30 C29 80.1(2) . . . . ?
C37 P4 C35 C36 -58.8(2) . . . . ?
C39 O1 C41 C42 -64.7(14) . . . . ?
C41 O1 C39 C40 -69(2) . . . . ?
C43 O1 C46 C45 19(2) . . . . ?
C43 C44 C45 C46 10(3) . . . . ?
C44 C45 C46 O1 -17(2) . . . . ?
C46 O1 C43 C44 -14(3) . . . . ?

_olex2_date_sample_data_collection 2023-05-12
_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 1.706
_oxdiff_exptl_absorpt_empirical_full_min 0.705
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jj-017
_database_code_depnum_ccdc_archive 'CCDC 2330342'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2022-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H111 Fe N2 O3 P4 U'
_chemical_formula_sum            'C62 H111 Fe N2 O3 P4 U'
_chemical_formula_weight         1350.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C62 H111 N2 O3 P4 Fe1 U1'
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'
O O 0.0492 0.0322 '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'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.81721(16)
_cell_length_b                   19.7326(2)
_cell_length_c                   20.13034(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6680.19(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26871
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      76.5280
_cell_measurement_theta_min      3.0870
_shelx_estimated_absorpt_T_max   0.495
_shelx_estimated_absorpt_T_min   0.238
_exptl_absorpt_coefficient_mu    9.726
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent dark black'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2796
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 1 0.0585
1 1 1 0.0661
-1 0 2 0.1108
-2 -1 2 0.0828
-2 2 -13 0.0856
-2 -1 -1 0.0591
1 1 -2 0.0686
9 6 -3 0.0475
-9 -6 2 0.0394
2 -2 13 0.1135
6 -11 -2 0.0328
-5 11 2 0.0508
7 -8 6 0.0653
-2 11 -7 0.0612
-3 12 -4 0.0503

_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.084
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
-1.9999 -1.0001 1.0001 0.0396 0.0077 0.2094
0.9999 1.0001 0.9999 0.1001 -0.0212 -0.0993
-1.0000 0.0000 2.0000 0.1397 -0.0136 0.1101
-1.9999 -1.0000 2.0000 0.1076 -0.0234 0.2257
-2.3715 1.7062 -12.6370 -0.7907 0.6060 -0.0863
-1.9999 -1.0001 -0.9999 -0.0965 0.0697 0.1769
1.0000 1.0000 -2.0000 -0.1041 0.0718 -0.1481
9.2317 6.2302 -2.8923 -0.0079 0.0052 -1.0000
-9.3598 -6.1783 2.3729 -0.0252 0.0201 0.9995
2.4581 -1.6506 12.6210 0.7913 -0.6065 0.0772
5.5299 -10.9177 -1.6550 -0.5216 -0.8522 -0.0406
-5.3688 11.0342 1.6068 0.5219 0.8527 0.0229
7.4066 -7.6835 5.5534 0.0775 -0.9783 -0.1920
-2.0556 10.6740 -6.7820 -0.0737 0.9313 -0.3567
-2.5552 11.6624 -4.4348 0.1230 0.9403 -0.3174

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41209
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.745
_diffrn_reflns_theta_min         3.136
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -26.00   1.00    5.00    --  -43.01 -43.00-170.00   86
  2  ω    -19.00  10.00   1.00    5.00    --   43.01 -82.00  -2.00   29
  3  ω     40.00  71.00   1.00   20.00    --  112.00 -43.00-170.00   31
  4  ω    140.00 165.00   1.00   20.00    --  112.00  82.00 119.00   25
  5  ω     92.00 119.00   1.00   20.00    --  112.00 -43.00-170.00   27
  6  ω    104.00 153.00   1.00   20.00    --  112.00 110.00-156.00   49
  7  ω    -89.00 -16.00   1.00    5.00    --  -43.01 -57.00 120.00   73
  8  ω     34.00  93.00   1.00    5.00    --   43.01-125.00-150.00   59
  9  ω     39.00  81.00   1.00   20.00    --  112.00-111.00 -30.00   42
 10  ω    130.00 178.00   1.00   20.00    --  112.00  77.00-120.00   48
 11  ω    105.00 149.00   1.00   20.00    --  112.00 111.00-180.00   44
 12  ω    152.00 178.00   1.00   20.00    --  112.00 111.00-180.00   26
 13  ω     74.00 137.00   1.00   20.00    --  112.00 -45.00  90.00   63
 14  ω    146.00 172.00   1.00   20.00    --  112.00  45.00 120.00   26
 15  ω     42.00 101.00   1.00   20.00    --  112.00-111.00 120.00   59
 16  ω     97.00 138.00   1.00   20.00    --  112.00  45.00 -90.00   41
 17  ω    140.00 173.00   1.00   20.00    --  112.00  45.00 -90.00   33
 18  ω    104.00 171.00   1.00   20.00    --  112.00  77.00 150.00   67
 19  ω     86.00 148.00   1.00   20.00    --  112.00  45.00 150.00   62
 20  ω     86.00 117.00   1.00   20.00    --  112.00  45.00 120.00   31
 21  ω     61.00  88.00   1.00   20.00    --  112.00-111.00-150.00   27
 22  ω     66.00 107.00   1.00   20.00    --  112.00 -82.00  -2.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0035879000
_diffrn_orient_matrix_UB_12      0.0356451000
_diffrn_orient_matrix_UB_13      0.0680587000
_diffrn_orient_matrix_UB_21      -0.0484435000
_diffrn_orient_matrix_UB_22      0.0582201000
_diffrn_orient_matrix_UB_23      -0.0310064000
_diffrn_orient_matrix_UB_31      -0.0775617000
_diffrn_orient_matrix_UB_32      -0.0380279000
_diffrn_orient_matrix_UB_33      0.0162527000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                13436
_reflns_number_total             13920
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 5821 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         13920
_refine_ls_number_restraints     769
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+4.8817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C74-C63 \\sim C74-C69
 with sigma of 0.02
 O3-C62 \\sim O3-C68
 with sigma of 0.02
 C62-C63 \\sim C68-C69
 with sigma of 0.02
 C62-C67 \\sim C68-C73
 with sigma of 0.02
 C67-C81 \\sim C73-C81
 with sigma of 0.02
 C67-C66 \\sim C73-C72
 with sigma of 0.02
 C67-C65 \\sim C73-C71
 with sigma of 0.04
 C66-C81 \\sim C72-C81
 with sigma of 0.04
 C65-C63 \\sim C71-C69
 with sigma of 0.04
 C65-C64 \\sim C71-C70
 with sigma of 0.02
 C66-C65 \\sim C72-C71
 with sigma of 0.02
 C67-C63 \\sim C73-C69
 with sigma of 0.04
 C66-C64 \\sim C72-C70
 with sigma of 0.04
 C64-C63 \\sim C70-C69
 with sigma of 0.02
 O3-C67 \\sim O3-C73
 with sigma of 0.04
 O3-C63 \\sim O3-C69
 with sigma of 0.04
 C74-C62 \\sim C74-C68
 with sigma of 0.04
 C74-C64 \\sim C74-C70
 with sigma of 0.04
 C62-C66 \\sim C68-C72
 with sigma of 0.04
 C62-C64 \\sim C68-C70
 with sigma of 0.04
 C62-C81 \\sim C68-C81
 with sigma of 0.04
 P2-C11 \\sim P2-C15 \\sim P2-C13 \\sim P2-C9 \\sim P2-C8 \\sim P2-C6 \\sim
P5-C25 \\sim P4-C29 \\sim P4-C27 ~
 P5-C23 \\sim P5-C21 \\sim P4-C22 \\sim P1-C7 \\sim P1-C5
 with sigma of 0.02
 C30-C29 \\sim C26-C25 \\sim C28-C27 \\sim C24-C23 \\sim C21-C20 \\sim C22-C20
\\sim C14-C13 \\sim C9-C10
 \\sim C8-C7 \\sim C6-C5 \\sim C12-C11 \\sim C85-C15
 with sigma of 0.02
 C44-C41 \\sim C43-C41 \\sim C42-C41
 with sigma of 0.02
 C43-C44 \\sim C44-C42 \\sim C42-C43
 with sigma of 0.02
 C79-C74 \\sim C75-C74 \\sim C78-C74 \\sim C76-C74 \\sim C80-C74 \\sim C77-C74
 with sigma of 0.02
 C78-C79 \\sim C79-C80 \\sim C78-C80
 with sigma of 0.02
 C75-C76 \\sim C76-C77 \\sim C75-C77
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P4 \\sim P5 \\sim C29 \\sim C25 \\sim C30 \\sim C26 \\sim C28 \\sim C27 \\sim
C23 \\sim C24 \\sim C21 \\sim C22 \\sim C20 \\sim P3 \\sim P1 \\sim C7 \\sim C5
\\sim C6 \\sim C8 \\sim C9 \\sim C13 \\sim C14 \\sim C10 \\sim C11 \\sim C15
\\sim C12 \\sim C85: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C41 \\sim C43 \\sim C44 \\sim C42: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C64 \\sim C68 \\sim C70 \\sim C66 \\sim C72 \\sim C67 \\sim C69 \\sim C63 \\sim
C73 \\sim C65 \\sim C71 \\sim C62 \\sim C74 \\sim C79 \\sim C75 \\sim C78 \\sim
C76 \\sim C80 \\sim C77: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
Uanis(C51) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C83) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(P4)=Sof(H20C)=Sof(H20D)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(1)
 Sof(P5)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(C68)=Sof(C73)=Sof(C72)=Sof(H72)=Sof(C71)=Sof(H71)=Sof(C70)=Sof(H70)=
 Sof(C69)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=1-FVAR(2)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C62)=Sof(C67)=Sof(C66)=Sof(H66)=Sof(C65)=
 Sof(H65)=Sof(C64)=Sof(H64)=Sof(C63)=FVAR(2)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=1-FVAR(3)
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B),
 C18(H18A,H18B), C20(H20A,H20B), C20(H20C,H20D), C21(H21A,H21B), C22(H22A,H22B),
  C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C35(H35), C50(H50), C51(H51), C52(H52), C66(H66),
 C65(H65), C64(H64), C72(H72), C71(H71), C70(H70)
5.c Fitted hexagon refined as free rotating group:
 C62(C67,C66,C65,C64,C63), C68(C73,C72,C71,C70,C69)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C82(H82A,H82B,
 H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.56844(2) 0.52467(2) 0.46960(2) 0.02637(5) Uani 1 1 d . . . . .
Fe1 Fe 0.87224(5) 0.44292(4) 0.48310(4) 0.03082(19) Uani 1 1 d . . . . .
P1 P 0.85793(10) 0.34283(8) 0.43318(8) 0.0391(3) Uani 1 1 d D U . . .
P2 P 0.94713(9) 0.46802(9) 0.39617(7) 0.0395(3) Uani 1 1 d D . . . .
P3 P 0.95051(8) 0.40165(8) 0.56182(8) 0.0326(3) Uani 1 1 d . U . . .
P4 P 0.8840(7) 0.5425(9) 0.5356(8) 0.0304(17) Uani 0.475(7) 1 d D U P A 2
P5 P 0.8979(6) 0.5410(8) 0.5335(7) 0.0302(15) Uani 0.525(7) 1 d D U P A 1
O1 O 0.48923(19) 0.46960(19) 0.53875(17) 0.0268(7) Uani 1 1 d . . . . .
O2 O 0.5041(3) 0.5215(2) 0.37366(18) 0.0396(9) Uani 1 1 d . . . . .
O3 O 0.5969(3) 0.6294(2) 0.4964(2) 0.0413(10) Uani 1 1 d D . . . .
N1 N 0.7032(3) 0.4745(2) 0.4718(2) 0.0329(8) Uani 1 1 d . . . . .
N2 N 0.7701(3) 0.4598(2) 0.4783(2) 0.0330(10) Uani 1 1 d . . . . .
C1 C 0.7632(6) 0.3355(4) 0.3898(4) 0.061(2) Uani 1 1 d . . . . .
H1A H 0.720924 0.329879 0.423505 0.073 Uiso 1 1 calc R U . . .
H1B H 0.753082 0.378915 0.366611 0.073 Uiso 1 1 calc R U . . .
C2 C 0.7547(7) 0.2780(4) 0.3388(5) 0.072(3) Uani 1 1 d . . . . .
H2A H 0.790219 0.286516 0.301097 0.108 Uiso 1 1 calc R U . . .
H2B H 0.699586 0.276050 0.323047 0.108 Uiso 1 1 calc R U . . .
H2C H 0.768806 0.234786 0.359652 0.108 Uiso 1 1 calc R U . . .
C3 C 0.8630(4) 0.2592(3) 0.4732(4) 0.0471(15) Uani 1 1 d . . . . .
H3A H 0.864745 0.223840 0.438333 0.057 Uiso 1 1 calc R U . . .
H3B H 0.913072 0.256159 0.498932 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7939(5) 0.2445(4) 0.5192(5) 0.0574(19) Uani 1 1 d . . . . .
H4A H 0.745639 0.237324 0.492845 0.086 Uiso 1 1 calc R U . . .
H4B H 0.785986 0.283072 0.549174 0.086 Uiso 1 1 calc R U . . .
H4C H 0.805366 0.203770 0.545271 0.086 Uiso 1 1 calc R U . . .
C5 C 0.9452(8) 0.3255(7) 0.3766(8) 0.042(3) Uani 0.510(9) 1 d D U P B 1
H5A H 0.993867 0.315323 0.402342 0.051 Uiso 0.510(9) 1 calc R U P B 1
H5B H 0.933911 0.287376 0.346055 0.051 Uiso 0.510(9) 1 calc R U P B 1
C6 C 0.9532(10) 0.3921(7) 0.3389(8) 0.044(3) Uani 0.510(9) 1 d D U P B 1
H6A H 0.910400 0.395118 0.305232 0.052 Uiso 0.510(9) 1 calc R U P B 1
H6B H 1.004801 0.392748 0.315225 0.052 Uiso 0.510(9) 1 calc R U P B 1
C7 C 0.9163(9) 0.3406(8) 0.3559(8) 0.046(3) Uani 0.490(9) 1 d D U P B 2
H7A H 0.942192 0.295705 0.352056 0.055 Uiso 0.490(9) 1 calc R U P B 2
H7B H 0.879646 0.345619 0.317712 0.055 Uiso 0.490(9) 1 calc R U P B 2
C8 C 0.9790(9) 0.3946(8) 0.3515(11) 0.047(4) Uani 0.490(9) 1 d D U P B 2
H8A H 0.988571 0.406443 0.304431 0.056 Uiso 0.490(9) 1 calc R U P B 2
H8B H 1.029438 0.377486 0.370600 0.056 Uiso 0.490(9) 1 calc R U P B 2
C9 C 1.0607(6) 0.4779(8) 0.4038(6) 0.043(2) Uani 0.510(9) 1 d D U P B 1
H9A H 1.071743 0.503681 0.444953 0.051 Uiso 0.510(9) 1 calc R U P B 1
H9B H 1.083696 0.432118 0.409731 0.051 Uiso 0.510(9) 1 calc R U P B 1
C10 C 1.1052(16) 0.5123(14) 0.3472(14) 0.057(6) Uani 0.510(9) 1 d D U P B 1
H10A H 1.080437 0.500110 0.304747 0.085 Uiso 0.510(9) 1 calc R U P B 1
H10B H 1.160793 0.497375 0.347249 0.085 Uiso 0.510(9) 1 calc R U P B 1
H10C H 1.103061 0.561573 0.353048 0.085 Uiso 0.510(9) 1 calc R U P B 1
C11 C 0.9213(10) 0.5336(9) 0.3358(11) 0.042(4) Uani 0.510(9) 1 d D U P B 1
H11A H 0.931935 0.579109 0.354579 0.050 Uiso 0.510(9) 1 calc R U P B 1
H11B H 0.953430 0.528158 0.294949 0.050 Uiso 0.510(9) 1 calc R U P B 1
C12 C 0.8334(9) 0.5259(10) 0.3200(7) 0.049(3) Uani 0.510(9) 1 d D U P B 1
H12A H 0.817467 0.560899 0.288120 0.073 Uiso 0.510(9) 1 calc R U P B 1
H12B H 0.802331 0.530921 0.360898 0.073 Uiso 0.510(9) 1 calc R U P B 1
H12C H 0.823807 0.481027 0.300848 0.073 Uiso 0.510(9) 1 calc R U P B 1
C13 C 1.0354(7) 0.5209(8) 0.4062(7) 0.043(3) Uani 0.490(9) 1 d D U P B 2
H13A H 1.017842 0.566407 0.420855 0.051 Uiso 0.490(9) 1 calc R U P B 2
H13B H 1.067856 0.501465 0.442569 0.051 Uiso 0.490(9) 1 calc R U P B 2
C14 C 1.0890(18) 0.5299(13) 0.3459(14) 0.056(6) Uani 0.490(9) 1 d D U P B 2
H14A H 1.061110 0.556525 0.312056 0.084 Uiso 0.490(9) 1 calc R U P B 2
H14B H 1.102734 0.485356 0.327676 0.084 Uiso 0.490(9) 1 calc R U P B 2
H14C H 1.137711 0.553610 0.359138 0.084 Uiso 0.490(9) 1 calc R U P B 2
C15 C 0.8960(10) 0.5197(10) 0.3304(10) 0.043(4) Uani 0.490(9) 1 d D U P B 2
H15A H 0.887552 0.565974 0.348195 0.052 Uiso 0.490(9) 1 calc R U P B 2
H15B H 0.932362 0.523739 0.291946 0.052 Uiso 0.490(9) 1 calc R U P B 2
C16 C 0.9132(4) 0.3430(3) 0.6268(4) 0.0410(14) Uani 1 1 d . . . . .
H16A H 0.900904 0.298786 0.605894 0.049 Uiso 1 1 calc R U . . .
H16B H 0.955931 0.335420 0.659759 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8398(5) 0.3682(5) 0.6626(5) 0.066(2) Uani 1 1 d . . . . .
H17A H 0.801279 0.385152 0.630046 0.098 Uiso 1 1 calc R U . . .
H17B H 0.854644 0.404937 0.692946 0.098 Uiso 1 1 calc R U . . .
H17C H 0.816078 0.330974 0.687897 0.098 Uiso 1 1 calc R U . . .
C18 C 1.0430(4) 0.3565(4) 0.5377(5) 0.058(2) Uani 1 1 d . . . . .
H18A H 1.027760 0.318227 0.508565 0.069 Uiso 1 1 calc R U . . .
H18B H 1.075380 0.387972 0.510573 0.069 Uiso 1 1 calc R U . . .
C19 C 1.0955(4) 0.3288(4) 0.5921(6) 0.064(2) Uani 1 1 d . . . . .
H19A H 1.143704 0.309388 0.572511 0.096 Uiso 1 1 calc R U . . .
H19B H 1.066743 0.293621 0.616640 0.096 Uiso 1 1 calc R U . . .
H19C H 1.110146 0.365543 0.622552 0.096 Uiso 1 1 calc R U . . .
C20 C 0.9915(4) 0.4698(3) 0.6151(3) 0.0407(12) Uani 1 1 d D U . . .
H20A H 1.000673 0.452100 0.660452 0.049 Uiso 0.525(7) 1 calc R U P A 1
H20B H 1.043257 0.485097 0.596966 0.049 Uiso 0.525(7) 1 calc R U P A 1
H20C H 0.965928 0.468116 0.659318 0.049 Uiso 0.475(7) 1 calc R U P A 2
H20D H 1.049346 0.462617 0.621207 0.049 Uiso 0.475(7) 1 calc R U P A 2
C21 C 0.9374(7) 0.5260(6) 0.6178(5) 0.0328(18) Uani 0.525(7) 1 d D U P A 1
H21A H 0.965399 0.566958 0.633955 0.039 Uiso 0.525(7) 1 calc R U P A 1
H21B H 0.893319 0.515793 0.648793 0.039 Uiso 0.525(7) 1 calc R U P A 1
C22 C 0.9770(7) 0.5410(5) 0.5829(6) 0.034(2) Uani 0.475(7) 1 d D U P A 2
H22A H 1.021860 0.552157 0.553062 0.041 Uiso 0.475(7) 1 calc R U P A 2
H22B H 0.974836 0.575811 0.618255 0.041 Uiso 0.475(7) 1 calc R U P A 2
C23 C 0.9646(7) 0.6072(6) 0.4972(6) 0.039(2) Uani 0.525(7) 1 d D U P A 1
H23A H 0.996194 0.585600 0.461509 0.047 Uiso 0.525(7) 1 calc R U P A 1
H23B H 0.930623 0.641933 0.476060 0.047 Uiso 0.525(7) 1 calc R U P A 1
C24 C 1.0222(8) 0.6434(7) 0.5435(7) 0.052(3) Uani 0.525(7) 1 d D U P A 1
H24A H 1.058256 0.671825 0.517241 0.078 Uiso 0.525(7) 1 calc R U P A 1
H24B H 1.053174 0.609867 0.568363 0.078 Uiso 0.525(7) 1 calc R U P A 1
H24C H 0.992300 0.671884 0.574547 0.078 Uiso 0.525(7) 1 calc R U P A 1
C25 C 0.8073(7) 0.5901(6) 0.5510(6) 0.039(2) Uani 0.525(7) 1 d D U P A 1
H25A H 0.780604 0.600162 0.508310 0.047 Uiso 0.525(7) 1 calc R U P A 1
H25B H 0.770767 0.561267 0.577319 0.047 Uiso 0.525(7) 1 calc R U P A 1
C26 C 0.8193(8) 0.6571(7) 0.5885(9) 0.055(3) Uani 0.525(7) 1 d D U P A 1
H26A H 0.849413 0.688620 0.560566 0.082 Uiso 0.525(7) 1 calc R U P A 1
H26B H 0.848790 0.648481 0.629643 0.082 Uiso 0.525(7) 1 calc R U P A 1
H26C H 0.767413 0.676833 0.599214 0.082 Uiso 0.525(7) 1 calc R U P A 1
C27 C 0.8810(7) 0.6246(6) 0.4910(7) 0.036(2) Uani 0.475(7) 1 d D U P A 2
H27A H 0.896592 0.616405 0.444274 0.043 Uiso 0.475(7) 1 calc R U P A 2
H27B H 0.825282 0.640772 0.490717 0.043 Uiso 0.475(7) 1 calc R U P A 2
C28 C 0.9338(9) 0.6817(6) 0.5188(7) 0.044(3) Uani 0.475(7) 1 d D U P A 2
H28A H 0.929924 0.721520 0.489829 0.066 Uiso 0.475(7) 1 calc R U P A 2
H28B H 0.989124 0.666292 0.520542 0.066 Uiso 0.475(7) 1 calc R U P A 2
H28C H 0.915854 0.693698 0.563572 0.066 Uiso 0.475(7) 1 calc R U P A 2
C29 C 0.8064(7) 0.5579(6) 0.6002(6) 0.037(2) Uani 0.475(7) 1 d D U P A 2
H29A H 0.753875 0.550607 0.579157 0.044 Uiso 0.475(7) 1 calc R U P A 2
H29B H 0.812647 0.522653 0.634777 0.044 Uiso 0.475(7) 1 calc R U P A 2
C30 C 0.8041(7) 0.6267(7) 0.6351(7) 0.040(3) Uani 0.475(7) 1 d D U P A 2
H30A H 0.788580 0.661813 0.603215 0.060 Uiso 0.475(7) 1 calc R U P A 2
H30B H 0.856841 0.637150 0.653051 0.060 Uiso 0.475(7) 1 calc R U P A 2
H30C H 0.765330 0.625181 0.671431 0.060 Uiso 0.475(7) 1 calc R U P A 2
C31 C 0.4496(3) 0.4358(3) 0.5862(3) 0.0258(10) Uani 1 1 d . . . . .
C32 C 0.4919(4) 0.3935(3) 0.6317(3) 0.0317(11) Uani 1 1 d . . . . .
C33 C 0.4492(4) 0.3640(3) 0.6834(3) 0.0396(14) Uani 1 1 d . . . . .
H33 H 0.477197 0.337642 0.715190 0.048 Uiso 1 1 calc R U . . .
C34 C 0.3686(4) 0.3712(4) 0.6905(3) 0.0439(14) Uani 1 1 d . . . . .
H34 H 0.341732 0.350703 0.726775 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3269(4) 0.4088(3) 0.6439(3) 0.0381(13) Uani 1 1 d . . . . .
H35 H 0.270826 0.412755 0.648163 0.046 Uiso 1 1 calc R U . . .
C36 C 0.3648(3) 0.4411(3) 0.5910(3) 0.0309(11) Uani 1 1 d . . . . .
C37 C 0.5804(4) 0.3805(3) 0.6248(3) 0.0366(12) Uani 1 1 d . . . . .
C38 C 0.6270(3) 0.4460(3) 0.6338(3) 0.0377(13) Uani 1 1 d . . . . .
H38A H 0.608045 0.479859 0.601899 0.056 Uiso 1 1 calc R U . . .
H38B H 0.683686 0.437305 0.626123 0.056 Uiso 1 1 calc R U . . .
H38C H 0.619407 0.462967 0.679072 0.056 Uiso 1 1 calc R U . . .
C39 C 0.5977(4) 0.3473(3) 0.5573(4) 0.0427(14) Uani 1 1 d . . . . .
H39A H 0.574235 0.301863 0.556268 0.064 Uiso 1 1 calc R U . . .
H39B H 0.655355 0.343912 0.550923 0.064 Uiso 1 1 calc R U . . .
H39C H 0.574643 0.374944 0.521799 0.064 Uiso 1 1 calc R U . . .
C40 C 0.6117(4) 0.3312(4) 0.6782(4) 0.0500(17) Uani 1 1 d . . . . .
H40A H 0.604095 0.351225 0.722318 0.075 Uiso 1 1 calc R U . . .
H40B H 0.668424 0.322741 0.670817 0.075 Uiso 1 1 calc R U . . .
H40C H 0.582422 0.288353 0.675479 0.075 Uiso 1 1 calc R U . . .
C41 C 0.3159(3) 0.4828(4) 0.5423(4) 0.0530(17) Uani 1 1 d D U . . .
C42 C 0.3301(4) 0.4619(4) 0.4706(4) 0.062(2) Uani 1 1 d D U . . .
H42A H 0.313615 0.414615 0.464508 0.093 Uiso 1 1 calc R U . . .
H42B H 0.386714 0.466340 0.460037 0.093 Uiso 1 1 calc R U . . .
H42C H 0.299002 0.491081 0.440996 0.093 Uiso 1 1 calc R U . . .
C43 C 0.2249(4) 0.4755(6) 0.5546(5) 0.091(3) Uani 1 1 d D U . . .
H43A H 0.195962 0.506015 0.524723 0.137 Uiso 1 1 calc R U . . .
H43B H 0.212768 0.487247 0.600779 0.137 Uiso 1 1 calc R U . . .
H43C H 0.208658 0.428614 0.545961 0.137 Uiso 1 1 calc R U . . .
C44 C 0.3358(5) 0.5579(4) 0.5531(5) 0.067(2) Uani 1 1 d D U . . .
H44A H 0.392851 0.565145 0.546088 0.100 Uiso 1 1 calc R U . . .
H44B H 0.321748 0.570930 0.598619 0.100 Uiso 1 1 calc R U . . .
H44C H 0.305560 0.585630 0.521616 0.100 Uiso 1 1 calc R U . . .
C48 C 0.4475(4) 0.5037(3) 0.3299(3) 0.0423(15) Uani 1 1 d . . . . .
C49 C 0.4503(5) 0.4374(3) 0.3022(4) 0.054(2) Uani 1 1 d . . . . .
C50 C 0.3862(7) 0.4172(5) 0.2632(6) 0.090(4) Uani 1 1 d . . . . .
H50 H 0.385887 0.372698 0.245244 0.108 Uiso 1 1 calc R U . . .
C51 C 0.3230(8) 0.4599(6) 0.2499(7) 0.097(4) Uani 1 1 d . U . . .
H51 H 0.278500 0.443906 0.225394 0.116 Uiso 1 1 calc R U . . .
C52 C 0.3251(6) 0.5256(5) 0.2723(5) 0.072(2) Uani 1 1 d . . . . .
H52 H 0.282938 0.555552 0.261234 0.086 Uiso 1 1 calc R U . . .
C53 C 0.3879(5) 0.5493(3) 0.3110(3) 0.0451(15) Uani 1 1 d . . . . .
C54 C 0.5205(6) 0.3899(3) 0.3134(3) 0.0511(19) Uani 1 1 d . . . . .
C55 C 0.5980(6) 0.4243(4) 0.2962(4) 0.060(2) Uani 1 1 d . . . . .
H55A H 0.596169 0.440305 0.250169 0.090 Uiso 1 1 calc R U . . .
H55B H 0.641919 0.392101 0.301418 0.090 Uiso 1 1 calc R U . . .
H55C H 0.606309 0.462998 0.326020 0.090 Uiso 1 1 calc R U . . .
C56 C 0.5219(6) 0.3646(4) 0.3858(4) 0.060(2) Uani 1 1 d . . . . .
H56A H 0.511877 0.402768 0.415825 0.089 Uiso 1 1 calc R U . . .
H56B H 0.574102 0.344972 0.395624 0.089 Uiso 1 1 calc R U . . .
H56C H 0.480652 0.330138 0.391930 0.089 Uiso 1 1 calc R U . . .
C57 C 0.5155(7) 0.3262(4) 0.2704(4) 0.064(2) Uani 1 1 d . . . . .
H57A H 0.466600 0.301381 0.281004 0.096 Uiso 1 1 calc R U . . .
H57B H 0.561609 0.297216 0.279159 0.096 Uiso 1 1 calc R U . . .
H57C H 0.514929 0.339117 0.223371 0.096 Uiso 1 1 calc R U . . .
C58 C 0.3930(5) 0.6247(3) 0.3268(3) 0.0527(19) Uani 1 1 d . . . . .
C59 C 0.4003(9) 0.6393(5) 0.4009(4) 0.096(4) Uani 1 1 d . U . . .
H59A H 0.356141 0.617678 0.424616 0.143 Uiso 1 1 calc R U . . .
H59B H 0.398539 0.688370 0.408379 0.143 Uiso 1 1 calc R U . . .
H59C H 0.450825 0.621247 0.417479 0.143 Uiso 1 1 calc R U . . .
C60 C 0.4655(6) 0.6521(5) 0.2907(5) 0.074(3) Uani 1 1 d . . . . .
H60A H 0.513063 0.628060 0.306085 0.111 Uiso 1 1 calc R U . . .
H60B H 0.471079 0.700574 0.299990 0.111 Uiso 1 1 calc R U . . .
H60C H 0.459080 0.645175 0.242802 0.111 Uiso 1 1 calc R U . . .
C61 C 0.3207(5) 0.6647(4) 0.3006(4) 0.0562(19) Uani 1 1 d . . . . .
H61A H 0.318163 0.660673 0.252133 0.084 Uiso 1 1 calc R U . . .
H61B H 0.326053 0.712489 0.312933 0.084 Uiso 1 1 calc R U . . .
H61C H 0.271929 0.646192 0.320153 0.084 Uiso 1 1 calc R U . . .
C62 C 0.6213(7) 0.6932(3) 0.5124(5) 0.032(4) Uani 0.510(9) 1 d DG U P B 1
C67 C 0.6605(6) 0.7314(4) 0.4644(4) 0.032(3) Uani 0.510(9) 1 d DG U P B 1
C66 C 0.6784(5) 0.7990(4) 0.4766(4) 0.043(3) Uani 0.510(9) 1 d DG U P B 1
H66 H 0.705145 0.825086 0.443836 0.052 Uiso 0.510(9) 1 calc R U P B 1
C65 C 0.6571(6) 0.8285(3) 0.5367(4) 0.048(3) Uani 0.510(9) 1 d DG U P B 1
H65 H 0.669332 0.874732 0.545072 0.058 Uiso 0.510(9) 1 calc R U P B 1
C64 C 0.6179(6) 0.7904(4) 0.5847(4) 0.042(3) Uani 0.510(9) 1 d DG U P B 1
H64 H 0.603376 0.810518 0.625782 0.051 Uiso 0.510(9) 1 calc R U P B 1
C63 C 0.6000(7) 0.7227(4) 0.5725(4) 0.029(3) Uani 0.510(9) 1 d DG U P B 1
C68 C 0.6288(6) 0.6896(4) 0.5087(5) 0.027(4) Uani 0.490(9) 1 d DG U P B 2
C73 C 0.6857(5) 0.7179(4) 0.4669(4) 0.029(3) Uani 0.490(9) 1 d DG U P B 2
C72 C 0.7290(5) 0.7741(4) 0.4875(4) 0.033(2) Uani 0.490(9) 1 d DG U P B 2
H72 H 0.767795 0.793403 0.458910 0.040 Uiso 0.490(9) 1 calc R U P B 2
C71 C 0.7154(5) 0.8020(4) 0.5498(4) 0.045(3) Uani 0.490(9) 1 d DG U P B 2
H71 H 0.745025 0.840462 0.563898 0.054 Uiso 0.490(9) 1 calc R U P B 2
C70 C 0.6586(6) 0.7738(5) 0.5916(3) 0.037(3) Uani 0.490(9) 1 d DG U P B 2
H70 H 0.649365 0.792887 0.634260 0.044 Uiso 0.490(9) 1 calc R U P B 2
C69 C 0.6153(6) 0.7176(5) 0.5711(5) 0.034(4) Uani 0.490(9) 1 d DG U P B 2
C74 C 0.5512(4) 0.6888(3) 0.6225(4) 0.0479(16) Uani 1 1 d D U . . .
C75 C 0.5595(10) 0.6169(5) 0.6378(6) 0.039(3) Uani 0.501(16) 1 d D U P B 1
H75A H 0.556257 0.590452 0.596732 0.059 Uiso 0.501(16) 1 calc R U P B 1
H75B H 0.516735 0.603021 0.667992 0.059 Uiso 0.501(16) 1 calc R U P B 1
H75C H 0.611052 0.608921 0.659156 0.059 Uiso 0.501(16) 1 calc R U P B 1
C76 C 0.4693(6) 0.6994(6) 0.5794(6) 0.033(3) Uani 0.501(16) 1 d D U P B 1
H76A H 0.460111 0.747914 0.572232 0.050 Uiso 0.501(16) 1 calc R U P B 1
H76B H 0.424266 0.680047 0.603817 0.050 Uiso 0.501(16) 1 calc R U P B 1
H76C H 0.474449 0.676580 0.536357 0.050 Uiso 0.501(16) 1 calc R U P B 1
C77 C 0.543(2) 0.7354(15) 0.6833(12) 0.052(8) Uani 0.501(16) 1 d D U P B 1
H77A H 0.590240 0.730458 0.711604 0.078 Uiso 0.501(16) 1 calc R U P B 1
H77B H 0.495571 0.722869 0.708467 0.078 Uiso 0.501(16) 1 calc R U P B 1
H77C H 0.538708 0.782567 0.668506 0.078 Uiso 0.501(16) 1 calc R U P B 1
C78 C 0.6092(11) 0.6321(7) 0.6573(7) 0.053(5) Uani 0.499(16) 1 d D U P B 2
H78A H 0.630957 0.602101 0.622978 0.080 Uiso 0.499(16) 1 calc R U P B 2
H78B H 0.578352 0.605310 0.689150 0.080 Uiso 0.499(16) 1 calc R U P B 2
H78C H 0.652839 0.654988 0.680409 0.080 Uiso 0.499(16) 1 calc R U P B 2
C79 C 0.4785(7) 0.6490(7) 0.6062(7) 0.045(4) Uani 0.499(16) 1 d D U P B 2
H79A H 0.435829 0.679950 0.592792 0.067 Uiso 0.499(16) 1 calc R U P B 2
H79B H 0.461667 0.623307 0.645434 0.067 Uiso 0.499(16) 1 calc R U P B 2
H79C H 0.490136 0.617627 0.569781 0.067 Uiso 0.499(16) 1 calc R U P B 2
C80 C 0.5294(18) 0.7288(14) 0.6870(11) 0.046(8) Uani 0.499(16) 1 d D U P B 2
H80A H 0.577957 0.739024 0.711915 0.068 Uiso 0.499(16) 1 calc R U P B 2
H80B H 0.493837 0.701199 0.714519 0.068 Uiso 0.499(16) 1 calc R U P B 2
H80C H 0.502601 0.771155 0.674972 0.068 Uiso 0.499(16) 1 calc R U P B 2
C81 C 0.6921(4) 0.7040(3) 0.3924(3) 0.0373(13) Uani 1 1 d D . . . .
C82 C 0.6390(7) 0.7458(6) 0.3477(4) 0.079(3) Uani 1 1 d . . . . .
H82A H 0.583242 0.734898 0.356989 0.119 Uiso 1 1 calc R U . . .
H82B H 0.651000 0.735414 0.301173 0.119 Uiso 1 1 calc R U . . .
H82C H 0.648355 0.794033 0.356067 0.119 Uiso 1 1 calc R U . . .
C83 C 0.7776(5) 0.7201(6) 0.3738(8) 0.100(5) Uani 1 1 d . U . . .
H83A H 0.787909 0.768422 0.381211 0.150 Uiso 1 1 calc R U . . .
H83B H 0.786320 0.709296 0.326813 0.150 Uiso 1 1 calc R U . . .
H83C H 0.813753 0.693097 0.401262 0.150 Uiso 1 1 calc R U . . .
C84 C 0.6790(6) 0.6295(4) 0.3754(4) 0.060(2) Uani 1 1 d . . . . .
H84A H 0.706717 0.601077 0.407846 0.090 Uiso 1 1 calc R U . . .
H84B H 0.699828 0.620268 0.330820 0.090 Uiso 1 1 calc R U . . .
H84C H 0.621952 0.619410 0.376501 0.090 Uiso 1 1 calc R U . . .
C85 C 0.8157(9) 0.4927(9) 0.3053(8) 0.044(3) Uani 0.490(9) 1 d D U P B 2
H85A H 0.796037 0.521949 0.269549 0.067 Uiso 0.490(9) 1 calc R U P B 2
H85B H 0.777285 0.492403 0.341908 0.067 Uiso 0.490(9) 1 calc R U P B 2
H85C H 0.822573 0.446479 0.288410 0.067 Uiso 0.490(9) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
U1 O1 2.212(3) . ?
U1 O2 2.215(3) . ?
U1 O3 2.189(4) . ?
U1 N1 2.474(5) . ?
Fe1 P1 2.2291(17) . ?
Fe1 P2 2.2122(16) . ?
Fe1 P3 2.2152(18) . ?
Fe1 P4 2.240(18) . ?
Fe1 P5 2.227(16) . ?
Fe1 N2 1.752(5) . ?
P1 C1 1.822(8) . ?
P1 C3 1.839(7) . ?
P1 C5 1.889(11) . ?
P1 C7 1.841(12) . ?
P2 C6 1.894(14) . ?
P2 C8 1.788(14) . ?
P2 C9 1.926(10) . ?
P2 C11 1.828(14) . ?
P2 C13 1.826(10) . ?
P2 C15 1.879(15) . ?
P3 C16 1.855(6) . ?
P3 C18 1.857(7) . ?
P3 C20 1.853(6) . ?
P4 C22 1.832(15) . ?
P4 C27 1.851(15) . ?
P4 C29 1.867(15) . ?
P5 C21 1.847(14) . ?
P5 C23 1.870(14) . ?
P5 C25 1.840(14) . ?
O1 C31 1.342(6) . ?
O2 C48 1.344(8) . ?
O3 C62 1.363(7) . ?
O3 C68 1.327(7) . ?
N1 N2 1.169(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.537(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.513(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.523(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.501(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.524(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.519(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C85 1.538(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.510(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.436(11) . ?
C20 C22 1.566(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.521(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.535(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.540(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.529(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.428(8) . ?
C31 C36 1.432(7) . ?
C32 C33 1.392(9) . ?
C32 C37 1.517(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.370(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(8) . ?
C36 C41 1.522(8) . ?
C37 C38 1.523(9) . ?
C37 C39 1.535(9) . ?
C37 C40 1.542(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.520(11) . ?
C41 C43 1.557(8) . ?
C41 C44 1.535(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C48 C49 1.423(9) . ?
C48 C53 1.398(10) . ?
C49 C50 1.391(11) . ?
C49 C54 1.525(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(15) . ?
C51 H51 0.9500 . ?
C51 C52 1.374(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(11) . ?
C53 C58 1.525(10) . ?
C54 C55 1.511(12) . ?
C54 C56 1.540(9) . ?
C54 C57 1.528(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.526(10) . ?
C58 C60 1.517(13) . ?
C58 C61 1.542(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C67 1.3900 . ?
C62 C63 1.3900 . ?
C67 C66 1.3900 . ?
C67 C81 1.637(9) . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 C74 1.460(9) . ?
C68 C73 1.3900 . ?
C68 C69 1.3900 . ?
C73 C72 1.3900 . ?
C73 C81 1.529(9) . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C69 1.3900 . ?
C69 C74 1.598(9) . ?
C74 C75 1.459(12) . ?
C74 C76 1.642(12) . ?
C74 C77 1.537(15) . ?
C74 C78 1.641(13) . ?
C74 C79 1.490(12) . ?
C74 C80 1.563(16) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.512(10) . ?
C81 C83 1.519(10) . ?
C81 C84 1.525(10) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?

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
O1 U1 O2 103.92(15) . . ?
O1 U1 N1 110.12(14) . . ?
O2 U1 N1 116.85(16) . . ?
O3 U1 O1 116.14(15) . . ?
O3 U1 O2 110.41(18) . . ?
O3 U1 N1 99.96(16) . . ?
P1 Fe1 P4 178.3(3) . . ?
P2 Fe1 P1 84.45(7) . . ?
P2 Fe1 P3 108.05(7) . . ?
P2 Fe1 P4 97.3(4) . . ?
P2 Fe1 P5 93.2(3) . . ?
P3 Fe1 P1 93.49(7) . . ?
P3 Fe1 P4 86.2(3) . . ?
P3 Fe1 P5 83.0(3) . . ?
P5 Fe1 P1 175.0(3) . . ?
N2 Fe1 P1 92.16(15) . . ?
N2 Fe1 P2 118.12(16) . . ?
N2 Fe1 P3 133.80(16) . . ?
N2 Fe1 P4 86.9(3) . . ?
N2 Fe1 P5 92.9(3) . . ?
C1 P1 Fe1 112.4(2) . . ?
C1 P1 C3 100.3(3) . . ?
C1 P1 C5 112.0(6) . . ?
C1 P1 C7 93.4(7) . . ?
C3 P1 Fe1 126.3(3) . . ?
C3 P1 C5 93.8(5) . . ?
C3 P1 C7 108.9(6) . . ?
C5 P1 Fe1 110.4(4) . . ?
C7 P1 Fe1 110.2(5) . . ?
C6 P2 Fe1 109.6(5) . . ?
C6 P2 C9 94.3(7) . . ?
C8 P2 Fe1 112.7(6) . . ?
C8 P2 C13 106.0(7) . . ?
C8 P2 C15 102.9(10) . . ?
C9 P2 Fe1 121.6(4) . . ?
C11 P2 Fe1 123.3(7) . . ?
C11 P2 C6 99.7(10) . . ?
C11 P2 C9 102.5(6) . . ?
C13 P2 Fe1 120.2(4) . . ?
C13 P2 C15 98.0(7) . . ?
C15 P2 Fe1 114.7(6) . . ?
C16 P3 Fe1 122.2(2) . . ?
C16 P3 C18 99.7(4) . . ?
C18 P3 Fe1 119.1(3) . . ?
C20 P3 Fe1 111.6(2) . . ?
C20 P3 C16 99.9(3) . . ?
C20 P3 C18 100.8(3) . . ?
C22 P4 Fe1 107.8(8) . . ?
C22 P4 C27 106.9(9) . . ?
C22 P4 C29 103.7(10) . . ?
C27 P4 Fe1 122.5(9) . . ?
C27 P4 C29 100.2(9) . . ?
C29 P4 Fe1 114.2(8) . . ?
C21 P5 Fe1 110.4(7) . . ?
C21 P5 C23 104.7(9) . . ?
C23 P5 Fe1 123.1(8) . . ?
C25 P5 Fe1 112.6(7) . . ?
C25 P5 C21 101.9(8) . . ?
C25 P5 C23 101.8(9) . . ?
C31 O1 U1 172.3(3) . . ?
C48 O2 U1 157.8(4) . . ?
C62 O3 U1 175.2(6) . . ?
C68 O3 U1 168.5(6) . . ?
N2 N1 U1 169.4(4) . . ?
N1 N2 Fe1 175.3(4) . . ?
P1 C1 H1A 107.9 . . ?
P1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 P1 117.4(6) . . ?
C2 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 108.8 . . ?
P1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 P1 113.8(5) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C5 H5A 111.3 . . ?
P1 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
C6 C5 P1 102.3(9) . . ?
C6 C5 H5A 111.3 . . ?
C6 C5 H5B 111.3 . . ?
P2 C6 H6A 109.2 . . ?
P2 C6 H6B 109.2 . . ?
C5 C6 P2 112.0(11) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
P1 C7 H7A 108.8 . . ?
P1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 P1 114.0(11) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.8 . . ?
P2 C8 H8A 109.8 . . ?
P2 C8 H8B 109.8 . . ?
C7 C8 P2 109.6(11) . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
P2 C9 H9A 107.8 . . ?
P2 C9 H9B 107.8 . . ?
H9A C9 H9B 107.1 . . ?
C10 C9 P2 118.2(14) . . ?
C10 C9 H9A 107.8 . . ?
C10 C9 H9B 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 110.2 . . ?
P2 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 P2 107.4(10) . . ?
C12 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 H13A 108.0 . . ?
P2 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C14 C13 P2 117.4(15) . . ?
C14 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C15 H15A 108.2 . . ?
P2 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C85 C15 P2 116.4(11) . . ?
C85 C15 H15A 108.2 . . ?
C85 C15 H15B 108.2 . . ?
P3 C16 H16A 108.8 . . ?
P3 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 P3 114.0(5) . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P3 C18 H18A 107.7 . . ?
P3 C18 H18B 107.7 . . ?
H18A C18 H18B 107.1 . . ?
C19 C18 P3 118.3(6) . . ?
C19 C18 H18A 107.7 . . ?
C19 C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P3 C20 H20A 109.6 . . ?
P3 C20 H20B 109.6 . . ?
P3 C20 H20C 109.5 . . ?
P3 C20 H20D 109.5 . . ?
H20A C20 H20B 108.1 . . ?
H20C C20 H20D 108.1 . . ?
C21 C20 P3 110.3(6) . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C22 C20 P3 110.7(5) . . ?
C22 C20 H20C 109.5 . . ?
C22 C20 H20D 109.5 . . ?
P5 C21 H21A 110.0 . . ?
P5 C21 H21B 110.0 . . ?
C20 C21 P5 108.5(7) . . ?
C20 C21 H21A 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
P4 C22 H22A 109.4 . . ?
P4 C22 H22B 109.4 . . ?
C20 C22 P4 111.4(8) . . ?
C20 C22 H22A 109.4 . . ?
C20 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
P5 C23 H23A 107.8 . . ?
P5 C23 H23B 107.8 . . ?
H23A C23 H23B 107.1 . . ?
C24 C23 P5 118.2(10) . . ?
C24 C23 H23A 107.8 . . ?
C24 C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P5 C25 H25A 108.3 . . ?
P5 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 P5 116.0(10) . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
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 . . ?
P4 C27 H27A 108.1 . . ?
P4 C27 H27B 108.1 . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 P4 116.7(10) . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
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 . . ?
P4 C29 H29A 107.6 . . ?
P4 C29 H29B 107.6 . . ?
H29A C29 H29B 107.0 . . ?
C30 C29 P4 118.8(11) . . ?
C30 C29 H29A 107.6 . . ?
C30 C29 H29B 107.6 . . ?
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 . . ?
O1 C31 C32 119.9(4) . . ?
O1 C31 C36 120.4(5) . . ?
C32 C31 C36 119.7(5) . . ?
C31 C32 C37 122.0(5) . . ?
C33 C32 C31 117.8(6) . . ?
C33 C32 C37 120.2(5) . . ?
C32 C33 H33 118.5 . . ?
C34 C33 C32 123.0(6) . . ?
C34 C33 H33 118.5 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.1(6) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 121.9(6) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C41 122.2(5) . . ?
C35 C36 C31 118.3(5) . . ?
C35 C36 C41 119.5(5) . . ?
C32 C37 C38 110.5(5) . . ?
C32 C37 C39 109.8(5) . . ?
C32 C37 C40 112.2(5) . . ?
C38 C37 C39 111.7(5) . . ?
C38 C37 C40 106.1(5) . . ?
C39 C37 C40 106.5(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 C43 112.2(6) . . ?
C36 C41 C44 108.2(6) . . ?
C42 C41 C36 112.3(6) . . ?
C42 C41 C43 106.2(7) . . ?
C42 C41 C44 111.3(6) . . ?
C44 C41 C43 106.3(7) . . ?
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 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2 C48 C49 118.3(6) . . ?
O2 C48 C53 121.2(6) . . ?
C53 C48 C49 120.5(6) . . ?
C48 C49 C54 122.2(6) . . ?
C50 C49 C48 117.3(8) . . ?
C50 C49 C54 120.4(7) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122.0(8) . . ?
C51 C50 H50 119.0 . . ?
C50 C51 H51 120.3 . . ?
C52 C51 C50 119.4(8) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.3(9) . . ?
C53 C52 H52 119.3 . . ?
C48 C53 C58 122.1(6) . . ?
C52 C53 C48 118.7(7) . . ?
C52 C53 C58 119.1(7) . . ?
C49 C54 C56 110.5(7) . . ?
C49 C54 C57 112.3(6) . . ?
C55 C54 C49 111.0(6) . . ?
C55 C54 C56 110.4(7) . . ?
C55 C54 C57 106.8(8) . . ?
C57 C54 C56 105.7(6) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 C59 113.1(6) . . ?
C53 C58 C61 112.6(6) . . ?
C59 C58 C61 107.5(8) . . ?
C60 C58 C53 107.0(7) . . ?
C60 C58 C59 109.7(9) . . ?
C60 C58 C61 106.8(6) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O3 C62 C67 118.6(6) . . ?
O3 C62 C63 121.0(6) . . ?
C67 C62 C63 120.0 . . ?
C62 C67 C81 126.2(5) . . ?
C66 C67 C62 120.0 . . ?
C66 C67 C81 113.8(5) . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C62 C63 C74 123.6(6) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 C74 116.1(6) . . ?
O3 C68 C73 121.6(7) . . ?
O3 C68 C69 117.2(6) . . ?
C73 C68 C69 120.0 . . ?
C68 C73 C81 124.8(5) . . ?
C72 C73 C68 120.0 . . ?
C72 C73 C81 113.4(5) . . ?
C73 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C68 C69 C74 123.7(6) . . ?
C70 C69 C68 120.0 . . ?
C70 C69 C74 116.3(6) . . ?
C63 C74 C76 92.8(8) . . ?
C63 C74 C77 108.9(17) . . ?
C69 C74 C78 96.8(8) . . ?
C75 C74 C63 122.6(8) . . ?
C75 C74 C76 108.4(8) . . ?
C75 C74 C77 114.9(13) . . ?
C77 C74 C76 105.7(11) . . ?
C79 C74 C69 126.8(8) . . ?
C79 C74 C78 102.8(9) . . ?
C79 C74 C80 104.8(13) . . ?
C80 C74 C69 121.2(15) . . ?
C80 C74 C78 97.4(10) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C74 C80 H80A 109.5 . . ?
C74 C80 H80B 109.5 . . ?
C74 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C67 98.9(6) . . ?
C82 C81 C73 116.3(7) . . ?
C82 C81 C83 107.4(9) . . ?
C82 C81 C84 107.8(7) . . ?
C83 C81 C67 117.2(8) . . ?
C83 C81 C73 105.8(8) . . ?
C83 C81 C84 106.5(7) . . ?
C84 C81 C67 118.0(5) . . ?
C84 C81 C73 112.5(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C15 C85 H85A 109.5 . . ?
C15 C85 H85B 109.5 . . ?
C15 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?

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
U1 O2 C48 C49 -75.0(14) . . . . ?
U1 O2 C48 C53 105.9(11) . . . . ?
U1 O3 C68 C73 38(3) . . . . ?
U1 O3 C68 C69 -129(3) . . . . ?
Fe1 P1 C1 C2 164.3(7) . . . . ?
Fe1 P1 C3 C4 69.1(6) . . . . ?
Fe1 P1 C5 C6 -47.1(12) . . . . ?
Fe1 P1 C7 C8 17.4(17) . . . . ?
Fe1 P2 C6 C5 -29.1(12) . . . . ?
Fe1 P2 C8 C7 32.3(17) . . . . ?
Fe1 P2 C11 C12 -43.8(17) . . . . ?
Fe1 P2 C13 C14 173.6(14) . . . . ?
Fe1 P2 C15 C85 -51.8(17) . . . . ?
Fe1 P3 C16 C17 -51.6(7) . . . . ?
Fe1 P3 C18 C19 180.0(5) . . . . ?
Fe1 P3 C20 C21 29.2(6) . . . . ?
Fe1 P3 C20 C22 -12.6(7) . . . . ?
Fe1 P4 C22 C20 -38.9(11) . . . . ?
Fe1 P4 C27 C28 -145.8(10) . . . . ?
Fe1 P4 C29 C30 -174.8(9) . . . . ?
Fe1 P5 C21 C20 40.5(9) . . . . ?
Fe1 P5 C23 C24 -138.4(11) . . . . ?
Fe1 P5 C25 C26 177.4(10) . . . . ?
P1 C5 C6 P2 45.8(13) . . . . ?
P1 C7 C8 P2 -31(2) . . . . ?
P3 C20 C21 P5 -42.2(9) . . . . ?
P3 C20 C22 P4 32.4(10) . . . . ?
O1 C31 C32 C33 174.7(5) . . . . ?
O1 C31 C32 C37 -5.3(8) . . . . ?
O1 C31 C36 C35 -175.6(5) . . . . ?
O1 C31 C36 C41 1.9(8) . . . . ?
O2 C48 C49 C50 172.5(8) . . . . ?
O2 C48 C49 C54 -8.2(11) . . . . ?
O2 C48 C53 C52 -171.8(7) . . . . ?
O2 C48 C53 C58 13.3(10) . . . . ?
O3 C62 C67 C66 173.0(10) . . . . ?
O3 C62 C67 C81 -9.1(10) . . . . ?
O3 C62 C63 C64 -172.9(11) . . . . ?
O3 C62 C63 C74 0.1(9) . . . . ?
O3 C68 C73 C72 -167.4(11) . . . . ?
O3 C68 C73 C81 28.5(11) . . . . ?
O3 C68 C69 C70 168.0(10) . . . . ?
O3 C68 C69 C74 -12.2(9) . . . . ?
C1 P1 C3 C4 -58.9(6) . . . . ?
C1 P1 C5 C6 79.0(11) . . . . ?
C1 P1 C7 C8 132.7(15) . . . . ?
C3 P1 C1 C2 -59.1(8) . . . . ?
C3 P1 C5 C6 -178.3(10) . . . . ?
C3 P1 C7 C8 -125.2(14) . . . . ?
C5 P1 C1 C2 39.3(9) . . . . ?
C5 P1 C3 C4 -172.1(7) . . . . ?
C6 P2 C11 C12 77.4(16) . . . . ?
C7 P1 C1 C2 50.8(9) . . . . ?
C7 P1 C3 C4 -156.1(7) . . . . ?
C8 P2 C13 C14 44.4(19) . . . . ?
C8 P2 C15 C85 71.1(16) . . . . ?
C9 P2 C6 C5 96.7(12) . . . . ?
C9 P2 C11 C12 174.1(13) . . . . ?
C11 P2 C6 C5 -159.8(12) . . . . ?
C13 P2 C8 C7 165.7(14) . . . . ?
C13 P2 C15 C85 179.6(14) . . . . ?
C15 P2 C8 C7 -91.9(16) . . . . ?
C15 P2 C13 C14 -61.6(18) . . . . ?
C16 P3 C18 C19 -44.5(7) . . . . ?
C16 P3 C20 C21 -101.3(6) . . . . ?
C16 P3 C20 C22 -143.1(6) . . . . ?
C18 P3 C16 C17 174.7(6) . . . . ?
C18 P3 C20 C21 156.7(6) . . . . ?
C18 P3 C20 C22 114.9(7) . . . . ?
C20 P3 C16 C17 71.9(6) . . . . ?
C20 P3 C18 C19 57.6(7) . . . . ?
C21 P5 C23 C24 -11.4(14) . . . . ?
C21 P5 C25 C26 59.1(14) . . . . ?
C22 P4 C27 C28 -20.9(15) . . . . ?
C22 P4 C29 C30 68.2(13) . . . . ?
C23 P5 C21 C20 -94.0(10) . . . . ?
C23 P5 C25 C26 -48.9(14) . . . . ?
C25 P5 C21 C20 160.3(8) . . . . ?
C25 P5 C23 C24 94.4(13) . . . . ?
C27 P4 C22 C20 -172.3(9) . . . . ?
C27 P4 C29 C30 -42.1(14) . . . . ?
C29 P4 C22 C20 82.4(11) . . . . ?
C29 P4 C27 C28 86.9(12) . . . . ?
C31 C32 C33 C34 3.1(10) . . . . ?
C31 C32 C37 C38 64.0(7) . . . . ?
C31 C32 C37 C39 -59.7(7) . . . . ?
C31 C32 C37 C40 -177.9(6) . . . . ?
C31 C36 C41 C42 55.5(8) . . . . ?
C31 C36 C41 C43 175.1(7) . . . . ?
C31 C36 C41 C44 -67.8(8) . . . . ?
C32 C31 C36 C35 5.2(8) . . . . ?
C32 C31 C36 C41 -177.3(6) . . . . ?
C32 C33 C34 C35 0.8(11) . . . . ?
C33 C32 C37 C38 -116.1(6) . . . . ?
C33 C32 C37 C39 120.3(6) . . . . ?
C33 C32 C37 C40 2.1(9) . . . . ?
C33 C34 C35 C36 -1.7(10) . . . . ?
C34 C35 C36 C31 -1.3(9) . . . . ?
C34 C35 C36 C41 -178.8(6) . . . . ?
C35 C36 C41 C42 -127.0(6) . . . . ?
C35 C36 C41 C43 -7.4(10) . . . . ?
C35 C36 C41 C44 109.6(6) . . . . ?
C36 C31 C32 C33 -6.1(8) . . . . ?
C36 C31 C32 C37 173.9(5) . . . . ?
C37 C32 C33 C34 -176.8(6) . . . . ?
C48 C49 C50 C51 1.8(18) . . . . ?
C48 C49 C54 C55 -51.9(9) . . . . ?
C48 C49 C54 C56 70.9(10) . . . . ?
C48 C49 C54 C57 -171.3(7) . . . . ?
C48 C53 C58 C59 -58.3(12) . . . . ?
C48 C53 C58 C60 62.6(8) . . . . ?
C48 C53 C58 C61 179.6(7) . . . . ?
C49 C48 C53 C52 9.1(11) . . . . ?
C49 C48 C53 C58 -165.8(7) . . . . ?
C49 C50 C51 C52 4(2) . . . . ?
C50 C49 C54 C55 127.3(10) . . . . ?
C50 C49 C54 C56 -109.9(10) . . . . ?
C50 C49 C54 C57 7.9(13) . . . . ?
C50 C51 C52 C53 -3(2) . . . . ?
C51 C52 C53 C48 -3.3(16) . . . . ?
C51 C52 C53 C58 171.8(11) . . . . ?
C52 C53 C58 C59 126.7(10) . . . . ?
C52 C53 C58 C60 -112.4(9) . . . . ?
C52 C53 C58 C61 4.7(11) . . . . ?
C53 C48 C49 C50 -8.4(12) . . . . ?
C53 C48 C49 C54 170.9(7) . . . . ?
C54 C49 C50 C51 -177.4(12) . . . . ?
C62 C67 C66 C65 0.0 . . . . ?
C62 C67 C81 C82 115.0(8) . . . . ?
C62 C67 C81 C83 -130.2(9) . . . . ?
C62 C67 C81 C84 -0.7(10) . . . . ?
C62 C63 C74 C75 39.2(12) . . . . ?
C62 C63 C74 C76 -74.8(8) . . . . ?
C62 C63 C74 C77 177.5(12) . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C67 C62 C63 C74 173.0(11) . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C66 C67 C81 C82 -67.0(8) . . . . ?
C66 C67 C81 C83 47.8(10) . . . . ?
C66 C67 C81 C84 177.2(7) . . . . ?
C66 C65 C64 C63 0.0 . . . . ?
C65 C64 C63 C62 0.0 . . . . ?
C65 C64 C63 C74 -173.5(10) . . . . ?
C64 C63 C74 C75 -147.6(9) . . . . ?
C64 C63 C74 C76 98.4(8) . . . . ?
C64 C63 C74 C77 -9.3(14) . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
C63 C62 C67 C81 177.9(8) . . . . ?
C68 C73 C72 C71 0.0 . . . . ?
C68 C73 C81 C82 83.7(9) . . . . ?
C68 C73 C81 C83 -157.3(7) . . . . ?
C68 C73 C81 C84 -41.4(9) . . . . ?
C68 C69 C74 C78 86.7(8) . . . . ?
C68 C69 C74 C79 -24.9(13) . . . . ?
C68 C69 C74 C80 -170.4(11) . . . . ?
C73 C68 C69 C70 0.0 . . . . ?
C73 C68 C69 C74 179.8(10) . . . . ?
C73 C72 C71 C70 0.0 . . . . ?
C72 C73 C81 C82 -81.3(9) . . . . ?
C72 C73 C81 C83 37.8(9) . . . . ?
C72 C73 C81 C84 153.7(7) . . . . ?
C72 C71 C70 C69 0.0 . . . . ?
C71 C70 C69 C68 0.0 . . . . ?
C71 C70 C69 C74 -179.9(10) . . . . ?
C70 C69 C74 C78 -93.5(8) . . . . ?
C70 C69 C74 C79 155.0(9) . . . . ?
C70 C69 C74 C80 9.5(14) . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
C69 C68 C73 C81 -164.0(8) . . . . ?
C81 C67 C66 C65 -178.1(7) . . . . ?
C81 C73 C72 C71 165.7(8) . . . . ?

_olex2_date_sample_data_collection 2022-10-10
_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 1.366
_oxdiff_exptl_absorpt_empirical_full_min 0.762
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ks803
_database_code_depnum_ccdc_archive 'CCDC 2330340'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2023-12-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H102 Fe N5 P4 Si6 Tm'
_chemical_formula_sum            'C38 H102 Fe N5 P4 Si6 Tm'
_chemical_formula_weight         1146.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H102 N5 P4 Si6 Fe1 Tm1'
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'
Tm Tm -8.0393 4.1821 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   11.60150(16)
_cell_length_b                   18.3958(2)
_cell_length_c                   27.5562(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.1162(12)
_cell_angle_gamma                90
_cell_volume                     5865.83(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27606
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      75.2220
_cell_measurement_theta_min      3.2130
_shelx_estimated_absorpt_T_max   0.340
_shelx_estimated_absorpt_T_min   0.237
_exptl_absorpt_coefficient_mu    7.159
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.103a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1182
1 -2 -1 0.1313
1 -2 -2 0.1308
1 -1 0 0.1154
2 -1 -1 0.1225
1 2 -2 0.1053
-1 1 0 0.1196
1 2 0 0.1256
2 1 1 0.1458
2 -2 1 0.1153
1 -2 1 0.1137
-1 2 -1 0.0854
-1 -1 2 0.1043
0 -2 1 0.0956
-2 -2 -1 0.1187
-2 -12 0 0.1079
-1 -1 -2 0.1179
1 1 2 0.1254
1 0 2 0.1117
0 -1 -2 0.1226
-3 -2 -16 0.1197
-5 2 15 0.1479
0 2 -1 0.0962
2 7 13 0.1108
1 -3 17 0.1121
0 3 17 0.1167
4 -1 -15 0.1137
2 3 -16 0.1078

_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.192
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
-0.0000 0.0007 -1.0000 0.0545 0.0020 -0.0128
0.9979 -1.9992 -0.9998 0.0924 0.0275 0.1961
0.9979 -1.9985 -1.9998 0.1470 0.0295 0.1833
0.9988 -1.0001 -0.0000 0.0202 0.0692 0.1397
1.9987 -0.9997 -1.0004 0.0773 0.1841 0.1975
1.0018 2.0008 -2.0010 0.0762 0.2044 -0.0934
-0.9988 1.0001 0.0000 -0.0202 -0.0692 -0.1397
1.0018 1.9994 -0.0009 -0.0328 0.2003 -0.0677
2.0007 0.9985 0.9991 -0.0671 0.2675 0.0848
1.9977 -2.0010 0.9999 -0.0141 0.1364 0.2923
0.9979 -2.0007 1.0003 -0.0166 0.0235 0.2217
-0.9979 2.0007 -1.0003 0.0166 -0.0235 -0.2217
-1.0008 -1.0010 2.0007 -0.0939 -0.1607 0.0242
-0.0020 -2.0004 1.0006 -0.0192 -0.0894 0.1511
-2.0016 -1.9983 -0.9988 0.0848 -0.3112 -0.0157
-1.6773 -11.6441 -0.0552 0.2050 -0.6971 0.6871
-1.0008 -0.9981 -1.9994 0.1242 -0.1526 -0.0270
1.0008 0.9981 1.9994 -0.1242 0.1526 0.0270
0.9998 -0.0018 1.9997 -0.1065 0.1089 0.0962
-0.0010 -0.9984 -1.9997 0.1267 -0.0397 0.0435
-2.5004 -1.5815 -16.2369 0.9072 -0.3191 -0.2742
-4.5463 1.8835 14.7215 -0.8476 -0.4606 -0.2634
0.0020 2.0004 -1.0006 0.0192 0.0894 -0.1511
2.1118 6.9294 13.2943 -0.8424 0.5142 -0.1611
1.4819 -2.5366 16.8201 -0.8687 0.0233 0.4948
-0.4765 2.6039 17.4627 -0.9996 0.0250 0.0089
4.4312 -1.4880 -15.0129 0.8562 0.4654 0.2242
2.4812 3.3975 -16.4846 0.8451 0.4612 -0.2705

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            62660
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.563
_diffrn_reflns_theta_min         3.216
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(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 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  91.00   0.50    0.20    --   79.75-128.00 -88.63  100
  2  ω     60.00 106.00   0.50    0.20    --   79.75-125.00 -67.43   92
  3  ω     53.00 104.00   0.50    0.20    --   79.75-123.00  11.39  102
  4  ω     38.00 105.00   0.50    0.20    --   79.75-125.00  35.74  134
  5  ω     66.00  92.00   0.50    0.20    --   76.50-125.00   0.00   52
  6  ω   -101.00 -75.00   0.50    0.20    --  -72.00 -77.00 -67.86   52
  7  ω   -112.00 -85.00   0.50    0.20    --  -76.25 -75.00 -71.50   54
  8  ω    -76.00 -44.00   0.50    0.20    --  -40.00 -75.00 -68.43   64
  9  ω   -115.00 -82.00   0.50    0.20    --  -72.00 -55.00 -53.60   66
 10  ω   -118.00 -93.00   0.50    0.20    --  -76.25 -51.00  78.22   50
 11  ω   -114.00 -88.00   0.50    0.20    --  -76.25 -67.00 114.57   52
 12  ω   -118.00 -85.00   0.50    0.20    --  -72.00 -41.00 134.66   66
 13  ω   -120.00 -90.00   0.50    0.20    --  -76.00 -44.00 117.98   60
 14  ω   -121.00 -90.00   0.50    0.20    --  -76.00 -41.00  10.79   62
 15  ω     52.00 113.00   0.50    0.20    --   79.75   4.00 -23.66  122
 16  ω     72.00 104.00   0.50    0.20    --   68.00  76.00-175.33   64
 17  ω     63.00  94.00   0.50    0.20    --   56.00  71.00 -21.25   62
 18  ω     56.00  87.00   0.50    0.20    --   48.00  67.00-108.73   62
 19  ω     72.00 104.00   0.50    0.20    --   68.00  76.00  56.27   64
 20  ω     66.00  97.00   0.50    0.20    --   60.00  73.00 109.58   62
 21  ω     47.00  78.00   0.50    0.20    --   40.00  70.00 178.89   62
 22  ω     95.00 121.00   0.50    0.20    --   79.75  36.00 171.60   52
 23  ω     91.00 116.00   0.50    0.20    --   79.75  44.00 138.75   50
 24  ω     94.00 125.00   0.50    0.20    --   79.75  37.00 104.31   62
 25  ω     61.00  93.00   0.50    0.20    --   52.00  64.00  41.17   64
 26  ω     90.00 115.00   0.50    0.20    --   79.75  36.00 139.27   50
 27  ω     95.00 121.00   0.50    0.20    --   79.75  44.00 -44.05   52
 28  ω    101.00 126.00   0.50    0.20    --   79.75  24.00-133.35   50
 29  ω     93.00 118.00   0.50    0.20    --   79.75  36.00-148.76   50
 30  ω     94.00 120.00   0.50    0.20    --   79.75  36.00 -92.94   52
 31  ω     79.00 126.00   0.50    0.20    --   79.75  26.00 -40.03   94
 32  ω     99.00 125.00   0.50    0.20    --   79.75  16.00  46.39   52
 33  ω     51.00  81.00   0.50    0.20    --   79.75  16.00  46.39   60
 34  ω     63.00 106.00   0.50    0.20    --   79.75  13.00 106.96   86
 35  ω     91.00 124.00   0.50    0.20    --   79.75  14.00 157.21   66
 36  ω     52.00  78.00   0.50    0.20    --   79.75  14.00 157.21   52
 37  ω     45.00  99.00   0.50    0.20    --   79.75   4.00-122.74  108
;
_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      0.0025124000
_diffrn_orient_matrix_UB_12      -0.0177046000
_diffrn_orient_matrix_UB_13      -0.0545363000
_diffrn_orient_matrix_UB_21      0.1129384000
_diffrn_orient_matrix_UB_22      0.0436043000
_diffrn_orient_matrix_UB_23      -0.0019891000
_diffrn_orient_matrix_UB_31      0.0705731000
_diffrn_orient_matrix_UB_32      -0.0692355000
_diffrn_orient_matrix_UB_33      0.0127605000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10262
_reflns_number_total             12041
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.103a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.103a 64-bit (release 20-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.103a (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)'
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         12041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+6.0585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1151
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C27(H27A,H27B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B)
2.b 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), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C),
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Tm1 Tm 0.27268(2) 0.72938(2) 0.39381(2) 0.03779(7) Uani 1 1 d . . . . .
Fe1 Fe 0.27345(5) 0.77350(3) 0.58239(2) 0.03604(13) Uani 1 1 d . . . . .
P1 P 0.28370(8) 0.67222(5) 0.62560(3) 0.0414(2) Uani 1 1 d . . . . .
P2 P 0.46614(8) 0.76992(5) 0.59101(3) 0.03938(19) Uani 1 1 d . . . . .
P3 P 0.26108(8) 0.87349(5) 0.62770(3) 0.0426(2) Uani 1 1 d . . . . .
P4 P 0.08059(8) 0.78192(5) 0.57696(4) 0.0426(2) Uani 1 1 d . . . . .
Si1 Si 0.22292(9) 0.56409(6) 0.32906(4) 0.0484(2) Uani 1 1 d . . . . .
Si2 Si 0.05687(9) 0.60910(6) 0.39908(4) 0.0495(3) Uani 1 1 d . . . . .
Si3 Si 0.53925(9) 0.66250(6) 0.40239(4) 0.0461(2) Uani 1 1 d . . . . .
Si4 Si 0.50790(11) 0.77486(6) 0.32541(5) 0.0524(3) Uani 1 1 d . . . . .
Si5 Si 0.06631(10) 0.83315(6) 0.32482(4) 0.0533(3) Uani 1 1 d . . . . .
Si6 Si 0.24027(10) 0.91111(6) 0.38969(4) 0.0466(2) Uani 1 1 d . . . . .
N1 N 0.2780(3) 0.74728(17) 0.47821(11) 0.0421(7) Uani 1 1 d . . . . .
N2 N 0.2762(2) 0.76072(15) 0.51965(11) 0.0382(6) Uani 1 1 d . . . . .
N3 N 0.1790(3) 0.62768(17) 0.37013(11) 0.0434(7) Uani 1 1 d . . . . .
N4 N 0.4514(3) 0.72385(16) 0.37044(12) 0.0435(7) Uani 1 1 d . . . . .
N5 N 0.1863(3) 0.83018(17) 0.36559(11) 0.0439(7) Uani 1 1 d . . . . .
C1 C 0.3134(4) 0.6054(2) 0.28259(15) 0.0589(11) Uani 1 1 d . . . . .
H1A H 0.267059 0.640804 0.263037 0.088 Uiso 1 1 calc R U . . .
H1B H 0.340135 0.567176 0.261353 0.088 Uiso 1 1 calc R U . . .
H1C H 0.380194 0.629972 0.299066 0.088 Uiso 1 1 calc R U . . .
C2 C 0.1013(4) 0.5185(3) 0.29212(18) 0.0717(14) Uani 1 1 d . . . . .
H2A H 0.051091 0.493593 0.313914 0.107 Uiso 1 1 calc R U . . .
H2B H 0.132831 0.483110 0.270064 0.107 Uiso 1 1 calc R U . . .
H2C H 0.056374 0.555158 0.273102 0.107 Uiso 1 1 calc R U . . .
C3 C 0.3061(4) 0.4867(2) 0.35957(19) 0.0638(12) Uani 1 1 d . . . . .
H3A H 0.373217 0.505889 0.379094 0.096 Uiso 1 1 calc R U . . .
H3B H 0.332328 0.453545 0.334767 0.096 Uiso 1 1 calc R U . . .
H3C H 0.256097 0.460274 0.380711 0.096 Uiso 1 1 calc R U . . .
C4 C -0.0818(3) 0.6099(3) 0.35978(17) 0.0645(12) Uani 1 1 d . . . . .
H4A H -0.087968 0.655593 0.341454 0.097 Uiso 1 1 calc R U . . .
H4B H -0.147065 0.605741 0.380280 0.097 Uiso 1 1 calc R U . . .
H4C H -0.082767 0.568928 0.337060 0.097 Uiso 1 1 calc R U . . .
C5 C 0.0626(4) 0.5197(3) 0.43175(17) 0.0647(12) Uani 1 1 d . . . . .
H5A H 0.054297 0.480039 0.407982 0.097 Uiso 1 1 calc R U . . .
H5B H -0.000470 0.517161 0.453546 0.097 Uiso 1 1 calc R U . . .
H5C H 0.136812 0.515006 0.450814 0.097 Uiso 1 1 calc R U . . .
C6 C 0.0357(4) 0.6800(3) 0.44654(16) 0.0619(11) Uani 1 1 d . . . . .
H6A H 0.094089 0.673666 0.473735 0.093 Uiso 1 1 calc R U . . .
H6B H -0.041554 0.674870 0.458339 0.093 Uiso 1 1 calc R U . . .
H6C H 0.043639 0.728408 0.432356 0.093 Uiso 1 1 calc R U . . .
C7 C 0.5895(4) 0.5837(2) 0.36600(16) 0.0543(10) Uani 1 1 d . . . . .
H7A H 0.524255 0.564373 0.345368 0.081 Uiso 1 1 calc R U . . .
H7B H 0.620269 0.545557 0.388136 0.081 Uiso 1 1 calc R U . . .
H7C H 0.650099 0.600037 0.345528 0.081 Uiso 1 1 calc R U . . .
C8 C 0.4594(4) 0.6207(2) 0.45236(15) 0.0543(10) Uani 1 1 d . . . . .
H8A H 0.441051 0.658376 0.475711 0.081 Uiso 1 1 calc R U . . .
H8B H 0.507896 0.583352 0.468991 0.081 Uiso 1 1 calc R U . . .
H8C H 0.387722 0.598458 0.438445 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6728(4) 0.7061(3) 0.43237(17) 0.0622(11) Uani 1 1 d . . . . .
H9A H 0.723935 0.721161 0.407415 0.093 Uiso 1 1 calc R U . . .
H9B H 0.713169 0.671073 0.454357 0.093 Uiso 1 1 calc R U . . .
H9C H 0.650833 0.748696 0.450950 0.093 Uiso 1 1 calc R U . . .
C10 C 0.6197(5) 0.7252(3) 0.29218(19) 0.0686(13) Uani 1 1 d . . . . .
H10A H 0.685710 0.713172 0.314937 0.103 Uiso 1 1 calc R U . . .
H10B H 0.645544 0.756136 0.266124 0.103 Uiso 1 1 calc R U . . .
H10C H 0.586078 0.680361 0.278124 0.103 Uiso 1 1 calc R U . . .
C11 C 0.3954(4) 0.8036(3) 0.27700(16) 0.0643(12) Uani 1 1 d . . . . .
H11A H 0.369943 0.761253 0.257488 0.096 Uiso 1 1 calc R U . . .
H11B H 0.428230 0.839991 0.255971 0.096 Uiso 1 1 calc R U . . .
H11C H 0.329251 0.824590 0.292216 0.096 Uiso 1 1 calc R U . . .
C12 C 0.5833(4) 0.8588(2) 0.34925(19) 0.0669(12) Uani 1 1 d . . . . .
H12A H 0.527755 0.890578 0.363977 0.100 Uiso 1 1 calc R U . . .
H12B H 0.616872 0.884386 0.322453 0.100 Uiso 1 1 calc R U . . .
H12C H 0.644868 0.845282 0.373827 0.100 Uiso 1 1 calc R U . . .
C13 C -0.0725(4) 0.8330(3) 0.3554(2) 0.0727(14) Uani 1 1 d . . . . .
H13A H -0.078625 0.787926 0.373980 0.109 Uiso 1 1 calc R U . . .
H13B H -0.137587 0.836312 0.330769 0.109 Uiso 1 1 calc R U . . .
H13C H -0.074098 0.874730 0.377456 0.109 Uiso 1 1 calc R U . . .
C14 C 0.0629(4) 0.7547(3) 0.28139(17) 0.0654(12) Uani 1 1 d . . . . .
H14A H 0.123717 0.760827 0.258811 0.098 Uiso 1 1 calc R U . . .
H14B H -0.012563 0.752844 0.263019 0.098 Uiso 1 1 calc R U . . .
H14C H 0.075810 0.709303 0.299612 0.098 Uiso 1 1 calc R U . . .
C15 C 0.0589(5) 0.9159(3) 0.28423(18) 0.0756(14) Uani 1 1 d . . . . .
H15A H 0.057966 0.959899 0.304287 0.113 Uiso 1 1 calc R U . . .
H15B H -0.011671 0.913971 0.262464 0.113 Uiso 1 1 calc R U . . .
H15C H 0.126483 0.916930 0.264860 0.113 Uiso 1 1 calc R U . . .
C16 C 0.3021(4) 0.9749(2) 0.34484(16) 0.0636(12) Uani 1 1 d . . . . .
H16A H 0.350333 0.947521 0.323517 0.095 Uiso 1 1 calc R U . . .
H16B H 0.349135 1.011998 0.362465 0.095 Uiso 1 1 calc R U . . .
H16C H 0.238941 0.998520 0.325215 0.095 Uiso 1 1 calc R U . . .
C17 C 0.1296(4) 0.9644(3) 0.42065(18) 0.0678(12) Uani 1 1 d . . . . .
H17A H 0.069608 0.981314 0.396432 0.102 Uiso 1 1 calc R U . . .
H17B H 0.166669 1.006386 0.437198 0.102 Uiso 1 1 calc R U . . .
H17C H 0.094659 0.933500 0.444551 0.102 Uiso 1 1 calc R U . . .
C18 C 0.3612(4) 0.8945(2) 0.43732(14) 0.0529(10) Uani 1 1 d . . . . .
H18A H 0.329253 0.878005 0.467407 0.079 Uiso 1 1 calc R U . . .
H18B H 0.404492 0.939655 0.443590 0.079 Uiso 1 1 calc R U . . .
H18C H 0.412930 0.857112 0.425850 0.079 Uiso 1 1 calc R U . . .
C19 C 0.2353(4) 0.5959(2) 0.71359(15) 0.0607(11) Uani 1 1 d . . . . .
H19A H 0.169526 0.567974 0.699180 0.091 Uiso 1 1 calc R U . . .
H19B H 0.226370 0.603170 0.748341 0.091 Uiso 1 1 calc R U . . .
H19C H 0.307045 0.569127 0.709444 0.091 Uiso 1 1 calc R U . . .
C20 C 0.2402(4) 0.6691(2) 0.68850(14) 0.0517(9) Uani 1 1 d . . . . .
H20A H 0.294118 0.700394 0.708602 0.062 Uiso 1 1 calc R U . . .
H20B H 0.162585 0.691501 0.688706 0.062 Uiso 1 1 calc R U . . .
C21 C 0.2592(4) 0.5698(2) 0.54974(14) 0.0550(10) Uani 1 1 d . . . . .
H21A H 0.238901 0.609401 0.526902 0.082 Uiso 1 1 calc R U . . .
H21B H 0.221964 0.524786 0.537855 0.082 Uiso 1 1 calc R U . . .
H21C H 0.343273 0.563221 0.552448 0.082 Uiso 1 1 calc R U . . .
C22 C 0.2183(3) 0.5885(2) 0.59929(14) 0.0492(9) Uani 1 1 d . . . . .
H22A H 0.236995 0.547573 0.621824 0.059 Uiso 1 1 calc R U . . .
H22B H 0.133268 0.594212 0.596313 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4369(3) 0.6411(2) 0.63618(15) 0.0505(9) Uani 1 1 d . . . . .
H23A H 0.468743 0.656869 0.668784 0.061 Uiso 1 1 calc R U . . .
H23B H 0.440364 0.587376 0.634795 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5086(3) 0.6740(2) 0.59680(16) 0.0510(9) Uani 1 1 d . . . . .
H24A H 0.492237 0.648333 0.565471 0.061 Uiso 1 1 calc R U . . .
H24B H 0.592149 0.669806 0.606441 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5511(3) 0.8099(2) 0.64378(14) 0.0505(9) Uani 1 1 d . . . . .
H25A H 0.539176 0.863206 0.642981 0.061 Uiso 1 1 calc R U . . .
H25B H 0.519158 0.791506 0.673802 0.061 Uiso 1 1 calc R U . . .
C26 C 0.6811(4) 0.7953(3) 0.64746(17) 0.0645(12) Uani 1 1 d . . . . .
H26A H 0.714056 0.811512 0.617528 0.097 Uiso 1 1 calc R U . . .
H26B H 0.695012 0.743099 0.651924 0.097 Uiso 1 1 calc R U . . .
H26C H 0.717650 0.821919 0.675275 0.097 Uiso 1 1 calc R U . . .
C27 C 0.5495(4) 0.7992(2) 0.54033(14) 0.0506(9) Uani 1 1 d . . . . .
H27A H 0.625447 0.774435 0.543244 0.061 Uiso 1 1 calc R U . . .
H27B H 0.508478 0.782996 0.509485 0.061 Uiso 1 1 calc R U . . .
C28 C 0.5698(4) 0.8806(2) 0.53739(16) 0.0612(11) Uani 1 1 d . . . . .
H28A H 0.609636 0.891691 0.508096 0.092 Uiso 1 1 calc R U . . .
H28B H 0.617412 0.896609 0.566221 0.092 Uiso 1 1 calc R U . . .
H28C H 0.495383 0.906025 0.535937 0.092 Uiso 1 1 calc R U . . .
C29 C 0.2928(5) 0.9873(3) 0.56150(16) 0.0656(12) Uani 1 1 d . . . . .
H29A H 0.294076 0.947048 0.538265 0.098 Uiso 1 1 calc R U . . .
H29B H 0.346106 1.025441 0.552351 0.098 Uiso 1 1 calc R U . . .
H29C H 0.214358 1.007190 0.561156 0.098 Uiso 1 1 calc R U . . .
C30 C 0.3299(4) 0.9597(2) 0.61248(15) 0.0565(10) Uani 1 1 d . . . . .
H30A H 0.310745 0.997010 0.636522 0.068 Uiso 1 1 calc R U . . .
H30B H 0.414801 0.953130 0.615185 0.068 Uiso 1 1 calc R U . . .
C31 C 0.2958(4) 0.8671(2) 0.69419(13) 0.0484(9) Uani 1 1 d . . . . .
H31A H 0.241604 0.831808 0.707306 0.058 Uiso 1 1 calc R U . . .
H31B H 0.374380 0.846173 0.699505 0.058 Uiso 1 1 calc R U . . .
C32 C 0.2923(5) 0.9361(3) 0.72438(16) 0.0657(12) Uani 1 1 d . . . . .
H32A H 0.219491 0.961765 0.716164 0.099 Uiso 1 1 calc R U . . .
H32B H 0.357320 0.967452 0.717425 0.099 Uiso 1 1 calc R U . . .
H32C H 0.297709 0.923458 0.759024 0.099 Uiso 1 1 calc R U . . .
C33 C 0.1086(4) 0.9055(2) 0.62877(15) 0.0559(10) Uani 1 1 d . . . . .
H33A H 0.098602 0.932573 0.659237 0.067 Uiso 1 1 calc R U . . .
H33B H 0.089510 0.938511 0.600968 0.067 Uiso 1 1 calc R U . . .
C34 C 0.0288(4) 0.8396(2) 0.62556(16) 0.0548(10) Uani 1 1 d . . . . .
H34A H -0.052190 0.854760 0.617431 0.066 Uiso 1 1 calc R U . . .
H34B H 0.032814 0.813015 0.656872 0.066 Uiso 1 1 calc R U . . .
C35 C -0.0242(4) 0.7059(2) 0.57575(17) 0.0584(10) Uani 1 1 d . . . . .
H35A H -0.095777 0.721700 0.557019 0.070 Uiso 1 1 calc R U . . .
H35B H 0.008222 0.664887 0.557825 0.070 Uiso 1 1 calc R U . . .
C36 C -0.0562(5) 0.6781(3) 0.6243(2) 0.0750(14) Uani 1 1 d . . . . .
H36A H -0.116088 0.640696 0.619418 0.112 Uiso 1 1 calc R U . . .
H36B H -0.085602 0.718324 0.643215 0.112 Uiso 1 1 calc R U . . .
H36C H 0.012186 0.657121 0.642028 0.112 Uiso 1 1 calc R U . . .
C37 C 0.0306(3) 0.8347(2) 0.52244(14) 0.0493(9) Uani 1 1 d . . . . .
H37A H 0.067292 0.883285 0.525417 0.059 Uiso 1 1 calc R U . . .
H37B H 0.061466 0.810680 0.493964 0.059 Uiso 1 1 calc R U . . .
C38 C -0.0979(4) 0.8465(3) 0.51060(18) 0.0657(12) Uani 1 1 d . . . . .
H38A H -0.109413 0.882612 0.484552 0.099 Uiso 1 1 calc R U . . .
H38B H -0.133289 0.864010 0.539670 0.099 Uiso 1 1 calc R U . . .
H38C H -0.134063 0.800500 0.499959 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Tm1 Si2 3.3524(11) . ?
Tm1 Si3 3.3210(11) . ?
Tm1 Si6 3.3650(10) . ?
Tm1 N1 2.345(3) . ?
Tm1 N3 2.237(3) . ?
Tm1 N4 2.217(3) . ?
Tm1 N5 2.221(3) . ?
Fe1 P1 2.2097(10) . ?
Fe1 P2 2.2321(10) . ?
Fe1 P3 2.2336(11) . ?
Fe1 P4 2.2371(11) . ?
Fe1 N2 1.747(3) . ?
P1 C20 1.841(4) . ?
P1 C22 1.842(4) . ?
P1 C23 1.870(4) . ?
P2 C24 1.836(4) . ?
P2 C25 1.850(4) . ?
P2 C27 1.836(4) . ?
P3 C30 1.838(4) . ?
P3 C31 1.851(4) . ?
P3 C33 1.866(4) . ?
P4 C34 1.843(4) . ?
P4 C35 1.852(4) . ?
P4 C37 1.847(4) . ?
Si1 N3 1.729(3) . ?
Si1 C1 1.874(5) . ?
Si1 C2 1.877(4) . ?
Si1 C3 1.884(5) . ?
Si2 N3 1.710(3) . ?
Si2 C4 1.873(4) . ?
Si2 C5 1.874(5) . ?
Si2 C6 1.875(4) . ?
Si3 N4 1.720(3) . ?
Si3 C7 1.879(4) . ?
Si3 C8 1.878(4) . ?
Si3 C9 1.882(4) . ?
Si4 N4 1.722(3) . ?
Si4 C10 1.877(5) . ?
Si4 C11 1.874(5) . ?
Si4 C12 1.870(5) . ?
Si5 N5 1.726(3) . ?
Si5 C13 1.871(5) . ?
Si5 C14 1.874(5) . ?
Si5 C15 1.888(5) . ?
Si6 N5 1.729(3) . ?
Si6 C16 1.884(5) . ?
Si6 C17 1.869(5) . ?
Si6 C18 1.876(4) . ?
N1 N2 1.170(4) . ?
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 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.517(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.517(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.537(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.529(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.519(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.526(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.520(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.525(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.504(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
Si2 Tm1 Si6 125.11(3) . . ?
Si3 Tm1 Si2 116.55(3) . . ?
Si3 Tm1 Si6 118.14(3) . . ?
N1 Tm1 Si2 90.93(8) . . ?
N1 Tm1 Si3 91.34(8) . . ?
N1 Tm1 Si6 83.62(8) . . ?
N3 Tm1 Si2 27.39(8) . . ?
N3 Tm1 Si3 98.12(8) . . ?
N3 Tm1 Si6 140.38(8) . . ?
N3 Tm1 N1 112.60(11) . . ?
N4 Tm1 Si2 134.36(8) . . ?
N4 Tm1 Si3 28.14(9) . . ?
N4 Tm1 Si6 98.07(8) . . ?
N4 Tm1 N1 109.63(11) . . ?
N4 Tm1 N3 108.76(11) . . ?
N4 Tm1 N5 110.14(12) . . ?
N5 Tm1 Si2 104.28(9) . . ?
N5 Tm1 Si3 136.76(9) . . ?
N5 Tm1 Si6 27.44(8) . . ?
N5 Tm1 N1 102.06(11) . . ?
N5 Tm1 N3 113.49(12) . . ?
P1 Fe1 P2 84.43(4) . . ?
P1 Fe1 P3 113.34(4) . . ?
P1 Fe1 P4 96.27(4) . . ?
P2 Fe1 P3 93.94(4) . . ?
P2 Fe1 P4 176.79(4) . . ?
P3 Fe1 P4 82.89(4) . . ?
N2 Fe1 P1 114.56(10) . . ?
N2 Fe1 P2 90.71(10) . . ?
N2 Fe1 P3 132.10(10) . . ?
N2 Fe1 P4 91.84(10) . . ?
C20 P1 Fe1 121.72(13) . . ?
C20 P1 C22 102.21(19) . . ?
C20 P1 C23 99.54(19) . . ?
C22 P1 Fe1 119.21(13) . . ?
C22 P1 C23 99.51(19) . . ?
C23 P1 Fe1 110.84(13) . . ?
C24 P2 Fe1 107.32(13) . . ?
C24 P2 C25 100.94(19) . . ?
C25 P2 Fe1 123.02(14) . . ?
C27 P2 Fe1 119.26(14) . . ?
C27 P2 C24 101.28(19) . . ?
C27 P2 C25 101.62(19) . . ?
C30 P3 Fe1 122.46(15) . . ?
C30 P3 C31 102.33(19) . . ?
C30 P3 C33 99.1(2) . . ?
C31 P3 Fe1 118.85(13) . . ?
C31 P3 C33 98.28(19) . . ?
C33 P3 Fe1 111.58(14) . . ?
C34 P4 Fe1 111.60(14) . . ?
C34 P4 C35 101.5(2) . . ?
C34 P4 C37 100.86(19) . . ?
C35 P4 Fe1 126.93(15) . . ?
C37 P4 Fe1 110.17(14) . . ?
C37 P4 C35 102.4(2) . . ?
N3 Si1 C1 112.22(18) . . ?
N3 Si1 C2 114.30(19) . . ?
N3 Si1 C3 112.63(19) . . ?
C1 Si1 C2 104.3(2) . . ?
C1 Si1 C3 108.5(2) . . ?
C2 Si1 C3 104.2(2) . . ?
N3 Si2 Tm1 36.99(10) . . ?
N3 Si2 C4 115.75(19) . . ?
N3 Si2 C5 113.44(19) . . ?
N3 Si2 C6 109.92(18) . . ?
C4 Si2 Tm1 125.61(17) . . ?
C4 Si2 C5 106.5(2) . . ?
C4 Si2 C6 104.3(2) . . ?
C5 Si2 Tm1 126.84(15) . . ?
C5 Si2 C6 106.1(2) . . ?
C6 Si2 Tm1 72.95(15) . . ?
N4 Si3 Tm1 37.44(11) . . ?
N4 Si3 C7 115.34(17) . . ?
N4 Si3 C8 109.81(17) . . ?
N4 Si3 C9 112.6(2) . . ?
C7 Si3 Tm1 124.80(14) . . ?
C7 Si3 C9 106.6(2) . . ?
C8 Si3 Tm1 72.45(13) . . ?
C8 Si3 C7 105.3(2) . . ?
C8 Si3 C9 106.6(2) . . ?
C9 Si3 Tm1 127.34(16) . . ?
N4 Si4 C10 113.46(19) . . ?
N4 Si4 C11 112.6(2) . . ?
N4 Si4 C12 112.9(2) . . ?
C11 Si4 C10 105.1(2) . . ?
C12 Si4 C10 104.5(2) . . ?
C12 Si4 C11 107.6(2) . . ?
N5 Si5 C13 112.8(2) . . ?
N5 Si5 C14 111.74(19) . . ?
N5 Si5 C15 114.3(2) . . ?
C13 Si5 C14 107.9(2) . . ?
C13 Si5 C15 105.3(3) . . ?
C14 Si5 C15 104.2(2) . . ?
N5 Si6 Tm1 36.30(10) . . ?
N5 Si6 C16 115.42(18) . . ?
N5 Si6 C17 112.7(2) . . ?
N5 Si6 C18 111.11(17) . . ?
C16 Si6 Tm1 126.48(16) . . ?
C17 Si6 Tm1 125.77(17) . . ?
C17 Si6 C16 106.2(2) . . ?
C17 Si6 C18 105.6(2) . . ?
C18 Si6 Tm1 74.83(13) . . ?
C18 Si6 C16 105.1(2) . . ?
N2 N1 Tm1 175.2(3) . . ?
N1 N2 Fe1 175.5(3) . . ?
Si1 N3 Tm1 126.65(17) . . ?
Si2 N3 Tm1 115.62(16) . . ?
Si2 N3 Si1 117.57(18) . . ?
Si3 N4 Tm1 114.42(16) . . ?
Si3 N4 Si4 118.96(18) . . ?
Si4 N4 Tm1 126.61(18) . . ?
Si5 N5 Tm1 125.22(17) . . ?
Si5 N5 Si6 118.40(18) . . ?
Si6 N5 Tm1 116.27(15) . . ?
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 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
P1 C20 H20A 107.7 . . ?
P1 C20 H20B 107.7 . . ?
C19 C20 P1 118.6(3) . . ?
C19 C20 H20A 107.7 . . ?
C19 C20 H20B 107.7 . . ?
H20A C20 H20B 107.1 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
P1 C22 H22A 108.9 . . ?
P1 C22 H22B 108.9 . . ?
C21 C22 P1 113.4(3) . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
P1 C23 H23A 109.9 . . ?
P1 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 P1 109.0(3) . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
P2 C24 H24A 110.4 . . ?
P2 C24 H24B 110.4 . . ?
C23 C24 P2 106.5(3) . . ?
C23 C24 H24A 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
P2 C25 H25A 108.1 . . ?
P2 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C26 C25 P2 116.7(3) . . ?
C26 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
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 108.5 . . ?
P2 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 P2 115.0(3) . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
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 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
P3 C30 H30A 108.9 . . ?
P3 C30 H30B 108.9 . . ?
C29 C30 P3 113.5(3) . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
P3 C31 H31A 107.7 . . ?
P3 C31 H31B 107.7 . . ?
H31A C31 H31B 107.1 . . ?
C32 C31 P3 118.4(3) . . ?
C32 C31 H31A 107.7 . . ?
C32 C31 H31B 107.7 . . ?
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 110.0 . . ?
P3 C33 H33B 110.0 . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 P3 108.7(3) . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
P4 C34 H34A 110.6 . . ?
P4 C34 H34B 110.6 . . ?
C33 C34 P4 105.8(3) . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
P4 C35 H35A 108.2 . . ?
P4 C35 H35B 108.2 . . ?
H35A C35 H35B 107.3 . . ?
C36 C35 P4 116.4(3) . . ?
C36 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
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 . . ?
P4 C37 H37A 107.4 . . ?
P4 C37 H37B 107.4 . . ?
H37A C37 H37B 106.9 . . ?
C38 C37 P4 119.7(3) . . ?
C38 C37 H37A 107.4 . . ?
C38 C37 H37B 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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
Tm1 Si2 N3 Si1 175.8(3) . . . . ?
Tm1 Si3 N4 Si4 179.0(3) . . . . ?
Tm1 Si6 N5 Si5 176.3(3) . . . . ?
Fe1 P1 C20 C19 172.4(3) . . . . ?
Fe1 P1 C22 C21 53.2(3) . . . . ?
Fe1 P1 C23 C24 -22.4(3) . . . . ?
Fe1 P2 C24 C23 -50.2(3) . . . . ?
Fe1 P2 C25 C26 173.0(3) . . . . ?
Fe1 P2 C27 C28 84.0(3) . . . . ?
Fe1 P3 C30 C29 56.3(4) . . . . ?
Fe1 P3 C31 C32 177.4(3) . . . . ?
Fe1 P3 C33 C34 32.6(3) . . . . ?
Fe1 P4 C34 C33 43.5(3) . . . . ?
Fe1 P4 C35 C36 86.8(4) . . . . ?
Fe1 P4 C37 C38 178.9(3) . . . . ?
P1 C23 C24 P2 44.5(3) . . . . ?
P3 C33 C34 P4 -45.5(3) . . . . ?
C1 Si1 N3 Tm1 -29.0(3) . . . . ?
C1 Si1 N3 Si2 155.8(2) . . . . ?
C2 Si1 N3 Tm1 -147.4(2) . . . . ?
C2 Si1 N3 Si2 37.3(3) . . . . ?
C3 Si1 N3 Tm1 93.9(2) . . . . ?
C3 Si1 N3 Si2 -81.4(2) . . . . ?
C4 Si2 N3 Tm1 115.7(2) . . . . ?
C4 Si2 N3 Si1 -68.5(3) . . . . ?
C5 Si2 N3 Tm1 -120.7(2) . . . . ?
C5 Si2 N3 Si1 55.1(3) . . . . ?
C6 Si2 N3 Tm1 -2.1(2) . . . . ?
C6 Si2 N3 Si1 173.7(2) . . . . ?
C7 Si3 N4 Tm1 114.8(2) . . . . ?
C7 Si3 N4 Si4 -66.1(3) . . . . ?
C8 Si3 N4 Tm1 -3.8(2) . . . . ?
C8 Si3 N4 Si4 175.2(2) . . . . ?
C9 Si3 N4 Tm1 -122.5(2) . . . . ?
C9 Si3 N4 Si4 56.5(3) . . . . ?
C10 Si4 N4 Tm1 -147.3(2) . . . . ?
C10 Si4 N4 Si3 33.8(3) . . . . ?
C11 Si4 N4 Tm1 -28.1(3) . . . . ?
C11 Si4 N4 Si3 153.0(2) . . . . ?
C12 Si4 N4 Tm1 94.0(3) . . . . ?
C12 Si4 N4 Si3 -84.9(3) . . . . ?
C13 Si5 N5 Tm1 89.9(3) . . . . ?
C13 Si5 N5 Si6 -86.0(3) . . . . ?
C14 Si5 N5 Tm1 -31.8(3) . . . . ?
C14 Si5 N5 Si6 152.2(2) . . . . ?
C15 Si5 N5 Tm1 -149.8(2) . . . . ?
C15 Si5 N5 Si6 34.2(3) . . . . ?
C16 Si6 N5 Tm1 117.7(2) . . . . ?
C16 Si6 N5 Si5 -66.0(3) . . . . ?
C17 Si6 N5 Tm1 -120.1(2) . . . . ?
C17 Si6 N5 Si5 56.2(3) . . . . ?
C18 Si6 N5 Tm1 -1.8(2) . . . . ?
C18 Si6 N5 Si5 174.6(2) . . . . ?
C20 P1 C22 C21 -169.3(3) . . . . ?
C20 P1 C23 C24 -151.8(3) . . . . ?
C22 P1 C20 C19 36.3(4) . . . . ?
C22 P1 C23 C24 104.0(3) . . . . ?
C23 P1 C20 C19 -65.7(4) . . . . ?
C23 P1 C22 C21 -67.3(3) . . . . ?
C24 P2 C25 C26 53.9(4) . . . . ?
C24 P2 C27 C28 -158.7(3) . . . . ?
C25 P2 C24 C23 79.7(3) . . . . ?
C25 P2 C27 C28 -54.9(3) . . . . ?
C27 P2 C24 C23 -175.9(3) . . . . ?
C27 P2 C25 C26 -50.2(4) . . . . ?
C30 P3 C31 C32 39.0(4) . . . . ?
C30 P3 C33 C34 163.0(3) . . . . ?
C31 P3 C30 C29 -167.3(3) . . . . ?
C31 P3 C33 C34 -93.0(3) . . . . ?
C33 P3 C30 C29 -66.7(4) . . . . ?
C33 P3 C31 C32 -62.3(4) . . . . ?
C34 P4 C35 C36 -41.8(4) . . . . ?
C34 P4 C37 C38 -63.1(4) . . . . ?
C35 P4 C34 C33 -178.8(3) . . . . ?
C35 P4 C37 C38 41.4(4) . . . . ?
C37 P4 C34 C33 -73.5(3) . . . . ?
C37 P4 C35 C36 -145.8(4) . . . . ?

_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 2.119
_oxdiff_exptl_absorpt_empirical_full_min 0.387
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nj1192-hex
_database_code_depnum_ccdc_archive 'CCDC 2330341'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2023-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H102 Ce Fe N5 P4 Si6'
_chemical_formula_sum            'C38 H102 Ce Fe N5 P4 Si6'
_chemical_formula_weight         1117.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H102 N5 P4 Si6 Fe1 Ce1'
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'
Ce Ce -1.8482 9.6596 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.56977(16)
_cell_length_b                   19.2708(5)
_cell_length_c                   27.3324(7)
_cell_angle_alpha                78.622(2)
_cell_angle_beta                 89.5036(15)
_cell_angle_gamma                89.1024(16)
_cell_volume                     5973.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20716
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.8860
_cell_measurement_theta_min      10.7730
_shelx_estimated_absorpt_T_max   0.434
_shelx_estimated_absorpt_T_min   0.076
_exptl_absorpt_coefficient_mu    10.137
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.100a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2372
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0710
2 0 -1 0.2541
0 -1 0 0.0637
0 1 0 0.0365
0 -1 -1 0.0570
0 0 -1 0.0397
0 0 1 0.0752
-2 1 -2 0.2044
0 5 -14 0.0258
-5 8 -4 0.1522
1 2 -2 0.1318
-1 2 0 0.1462
3 10 9 0.1130
0 11 12 0.0380
-1 1 2 0.1973
-7 -2 3 0.2587
3 0 16 0.1184
-3 11 7 0.0945

_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.099
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
-0.0013 -1.0002 1.0004 0.0974 0.0383 -0.0292
2.0012 0.1022 -0.9172 0.0277 0.0186 0.2703
-0.0009 -1.0009 -0.0002 0.0484 0.0642 -0.0140
0.0009 1.0009 0.0002 -0.0484 -0.0642 0.0140
-0.0006 -1.0016 -1.0008 -0.0007 0.0902 0.0012
0.0004 -0.0007 -1.0006 -0.0491 0.0259 0.0152
-0.0004 0.0007 1.0006 0.0491 -0.0259 -0.0152
-1.9992 0.8966 -2.0845 -0.2232 -0.0051 -0.2107
-0.0320 5.3533 -14.2216 -0.9581 0.0243 0.2854
-5.1800 7.8921 -3.6905 -0.7638 -0.4147 -0.4946
1.0030 2.0518 -1.9591 -0.1565 -0.0803 0.1859
-0.9986 1.9503 -0.0413 -0.1351 -0.1248 -0.0995
3.4347 10.3425 8.9340 0.0712 -0.8923 0.4459
0.1905 10.6975 12.0071 0.0790 -0.9968 -0.0090
-1.0002 0.9508 1.9597 0.0114 -0.1124 -0.1439
-7.1941 -2.2556 3.3550 -0.0052 0.0529 -0.9986
2.6181 0.1075 16.3662 0.8994 -0.4283 0.0874
-2.5633 11.4056 6.7268 -0.3211 -0.9077 -0.2701

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.089
_diffrn_reflns_theta_min         3.117
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -16.00   1.00    4.00    --  -40.91 -38.00-150.00   98
  2  ω   -112.00 -14.00   1.00    4.00    --  -40.91 -57.00 120.00   98
  3  ω   -100.00 -20.00   1.00    4.00    --  -40.91 -38.00 -60.00   80
  4  ω    -53.00  -7.00   1.00    4.00    --  -40.91 125.00   0.00   46
  5  ω     32.00  81.00   1.00    4.00    --   40.91-125.00 120.00   49
  6  ω     50.00  95.00   1.00    4.00    --   40.91-125.00 -60.00   45
  7  ω      2.00  36.00   1.00    4.00    --   40.91 -77.00-180.00   34
  8  ω     40.00 104.00   1.00   16.00    --  112.00-111.00  60.00   64
  9  ω    133.00 177.00   1.00   16.00    --  112.00  77.00 -60.00   44
 10  ω     68.00 108.00   1.00   16.00    --  112.00 -15.00 -30.00   40
 11  ω     41.00 109.00   1.00   16.00    --  112.00-111.00-150.00   68
 12  ω     37.00 139.00   1.00   16.00    --  112.00 -30.00 150.00  102
 13  ω     61.00 109.00   1.00   16.00    --  112.00-111.00  90.00   48
 14  ω    105.00 135.00   1.00   16.00    --  112.00  77.00 -90.00   30
 15  ω     60.00  87.00   1.00   16.00    --  112.00-111.00 -90.00   27
 16  ω    123.00 173.00   1.00   16.00    --  112.00  77.00-120.00   50
 17  ω     63.00 109.00   1.00   16.00    --  112.00-111.00-180.00   46
 18  ω    125.00 178.00   1.00   16.00    --  112.00  77.00-180.00   53
 19  ω     81.00 109.00   1.00   16.00    --  112.00-111.00 -60.00   28
 20  ω    142.00 168.00   1.00   16.00    --  112.00  77.00 -30.00   26
 21  ω     43.00  79.00   1.00   16.00    --  112.00-111.00  30.00   36
 22  ω     83.00 109.00   1.00   16.00    --  112.00-111.00  30.00   26
 23  ω     61.00 109.00   1.00   16.00    --  112.00-111.00 -30.00   48
 24  ω     64.00  90.00   1.00   16.00    --  112.00-111.00   0.00   26
 25  ω     40.00  70.00   1.00   16.00    --  112.00 -94.00  90.00   30
 26  ω     74.00 105.00   1.00   16.00    --  112.00 -94.00  90.00   31
 27  ω     60.00 100.00   1.00   16.00    --  112.00  15.00  30.00   40
 28  ω    119.00 178.00   1.00   16.00    --  112.00  15.00  30.00   59
 29  ω     56.00 108.00   1.00   16.00    --  112.00-111.00-120.00   52
 30  ω     90.00 116.00   1.00   16.00    --  112.00  61.00 150.00   26
 31  ω    129.00 173.00   1.00   16.00    --  112.00  61.00 150.00   44
 32  ω    139.00 166.00   1.00   16.00    --  112.00  77.00 -90.00   27
 33  ω     51.00 109.00   1.00   16.00    --  112.00-111.00 150.00   58
 34  ω    103.00 133.00   1.00   16.00    --  112.00  77.00 -30.00   30
 35  ω    125.00 161.00   1.00   16.00    --  112.00 -15.00 -30.00   36
 36  ω     44.00  81.00   1.00   16.00    --  112.00 -45.00 -90.00   37
 37  ω     86.00 111.00   1.00   16.00    --  112.00 -45.00 -90.00   25
 38  ω     49.00 125.00   1.00   16.00    --  112.00 -61.00-120.00   76
 39  ω     37.00  68.00   1.00   16.00    --  112.00 -77.00  90.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0387772000
_diffrn_orient_matrix_UB_12      -0.0483829000
_diffrn_orient_matrix_UB_13      0.0490700000
_diffrn_orient_matrix_UB_21      0.0007121000
_diffrn_orient_matrix_UB_22      -0.0641694000
_diffrn_orient_matrix_UB_23      -0.0258612000
_diffrn_orient_matrix_UB_31      0.1274000000
_diffrn_orient_matrix_UB_32      0.0138715000
_diffrn_orient_matrix_UB_33      -0.0151328000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24544
_reflns_number_total             28872
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (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 (Sheldick, 2015)'
_refine_diff_density_max         2.604
_refine_diff_density_min         -1.990
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         28872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.040
_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)+(0.1408P)²+1.5294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1889
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6806(10)
 0.3194(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C57(H57A,H57B), C59(H59A,H59B),
  C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C65(H65A,H65B), C67(H67A,
 H67B), C69(H69A,H69B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B),
 C75(H75A,H75B)
3.b 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), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C),
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,
 H60C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C70(H70A,
 H70B,H70C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dfimap
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
Ce1 Ce 0.80930(3) 0.25699(2) 0.58871(2) 0.02169(9) Uani 1 1 d . . . . .
Fe1 Fe 0.75973(8) 0.22656(5) 0.39681(4) 0.0210(2) Uani 1 1 d . . . . .
P1 P 0.56830(14) 0.21373(10) 0.40541(8) 0.0311(4) Uani 1 1 d . . . . .
P2 P 0.75076(14) 0.12418(9) 0.37170(7) 0.0261(3) Uani 1 1 d . . . . .
P3 P 0.94984(13) 0.23800(9) 0.38358(6) 0.0223(3) Uani 1 1 d . . . . .
P4 P 0.74542(14) 0.32127(8) 0.33686(6) 0.0244(3) Uani 1 1 d . . . . .
Si1 Si 0.62286(19) 0.39945(12) 0.57925(9) 0.0374(4) Uani 1 1 d . . . . .
Si2 Si 0.76159(19) 0.38380(13) 0.67262(9) 0.0403(5) Uani 1 1 d . . . . .
Si3 Si 0.61767(16) 0.14669(11) 0.67557(9) 0.0338(4) Uani 1 1 d . . . . .
Si4 Si 0.77831(16) 0.07244(10) 0.61752(8) 0.0287(4) Uani 1 1 d . . . . .
Si5 Si 1.10124(15) 0.21863(10) 0.63696(8) 0.0278(4) Uani 1 1 d . . . . .
Si6 Si 1.06261(16) 0.34482(10) 0.55642(7) 0.0280(4) Uani 1 1 d . . . . .
N1 N 0.7857(5) 0.2388(4) 0.4990(2) 0.0316(13) Uani 1 1 d . . . . .
N2 N 0.7761(5) 0.2331(3) 0.4589(2) 0.0252(11) Uani 1 1 d . . . . .
N5 N 0.7283(5) 0.3565(3) 0.6180(3) 0.0315(13) Uani 1 1 d . . . . .
N6 N 0.7233(4) 0.1503(3) 0.6304(2) 0.0247(11) Uani 1 1 d . . . . .
N7 N 1.0099(4) 0.2719(3) 0.59505(19) 0.0198(10) Uani 1 1 d . . . . .
C1 C 0.5802(9) 0.3404(6) 0.5359(4) 0.055(3) Uani 1 1 d . . . . .
H1A H 0.646493 0.332987 0.514846 0.083 Uiso 1 1 calc R U . . .
H1B H 0.516467 0.362578 0.514780 0.083 Uiso 1 1 calc R U . . .
H1C H 0.555459 0.294739 0.555364 0.083 Uiso 1 1 calc R U . . .
C2 C 0.6699(12) 0.4845(6) 0.5388(4) 0.065(3) Uani 1 1 d . . . . .
H2A H 0.714768 0.474202 0.510415 0.098 Uiso 1 1 calc R U . . .
H2B H 0.717763 0.510462 0.558253 0.098 Uiso 1 1 calc R U . . .
H2C H 0.601651 0.513234 0.526486 0.098 Uiso 1 1 calc R U . . .
C3 C 0.4857(8) 0.4216(6) 0.6102(4) 0.051(2) Uani 1 1 d . . . . .
H3A H 0.501913 0.455702 0.631484 0.077 Uiso 1 1 calc R U . . .
H3B H 0.454252 0.378420 0.630701 0.077 Uiso 1 1 calc R U . . .
H3C H 0.429368 0.442265 0.584723 0.077 Uiso 1 1 calc R U . . .
C4 C 0.7919(13) 0.4828(7) 0.6620(6) 0.078(4) Uani 1 1 d . . . . .
H4A H 0.719725 0.509676 0.653568 0.117 Uiso 1 1 calc R U . . .
H4B H 0.847504 0.495375 0.634586 0.117 Uiso 1 1 calc R U . . .
H4C H 0.823927 0.494269 0.692514 0.117 Uiso 1 1 calc R U . . .
C5 C 0.6456(9) 0.3664(7) 0.7224(4) 0.057(3) Uani 1 1 d . . . . .
H5A H 0.620675 0.317196 0.726589 0.086 Uiso 1 1 calc R U . . .
H5B H 0.579448 0.398288 0.712325 0.086 Uiso 1 1 calc R U . . .
H5C H 0.676383 0.374709 0.753954 0.086 Uiso 1 1 calc R U . . .
C6 C 0.8914(9) 0.3367(7) 0.7018(4) 0.058(3) Uani 1 1 d . . . . .
H6A H 0.957533 0.347283 0.679021 0.087 Uiso 1 1 calc R U . . .
H6B H 0.877951 0.285630 0.708783 0.087 Uiso 1 1 calc R U . . .
H6C H 0.907694 0.352275 0.733038 0.087 Uiso 1 1 calc R U . . .
C7 C 0.5115(7) 0.2205(6) 0.6598(4) 0.052(2) Uani 1 1 d . . . . .
H7A H 0.471168 0.216721 0.629020 0.078 Uiso 1 1 calc R U . . .
H7B H 0.551789 0.265697 0.654849 0.078 Uiso 1 1 calc R U . . .
H7C H 0.455235 0.218072 0.687046 0.078 Uiso 1 1 calc R U . . .
C8 C 0.5267(9) 0.0643(6) 0.6856(5) 0.063(3) Uani 1 1 d . . . . .
H8A H 0.576323 0.022505 0.696444 0.094 Uiso 1 1 calc R U . . .
H8B H 0.488706 0.060834 0.654301 0.094 Uiso 1 1 calc R U . . .
H8C H 0.468052 0.066930 0.711279 0.094 Uiso 1 1 calc R U . . .
C9 C 0.6822(9) 0.1532(5) 0.7373(3) 0.048(2) Uani 1 1 d . . . . .
H9A H 0.717985 0.199594 0.734626 0.072 Uiso 1 1 calc R U . . .
H9B H 0.740864 0.115853 0.746509 0.072 Uiso 1 1 calc R U . . .
H9C H 0.621284 0.147726 0.762828 0.072 Uiso 1 1 calc R U . . .
C10 C 0.8278(8) 0.0062(4) 0.6751(4) 0.046(2) Uani 1 1 d . . . . .
H10A H 0.761635 -0.007333 0.697319 0.068 Uiso 1 1 calc R U . . .
H10B H 0.886679 0.027802 0.692593 0.068 Uiso 1 1 calc R U . . .
H10C H 0.860622 -0.035978 0.664827 0.068 Uiso 1 1 calc R U . . .
C11 C 0.9083(7) 0.0919(5) 0.5754(3) 0.0364(17) Uani 1 1 d . . . . .
H11A H 0.962846 0.120335 0.589989 0.055 Uiso 1 1 calc R U . . .
H11B H 0.883765 0.118105 0.542590 0.055 Uiso 1 1 calc R U . . .
H11C H 0.945906 0.047286 0.571626 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6747(8) 0.0242(5) 0.5834(3) 0.046(2) Uani 1 1 d . . . . .
H12A H 0.652955 0.054807 0.551654 0.068 Uiso 1 1 calc R U . . .
H12B H 0.605407 0.011844 0.603893 0.068 Uiso 1 1 calc R U . . .
H12C H 0.712141 -0.019074 0.576853 0.068 Uiso 1 1 calc R U . . .
C13 C 1.0156(6) 0.1604(4) 0.6873(3) 0.0363(17) Uani 1 1 d . . . . .
H13A H 0.933800 0.162650 0.677980 0.054 Uiso 1 1 calc R U . . .
H13B H 1.024277 0.176654 0.718797 0.054 Uiso 1 1 calc R U . . .
H13C H 1.044063 0.111417 0.691252 0.054 Uiso 1 1 calc R U . . .
C14 C 1.1988(6) 0.2696(5) 0.6700(3) 0.0376(17) Uani 1 1 d . . . . .
H14A H 1.152449 0.299777 0.687834 0.056 Uiso 1 1 calc R U . . .
H14B H 1.249187 0.299138 0.645714 0.056 Uiso 1 1 calc R U . . .
H14C H 1.246076 0.236692 0.693932 0.056 Uiso 1 1 calc R U . . .
C15 C 1.1999(7) 0.1603(4) 0.6077(3) 0.0399(17) Uani 1 1 d . . . . .
H15A H 1.268453 0.186862 0.594256 0.060 Uiso 1 1 calc R U . . .
H15B H 1.159338 0.144435 0.580647 0.060 Uiso 1 1 calc R U . . .
H15C H 1.223419 0.119091 0.632918 0.060 Uiso 1 1 calc R U . . .
C16 C 1.1982(7) 0.3278(5) 0.5227(3) 0.0419(18) Uani 1 1 d . . . . .
H16A H 1.192163 0.282612 0.511544 0.063 Uiso 1 1 calc R U . . .
H16B H 1.264258 0.325654 0.545117 0.063 Uiso 1 1 calc R U . . .
H16C H 1.209119 0.366048 0.493630 0.063 Uiso 1 1 calc R U . . .
C17 C 0.9521(7) 0.3811(4) 0.5078(3) 0.0348(16) Uani 1 1 d . . . . .
H17A H 0.885044 0.399143 0.523820 0.052 Uiso 1 1 calc R U . . .
H17B H 0.927747 0.343417 0.490946 0.052 Uiso 1 1 calc R U . . .
H17C H 0.985942 0.419617 0.483364 0.052 Uiso 1 1 calc R U . . .
C18 C 1.0929(8) 0.4208(4) 0.5877(3) 0.0430(19) Uani 1 1 d . . . . .
H18A H 1.151206 0.406355 0.613661 0.065 Uiso 1 1 calc R U . . .
H18B H 1.021554 0.435110 0.602895 0.065 Uiso 1 1 calc R U . . .
H18C H 1.121677 0.460804 0.562964 0.065 Uiso 1 1 calc R U . . .
C19 C 0.4049(9) 0.1479(7) 0.4803(5) 0.069(4) Uani 1 1 d . . . . .
H19A H 0.386569 0.115921 0.457811 0.103 Uiso 1 1 calc R U . . .
H19B H 0.351252 0.188543 0.474419 0.103 Uiso 1 1 calc R U . . .
H19C H 0.397495 0.122685 0.515005 0.103 Uiso 1 1 calc R U . . .
C20 C 0.5291(7) 0.1740(5) 0.4705(3) 0.0411(18) Uani 1 1 d . . . . .
H20A H 0.582271 0.133426 0.482104 0.049 Uiso 1 1 calc R U . . .
H20B H 0.543232 0.209473 0.491442 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4526(7) 0.2822(5) 0.3857(4) 0.050(2) Uani 1 1 d . . . . .
H21A H 0.471278 0.308598 0.351738 0.060 Uiso 1 1 calc R U . . .
H21B H 0.378528 0.257844 0.383705 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4360(9) 0.3347(7) 0.4198(4) 0.059(3) Uani 1 1 d . . . . .
H22A H 0.377234 0.370122 0.405729 0.088 Uiso 1 1 calc R U . . .
H22B H 0.509219 0.358345 0.422812 0.088 Uiso 1 1 calc R U . . .
H22C H 0.410705 0.309777 0.452788 0.088 Uiso 1 1 calc R U . . .
C23 C 0.5179(6) 0.1484(5) 0.3707(4) 0.0407(19) Uani 1 1 d . . . . .
H23A H 0.439963 0.132026 0.382387 0.049 Uiso 1 1 calc R U . . .
H23B H 0.513761 0.169466 0.334608 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6050(7) 0.0862(4) 0.3797(4) 0.0394(18) Uani 1 1 d . . . . .
H24A H 0.592601 0.054937 0.355574 0.047 Uiso 1 1 calc R U . . .
H24B H 0.595454 0.057905 0.413912 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8351(7) 0.0466(4) 0.4039(3) 0.0375(17) Uani 1 1 d . . . . .
H25A H 0.816917 0.005401 0.388863 0.045 Uiso 1 1 calc R U . . .
H25B H 0.918461 0.056397 0.398427 0.045 Uiso 1 1 calc R U . . .
C26 C 0.8112(8) 0.0278(4) 0.4598(3) 0.0413(18) Uani 1 1 d . . . . .
H26A H 0.732655 0.009537 0.465603 0.062 Uiso 1 1 calc R U . . .
H26B H 0.818561 0.070226 0.474250 0.062 Uiso 1 1 calc R U . . .
H26C H 0.866963 -0.008363 0.475549 0.062 Uiso 1 1 calc R U . . .
C27 C 0.7750(6) 0.1226(4) 0.3045(3) 0.0316(14) Uani 1 1 d . . . . .
H27A H 0.708181 0.146868 0.285709 0.038 Uiso 1 1 calc R U . . .
H27B H 0.843973 0.151318 0.293281 0.038 Uiso 1 1 calc R U . . .
C28 C 0.7916(9) 0.0523(5) 0.2893(3) 0.045(2) Uani 1 1 d . . . . .
H28A H 0.789972 0.059011 0.252780 0.068 Uiso 1 1 calc R U . . .
H28B H 0.729477 0.020500 0.303575 0.068 Uiso 1 1 calc R U . . .
H28C H 0.866365 0.031545 0.301483 0.068 Uiso 1 1 calc R U . . .
C29 C 1.0483(6) 0.2217(4) 0.4373(3) 0.0320(15) Uani 1 1 d . . . . .
H29A H 1.122873 0.244717 0.426781 0.038 Uiso 1 1 calc R U . . .
H29B H 1.015155 0.244669 0.463720 0.038 Uiso 1 1 calc R U . . .
C30 C 1.0720(7) 0.1440(5) 0.4595(3) 0.0390(17) Uani 1 1 d . . . . .
H30A H 1.102018 0.120090 0.433469 0.059 Uiso 1 1 calc R U . . .
H30B H 1.000119 0.121608 0.473230 0.059 Uiso 1 1 calc R U . . .
H30C H 1.129180 0.140251 0.486218 0.059 Uiso 1 1 calc R U . . .
C31 C 1.0287(6) 0.1949(4) 0.3381(3) 0.0295(14) Uani 1 1 d . . . . .
H31A H 1.013552 0.143447 0.346675 0.035 Uiso 1 1 calc R U . . .
H31B H 0.995413 0.212864 0.304652 0.035 Uiso 1 1 calc R U . . .
C32 C 1.1603(6) 0.2047(5) 0.3343(3) 0.0390(17) Uani 1 1 d . . . . .
H32A H 1.189871 0.188005 0.304880 0.058 Uiso 1 1 calc R U . . .
H32B H 1.196998 0.177463 0.364343 0.058 Uiso 1 1 calc R U . . .
H32C H 1.177875 0.254986 0.331185 0.058 Uiso 1 1 calc R U . . .
C33 C 0.9788(6) 0.3310(4) 0.3563(3) 0.0299(14) Uani 1 1 d . . . . .
H33A H 0.971259 0.360405 0.382051 0.036 Uiso 1 1 calc R U . . .
H33B H 1.058080 0.335828 0.342279 0.036 Uiso 1 1 calc R U . . .
C34 C 0.8902(7) 0.3544(4) 0.3152(3) 0.0348(16) Uani 1 1 d . . . . .
H34A H 0.912945 0.335708 0.285225 0.042 Uiso 1 1 calc R U . . .
H34B H 0.887637 0.406686 0.306021 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6739(7) 0.3179(4) 0.2764(3) 0.0382(17) Uani 1 1 d . . . . .
H35A H 0.709978 0.278555 0.262996 0.046 Uiso 1 1 calc R U . . .
H35B H 0.591834 0.305690 0.283583 0.046 Uiso 1 1 calc R U . . .
C36 C 0.6770(9) 0.3840(5) 0.2355(3) 0.044(2) Uani 1 1 d . . . . .
H36A H 0.646746 0.373112 0.204485 0.066 Uiso 1 1 calc R U . . .
H36B H 0.756842 0.400080 0.230067 0.066 Uiso 1 1 calc R U . . .
H36C H 0.629306 0.421387 0.245450 0.066 Uiso 1 1 calc R U . . .
C37 C 0.6796(7) 0.4045(3) 0.3515(3) 0.0317(15) Uani 1 1 d . . . . .
H37A H 0.691078 0.443935 0.322704 0.038 Uiso 1 1 calc R U . . .
H37B H 0.595398 0.398139 0.356881 0.038 Uiso 1 1 calc R U . . .
C38 C 0.7328(8) 0.4233(4) 0.3975(4) 0.046(2) Uani 1 1 d . . . . .
H38A H 0.809658 0.443001 0.389195 0.069 Uiso 1 1 calc R U . . .
H38B H 0.739505 0.380658 0.423680 0.069 Uiso 1 1 calc R U . . .
H38C H 0.683512 0.458426 0.409412 0.069 Uiso 1 1 calc R U . . .
Ce2 Ce 0.78872(3) 0.73990(2) 0.91189(2) 0.02326(10) Uani 1 1 d . . . . .
Fe2 Fe 0.73875(8) 0.75944(5) 1.10497(4) 0.0210(2) Uani 1 1 d . . . . .
P5 P 0.75785(15) 0.66041(9) 1.16120(7) 0.0267(3) Uani 1 1 d . . . . .
P6 P 0.92994(13) 0.76705(9) 1.11256(7) 0.0265(3) Uani 1 1 d . . . . .
P7 P 0.54692(14) 0.75349(10) 1.10018(7) 0.0297(4) Uani 1 1 d . . . . .
P8 P 0.69984(14) 0.85318(8) 1.13729(6) 0.0241(3) Uani 1 1 d . . . . .
Si7 Si 1.06662(16) 0.67891(12) 0.93511(8) 0.0328(4) Uani 1 1 d . . . . .
Si8 Si 1.06102(17) 0.81102(12) 0.85729(9) 0.0357(4) Uani 1 1 d . . . . .
Si9 Si 0.56786(17) 0.83370(12) 0.83014(9) 0.0364(4) Uani 1 1 d . . . . .
Si10 Si 0.70021(19) 0.91736(11) 0.89051(8) 0.0340(4) Uani 1 1 d . . . . .
Si11 Si 0.64528(19) 0.58007(12) 0.92598(9) 0.0380(5) Uani 1 1 d . . . . .
Si12 Si 0.77950(18) 0.61188(13) 0.83028(10) 0.0412(5) Uani 1 1 d . . . . .
N3 N 0.7624(5) 0.7517(4) 1.0017(2) 0.0338(14) Uani 1 1 d . . . . .
N4 N 0.7533(5) 0.7562(3) 1.0422(2) 0.0278(12) Uani 1 1 d . . . . .
N8 N 0.9910(4) 0.7485(3) 0.8997(2) 0.0301(13) Uani 1 1 d . . . . .
N9 N 0.6722(5) 0.8384(3) 0.8741(2) 0.0308(12) Uani 1 1 d . . . . .
N10 N 0.7342(5) 0.6339(3) 0.8857(3) 0.0334(13) Uani 1 1 d . . . . .
C39 C 0.9688(7) 0.6312(4) 0.9848(3) 0.0421(19) Uani 1 1 d . . . . .
H39A H 0.943143 0.663484 1.006426 0.063 Uiso 1 1 calc R U . . .
H39B H 1.010437 0.590798 1.004733 0.063 Uiso 1 1 calc R U . . .
H39C H 0.901412 0.614264 0.969361 0.063 Uiso 1 1 calc R U . . .
C40 C 1.1959(7) 0.7079(7) 0.9658(4) 0.054(2) Uani 1 1 d . . . . .
H40A H 1.260592 0.714997 0.941995 0.081 Uiso 1 1 calc R U . . .
H40B H 1.217160 0.671454 0.994780 0.081 Uiso 1 1 calc R U . . .
H40C H 1.177874 0.752373 0.976605 0.081 Uiso 1 1 calc R U . . .
C41 C 1.1215(10) 0.6096(6) 0.9004(4) 0.059(3) Uani 1 1 d . . . . .
H41A H 1.056508 0.581942 0.892349 0.088 Uiso 1 1 calc R U . . .
H41B H 1.176833 0.578164 0.921263 0.088 Uiso 1 1 calc R U . . .
H41C H 1.159838 0.632734 0.869446 0.088 Uiso 1 1 calc R U . . .
C42 C 1.1379(9) 0.8760(6) 0.8877(5) 0.062(3) Uani 1 1 d . . . . .
H42A H 1.081045 0.904267 0.902439 0.093 Uiso 1 1 calc R U . . .
H42B H 1.184228 0.907389 0.862725 0.093 Uiso 1 1 calc R U . . .
H42C H 1.188640 0.850474 0.913975 0.093 Uiso 1 1 calc R U . . .
C43 C 1.1745(7) 0.7717(5) 0.8211(3) 0.045(2) Uani 1 1 d . . . . .
H43A H 1.231714 0.745642 0.844164 0.067 Uiso 1 1 calc R U . . .
H43B H 1.212832 0.809667 0.797698 0.067 Uiso 1 1 calc R U . . .
H43C H 1.138286 0.739367 0.802477 0.067 Uiso 1 1 calc R U . . .
C44 C 0.9599(8) 0.8615(5) 0.8098(4) 0.049(2) Uani 1 1 d . . . . .
H44A H 0.952102 0.836403 0.782160 0.074 Uiso 1 1 calc R U . . .
H44B H 0.990640 0.908824 0.797107 0.074 Uiso 1 1 calc R U . . .
H44C H 0.884080 0.865853 0.825233 0.074 Uiso 1 1 calc R U . . .
C45 C 0.6326(9) 0.8435(7) 0.7670(4) 0.060(3) Uani 1 1 d . . . . .
H45A H 0.684844 0.883926 0.761232 0.090 Uiso 1 1 calc R U . . .
H45B H 0.571163 0.851589 0.742011 0.090 Uiso 1 1 calc R U . . .
H45C H 0.676065 0.800347 0.764465 0.090 Uiso 1 1 calc R U . . .
C46 C 0.4914(8) 0.7466(6) 0.8448(4) 0.056(2) Uani 1 1 d . . . . .
H46A H 0.548368 0.707814 0.848502 0.084 Uiso 1 1 calc R U . . .
H46B H 0.438359 0.743271 0.817673 0.084 Uiso 1 1 calc R U . . .
H46C H 0.447559 0.743419 0.876039 0.084 Uiso 1 1 calc R U . . .
C47 C 0.4493(8) 0.9027(6) 0.8265(5) 0.058(3) Uani 1 1 d . . . . .
H47A H 0.418672 0.902651 0.860006 0.087 Uiso 1 1 calc R U . . .
H47B H 0.387147 0.891845 0.805132 0.087 Uiso 1 1 calc R U . . .
H47C H 0.480400 0.949419 0.812330 0.087 Uiso 1 1 calc R U . . .
C48 C 0.7231(9) 0.9928(5) 0.8357(4) 0.052(2) Uani 1 1 d . . . . .
H48A H 0.797248 0.986066 0.819546 0.078 Uiso 1 1 calc R U . . .
H48B H 0.723524 1.037683 0.847467 0.078 Uiso 1 1 calc R U . . .
H48C H 0.660410 0.993866 0.811672 0.078 Uiso 1 1 calc R U . . .
C49 C 0.8341(9) 0.9102(5) 0.9290(4) 0.051(2) Uani 1 1 d . . . . .
H49A H 0.821350 0.877224 0.960711 0.077 Uiso 1 1 calc R U . . .
H49B H 0.853077 0.956876 0.935524 0.077 Uiso 1 1 calc R U . . .
H49C H 0.898260 0.892634 0.910903 0.077 Uiso 1 1 calc R U . . .
C50 C 0.5820(10) 0.9478(5) 0.9295(4) 0.052(2) Uani 1 1 d . . . . .
H50A H 0.513489 0.961603 0.908778 0.078 Uiso 1 1 calc R U . . .
H50B H 0.608544 0.988426 0.942703 0.078 Uiso 1 1 calc R U . . .
H50C H 0.562363 0.909121 0.957199 0.078 Uiso 1 1 calc R U . . .
C51 C 0.7218(10) 0.5006(5) 0.9656(4) 0.056(3) Uani 1 1 d . . . . .
H51A H 0.747492 0.467896 0.944260 0.084 Uiso 1 1 calc R U . . .
H51B H 0.668418 0.476332 0.991121 0.084 Uiso 1 1 calc R U . . .
H51C H 0.788934 0.516589 0.981730 0.084 Uiso 1 1 calc R U . . .
C52 C 0.5219(9) 0.5421(6) 0.8962(4) 0.052(2) Uani 1 1 d . . . . .
H52A H 0.471976 0.580629 0.878970 0.077 Uiso 1 1 calc R U . . .
H52B H 0.477041 0.511073 0.922019 0.077 Uiso 1 1 calc R U . . .
H52C H 0.552175 0.514742 0.872161 0.077 Uiso 1 1 calc R U . . .
C53 C 0.5797(9) 0.6323(6) 0.9707(4) 0.053(2) Uani 1 1 d . . . . .
H53A H 0.641314 0.652478 0.987676 0.079 Uiso 1 1 calc R U . . .
H53B H 0.532591 0.601049 0.995500 0.079 Uiso 1 1 calc R U . . .
H53C H 0.530875 0.670535 0.952346 0.079 Uiso 1 1 calc R U . . .
C54 C 0.8854(7) 0.6777(5) 0.7959(4) 0.046(2) Uani 1 1 d . . . . .
H54A H 0.845822 0.723272 0.784329 0.068 Uiso 1 1 calc R U . . .
H54B H 0.917171 0.660277 0.767186 0.068 Uiso 1 1 calc R U . . .
H54C H 0.948355 0.683918 0.818380 0.068 Uiso 1 1 calc R U . . .
C55 C 0.6617(10) 0.6133(9) 0.7823(4) 0.083(5) Uani 1 1 d . . . . .
H55A H 0.622890 0.567500 0.788461 0.124 Uiso 1 1 calc R U . . .
H55B H 0.696021 0.622111 0.748787 0.124 Uiso 1 1 calc R U . . .
H55C H 0.605364 0.650886 0.784889 0.124 Uiso 1 1 calc R U . . .
C56 C 0.8506(13) 0.5233(6) 0.8380(6) 0.077(4) Uani 1 1 d . . . . .
H56A H 0.901832 0.516093 0.866988 0.116 Uiso 1 1 calc R U . . .
H56B H 0.895947 0.520407 0.807986 0.116 Uiso 1 1 calc R U . . .
H56C H 0.791582 0.486583 0.843084 0.116 Uiso 1 1 calc R U . . .
C57 C 0.6906(8) 0.6509(4) 1.2240(3) 0.0392(17) Uani 1 1 d . . . . .
H57A H 0.714753 0.691400 1.238618 0.047 Uiso 1 1 calc R U . . .
H57B H 0.605708 0.654783 1.219680 0.047 Uiso 1 1 calc R U . . .
C58 C 0.7170(13) 0.5839(5) 1.2611(4) 0.066(3) Uani 1 1 d . . . . .
H58A H 0.676265 0.585161 1.292559 0.099 Uiso 1 1 calc R U . . .
H58B H 0.800402 0.579955 1.267144 0.099 Uiso 1 1 calc R U . . .
H58C H 0.691358 0.543044 1.247912 0.099 Uiso 1 1 calc R U . . .
C59 C 0.7190(7) 0.5751(4) 1.1447(3) 0.0352(16) Uani 1 1 d . . . . .
H59A H 0.752824 0.536019 1.169701 0.042 Uiso 1 1 calc R U . . .
H59B H 0.633898 0.570436 1.146482 0.042 Uiso 1 1 calc R U . . .
C60 C 0.7604(8) 0.5676(4) 1.0928(3) 0.0408(18) Uani 1 1 d . . . . .
H60A H 0.844758 0.562319 1.092729 0.061 Uiso 1 1 calc R U . . .
H60B H 0.737414 0.609829 1.068411 0.061 Uiso 1 1 calc R U . . .
H60C H 0.725509 0.525719 1.083973 0.061 Uiso 1 1 calc R U . . .
C61 C 0.9130(7) 0.6426(4) 1.1770(3) 0.0400(18) Uani 1 1 d . . . . .
H61A H 0.932829 0.662736 1.206426 0.048 Uiso 1 1 calc R U . . .
H61B H 0.928093 0.590905 1.185191 0.048 Uiso 1 1 calc R U . . .
C62 C 0.9872(6) 0.6764(5) 1.1321(3) 0.0393(18) Uani 1 1 d . . . . .
H62A H 0.980734 0.649812 1.104792 0.047 Uiso 1 1 calc R U . . .
H62B H 1.069384 0.676985 1.141758 0.047 Uiso 1 1 calc R U . . .
C63 C 0.9974(6) 0.8117(5) 1.1580(3) 0.0367(17) Uani 1 1 d . . . . .
H63A H 0.971367 0.861858 1.150581 0.044 Uiso 1 1 calc R U . . .
H63B H 0.966668 0.790462 1.191401 0.044 Uiso 1 1 calc R U . . .
C64 C 1.1295(8) 0.8106(6) 1.1613(4) 0.050(2) Uani 1 1 d . . . . .
H64A H 1.152885 0.829106 1.190583 0.075 Uiso 1 1 calc R U . . .
H64B H 1.161799 0.840124 1.131094 0.075 Uiso 1 1 calc R U . . .
H64C H 1.158420 0.761877 1.164325 0.075 Uiso 1 1 calc R U . . .
C65 C 1.0167(6) 0.8005(5) 1.0556(3) 0.0406(19) Uani 1 1 d . . . . .
H65A H 1.096440 0.781284 1.061061 0.049 Uiso 1 1 calc R U . . .
H65B H 0.983967 0.781612 1.027604 0.049 Uiso 1 1 calc R U . . .
C66 C 1.0228(8) 0.8798(6) 1.0402(3) 0.050(2) Uani 1 1 d . . . . .
H66A H 1.056055 0.899382 1.067309 0.075 Uiso 1 1 calc R U . . .
H66B H 0.944856 0.899546 1.032868 0.075 Uiso 1 1 calc R U . . .
H66C H 1.071505 0.892132 1.010285 0.075 Uiso 1 1 calc R U . . .
C67 C 0.4918(7) 0.7960(6) 1.0383(3) 0.048(2) Uani 1 1 d . . . . .
H67A H 0.550477 0.830256 1.022483 0.058 Uiso 1 1 calc R U . . .
H67B H 0.487883 0.758910 1.017949 0.058 Uiso 1 1 calc R U . . .
C68 C 0.3752(7) 0.8349(5) 1.0338(4) 0.048(2) Uani 1 1 d . . . . .
H68A H 0.313379 0.800761 1.044116 0.073 Uiso 1 1 calc R U . . .
H68B H 0.363120 0.858839 0.999123 0.073 Uiso 1 1 calc R U . . .
H68C H 0.374213 0.869906 1.055393 0.073 Uiso 1 1 calc R U . . .
C69 C 0.4702(8) 0.6674(5) 1.1122(4) 0.047(2) Uani 1 1 d . . . . .
H69A H 0.502461 0.638459 1.089082 0.057 Uiso 1 1 calc R U . . .
H69B H 0.489685 0.642543 1.146500 0.057 Uiso 1 1 calc R U . . .
C70 C 0.3410(10) 0.6680(7) 1.1076(6) 0.075(4) Uani 1 1 d . . . . .
H70A H 0.309303 0.627204 1.130612 0.112 Uiso 1 1 calc R U . . .
H70B H 0.320339 0.665493 1.073261 0.112 Uiso 1 1 calc R U . . .
H70C H 0.309134 0.711792 1.115708 0.112 Uiso 1 1 calc R U . . .
C71 C 0.4775(6) 0.8032(5) 1.1432(3) 0.0386(17) Uani 1 1 d . . . . .
H71A H 0.395049 0.812421 1.134623 0.046 Uiso 1 1 calc R U . . .
H71B H 0.482474 0.776149 1.177955 0.046 Uiso 1 1 calc R U . . .
C72 C 0.5422(7) 0.8725(4) 1.1379(3) 0.0352(16) Uani 1 1 d . . . . .
H72A H 0.522463 0.895893 1.166070 0.042 Uiso 1 1 calc R U . . .
H72B H 0.519620 0.904790 1.106444 0.042 Uiso 1 1 calc R U . . .
C73 C 0.7516(7) 0.9418(4) 1.1077(3) 0.0333(15) Uani 1 1 d . . . . .
H73A H 0.716348 0.977342 1.125150 0.040 Uiso 1 1 calc R U . . .
H73B H 0.836465 0.943029 1.111869 0.040 Uiso 1 1 calc R U . . .
C74 C 0.7235(8) 0.9619(4) 1.0527(3) 0.0412(18) Uani 1 1 d . . . . .
H74A H 0.639822 0.968956 1.048581 0.062 Uiso 1 1 calc R U . . .
H74B H 0.749583 0.923990 1.035865 0.062 Uiso 1 1 calc R U . . .
H74C H 0.762926 1.005856 1.038040 0.062 Uiso 1 1 calc R U . . .
C75 C 0.7285(6) 0.8484(4) 1.2047(3) 0.0306(14) Uani 1 1 d . . . . .
H75A H 0.667236 0.819616 1.223983 0.037 Uiso 1 1 calc R U . . .
H75B H 0.802670 0.822495 1.212790 0.037 Uiso 1 1 calc R U . . .
C76 C 0.7349(8) 0.9178(5) 1.2230(3) 0.0437(18) Uani 1 1 d . . . . .
H76A H 0.742004 0.907937 1.259406 0.066 Uiso 1 1 calc R U . . .
H76B H 0.664446 0.945911 1.213347 0.066 Uiso 1 1 calc R U . . .
H76C H 0.802264 0.944280 1.207996 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ce1 Si1 3.435(2) . ?
Ce1 Si6 3.4284(17) . ?
Ce1 N1 2.563(6) . ?
Ce1 N5 2.395(6) . ?
Ce1 N6 2.375(5) . ?
Ce1 N7 2.355(5) . ?
Fe1 P1 2.2377(18) . ?
Fe1 P2 2.2173(19) . ?
Fe1 P3 2.2332(17) . ?
Fe1 P4 2.2043(19) . ?
Fe1 N2 1.740(6) . ?
P1 C20 1.849(9) . ?
P1 C21 1.871(10) . ?
P1 C23 1.824(8) . ?
P2 C24 1.844(7) . ?
P2 C25 1.846(8) . ?
P2 C27 1.862(8) . ?
P3 C29 1.841(7) . ?
P3 C31 1.853(7) . ?
P3 C33 1.834(7) . ?
P4 C34 1.851(8) . ?
P4 C35 1.868(8) . ?
P4 C37 1.877(7) . ?
Si1 N5 1.715(6) . ?
Si1 C1 1.871(10) . ?
Si1 C2 1.872(11) . ?
Si1 C3 1.875(9) . ?
Si2 N5 1.725(7) . ?
Si2 C4 1.911(13) . ?
Si2 C5 1.888(10) . ?
Si2 C6 1.846(11) . ?
Si3 N6 1.721(6) . ?
Si3 C7 1.852(10) . ?
Si3 C8 1.891(9) . ?
Si3 C9 1.877(9) . ?
Si4 N6 1.719(6) . ?
Si4 C10 1.906(9) . ?
Si4 C11 1.883(7) . ?
Si4 C12 1.889(9) . ?
Si5 N7 1.734(6) . ?
Si5 C13 1.880(8) . ?
Si5 C14 1.859(8) . ?
Si5 C15 1.872(9) . ?
Si6 N7 1.700(5) . ?
Si6 C16 1.870(9) . ?
Si6 C17 1.876(8) . ?
Si6 C18 1.875(8) . ?
N1 N2 1.127(9) . ?
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 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.533(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.514(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.538(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.524(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.503(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.523(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.537(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.523(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.521(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.513(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Ce2 Si7 3.4271(19) . ?
Ce2 Si10 3.492(2) . ?
Ce2 Si11 3.474(2) . ?
Ce2 N3 2.524(6) . ?
Ce2 N8 2.365(5) . ?
Ce2 N9 2.378(6) . ?
Ce2 N10 2.389(7) . ?
Fe2 P5 2.2109(19) . ?
Fe2 P6 2.2332(17) . ?
Fe2 P7 2.2305(18) . ?
Fe2 P8 2.2008(19) . ?
Fe2 N4 1.735(6) . ?
P5 C57 1.855(8) . ?
P5 C59 1.850(7) . ?
P5 C61 1.861(8) . ?
P6 C62 1.838(9) . ?
P6 C63 1.831(8) . ?
P6 C65 1.856(8) . ?
P7 C67 1.842(9) . ?
P7 C69 1.864(9) . ?
P7 C71 1.830(9) . ?
P8 C72 1.857(8) . ?
P8 C73 1.846(7) . ?
P8 C75 1.858(7) . ?
Si7 N8 1.721(7) . ?
Si7 C39 1.867(9) . ?
Si7 C40 1.866(9) . ?
Si7 C41 1.884(10) . ?
Si8 N8 1.708(7) . ?
Si8 C42 1.874(10) . ?
Si8 C43 1.876(9) . ?
Si8 C44 1.869(10) . ?
Si9 N9 1.727(7) . ?
Si9 C45 1.850(10) . ?
Si9 C46 1.880(10) . ?
Si9 C47 1.885(10) . ?
Si10 N9 1.705(7) . ?
Si10 C48 1.891(9) . ?
Si10 C49 1.868(10) . ?
Si10 C50 1.883(10) . ?
Si11 N10 1.707(6) . ?
Si11 C51 1.903(10) . ?
Si11 C52 1.877(9) . ?
Si11 C53 1.879(11) . ?
Si12 N10 1.726(7) . ?
Si12 C54 1.885(9) . ?
Si12 C55 1.895(12) . ?
Si12 C56 1.859(13) . ?
N3 N4 1.133(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.505(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.527(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.532(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.532(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.506(14) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.527(11) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.500(15) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.523(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.514(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.521(11) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

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
Si6 Ce1 Si1 99.44(5) . . ?
N1 Ce1 Si1 96.55(15) . . ?
N1 Ce1 Si6 90.45(14) . . ?
N5 Ce1 Si1 27.50(16) . . ?
N5 Ce1 Si6 91.26(15) . . ?
N5 Ce1 N1 123.1(2) . . ?
N6 Ce1 Si1 112.06(14) . . ?
N6 Ce1 Si6 146.00(14) . . ?
N6 Ce1 N1 98.1(2) . . ?
N6 Ce1 N5 110.7(2) . . ?
N7 Ce1 Si1 120.46(14) . . ?
N7 Ce1 Si6 26.84(13) . . ?
N7 Ce1 N1 103.15(18) . . ?
N7 Ce1 N5 103.25(19) . . ?
N7 Ce1 N6 119.65(19) . . ?
P2 Fe1 P1 83.28(7) . . ?
P2 Fe1 P3 94.46(7) . . ?
P3 Fe1 P1 176.53(9) . . ?
P4 Fe1 P1 93.92(8) . . ?
P4 Fe1 P2 114.98(8) . . ?
P4 Fe1 P3 84.63(7) . . ?
N2 Fe1 P1 92.43(19) . . ?
N2 Fe1 P2 123.4(2) . . ?
N2 Fe1 P3 91.01(19) . . ?
N2 Fe1 P4 121.7(2) . . ?
C20 P1 Fe1 111.0(3) . . ?
C20 P1 C21 103.9(5) . . ?
C21 P1 Fe1 127.8(3) . . ?
C23 P1 Fe1 110.5(3) . . ?
C23 P1 C20 102.9(4) . . ?
C23 P1 C21 97.6(4) . . ?
C24 P2 Fe1 112.2(3) . . ?
C24 P2 C25 99.0(4) . . ?
C24 P2 C27 99.5(4) . . ?
C25 P2 Fe1 120.3(3) . . ?
C25 P2 C27 103.1(4) . . ?
C27 P2 Fe1 119.0(2) . . ?
C29 P3 Fe1 119.3(2) . . ?
C29 P3 C31 102.0(3) . . ?
C31 P3 Fe1 122.5(2) . . ?
C33 P3 Fe1 108.3(2) . . ?
C33 P3 C29 101.7(3) . . ?
C33 P3 C31 99.5(3) . . ?
C34 P4 Fe1 111.0(3) . . ?
C34 P4 C35 101.3(4) . . ?
C34 P4 C37 99.6(4) . . ?
C35 P4 Fe1 121.4(3) . . ?
C35 P4 C37 101.1(3) . . ?
C37 P4 Fe1 119.0(3) . . ?
N5 Si1 Ce1 40.2(2) . . ?
N5 Si1 C1 108.0(4) . . ?
N5 Si1 C2 114.3(5) . . ?
N5 Si1 C3 116.2(4) . . ?
C1 Si1 Ce1 69.1(3) . . ?
C1 Si1 C2 106.2(6) . . ?
C1 Si1 C3 105.9(5) . . ?
C2 Si1 Ce1 117.0(4) . . ?
C2 Si1 C3 105.5(5) . . ?
C3 Si1 Ce1 137.1(4) . . ?
N5 Si2 C4 112.4(5) . . ?
N5 Si2 C5 114.5(4) . . ?
N5 Si2 C6 110.9(4) . . ?
C5 Si2 C4 106.2(6) . . ?
C6 Si2 C4 107.2(6) . . ?
C6 Si2 C5 105.1(5) . . ?
N6 Si3 C7 111.9(4) . . ?
N6 Si3 C8 114.7(4) . . ?
N6 Si3 C9 110.9(4) . . ?
C7 Si3 C8 104.3(5) . . ?
C7 Si3 C9 106.9(5) . . ?
C9 Si3 C8 107.7(5) . . ?
N6 Si4 C10 113.9(4) . . ?
N6 Si4 C11 109.4(3) . . ?
N6 Si4 C12 114.0(4) . . ?
C11 Si4 C10 106.7(4) . . ?
C11 Si4 C12 105.7(4) . . ?
C12 Si4 C10 106.6(4) . . ?
N7 Si5 C13 110.6(3) . . ?
N7 Si5 C14 113.3(3) . . ?
N7 Si5 C15 114.0(3) . . ?
C14 Si5 C13 105.6(4) . . ?
C14 Si5 C15 104.9(4) . . ?
C15 Si5 C13 107.8(4) . . ?
N7 Si6 Ce1 38.71(17) . . ?
N7 Si6 C16 114.0(4) . . ?
N7 Si6 C17 109.7(3) . . ?
N7 Si6 C18 114.5(3) . . ?
C16 Si6 Ce1 135.8(3) . . ?
C16 Si6 C17 107.1(4) . . ?
C16 Si6 C18 106.6(4) . . ?
C17 Si6 Ce1 72.1(2) . . ?
C18 Si6 Ce1 116.6(3) . . ?
C18 Si6 C17 104.2(4) . . ?
N2 N1 Ce1 177.7(6) . . ?
N1 N2 Fe1 178.5(6) . . ?
Si1 N5 Ce1 112.4(3) . . ?
Si1 N5 Si2 120.6(4) . . ?
Si2 N5 Ce1 127.0(3) . . ?
Si3 N6 Ce1 123.7(3) . . ?
Si4 N6 Ce1 117.2(3) . . ?
Si4 N6 Si3 118.9(3) . . ?
Si5 N7 Ce1 125.6(3) . . ?
Si6 N7 Ce1 114.5(3) . . ?
Si6 N7 Si5 119.8(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 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
P1 C20 H20A 108.0 . . ?
P1 C20 H20B 108.0 . . ?
C19 C20 P1 117.1(8) . . ?
C19 C20 H20A 108.0 . . ?
C19 C20 H20B 108.0 . . ?
H20A C20 H20B 107.3 . . ?
P1 C21 H21A 108.6 . . ?
P1 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 P1 114.8(7) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
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 110.3 . . ?
P1 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 P1 107.2(5) . . ?
C24 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
P2 C24 H24A 110.3 . . ?
P2 C24 H24B 110.3 . . ?
C23 C24 P2 107.1(5) . . ?
C23 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
H24A C24 H24B 108.5 . . ?
P2 C25 H25A 108.9 . . ?
P2 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 P2 113.3(6) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
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 107.6 . . ?
P2 C27 H27B 107.6 . . ?
H27A C27 H27B 107.1 . . ?
C28 C27 P2 118.7(6) . . ?
C28 C27 H27A 107.6 . . ?
C28 C27 H27B 107.6 . . ?
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 108.5 . . ?
P3 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 P3 115.0(6) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
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 108.0 . . ?
P3 C31 H31B 108.0 . . ?
H31A C31 H31B 107.3 . . ?
C32 C31 P3 117.1(6) . . ?
C32 C31 H31A 108.0 . . ?
C32 C31 H31B 108.0 . . ?
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 110.3 . . ?
P3 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
C34 C33 P3 107.0(5) . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
P4 C34 H34A 109.6 . . ?
P4 C34 H34B 109.6 . . ?
C33 C34 P4 110.1(5) . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.2 . . ?
P4 C35 H35A 107.9 . . ?
P4 C35 H35B 107.9 . . ?
H35A C35 H35B 107.2 . . ?
C36 C35 P4 117.8(6) . . ?
C36 C35 H35A 107.9 . . ?
C36 C35 H35B 107.9 . . ?
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 . . ?
P4 C37 H37A 109.3 . . ?
P4 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 P4 111.6(5) . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si7 Ce2 Si10 125.50(5) . . ?
Si7 Ce2 Si11 100.01(6) . . ?
Si11 Ce2 Si10 134.33(6) . . ?
N3 Ce2 Si7 90.96(15) . . ?
N3 Ce2 Si10 81.88(17) . . ?
N3 Ce2 Si11 94.93(16) . . ?
N8 Ce2 Si7 27.53(17) . . ?
N8 Ce2 Si10 102.36(17) . . ?
N8 Ce2 Si11 122.47(17) . . ?
N8 Ce2 N3 103.2(2) . . ?
N8 Ce2 N9 117.6(2) . . ?
N8 Ce2 N10 106.0(2) . . ?
N9 Ce2 Si7 144.77(15) . . ?
N9 Ce2 Si10 25.88(17) . . ?
N9 Ce2 Si11 112.86(16) . . ?
N9 Ce2 N3 98.2(2) . . ?
N9 Ce2 N10 111.7(2) . . ?
N10 Ce2 Si7 92.00(16) . . ?
N10 Ce2 Si10 137.58(16) . . ?
N10 Ce2 Si11 26.43(16) . . ?
N10 Ce2 N3 120.5(2) . . ?
P5 Fe2 P6 84.67(7) . . ?
P5 Fe2 P7 94.91(7) . . ?
P7 Fe2 P6 177.72(9) . . ?
P8 Fe2 P5 113.74(8) . . ?
P8 Fe2 P6 94.33(7) . . ?
P8 Fe2 P7 83.78(8) . . ?
N4 Fe2 P5 119.0(2) . . ?
N4 Fe2 P6 91.18(19) . . ?
N4 Fe2 P7 90.98(19) . . ?
N4 Fe2 P8 127.3(2) . . ?
C57 P5 Fe2 121.3(3) . . ?
C57 P5 C61 101.7(4) . . ?
C59 P5 Fe2 119.5(3) . . ?
C59 P5 C57 100.8(4) . . ?
C59 P5 C61 100.0(4) . . ?
C61 P5 Fe2 110.2(3) . . ?
C62 P6 Fe2 107.2(3) . . ?
C62 P6 C65 102.1(4) . . ?
C63 P6 Fe2 123.2(3) . . ?
C63 P6 C62 101.3(4) . . ?
C63 P6 C65 101.5(4) . . ?
C65 P6 Fe2 118.4(3) . . ?
C67 P7 Fe2 112.4(3) . . ?
C67 P7 C69 102.2(5) . . ?
C69 P7 Fe2 122.1(3) . . ?
C71 P7 Fe2 110.2(3) . . ?
C71 P7 C67 104.4(4) . . ?
C71 P7 C69 103.8(4) . . ?
C72 P8 Fe2 111.7(3) . . ?
C72 P8 C75 98.4(4) . . ?
C73 P8 Fe2 121.5(3) . . ?
C73 P8 C72 99.3(4) . . ?
C73 P8 C75 103.4(3) . . ?
C75 P8 Fe2 118.6(2) . . ?
N8 Si7 Ce2 39.42(19) . . ?
N8 Si7 C39 108.8(3) . . ?
N8 Si7 C40 112.9(4) . . ?
N8 Si7 C41 115.4(4) . . ?
C39 Si7 Ce2 70.6(3) . . ?
C39 Si7 C41 105.4(5) . . ?
C40 Si7 Ce2 135.9(4) . . ?
C40 Si7 C39 108.3(4) . . ?
C40 Si7 C41 105.7(5) . . ?
C41 Si7 Ce2 117.3(4) . . ?
N8 Si8 C42 112.1(4) . . ?
N8 Si8 C43 112.6(4) . . ?
N8 Si8 C44 112.0(3) . . ?
C42 Si8 C43 105.8(5) . . ?
C44 Si8 C42 108.1(5) . . ?
C44 Si8 C43 105.8(4) . . ?
N9 Si9 C45 111.0(4) . . ?
N9 Si9 C46 111.0(4) . . ?
N9 Si9 C47 114.2(4) . . ?
C45 Si9 C46 108.4(6) . . ?
C45 Si9 C47 107.1(5) . . ?
C46 Si9 C47 104.8(5) . . ?
N9 Si10 Ce2 37.5(2) . . ?
N9 Si10 C48 114.1(4) . . ?
N9 Si10 C49 110.4(4) . . ?
N9 Si10 C50 113.2(4) . . ?
C48 Si10 Ce2 131.8(3) . . ?
C49 Si10 Ce2 73.2(3) . . ?
C49 Si10 C48 106.6(5) . . ?
C49 Si10 C50 106.0(5) . . ?
C50 Si10 Ce2 120.6(3) . . ?
C50 Si10 C48 106.0(4) . . ?
N10 Si11 Ce2 38.5(2) . . ?
N10 Si11 C51 114.1(4) . . ?
N10 Si11 C52 115.3(4) . . ?
N10 Si11 C53 108.7(4) . . ?
C51 Si11 Ce2 115.8(3) . . ?
C52 Si11 Ce2 138.0(3) . . ?
C52 Si11 C51 105.1(5) . . ?
C52 Si11 C53 106.6(5) . . ?
C53 Si11 Ce2 71.8(3) . . ?
C53 Si11 C51 106.4(5) . . ?
N10 Si12 C54 111.7(4) . . ?
N10 Si12 C55 115.0(5) . . ?
N10 Si12 C56 113.9(5) . . ?
C54 Si12 C55 102.4(5) . . ?
C56 Si12 C54 106.7(5) . . ?
C56 Si12 C55 106.1(7) . . ?
N4 N3 Ce2 178.3(6) . . ?
N3 N4 Fe2 177.8(6) . . ?
Si7 N8 Ce2 113.0(3) . . ?
Si8 N8 Ce2 126.2(3) . . ?
Si8 N8 Si7 120.6(3) . . ?
Si9 N9 Ce2 123.3(3) . . ?
Si10 N9 Ce2 116.6(3) . . ?
Si10 N9 Si9 120.0(4) . . ?
Si11 N10 Ce2 115.0(4) . . ?
Si11 N10 Si12 121.3(4) . . ?
Si12 N10 Ce2 123.7(3) . . ?
Si7 C39 H39A 109.5 . . ?
Si7 C39 H39B 109.5 . . ?
Si7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si7 C40 H40A 109.5 . . ?
Si7 C40 H40B 109.5 . . ?
Si7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si7 C41 H41A 109.5 . . ?
Si7 C41 H41B 109.5 . . ?
Si7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si8 C42 H42A 109.5 . . ?
Si8 C42 H42B 109.5 . . ?
Si8 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si8 C43 H43A 109.5 . . ?
Si8 C43 H43B 109.5 . . ?
Si8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si8 C44 H44A 109.5 . . ?
Si8 C44 H44B 109.5 . . ?
Si8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si9 C45 H45A 109.5 . . ?
Si9 C45 H45B 109.5 . . ?
Si9 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si9 C46 H46A 109.5 . . ?
Si9 C46 H46B 109.5 . . ?
Si9 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si9 C47 H47A 109.5 . . ?
Si9 C47 H47B 109.5 . . ?
Si9 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si10 C48 H48A 109.5 . . ?
Si10 C48 H48B 109.5 . . ?
Si10 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si10 C49 H49A 109.5 . . ?
Si10 C49 H49B 109.5 . . ?
Si10 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si10 C50 H50A 109.5 . . ?
Si10 C50 H50B 109.5 . . ?
Si10 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si11 C51 H51A 109.5 . . ?
Si11 C51 H51B 109.5 . . ?
Si11 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si11 C52 H52A 109.5 . . ?
Si11 C52 H52B 109.5 . . ?
Si11 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si11 C53 H53A 109.5 . . ?
Si11 C53 H53B 109.5 . . ?
Si11 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si12 C54 H54A 109.5 . . ?
Si12 C54 H54B 109.5 . . ?
Si12 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si12 C55 H55A 109.5 . . ?
Si12 C55 H55B 109.5 . . ?
Si12 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si12 C56 H56A 109.5 . . ?
Si12 C56 H56B 109.5 . . ?
Si12 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
P5 C57 H57A 108.0 . . ?
P5 C57 H57B 108.0 . . ?
H57A C57 H57B 107.2 . . ?
C58 C57 P5 117.3(7) . . ?
C58 C57 H57A 108.0 . . ?
C58 C57 H57B 108.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
P5 C59 H59A 108.9 . . ?
P5 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C60 C59 P5 113.5(5) . . ?
C60 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
P5 C61 H61A 109.9 . . ?
P5 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 P5 108.9(5) . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
P6 C62 H62A 110.6 . . ?
P6 C62 H62B 110.6 . . ?
C61 C62 P6 105.5(5) . . ?
C61 C62 H62A 110.6 . . ?
C61 C62 H62B 110.6 . . ?
H62A C62 H62B 108.8 . . ?
P6 C63 H63A 107.7 . . ?
P6 C63 H63B 107.7 . . ?
H63A C63 H63B 107.1 . . ?
C64 C63 P6 118.4(7) . . ?
C64 C63 H63A 107.7 . . ?
C64 C63 H63B 107.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
P6 C65 H65A 108.4 . . ?
P6 C65 H65B 108.4 . . ?
H65A C65 H65B 107.4 . . ?
C66 C65 P6 115.6(6) . . ?
C66 C65 H65A 108.4 . . ?
C66 C65 H65B 108.4 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
P7 C67 H67A 107.3 . . ?
P7 C67 H67B 107.3 . . ?
H67A C67 H67B 106.9 . . ?
C68 C67 P7 120.0(7) . . ?
C68 C67 H67A 107.3 . . ?
C68 C67 H67B 107.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
P7 C69 H69A 107.6 . . ?
P7 C69 H69B 107.6 . . ?
H69A C69 H69B 107.1 . . ?
C70 C69 P7 118.7(9) . . ?
C70 C69 H69A 107.6 . . ?
C70 C69 H69B 107.6 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
P7 C71 H71A 110.4 . . ?
P7 C71 H71B 110.4 . . ?
H71A C71 H71B 108.6 . . ?
C72 C71 P7 106.5(5) . . ?
C72 C71 H71A 110.4 . . ?
C72 C71 H71B 110.4 . . ?
P8 C72 H72A 110.0 . . ?
P8 C72 H72B 110.0 . . ?
C71 C72 P8 108.7(5) . . ?
C71 C72 H72A 110.0 . . ?
C71 C72 H72B 110.0 . . ?
H72A C72 H72B 108.3 . . ?
P8 C73 H73A 108.9 . . ?
P8 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C74 C73 P8 113.3(5) . . ?
C74 C73 H73A 108.9 . . ?
C74 C73 H73B 108.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
P8 C75 H75A 107.9 . . ?
P8 C75 H75B 107.9 . . ?
H75A C75 H75B 107.2 . . ?
C76 C75 P8 117.6(6) . . ?
C76 C75 H75A 107.9 . . ?
C76 C75 H75B 107.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

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
Ce1 Si1 N5 Si2 -177.3(6) . . . . ?
Ce1 Si6 N7 Si5 -176.6(5) . . . . ?
Fe1 P1 C20 C19 -167.9(7) . . . . ?
Fe1 P1 C21 C22 -77.4(9) . . . . ?
Fe1 P1 C23 C24 42.6(6) . . . . ?
Fe1 P2 C24 C23 33.9(7) . . . . ?
Fe1 P2 C25 C26 55.5(7) . . . . ?
Fe1 P2 C27 C28 168.3(5) . . . . ?
Fe1 P3 C29 C30 78.1(6) . . . . ?
Fe1 P3 C31 C32 -177.6(5) . . . . ?
Fe1 P3 C33 C34 -45.9(6) . . . . ?
Fe1 P4 C34 C33 -24.5(6) . . . . ?
Fe1 P4 C35 C36 -174.8(6) . . . . ?
Fe1 P4 C37 C38 49.6(7) . . . . ?
P1 C23 C24 P2 -46.2(7) . . . . ?
P3 C33 C34 P4 43.3(6) . . . . ?
C1 Si1 N5 Ce1 14.4(5) . . . . ?
C1 Si1 N5 Si2 -163.0(5) . . . . ?
C2 Si1 N5 Ce1 -103.6(5) . . . . ?
C2 Si1 N5 Si2 79.0(6) . . . . ?
C3 Si1 N5 Ce1 133.1(4) . . . . ?
C3 Si1 N5 Si2 -44.2(6) . . . . ?
C4 Si2 N5 Ce1 131.3(6) . . . . ?
C4 Si2 N5 Si1 -51.7(7) . . . . ?
C5 Si2 N5 Ce1 -107.3(5) . . . . ?
C5 Si2 N5 Si1 69.6(6) . . . . ?
C6 Si2 N5 Ce1 11.3(6) . . . . ?
C6 Si2 N5 Si1 -171.7(5) . . . . ?
C7 Si3 N6 Ce1 40.1(5) . . . . ?
C7 Si3 N6 Si4 -144.9(5) . . . . ?
C8 Si3 N6 Ce1 158.6(5) . . . . ?
C8 Si3 N6 Si4 -26.4(6) . . . . ?
C9 Si3 N6 Ce1 -79.2(5) . . . . ?
C9 Si3 N6 Si4 95.9(5) . . . . ?
C10 Si4 N6 Ce1 124.4(4) . . . . ?
C10 Si4 N6 Si3 -50.9(5) . . . . ?
C11 Si4 N6 Ce1 5.0(4) . . . . ?
C11 Si4 N6 Si3 -170.3(4) . . . . ?
C12 Si4 N6 Ce1 -113.0(4) . . . . ?
C12 Si4 N6 Si3 71.6(5) . . . . ?
C13 Si5 N7 Ce1 -13.7(5) . . . . ?
C13 Si5 N7 Si6 162.4(4) . . . . ?
C14 Si5 N7 Ce1 -132.2(4) . . . . ?
C14 Si5 N7 Si6 44.0(5) . . . . ?
C15 Si5 N7 Ce1 108.0(4) . . . . ?
C15 Si5 N7 Si6 -75.9(5) . . . . ?
C16 Si6 N7 Ce1 -134.3(3) . . . . ?
C16 Si6 N7 Si5 49.1(5) . . . . ?
C17 Si6 N7 Ce1 -14.2(4) . . . . ?
C17 Si6 N7 Si5 169.2(4) . . . . ?
C18 Si6 N7 Ce1 102.5(4) . . . . ?
C18 Si6 N7 Si5 -74.0(5) . . . . ?
C20 P1 C21 C22 53.9(8) . . . . ?
C20 P1 C23 C24 -75.9(6) . . . . ?
C21 P1 C20 C19 51.6(9) . . . . ?
C21 P1 C23 C24 177.9(6) . . . . ?
C23 P1 C20 C19 -49.7(9) . . . . ?
C23 P1 C21 C22 159.2(8) . . . . ?
C24 P2 C25 C26 -67.0(7) . . . . ?
C24 P2 C27 C28 -69.6(7) . . . . ?
C25 P2 C24 C23 162.1(6) . . . . ?
C25 P2 C27 C28 32.0(7) . . . . ?
C27 P2 C24 C23 -92.9(6) . . . . ?
C27 P2 C25 C26 -169.0(6) . . . . ?
C29 P3 C31 C32 -40.8(7) . . . . ?
C29 P3 C33 C34 -172.4(5) . . . . ?
C31 P3 C29 C30 -60.5(6) . . . . ?
C31 P3 C33 C34 83.1(5) . . . . ?
C33 P3 C29 C30 -163.0(6) . . . . ?
C33 P3 C31 C32 63.4(7) . . . . ?
C34 P4 C35 C36 -51.5(8) . . . . ?
C34 P4 C37 C38 -71.0(7) . . . . ?
C35 P4 C34 C33 -154.7(5) . . . . ?
C35 P4 C37 C38 -174.7(6) . . . . ?
C37 P4 C34 C33 101.8(6) . . . . ?
C37 P4 C35 C36 50.8(8) . . . . ?
Ce2 Si7 N8 Si8 -175.0(7) . . . . ?
Ce2 Si10 N9 Si9 -177.4(6) . . . . ?
Ce2 Si11 N10 Si12 -179.9(7) . . . . ?
Fe2 P5 C57 C58 -174.8(7) . . . . ?
Fe2 P5 C59 C60 42.6(7) . . . . ?
Fe2 P5 C61 C62 -27.4(6) . . . . ?
Fe2 P6 C62 C61 -50.5(6) . . . . ?
Fe2 P6 C63 C64 177.3(6) . . . . ?
Fe2 P6 C65 C66 83.5(6) . . . . ?
Fe2 P7 C67 C68 -145.2(7) . . . . ?
Fe2 P7 C69 C70 -179.2(9) . . . . ?
Fe2 P7 C71 C72 43.8(6) . . . . ?
Fe2 P8 C72 C71 30.4(6) . . . . ?
Fe2 P8 C73 C74 50.9(7) . . . . ?
Fe2 P8 C75 C76 162.7(5) . . . . ?
P5 C61 C62 P6 47.9(7) . . . . ?
P7 C71 C72 P8 -44.9(7) . . . . ?
C39 Si7 N8 Ce2 -15.3(5) . . . . ?
C39 Si7 N8 Si8 169.7(5) . . . . ?
C40 Si7 N8 Ce2 -135.5(4) . . . . ?
C40 Si7 N8 Si8 49.5(6) . . . . ?
C41 Si7 N8 Ce2 102.8(5) . . . . ?
C41 Si7 N8 Si8 -72.1(6) . . . . ?
C42 Si8 N8 Ce2 108.2(6) . . . . ?
C42 Si8 N8 Si7 -77.6(6) . . . . ?
C43 Si8 N8 Ce2 -132.7(4) . . . . ?
C43 Si8 N8 Si7 41.6(6) . . . . ?
C44 Si8 N8 Ce2 -13.6(6) . . . . ?
C44 Si8 N8 Si7 160.7(5) . . . . ?
C45 Si9 N9 Ce2 -83.6(6) . . . . ?
C45 Si9 N9 Si10 93.6(6) . . . . ?
C46 Si9 N9 Ce2 37.0(5) . . . . ?
C46 Si9 N9 Si10 -145.8(5) . . . . ?
C47 Si9 N9 Ce2 155.3(5) . . . . ?
C47 Si9 N9 Si10 -27.6(6) . . . . ?
C48 Si10 N9 Ce2 128.1(4) . . . . ?
C48 Si10 N9 Si9 -49.3(6) . . . . ?
C49 Si10 N9 Ce2 8.1(5) . . . . ?
C49 Si10 N9 Si9 -169.3(5) . . . . ?
C50 Si10 N9 Ce2 -110.6(4) . . . . ?
C50 Si10 N9 Si9 72.1(5) . . . . ?
C51 Si11 N10 Ce2 -101.7(5) . . . . ?
C51 Si11 N10 Si12 78.4(6) . . . . ?
C52 Si11 N10 Ce2 136.5(5) . . . . ?
C52 Si11 N10 Si12 -43.4(6) . . . . ?
C53 Si11 N10 Ce2 16.9(5) . . . . ?
C53 Si11 N10 Si12 -163.0(5) . . . . ?
C54 Si12 N10 Ce2 4.4(5) . . . . ?
C54 Si12 N10 Si11 -175.7(5) . . . . ?
C55 Si12 N10 Ce2 -111.8(6) . . . . ?
C55 Si12 N10 Si11 68.1(7) . . . . ?
C56 Si12 N10 Ce2 125.5(6) . . . . ?
C56 Si12 N10 Si11 -54.7(7) . . . . ?
C57 P5 C59 C60 178.3(6) . . . . ?
C57 P5 C61 C62 -157.3(6) . . . . ?
C59 P5 C57 C58 50.5(9) . . . . ?
C59 P5 C61 C62 99.4(6) . . . . ?
C61 P5 C57 C58 -52.3(9) . . . . ?
C61 P5 C59 C60 -77.6(7) . . . . ?
C62 P6 C63 C64 57.8(8) . . . . ?
C62 P6 C65 C66 -159.1(6) . . . . ?
C63 P6 C62 C61 79.8(6) . . . . ?
C63 P6 C65 C66 -54.7(7) . . . . ?
C65 P6 C62 C61 -175.6(5) . . . . ?
C65 P6 C63 C64 -47.2(8) . . . . ?
C67 P7 C69 C70 -52.6(11) . . . . ?
C67 P7 C71 C72 -77.1(6) . . . . ?
C69 P7 C67 C68 82.2(9) . . . . ?
C69 P7 C71 C72 176.1(6) . . . . ?
C71 P7 C67 C68 -25.7(9) . . . . ?
C71 P7 C69 C70 55.8(11) . . . . ?
C72 P8 C73 C74 -71.8(7) . . . . ?
C72 P8 C75 C76 -77.0(7) . . . . ?
C73 P8 C72 C71 159.9(6) . . . . ?
C73 P8 C75 C76 24.8(7) . . . . ?
C75 P8 C72 C71 -94.9(6) . . . . ?
C75 P8 C73 C74 -172.8(6) . . . . ?

_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 9.467
_oxdiff_exptl_absorpt_empirical_full_min 0.331
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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 0.6806(10) 24683 39248 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3194(10) 0 39248 nmt 1.0000 -0.0011 0.0002 0.0519 -1.0008 -0.0004 0.0409
-0.0014 -1.0004

_twin_special_details            
;
Component 2 rotated by -179.9469° 
around [1.00 0.03 0.02] (reciprocal) or [1.00 -0.00 0.00] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nj1141
_database_code_depnum_ccdc_archive 'CCDC 2330343'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2023-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H102 N5 P4 Si6 Sm1 Fe1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   11.8173(5)
_cell_length_b                   18.0593(7)
_cell_length_c                   27.8343(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.235(4)
_cell_angle_gamma                90
_cell_volume                     5930.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34744
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.1840
_cell_measurement_theta_min      2.4880
_shelx_estimated_absorpt_T_max   0.311
_shelx_estimated_absorpt_T_min   0.122
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2388
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

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.13
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9259
_reflns_number_total             11946
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.028
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.083
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

# end Validation Reply Form
_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
# start Validation Reply Form
_vrf_PLAT242_nj1141              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         P3 Check 
RESPONSE: This is due to the disorder of the ligand containing P3
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nj1187
_database_code_depnum_ccdc_archive 'CCDC 2330345'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2023-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H102 Dy Fe N5 P4 Si6'
_chemical_formula_sum            'C38 H102 Dy Fe N5 P4 Si6'
_chemical_formula_weight         1140.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H102 N5 P4 Si6 Fe1 Dy1'
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'
Dy Dy -9.8046 9.8477 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   11.6319(5)
_cell_length_b                   18.3899(9)
_cell_length_c                   27.7329(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.323(4)
_cell_angle_gamma                90
_cell_volume                     5915.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6482
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      71.6660
_cell_measurement_theta_min      3.9590
_shelx_estimated_absorpt_T_max   0.344
_shelx_estimated_absorpt_T_min   0.164
_exptl_absorpt_coefficient_mu    11.048
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (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_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2404
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 -1 0.0627
-2 -2 1 0.0645
-1 1 0 0.1181
-2 1 0 0.1062
1 -2 2 0.1021
-2 1 -2 0.0956
-1 2 -2 0.1118
-1 -11 8 0.0897
0 0 1 0.0611
0 0 -1 0.0649
-3 -4 16 0.0606
3 4 -16 0.0701
-4 8 9 0.1064
-1 1 2 0.0973
0 -2 -1 0.1105
-5 2 -13 0.0726
-3 5 -14 0.0788
1 -7 14 0.0717
0 3 -17 0.0614
-3 -1 -16 0.0667
2 -1 -17 0.0625
-1 -7 -15 0.0793
1 -2 -2 0.1124
1 -1 17 0.0573
-3 3 16 0.0710

_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.123
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
1.9614 2.0030 -1.4695 0.0773 0.0019 -0.3057
-1.9614 -2.0030 1.4695 -0.0773 -0.0019 0.3057
-1.0156 0.9619 0.0092 -0.1522 -0.0258 0.0295
-2.0189 0.9288 0.1329 -0.2464 -0.0530 0.1192
1.0693 -1.8500 2.0913 0.2009 0.1350 0.0422
-2.0603 0.8217 -1.8530 -0.2373 -0.1636 0.1078
-1.0693 1.8500 -2.0913 -0.2009 -0.1350 -0.0422
-0.9813 -10.5464 8.2434 0.4831 0.3314 0.8104
0.0207 0.0535 0.9930 -0.0046 0.0553 0.0057
-0.0207 -0.0535 -0.9930 0.0046 -0.0553 -0.0057
-2.6601 -4.3762 15.9259 -0.0583 0.7443 0.6653
2.6155 4.2980 -16.0102 0.0589 -0.7510 -0.6576
-4.3181 7.9756 9.3504 -0.9028 0.4300 -0.0089
-0.9742 1.0690 1.9951 -0.1613 0.0848 0.0409
0.0038 -2.0437 -0.7639 0.1204 -0.0581 0.1149
-4.5499 2.2713 -13.0680 -0.5187 -0.8473 0.1136
-2.5811 5.3678 -14.3210 -0.5043 -0.8246 -0.2565
0.7884 -7.2835 13.9316 0.4447 0.7276 0.5223
-0.0800 3.0270 -17.3326 -0.1207 -0.9239 -0.3630
-2.5108 -0.9150 -16.4094 -0.1295 -0.9871 0.0944
2.4471 -1.1908 -17.3285 0.3626 -0.8731 -0.3259
-0.6725 -6.5837 -14.7794 0.3657 -0.8824 0.2960
0.9864 -2.0641 -1.8806 0.2192 -0.0863 0.0194
1.4886 -0.8328 17.2714 0.1293 0.9856 0.1085
-3.3033 3.0119 16.0961 -0.5446 0.7919 0.2763

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_av_unetI/netI     0.1235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47358
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.254
_diffrn_reflns_theta_min         4.000
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -80.00   1.00    7.50    --  -40.85-151.00  72.00   31
  2  ω    -85.00  -3.00   1.00    7.50    --  -40.85 122.00 -44.00   82
  3  ω    -86.00 -61.00   1.00    7.50    --  -40.85 151.00 116.00   25
  4  ω     58.00  83.00   1.00    7.50    --   40.85-122.00-125.00   25
  5  ω     53.00  78.00   1.00    7.50    --   40.85-151.00  72.00   25
  6  ω     61.00  86.00   1.00   30.00    --  105.46-151.00  72.00   25
  7  ω     84.00 111.00   1.00   30.00    --  105.46-122.00-125.00   27
  8  ω    122.00 170.00   1.00   30.00    --  105.46 122.00 -44.00   48
  9  ω     97.00 123.00   1.00   30.00    --  105.46 151.00 116.00   26
 10  ω    -65.00  31.00   1.00    7.50    --  -40.85  38.00-120.00   96
 11  ω   -110.00 -16.00   1.00    7.50    --  -40.85 -38.00  60.00   94
 12  ω    -32.00  52.00   1.00    7.50    --   40.85 -38.00 -90.00   84
 13  ω     84.00 177.00   1.00   30.00    --  105.46  30.00-180.00   93
 14  ω    152.00 177.00   1.00   30.00    --  105.46  77.00 -60.00   25
 15  ω    104.00 172.00   1.00   30.00    --  105.46 111.00   0.00   68
 16  ω     31.00 134.00   1.00   30.00    --  105.46 -77.00  30.00  103
 17  ω     71.00 130.00   1.00   30.00    --  105.46 -45.00-180.00   59
 18  ω     31.00 126.00   1.00   30.00    --  105.46 -30.00   0.00   95
 19  ω    104.00 132.00   1.00   30.00    --  105.46  77.00 -60.00   28
 20  ω     33.00  58.00   1.00   30.00    --  105.46 -45.00-180.00   25
 21  ω     84.00 109.00   1.00   30.00    --  105.46-111.00 120.00   25
 22  ω     81.00 128.00   1.00   30.00    --  105.46 178.00  60.00   47
 23  ω     33.00 109.00   1.00   30.00    --  105.46-111.00  30.00   76
 24  ω     84.00 109.00   1.00   30.00    --  105.46-111.00  60.00   25
 25  ω     63.00 109.00   1.00   30.00    --  105.46-111.00 -60.00   46
 26  ω    101.00 131.00   1.00   30.00    --  105.46 -45.00-150.00   30
 27  ω     94.00 173.00   1.00   30.00    --  105.46  30.00 -90.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0954132000
_diffrn_orient_matrix_UB_12      -0.0574265000
_diffrn_orient_matrix_UB_13      -0.0035054000
_diffrn_orient_matrix_UB_21      0.0335525000
_diffrn_orient_matrix_UB_22      0.0081049000
_diffrn_orient_matrix_UB_23      0.0545673000
_diffrn_orient_matrix_UB_31      -0.0861240000
_diffrn_orient_matrix_UB_32      -0.0603930000
_diffrn_orient_matrix_UB_33      0.0107929000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6285
_reflns_number_total             11642
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.734
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         11642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      0.867
_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)+(0.0594P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1357
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C27(H27A,H27B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B)
2.b 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), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C),
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Dy1 Dy 0.27253(3) 0.72914(2) 0.39368(2) 0.03429(11) Uani 1 1 d . . . . .
Fe1 Fe 0.27433(7) 0.77410(6) 0.58269(3) 0.0314(2) Uani 1 1 d . . . . .
P1 P 0.08173(13) 0.78262(10) 0.57635(7) 0.0387(4) Uani 1 1 d . . . . .
P2 P 0.26187(15) 0.87433(10) 0.62740(7) 0.0384(4) Uani 1 1 d . . . . .
P3 P 0.28380(15) 0.67285(10) 0.62550(7) 0.0371(4) Uani 1 1 d . . . . .
P4 P 0.46648(13) 0.77062(10) 0.59149(6) 0.0354(3) Uani 1 1 d . . . . .
Si1 Si 0.22147(16) 0.56224(11) 0.32880(8) 0.0438(5) Uani 1 1 d . . . . .
Si2 Si 0.05589(16) 0.60846(11) 0.39839(8) 0.0447(5) Uani 1 1 d . . . . .
Si3 Si 0.06596(18) 0.83472(12) 0.32417(8) 0.0495(5) Uani 1 1 d . . . . .
Si4 Si 0.24145(17) 0.91188(10) 0.38898(8) 0.0428(5) Uani 1 1 d . . . . .
Si5 Si 0.54029(16) 0.66228(11) 0.40196(7) 0.0417(5) Uani 1 1 d . . . . .
Si6 Si 0.50921(17) 0.77377(12) 0.32472(8) 0.0485(5) Uani 1 1 d . . . . .
N1 N 0.2791(4) 0.7471(3) 0.4794(2) 0.0391(14) Uani 1 1 d . . . . .
N2 N 0.2778(4) 0.7616(3) 0.5204(2) 0.0338(12) Uani 1 1 d . . . . .
N3 N 0.1779(4) 0.6252(3) 0.3698(2) 0.0382(13) Uani 1 1 d . . . . .
N4 N 0.1867(4) 0.8324(3) 0.3650(2) 0.0367(13) Uani 1 1 d . . . . .
N5 N 0.4518(4) 0.7233(3) 0.37002(19) 0.0377(12) Uani 1 1 d . . . . .
C1 C 0.3029(7) 0.4857(4) 0.3592(3) 0.064(3) Uani 1 1 d . . . . .
H1A H 0.373982 0.504341 0.376021 0.097 Uiso 1 1 calc R U . . .
H1B H 0.322058 0.449781 0.335018 0.097 Uiso 1 1 calc R U . . .
H1C H 0.255353 0.462770 0.382682 0.097 Uiso 1 1 calc R U . . .
C2 C 0.3116(7) 0.6033(4) 0.2828(3) 0.054(2) Uani 1 1 d . . . . .
H2A H 0.265875 0.639361 0.263693 0.080 Uiso 1 1 calc R U . . .
H2B H 0.337056 0.565123 0.261438 0.080 Uiso 1 1 calc R U . . .
H2C H 0.379040 0.627104 0.299267 0.080 Uiso 1 1 calc R U . . .
C3 C 0.0998(7) 0.5176(5) 0.2922(3) 0.069(3) Uani 1 1 d . . . . .
H3A H 0.054730 0.488174 0.313383 0.104 Uiso 1 1 calc R U . . .
H3B H 0.130694 0.486274 0.267630 0.104 Uiso 1 1 calc R U . . .
H3C H 0.050175 0.554905 0.276250 0.104 Uiso 1 1 calc R U . . .
C4 C 0.0597(7) 0.5203(5) 0.4313(3) 0.062(2) Uani 1 1 d . . . . .
H4A H 0.059236 0.480250 0.408034 0.093 Uiso 1 1 calc R U . . .
H4B H -0.008038 0.516569 0.450159 0.093 Uiso 1 1 calc R U . . .
H4C H 0.129884 0.517769 0.453138 0.093 Uiso 1 1 calc R U . . .
C5 C 0.0373(6) 0.6815(5) 0.4445(3) 0.057(2) Uani 1 1 d . . . . .
H5A H 0.095882 0.675552 0.471575 0.086 Uiso 1 1 calc R U . . .
H5B H -0.039607 0.677612 0.456476 0.086 Uiso 1 1 calc R U . . .
H5C H 0.046093 0.729269 0.429658 0.086 Uiso 1 1 calc R U . . .
C6 C -0.0813(6) 0.6084(5) 0.3594(3) 0.060(2) Uani 1 1 d . . . . .
H6A H -0.085395 0.652297 0.339271 0.090 Uiso 1 1 calc R U . . .
H6B H -0.146625 0.607691 0.379752 0.090 Uiso 1 1 calc R U . . .
H6C H -0.084320 0.565284 0.338593 0.090 Uiso 1 1 calc R U . . .
C7 C -0.0727(6) 0.8346(5) 0.3541(3) 0.064(2) Uani 1 1 d . . . . .
H7A H -0.074575 0.792583 0.375826 0.095 Uiso 1 1 calc R U . . .
H7B H -0.137494 0.831638 0.329489 0.095 Uiso 1 1 calc R U . . .
H7C H -0.078826 0.879458 0.372845 0.095 Uiso 1 1 calc R U . . .
C8 C 0.0596(8) 0.9165(5) 0.2835(3) 0.069(3) Uani 1 1 d . . . . .
H8A H 0.053117 0.960608 0.303010 0.103 Uiso 1 1 calc R U . . .
H8B H -0.007648 0.912717 0.260155 0.103 Uiso 1 1 calc R U . . .
H8C H 0.129908 0.918954 0.266252 0.103 Uiso 1 1 calc R U . . .
C9 C 0.0630(7) 0.7555(4) 0.2814(3) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.119853 0.763186 0.257574 0.094 Uiso 1 1 calc R U . . .
H9B H -0.014015 0.751121 0.264797 0.094 Uiso 1 1 calc R U . . .
H9C H 0.081772 0.710810 0.299613 0.094 Uiso 1 1 calc R U . . .
C10 C 0.1336(7) 0.9662(4) 0.4201(3) 0.059(2) Uani 1 1 d . . . . .
H10A H 0.073364 0.983541 0.396300 0.089 Uiso 1 1 calc R U . . .
H10B H 0.171996 1.007909 0.436392 0.089 Uiso 1 1 calc R U . . .
H10C H 0.098885 0.935671 0.444100 0.089 Uiso 1 1 calc R U . . .
C11 C 0.3637(6) 0.8944(4) 0.4360(3) 0.0461(18) Uani 1 1 d . . . . .
H11A H 0.332469 0.880165 0.466455 0.069 Uiso 1 1 calc R U . . .
H11B H 0.409772 0.938725 0.441030 0.069 Uiso 1 1 calc R U . . .
H11C H 0.412366 0.855205 0.424943 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3018(8) 0.9752(4) 0.3447(3) 0.061(2) Uani 1 1 d . . . . .
H12A H 0.350097 0.947811 0.323634 0.091 Uiso 1 1 calc R U . . .
H12B H 0.348480 1.012474 0.362195 0.091 Uiso 1 1 calc R U . . .
H12C H 0.238533 0.998452 0.325118 0.091 Uiso 1 1 calc R U . . .
C13 C 0.4581(6) 0.6203(4) 0.4519(3) 0.053(2) Uani 1 1 d . . . . .
H13A H 0.432907 0.658868 0.473117 0.080 Uiso 1 1 calc R U . . .
H13B H 0.508482 0.586414 0.470756 0.080 Uiso 1 1 calc R U . . .
H13C H 0.390602 0.594165 0.437486 0.080 Uiso 1 1 calc R U . . .
C14 C 0.6729(6) 0.7052(5) 0.4325(3) 0.060(2) Uani 1 1 d . . . . .
H14A H 0.723588 0.721610 0.408050 0.090 Uiso 1 1 calc R U . . .
H14B H 0.713651 0.669476 0.453752 0.090 Uiso 1 1 calc R U . . .
H14C H 0.650655 0.746898 0.451768 0.090 Uiso 1 1 calc R U . . .
C15 C 0.5900(6) 0.5829(4) 0.3666(3) 0.0460(18) Uani 1 1 d . . . . .
H15A H 0.618565 0.544521 0.388884 0.069 Uiso 1 1 calc R U . . .
H15B H 0.652108 0.598470 0.346895 0.069 Uiso 1 1 calc R U . . .
H15C H 0.525419 0.564213 0.345420 0.069 Uiso 1 1 calc R U . . .
C16 C 0.5848(7) 0.8580(4) 0.3485(3) 0.062(2) Uani 1 1 d . . . . .
H16A H 0.528209 0.891822 0.360350 0.092 Uiso 1 1 calc R U . . .
H16B H 0.624291 0.881130 0.322585 0.092 Uiso 1 1 calc R U . . .
H16C H 0.641340 0.844953 0.375120 0.092 Uiso 1 1 calc R U . . .
C17 C 0.6209(7) 0.7246(5) 0.2914(3) 0.062(2) Uani 1 1 d . . . . .
H17A H 0.685589 0.710727 0.314189 0.094 Uiso 1 1 calc R U . . .
H17B H 0.648605 0.756656 0.266511 0.094 Uiso 1 1 calc R U . . .
H17C H 0.586561 0.680899 0.276082 0.094 Uiso 1 1 calc R U . . .
C18 C 0.3953(8) 0.8012(4) 0.2767(3) 0.062(2) Uani 1 1 d . . . . .
H18A H 0.367995 0.758083 0.258490 0.094 Uiso 1 1 calc R U . . .
H18B H 0.427709 0.836073 0.254746 0.094 Uiso 1 1 calc R U . . .
H18C H 0.330671 0.823678 0.291869 0.094 Uiso 1 1 calc R U . . .
C19 C -0.0549(8) 0.6797(5) 0.6232(4) 0.075(3) Uani 1 1 d . . . . .
H19A H -0.111965 0.640686 0.618160 0.113 Uiso 1 1 calc R U . . .
H19B H -0.087697 0.719489 0.641204 0.113 Uiso 1 1 calc R U . . .
H19C H 0.013991 0.660833 0.641542 0.113 Uiso 1 1 calc R U . . .
C20 C -0.0228(6) 0.7073(4) 0.5751(3) 0.055(2) Uani 1 1 d . . . . .
H20A H -0.094116 0.723362 0.556375 0.066 Uiso 1 1 calc R U . . .
H20B H 0.009169 0.666204 0.557317 0.066 Uiso 1 1 calc R U . . .
C21 C -0.0945(6) 0.8469(5) 0.5096(3) 0.064(2) Uani 1 1 d . . . . .
H21A H -0.104921 0.884872 0.484830 0.097 Uiso 1 1 calc R U . . .
H21B H -0.130926 0.862263 0.538659 0.097 Uiso 1 1 calc R U . . .
H21C H -0.130158 0.801677 0.497262 0.097 Uiso 1 1 calc R U . . .
C22 C 0.0325(6) 0.8346(4) 0.5219(3) 0.0459(18) Uani 1 1 d . . . . .
H22A H 0.069621 0.883036 0.524679 0.055 Uiso 1 1 calc R U . . .
H22B H 0.063281 0.809978 0.493907 0.055 Uiso 1 1 calc R U . . .
C23 C 0.0309(6) 0.8402(4) 0.6246(3) 0.0488(19) Uani 1 1 d . . . . .
H23A H -0.050033 0.855342 0.616604 0.059 Uiso 1 1 calc R U . . .
H23B H 0.035265 0.813604 0.655723 0.059 Uiso 1 1 calc R U . . .
C24 C 0.1095(6) 0.9058(4) 0.6279(3) 0.0481(18) Uani 1 1 d . . . . .
H24A H 0.098960 0.932911 0.658084 0.058 Uiso 1 1 calc R U . . .
H24B H 0.090401 0.938607 0.600174 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2961(6) 0.8688(4) 0.6937(3) 0.0452(18) Uani 1 1 d . . . . .
H25A H 0.242826 0.833059 0.706689 0.054 Uiso 1 1 calc R U . . .
H25B H 0.374987 0.848740 0.699305 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2905(8) 0.9382(5) 0.7236(3) 0.066(2) Uani 1 1 d . . . . .
H26A H 0.216631 0.962584 0.715607 0.098 Uiso 1 1 calc R U . . .
H26B H 0.353746 0.970596 0.716318 0.098 Uiso 1 1 calc R U . . .
H26C H 0.297478 0.925835 0.758073 0.098 Uiso 1 1 calc R U . . .
C27 C 0.3309(7) 0.9609(4) 0.6121(3) 0.053(2) Uani 1 1 d . . . . .
H27A H 0.309910 0.998812 0.635258 0.064 Uiso 1 1 calc R U . . .
H27B H 0.415632 0.954831 0.615755 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2955(8) 0.9865(4) 0.5608(3) 0.064(2) Uani 1 1 d . . . . .
H28A H 0.303849 0.946273 0.538089 0.096 Uiso 1 1 calc R U . . .
H28B H 0.344992 1.026993 0.552380 0.096 Uiso 1 1 calc R U . . .
H28C H 0.214975 1.002589 0.558810 0.096 Uiso 1 1 calc R U . . .
C29 C 0.2598(7) 0.5707(4) 0.5496(3) 0.053(2) Uani 1 1 d . . . . .
H29A H 0.248180 0.612430 0.527853 0.080 Uiso 1 1 calc R U . . .
H29B H 0.215809 0.529003 0.536112 0.080 Uiso 1 1 calc R U . . .
H29C H 0.341891 0.558257 0.553251 0.080 Uiso 1 1 calc R U . . .
C30 C 0.2181(6) 0.5900(4) 0.5992(3) 0.0486(19) Uani 1 1 d . . . . .
H30A H 0.235801 0.548960 0.621691 0.058 Uiso 1 1 calc R U . . .
H30B H 0.133371 0.596200 0.595927 0.058 Uiso 1 1 calc R U . . .
C31 C 0.2348(7) 0.5969(4) 0.7137(3) 0.055(2) Uani 1 1 d . . . . .
H31A H 0.172249 0.567867 0.697797 0.083 Uiso 1 1 calc R U . . .
H31B H 0.219865 0.604894 0.747577 0.083 Uiso 1 1 calc R U . . .
H31C H 0.308042 0.570991 0.712097 0.083 Uiso 1 1 calc R U . . .
C32 C 0.2414(7) 0.6697(4) 0.6882(3) 0.0464(18) Uani 1 1 d . . . . .
H32A H 0.296326 0.700572 0.708047 0.056 Uiso 1 1 calc R U . . .
H32B H 0.164722 0.692971 0.688489 0.056 Uiso 1 1 calc R U . . .
C33 C 0.4360(6) 0.6413(4) 0.6362(3) 0.0470(18) Uani 1 1 d . . . . .
H33A H 0.467743 0.656826 0.668701 0.056 Uiso 1 1 calc R U . . .
H33B H 0.438913 0.587521 0.634777 0.056 Uiso 1 1 calc R U . . .
C34 C 0.5095(6) 0.6743(4) 0.5968(3) 0.0466(18) Uani 1 1 d . . . . .
H34A H 0.493408 0.648917 0.565530 0.056 Uiso 1 1 calc R U . . .
H34B H 0.592800 0.670107 0.606647 0.056 Uiso 1 1 calc R U . . .
C35 C 0.5501(6) 0.7993(4) 0.5410(3) 0.0451(18) Uani 1 1 d . . . . .
H35A H 0.625557 0.774104 0.544050 0.054 Uiso 1 1 calc R U . . .
H35B H 0.508920 0.783025 0.510355 0.054 Uiso 1 1 calc R U . . .
C36 C 0.5715(7) 0.8806(5) 0.5378(3) 0.059(2) Uani 1 1 d . . . . .
H36A H 0.605738 0.891577 0.507354 0.089 Uiso 1 1 calc R U . . .
H36B H 0.624390 0.895901 0.565048 0.089 Uiso 1 1 calc R U . . .
H36C H 0.498294 0.906659 0.538750 0.089 Uiso 1 1 calc R U . . .
C37 C 0.5509(6) 0.8097(4) 0.6435(3) 0.0467(18) Uani 1 1 d . . . . .
H37A H 0.537935 0.862882 0.643141 0.056 Uiso 1 1 calc R U . . .
H37B H 0.519723 0.790483 0.673211 0.056 Uiso 1 1 calc R U . . .
C38 C 0.6823(6) 0.7964(5) 0.6475(3) 0.062(2) Uani 1 1 d . . . . .
H38A H 0.715584 0.816018 0.618785 0.094 Uiso 1 1 calc R U . . .
H38B H 0.697477 0.744003 0.649710 0.094 Uiso 1 1 calc R U . . .
H38C H 0.717208 0.820593 0.676457 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Dy1 Si2 3.3679(19) . ?
Dy1 Si4 3.3815(19) . ?
Dy1 Si5 3.3402(19) . ?
Dy1 N1 2.396(6) . ?
Dy1 N3 2.280(5) . ?
Dy1 N4 2.262(5) . ?
Dy1 N5 2.235(5) . ?
Fe1 P1 2.2395(18) . ?
Fe1 P2 2.232(2) . ?
Fe1 P3 2.207(2) . ?
Fe1 P4 2.2309(17) . ?
Fe1 N2 1.747(6) . ?
P1 C20 1.841(8) . ?
P1 C22 1.841(7) . ?
P1 C23 1.840(8) . ?
P2 C24 1.866(7) . ?
P2 C25 1.854(7) . ?
P2 C27 1.847(7) . ?
P3 C30 1.831(7) . ?
P3 C32 1.843(7) . ?
P3 C33 1.866(7) . ?
P4 C34 1.843(7) . ?
P4 C35 1.841(7) . ?
P4 C37 1.830(7) . ?
Si1 N3 1.724(6) . ?
Si1 C1 1.862(8) . ?
Si1 C2 1.870(8) . ?
Si1 C3 1.869(8) . ?
Si2 N3 1.706(6) . ?
Si2 C4 1.859(9) . ?
Si2 C5 1.878(8) . ?
Si2 C6 1.859(8) . ?
Si3 N4 1.738(6) . ?
Si3 C7 1.870(8) . ?
Si3 C8 1.878(8) . ?
Si3 C9 1.877(8) . ?
Si4 N4 1.708(6) . ?
Si4 C10 1.866(7) . ?
Si4 C11 1.883(7) . ?
Si4 C12 1.866(8) . ?
Si5 N5 1.722(6) . ?
Si5 C13 1.904(8) . ?
Si5 C14 1.877(8) . ?
Si5 C15 1.875(7) . ?
Si6 N5 1.736(6) . ?
Si6 C16 1.876(8) . ?
Si6 C17 1.881(7) . ?
Si6 C18 1.875(9) . ?
N1 N2 1.168(7) . ?
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 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.500(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.508(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.511(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.525(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.527(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.534(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.519(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.561(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.519(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.543(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
Si2 Dy1 Si4 125.33(5) . . ?
Si5 Dy1 Si2 116.83(5) . . ?
Si5 Dy1 Si4 117.70(5) . . ?
N1 Dy1 Si2 91.16(12) . . ?
N1 Dy1 Si4 84.06(14) . . ?
N1 Dy1 Si5 91.31(13) . . ?
N3 Dy1 Si2 27.43(14) . . ?
N3 Dy1 Si4 140.76(14) . . ?
N3 Dy1 Si5 97.95(14) . . ?
N3 Dy1 N1 112.52(19) . . ?
N4 Dy1 Si2 104.80(14) . . ?
N4 Dy1 Si4 26.97(14) . . ?
N4 Dy1 Si5 135.87(14) . . ?
N4 Dy1 N1 102.29(19) . . ?
N4 Dy1 N3 114.31(18) . . ?
N5 Dy1 Si2 134.19(15) . . ?
N5 Dy1 Si4 97.81(15) . . ?
N5 Dy1 Si5 27.98(14) . . ?
N5 Dy1 N1 109.72(18) . . ?
N5 Dy1 N3 108.34(19) . . ?
N5 Dy1 N4 109.5(2) . . ?
P2 Fe1 P1 83.07(7) . . ?
P3 Fe1 P1 96.34(7) . . ?
P3 Fe1 P2 113.61(7) . . ?
P3 Fe1 P4 84.72(7) . . ?
P4 Fe1 P1 177.05(9) . . ?
P4 Fe1 P2 93.98(8) . . ?
N2 Fe1 P1 91.66(17) . . ?
N2 Fe1 P2 131.70(18) . . ?
N2 Fe1 P3 114.69(18) . . ?
N2 Fe1 P4 90.39(17) . . ?
C20 P1 Fe1 127.2(3) . . ?
C22 P1 Fe1 110.4(2) . . ?
C22 P1 C20 102.2(4) . . ?
C23 P1 Fe1 111.0(2) . . ?
C23 P1 C20 101.5(4) . . ?
C23 P1 C22 101.5(3) . . ?
C24 P2 Fe1 111.2(2) . . ?
C25 P2 Fe1 119.2(2) . . ?
C25 P2 C24 98.2(3) . . ?
C27 P2 Fe1 122.5(3) . . ?
C27 P2 C24 99.4(4) . . ?
C27 P2 C25 102.1(3) . . ?
C30 P3 Fe1 119.1(3) . . ?
C30 P3 C32 102.5(4) . . ?
C30 P3 C33 99.6(3) . . ?
C32 P3 Fe1 121.9(2) . . ?
C32 P3 C33 99.1(4) . . ?
C33 P3 Fe1 110.9(2) . . ?
C34 P4 Fe1 107.5(2) . . ?
C35 P4 Fe1 119.4(2) . . ?
C35 P4 C34 100.4(3) . . ?
C37 P4 Fe1 123.3(2) . . ?
C37 P4 C34 100.8(4) . . ?
C37 P4 C35 101.8(3) . . ?
N3 Si1 C1 111.9(4) . . ?
N3 Si1 C2 112.7(3) . . ?
N3 Si1 C3 113.9(3) . . ?
C1 Si1 C2 108.8(4) . . ?
C1 Si1 C3 104.6(4) . . ?
C3 Si1 C2 104.3(4) . . ?
N3 Si2 Dy1 38.00(19) . . ?
N3 Si2 C4 113.3(3) . . ?
N3 Si2 C5 109.3(3) . . ?
N3 Si2 C6 115.9(4) . . ?
C4 Si2 Dy1 127.1(3) . . ?
C4 Si2 C5 106.7(4) . . ?
C4 Si2 C6 105.9(4) . . ?
C5 Si2 Dy1 71.4(2) . . ?
C6 Si2 Dy1 126.1(3) . . ?
C6 Si2 C5 105.0(4) . . ?
N4 Si3 C7 113.1(3) . . ?
N4 Si3 C8 113.8(3) . . ?
N4 Si3 C9 111.6(3) . . ?
C7 Si3 C8 105.8(4) . . ?
C7 Si3 C9 107.7(4) . . ?
C9 Si3 C8 104.2(4) . . ?
N4 Si4 Dy1 36.91(19) . . ?
N4 Si4 C10 113.2(3) . . ?
N4 Si4 C11 111.3(3) . . ?
N4 Si4 C12 115.2(3) . . ?
C10 Si4 Dy1 126.0(3) . . ?
C10 Si4 C11 105.6(4) . . ?
C10 Si4 C12 105.7(4) . . ?
C11 Si4 Dy1 74.4(2) . . ?
C12 Si4 Dy1 126.9(3) . . ?
C12 Si4 C11 105.1(4) . . ?
N5 Si5 Dy1 37.49(18) . . ?
N5 Si5 C13 108.9(3) . . ?
N5 Si5 C14 113.4(3) . . ?
N5 Si5 C15 115.7(3) . . ?
C13 Si5 Dy1 71.5(2) . . ?
C14 Si5 Dy1 127.3(3) . . ?
C14 Si5 C13 106.4(4) . . ?
C15 Si5 Dy1 125.0(2) . . ?
C15 Si5 C13 104.9(4) . . ?
C15 Si5 C14 106.8(3) . . ?
N5 Si6 C16 112.5(3) . . ?
N5 Si6 C17 114.6(3) . . ?
N5 Si6 C18 111.6(3) . . ?
C16 Si6 C17 104.3(4) . . ?
C18 Si6 C16 108.4(4) . . ?
C18 Si6 C17 104.9(4) . . ?
N2 N1 Dy1 174.1(5) . . ?
N1 N2 Fe1 174.3(5) . . ?
Si1 N3 Dy1 126.5(3) . . ?
Si2 N3 Dy1 114.6(3) . . ?
Si2 N3 Si1 118.8(3) . . ?
Si3 N4 Dy1 124.3(3) . . ?
Si4 N4 Dy1 116.1(3) . . ?
Si4 N4 Si3 119.5(3) . . ?
Si5 N5 Dy1 114.5(3) . . ?
Si5 N5 Si6 118.2(3) . . ?
Si6 N5 Dy1 127.3(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 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
P1 C20 H20A 108.2 . . ?
P1 C20 H20B 108.2 . . ?
C19 C20 P1 116.5(6) . . ?
C19 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
P1 C22 H22A 107.3 . . ?
P1 C22 H22B 107.3 . . ?
C21 C22 P1 120.2(6) . . ?
C21 C22 H22A 107.3 . . ?
C21 C22 H22B 107.3 . . ?
H22A C22 H22B 106.9 . . ?
P1 C23 H23A 110.5 . . ?
P1 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
C24 C23 P1 106.1(5) . . ?
C24 C23 H23A 110.5 . . ?
C24 C23 H23B 110.5 . . ?
P2 C24 H24A 109.9 . . ?
P2 C24 H24B 109.9 . . ?
C23 C24 P2 108.9(5) . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
P2 C25 H25A 107.7 . . ?
P2 C25 H25B 107.7 . . ?
H25A C25 H25B 107.1 . . ?
C26 C25 P2 118.6(5) . . ?
C26 C25 H25A 107.7 . . ?
C26 C25 H25B 107.7 . . ?
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 109.0 . . ?
P2 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 P2 112.9(5) . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
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 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
P3 C30 H30A 108.9 . . ?
P3 C30 H30B 108.9 . . ?
C29 C30 P3 113.5(5) . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
P3 C32 H32A 107.4 . . ?
P3 C32 H32B 107.4 . . ?
C31 C32 P3 119.5(6) . . ?
C31 C32 H32A 107.4 . . ?
C31 C32 H32B 107.4 . . ?
H32A C32 H32B 107.0 . . ?
P3 C33 H33A 109.8 . . ?
P3 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 P3 109.3(5) . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
P4 C34 H34A 110.6 . . ?
P4 C34 H34B 110.6 . . ?
C33 C34 P4 105.7(5) . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
P4 C35 H35A 108.5 . . ?
P4 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 P4 115.2(6) . . ?
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 . . ?
P4 C37 H37A 107.9 . . ?
P4 C37 H37B 107.9 . . ?
H37A C37 H37B 107.2 . . ?
C38 C37 P4 117.6(6) . . ?
C38 C37 H37A 107.9 . . ?
C38 C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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
Dy1 Si2 N3 Si1 177.1(6) . . . . ?
Dy1 Si4 N4 Si3 175.9(6) . . . . ?
Dy1 Si5 N5 Si6 179.0(6) . . . . ?
Fe1 P1 C20 C19 86.1(7) . . . . ?
Fe1 P1 C22 C21 179.3(5) . . . . ?
Fe1 P1 C23 C24 44.0(5) . . . . ?
Fe1 P2 C24 C23 32.4(6) . . . . ?
Fe1 P2 C25 C26 178.3(5) . . . . ?
Fe1 P2 C27 C28 54.8(7) . . . . ?
Fe1 P3 C30 C29 53.7(6) . . . . ?
Fe1 P3 C32 C31 172.1(5) . . . . ?
Fe1 P3 C33 C34 -22.3(6) . . . . ?
Fe1 P4 C34 C33 -50.0(5) . . . . ?
Fe1 P4 C35 C36 84.5(5) . . . . ?
Fe1 P4 C37 C38 173.8(5) . . . . ?
P1 C23 C24 P2 -46.0(6) . . . . ?
P3 C33 C34 P4 44.4(6) . . . . ?
C1 Si1 N3 Dy1 94.8(4) . . . . ?
C1 Si1 N3 Si2 -81.9(4) . . . . ?
C2 Si1 N3 Dy1 -28.2(5) . . . . ?
C2 Si1 N3 Si2 155.1(4) . . . . ?
C3 Si1 N3 Dy1 -146.8(4) . . . . ?
C3 Si1 N3 Si2 36.5(6) . . . . ?
C4 Si2 N3 Dy1 -121.0(4) . . . . ?
C4 Si2 N3 Si1 56.0(5) . . . . ?
C5 Si2 N3 Dy1 -2.1(4) . . . . ?
C5 Si2 N3 Si1 174.9(4) . . . . ?
C6 Si2 N3 Dy1 116.3(4) . . . . ?
C6 Si2 N3 Si1 -66.7(5) . . . . ?
C7 Si3 N4 Dy1 89.6(4) . . . . ?
C7 Si3 N4 Si4 -86.0(5) . . . . ?
C8 Si3 N4 Dy1 -149.7(4) . . . . ?
C8 Si3 N4 Si4 34.7(5) . . . . ?
C9 Si3 N4 Dy1 -32.1(5) . . . . ?
C9 Si3 N4 Si4 152.3(4) . . . . ?
C10 Si4 N4 Dy1 -119.6(4) . . . . ?
C10 Si4 N4 Si3 56.3(5) . . . . ?
C11 Si4 N4 Dy1 -0.8(4) . . . . ?
C11 Si4 N4 Si3 175.1(4) . . . . ?
C12 Si4 N4 Dy1 118.6(4) . . . . ?
C12 Si4 N4 Si3 -65.4(5) . . . . ?
C13 Si5 N5 Dy1 -3.1(4) . . . . ?
C13 Si5 N5 Si6 175.8(4) . . . . ?
C14 Si5 N5 Dy1 -121.4(3) . . . . ?
C14 Si5 N5 Si6 57.6(5) . . . . ?
C15 Si5 N5 Dy1 114.7(3) . . . . ?
C15 Si5 N5 Si6 -66.3(4) . . . . ?
C16 Si6 N5 Dy1 93.8(4) . . . . ?
C16 Si6 N5 Si5 -85.1(4) . . . . ?
C17 Si6 N5 Dy1 -147.3(4) . . . . ?
C17 Si6 N5 Si5 33.9(5) . . . . ?
C18 Si6 N5 Dy1 -28.3(5) . . . . ?
C18 Si6 N5 Si5 152.9(4) . . . . ?
C20 P1 C22 C21 41.6(7) . . . . ?
C20 P1 C23 C24 -178.4(5) . . . . ?
C22 P1 C20 C19 -146.2(6) . . . . ?
C22 P1 C23 C24 -73.3(5) . . . . ?
C23 P1 C20 C19 -41.6(7) . . . . ?
C23 P1 C22 C21 -62.9(7) . . . . ?
C24 P2 C25 C26 -61.8(7) . . . . ?
C24 P2 C27 C28 -67.9(7) . . . . ?
C25 P2 C24 C23 -93.3(6) . . . . ?
C25 P2 C27 C28 -168.5(6) . . . . ?
C27 P2 C24 C23 162.9(6) . . . . ?
C27 P2 C25 C26 39.8(7) . . . . ?
C30 P3 C32 C31 35.8(7) . . . . ?
C30 P3 C33 C34 104.0(5) . . . . ?
C32 P3 C30 C29 -168.5(6) . . . . ?
C32 P3 C33 C34 -151.6(5) . . . . ?
C33 P3 C30 C29 -66.8(6) . . . . ?
C33 P3 C32 C31 -66.3(7) . . . . ?
C34 P4 C35 C36 -158.6(5) . . . . ?
C34 P4 C37 C38 54.4(7) . . . . ?
C35 P4 C34 C33 -175.5(5) . . . . ?
C35 P4 C37 C38 -48.7(7) . . . . ?
C37 P4 C34 C33 80.2(5) . . . . ?
C37 P4 C35 C36 -55.1(6) . . . . ?

_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 6.527
_oxdiff_exptl_absorpt_empirical_full_min 0.197
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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 0.4723 38618 10292 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5277 0 10292 nmt -1.0034 -0.0126 -0.0204 -0.0334 0.9946 -0.0531 0.1213
-0.1149 -0.9932

_twin_special_details            
;
Component 2 rotated by -177.1416° 
around [-0.01 1.00 -0.06] (reciprocal) or [-0.02 1.00 -0.03] (direct)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jj-007
_database_code_depnum_ccdc_archive 'CCDC 2330344'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H102 Fe N5 P4 Si6 U'
_chemical_formula_sum            'C38 H102 Fe N5 P4 Si6 U'
_chemical_formula_weight         1215.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H102 N5 P4 Si6 Fe1 U1'
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'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.55749(16)
_cell_length_b                   19.2532(3)
_cell_length_c                   27.3197(5)
_cell_angle_alpha                78.7323(15)
_cell_angle_beta                 89.4820(13)
_cell_angle_gamma                89.0470(12)
_cell_volume                     5961.05(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24066
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.5250
_cell_measurement_theta_min      3.6290
_shelx_estimated_absorpt_T_max   0.485
_shelx_estimated_absorpt_T_min   0.102
_exptl_absorpt_coefficient_mu    11.923
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'translucent dark black'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2508
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0217
-1 0 1 0.1515
0 1 0 0.0544
0 1 1 0.0510
0 -1 -1 0.0212
-2 1 2 0.1433
0 1 -2 0.0403
6 6 7 0.1398
5 0 14 0.0757
0 3 18 0.0526
3 -8 8 0.0407

_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.071
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
-0.0000 -1.0000 1.0000 -0.0281 -0.1017 0.0258
-1.0000 -0.0000 0.9999 -0.0085 -0.0703 -0.1271
0.0000 1.0000 0.0000 -0.0207 0.0719 -0.0325
-0.0000 1.0000 1.0000 -0.0694 0.0422 -0.0392
0.0000 -1.0000 -1.0000 0.0694 -0.0422 0.0392
-2.0000 1.0000 1.9998 -0.0376 -0.0687 -0.2867
0.0000 1.0000 -2.0000 0.0769 0.1314 -0.0192
6.2092 5.8282 7.4710 -0.7346 0.4490 0.5087
4.5534 -0.3782 13.7615 -0.8465 -0.2518 0.4691
0.0304 3.4390 17.6735 -0.9340 -0.2770 -0.2258
3.1386 -8.4852 8.0446 -0.3434 -0.7224 0.6002

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            43530
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.625
_diffrn_reflns_theta_min         3.116
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  30.00   1.00    2.00    --  -40.91  57.00   0.00   99
  2  ω    -71.00  29.00   1.00    2.00    --  -40.91  19.00 -60.00  100
  3  ω    -60.00 -16.00   1.00    2.00    --  -40.91  77.00-150.00   44
  4  ω     14.00  83.00   1.00    2.00    --   40.91  57.00 150.00   69
  5  ω     34.00  81.00   1.00    2.00    --   40.91 -99.00  30.00   47
  6  ω     32.00 109.00   1.00    8.00    --  105.15-111.00 150.00   77
  7  ω     29.00 130.00   1.00    8.00    --  105.15 -30.00 150.00  101
  8  ω     43.00  72.00   1.00    8.00    --  105.15 -94.00 -90.00   29
  9  ω    104.00 130.00   1.00    8.00    --  105.15 111.00-150.00   26
 10  ω     27.00  71.00   1.00    8.00    --  105.15 -94.00-180.00   44
 11  ω    144.00 172.00   1.00    8.00    --  105.15 111.00-150.00   28
 12  ω     59.00 120.00   1.00    8.00    --  105.15  15.00-150.00   61
 13  ω    132.00 178.00   1.00    8.00    --  105.15  15.00-150.00   46
 14  ω     34.00 109.00   1.00    8.00    --  105.15-111.00  60.00   75
 15  ω     23.00  75.00   1.00    8.00    --  105.15 -94.00   0.00   52
 16  ω     32.00 106.00   1.00    8.00    --  105.15-111.00 -30.00   74
 17  ω    101.00 133.00   1.00    8.00    --  105.15 -30.00-120.00   32
 18  ω     67.00  93.00   1.00    8.00    --  105.15 -30.00-120.00   26
 19  ω     54.00 109.00   1.00    8.00    --  105.15-111.00-120.00   55
 20  ω    153.00 178.00   1.00    8.00    --  105.15  77.00-180.00   25
 21  ω     78.00 166.00   1.00    8.00    --  105.15  30.00 120.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0402608000
_diffrn_orient_matrix_UB_12      -0.0206505000
_diffrn_orient_matrix_UB_13      -0.0487586000
_diffrn_orient_matrix_UB_21      0.0405637000
_diffrn_orient_matrix_UB_22      0.0719407000
_diffrn_orient_matrix_UB_23      -0.0297399000
_diffrn_orient_matrix_UB_31      0.1204445000
_diffrn_orient_matrix_UB_32      -0.0325003000
_diffrn_orient_matrix_UB_33      -0.0066585000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20351
_reflns_number_total             23035
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         23035
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.007
_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)+(0.0315P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          ?
_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
 P8-C77 \\sim P8-C75
 with sigma of 0.02
 C77-C78 \\sim C76-C75
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P8 \\sim C75 \\sim C76 \\sim C77 \\sim C78: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=1-FVAR(1)
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(1)
 Fixed X: U1(0.71282) U2(0.30764)
 Fixed Y: U1(0.760241) U2(0.75728)
 Fixed Z: U1(0.088261) U2(0.588409)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C57(H57A,H57B), C59(H59A,H59B),
  C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C65(H65A,H65B), C67(H67A,
 H67B), C69(H69A,H69B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B),
 C75(H75A,H75B), C77(H77A,H77B)
5.b 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), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C),
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,
 H60C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C70(H70A,
 H70B,H70C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.712820 0.760241 0.088261 0.01942(3) Uani 1 1 d . . . . .
Fe1 Fe 0.76087(4) 0.74100(3) -0.10433(2) 0.01831(10) Uani 1 1 d . . . . .
P1 P 0.95260(8) 0.74745(5) -0.09960(3) 0.02489(18) Uani 1 1 d . . . . .
P2 P 0.80159(8) 0.64699(4) -0.13705(3) 0.02223(17) Uani 1 1 d . . . . .
P3 P 0.74027(8) 0.84004(4) -0.16076(3) 0.02487(18) Uani 1 1 d . . . . .
P4 P 0.56994(8) 0.73241(5) -0.11166(3) 0.02506(18) Uani 1 1 d . . . . .
Si1 Si 0.80031(10) 0.58237(5) 0.11012(4) 0.0319(2) Uani 1 1 d . . . . .
Si2 Si 0.93128(9) 0.66665(6) 0.17053(4) 0.0323(2) Uani 1 1 d . . . . .
Si3 Si 0.85443(11) 0.92073(6) 0.07386(4) 0.0349(2) Uani 1 1 d . . . . .
Si4 Si 0.72229(11) 0.88786(6) 0.17013(5) 0.0383(3) Uani 1 1 d . . . . .
Si5 Si 0.43396(10) 0.81967(6) 0.06602(4) 0.0320(2) Uani 1 1 d . . . . .
Si6 Si 0.44097(9) 0.68807(6) 0.14360(4) 0.0316(2) Uani 1 1 d . . . . .
N1 N 0.7368(3) 0.74819(18) 0.00003(12) 0.0281(7) Uani 1 1 d . . . . .
N2 N 0.7458(3) 0.74432(15) -0.04161(11) 0.0221(6) Uani 1 1 d . . . . .
N3 N 0.8263(3) 0.66210(16) 0.12718(11) 0.0255(6) Uani 1 1 d . . . . .
N4 N 0.7657(3) 0.86557(16) 0.11469(12) 0.0271(6) Uani 1 1 d . . . . .
N5 N 0.5116(3) 0.75138(17) 0.10117(12) 0.0277(6) Uani 1 1 d . . . . .
C1 C 0.7758(5) 0.5067(2) 0.1644(2) 0.0509(12) Uani 1 1 d . . . . .
H1A H 0.704461 0.515563 0.182017 0.076 Uiso 1 1 calc R U . . .
H1B H 0.841300 0.502678 0.187365 0.076 Uiso 1 1 calc R U . . .
H1C H 0.768841 0.462463 0.152028 0.076 Uiso 1 1 calc R U . . .
C2 C 0.6679(4) 0.5894(3) 0.0700(2) 0.0462(11) Uani 1 1 d . . . . .
H2A H 0.681863 0.622756 0.038618 0.069 Uiso 1 1 calc R U . . .
H2B H 0.602176 0.606288 0.087600 0.069 Uiso 1 1 calc R U . . .
H2C H 0.650559 0.542699 0.062883 0.069 Uiso 1 1 calc R U . . .
C3 C 0.9202(5) 0.5526(3) 0.07211(18) 0.0485(12) Uani 1 1 d . . . . .
H3A H 0.987687 0.538325 0.093376 0.073 Uiso 1 1 calc R U . . .
H3B H 0.941077 0.591561 0.044861 0.073 Uiso 1 1 calc R U . . .
H3C H 0.894480 0.512247 0.058204 0.073 Uiso 1 1 calc R U . . .
C4 C 1.0093(4) 0.7532(3) 0.1556(2) 0.0460(11) Uani 1 1 d . . . . .
H4A H 0.952944 0.792400 0.152195 0.069 Uiso 1 1 calc R U . . .
H4B H 1.052367 0.756049 0.124213 0.069 Uiso 1 1 calc R U . . .
H4C H 1.063168 0.756159 0.182556 0.069 Uiso 1 1 calc R U . . .
C5 C 1.0491(4) 0.5972(3) 0.1763(2) 0.0548(13) Uani 1 1 d . . . . .
H5A H 1.095030 0.604255 0.145416 0.082 Uiso 1 1 calc R U . . .
H5B H 1.014580 0.550107 0.182059 0.082 Uiso 1 1 calc R U . . .
H5C H 1.099239 0.600909 0.204367 0.082 Uiso 1 1 calc R U . . .
C6 C 0.8675(5) 0.6592(4) 0.23460(18) 0.0576(14) Uani 1 1 d . . . . .
H6A H 0.819865 0.616736 0.242398 0.086 Uiso 1 1 calc R U . . .
H6B H 0.819348 0.701173 0.235868 0.086 Uiso 1 1 calc R U . . .
H6C H 0.929867 0.655670 0.259064 0.086 Uiso 1 1 calc R U . . .
C7 C 0.9773(5) 0.9601(3) 0.1038(2) 0.0535(13) Uani 1 1 d . . . . .
H7A H 1.026705 0.921916 0.121907 0.080 Uiso 1 1 calc R U . . .
H7B H 0.945981 0.988478 0.127067 0.080 Uiso 1 1 calc R U . . .
H7C H 1.023009 0.990266 0.077876 0.080 Uiso 1 1 calc R U . . .
C8 C 0.9233(5) 0.8688(3) 0.02909(18) 0.0476(11) Uani 1 1 d . . . . .
H8A H 0.862694 0.848330 0.011703 0.071 Uiso 1 1 calc R U . . .
H8B H 0.972278 0.830811 0.047649 0.071 Uiso 1 1 calc R U . . .
H8C H 0.970601 0.900448 0.004668 0.071 Uiso 1 1 calc R U . . .
C9 C 0.7753(5) 0.9990(3) 0.0353(2) 0.0565(14) Uani 1 1 d . . . . .
H9A H 0.738830 1.027383 0.057532 0.085 Uiso 1 1 calc R U . . .
H9B H 0.715665 0.982077 0.015429 0.085 Uiso 1 1 calc R U . . .
H9C H 0.830241 1.028185 0.013083 0.085 Uiso 1 1 calc R U . . .
C10 C 0.8405(5) 0.8845(4) 0.2179(2) 0.0675(18) Uani 1 1 d . . . . .
H10A H 0.900135 0.918836 0.204607 0.101 Uiso 1 1 calc R U . . .
H10B H 0.875076 0.836792 0.225237 0.101 Uiso 1 1 calc R U . . .
H10C H 0.807664 0.896093 0.248533 0.101 Uiso 1 1 calc R U . . .
C11 C 0.6148(4) 0.8235(3) 0.20281(17) 0.0442(10) Uani 1 1 d . . . . .
H11A H 0.652186 0.776882 0.212886 0.066 Uiso 1 1 calc R U . . .
H11B H 0.550607 0.820087 0.180267 0.066 Uiso 1 1 calc R U . . .
H11C H 0.585239 0.839696 0.232453 0.066 Uiso 1 1 calc R U . . .
C12 C 0.6530(6) 0.9777(3) 0.1622(3) 0.077(2) Uani 1 1 d . . . . .
H12A H 0.596709 0.983618 0.134969 0.115 Uiso 1 1 calc R U . . .
H12B H 0.712426 1.013924 0.154129 0.115 Uiso 1 1 calc R U . . .
H12C H 0.613373 0.982671 0.193186 0.115 Uiso 1 1 calc R U . . .
C13 C 0.5267(4) 0.8685(2) 0.01451(19) 0.0433(10) Uani 1 1 d . . . . .
H13A H 0.553799 0.835867 -0.006711 0.065 Uiso 1 1 calc R U . . .
H13B H 0.593483 0.887956 0.028803 0.065 Uiso 1 1 calc R U . . .
H13C H 0.481544 0.907159 -0.005537 0.065 Uiso 1 1 calc R U . . .
C14 C 0.3027(4) 0.7901(3) 0.0362(2) 0.0507(12) Uani 1 1 d . . . . .
H14A H 0.244995 0.772726 0.061993 0.076 Uiso 1 1 calc R U . . .
H14B H 0.324722 0.751969 0.018691 0.076 Uiso 1 1 calc R U . . .
H14C H 0.269937 0.830081 0.012335 0.076 Uiso 1 1 calc R U . . .
C15 C 0.3830(6) 0.8890(3) 0.1006(2) 0.0628(17) Uani 1 1 d . . . . .
H15A H 0.449843 0.910588 0.113264 0.094 Uiso 1 1 calc R U . . .
H15B H 0.333714 0.867380 0.128698 0.094 Uiso 1 1 calc R U . . .
H15C H 0.338533 0.925526 0.078132 0.094 Uiso 1 1 calc R U . . .
C16 C 0.3644(5) 0.6216(3) 0.1137(3) 0.0589(15) Uani 1 1 d . . . . .
H16A H 0.420602 0.597581 0.095405 0.088 Uiso 1 1 calc R U . . .
H16B H 0.305717 0.645930 0.090606 0.088 Uiso 1 1 calc R U . . .
H16C H 0.326963 0.586536 0.139650 0.088 Uiso 1 1 calc R U . . .
C17 C 0.3263(4) 0.7271(3) 0.17917(18) 0.0423(10) Uani 1 1 d . . . . .
H17A H 0.268513 0.752195 0.155881 0.063 Uiso 1 1 calc R U . . .
H17B H 0.361379 0.760386 0.197401 0.063 Uiso 1 1 calc R U . . .
H17C H 0.288765 0.689200 0.202865 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5414(4) 0.6376(3) 0.19207(19) 0.0445(11) Uani 1 1 d . . . . .
H18A H 0.548847 0.663249 0.219488 0.067 Uiso 1 1 calc R U . . .
H18B H 0.617608 0.632626 0.177010 0.067 Uiso 1 1 calc R U . . .
H18C H 0.510041 0.590506 0.204973 0.067 Uiso 1 1 calc R U . . .
C19 C 1.1244(4) 0.6650(3) -0.03343(19) 0.0430(10) Uani 1 1 d . . . . .
H19A H 1.139992 0.644669 0.001689 0.065 Uiso 1 1 calc R U . . .
H19B H 1.185560 0.698312 -0.046658 0.065 Uiso 1 1 calc R U . . .
H19C H 1.122523 0.627077 -0.052621 0.065 Uiso 1 1 calc R U . . .
C20 C 1.0073(4) 0.7043(3) -0.03763(17) 0.0400(10) Uani 1 1 d . . . . .
H20A H 1.011316 0.741136 -0.017034 0.048 Uiso 1 1 calc R U . . .
H20B H 0.948405 0.670005 -0.022043 0.048 Uiso 1 1 calc R U . . .
C21 C 1.0306(4) 0.8327(2) -0.11183(19) 0.0419(10) Uani 1 1 d . . . . .
H21A H 1.012781 0.856917 -0.146411 0.050 Uiso 1 1 calc R U . . .
H21B H 0.997389 0.862554 -0.089347 0.050 Uiso 1 1 calc R U . . .
C22 C 1.1588(5) 0.8318(3) -0.1061(3) 0.0605(15) Uani 1 1 d . . . . .
H22A H 1.178575 0.814963 -0.070903 0.091 Uiso 1 1 calc R U . . .
H22B H 1.188276 0.879700 -0.117364 0.091 Uiso 1 1 calc R U . . .
H22C H 1.193879 0.799954 -0.126200 0.091 Uiso 1 1 calc R U . . .
C23 C 1.0232(3) 0.6979(2) -0.14305(16) 0.0319(8) Uani 1 1 d . . . . .
H23A H 1.017312 0.724783 -0.177774 0.038 Uiso 1 1 calc R U . . .
H23B H 1.106104 0.689442 -0.134692 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9602(3) 0.6280(2) -0.13734(16) 0.0320(8) Uani 1 1 d . . . . .
H24A H 0.982950 0.596272 -0.105764 0.038 Uiso 1 1 calc R U . . .
H24B H 0.980581 0.604321 -0.165372 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7789(4) 0.5385(2) -0.05226(16) 0.0380(10) Uani 1 1 d . . . . .
H25A H 0.756324 0.577598 -0.035812 0.057 Uiso 1 1 calc R U . . .
H25B H 0.862298 0.529389 -0.048465 0.057 Uiso 1 1 calc R U . . .
H25C H 0.736884 0.495825 -0.036942 0.057 Uiso 1 1 calc R U . . .
C26 C 0.7494(4) 0.55818(19) -0.10763(15) 0.0311(8) Uani 1 1 d . . . . .
H26A H 0.664421 0.557008 -0.111550 0.037 Uiso 1 1 calc R U . . .
H26B H 0.784479 0.522494 -0.125119 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7724(4) 0.6513(2) -0.20440(14) 0.0285(8) Uani 1 1 d . . . . .
H27A H 0.698224 0.677332 -0.212382 0.034 Uiso 1 1 calc R U . . .
H27B H 0.833646 0.680210 -0.223741 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7658(4) 0.5822(2) -0.22335(17) 0.0397(10) Uani 1 1 d . . . . .
H28A H 0.698900 0.555398 -0.208161 0.060 Uiso 1 1 calc R U . . .
H28B H 0.836701 0.554190 -0.214353 0.060 Uiso 1 1 calc R U . . .
H28C H 0.757506 0.592597 -0.259728 0.060 Uiso 1 1 calc R U . . .
C29 C 0.8067(5) 0.8495(2) -0.22347(15) 0.0394(10) Uani 1 1 d . . . . .
H29A H 0.891685 0.845279 -0.219256 0.047 Uiso 1 1 calc R U . . .
H29B H 0.782074 0.809015 -0.238094 0.047 Uiso 1 1 calc R U . . .
C30 C 0.7808(6) 0.9171(3) -0.26113(19) 0.0613(16) Uani 1 1 d . . . . .
H30A H 0.818596 0.957018 -0.250793 0.092 Uiso 1 1 calc R U . . .
H30B H 0.696965 0.925722 -0.262821 0.092 Uiso 1 1 calc R U . . .
H30C H 0.810022 0.912063 -0.294062 0.092 Uiso 1 1 calc R U . . .
C31 C 0.7772(4) 0.92597(19) -0.14422(15) 0.0326(8) Uani 1 1 d . . . . .
H31A H 0.862105 0.932037 -0.146857 0.039 Uiso 1 1 calc R U . . .
H31B H 0.740660 0.964843 -0.168533 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7383(4) 0.9316(2) -0.09236(17) 0.0402(10) Uani 1 1 d . . . . .
H32A H 0.764717 0.889540 -0.068603 0.060 Uiso 1 1 calc R U . . .
H32B H 0.653690 0.934974 -0.091288 0.060 Uiso 1 1 calc R U . . .
H32C H 0.771317 0.974010 -0.083448 0.060 Uiso 1 1 calc R U . . .
C33 C 0.5849(4) 0.8579(2) -0.17621(18) 0.0404(10) Uani 1 1 d . . . . .
H33A H 0.569374 0.909584 -0.183538 0.048 Uiso 1 1 calc R U . . .
H33B H 0.565235 0.838761 -0.206159 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5110(4) 0.8227(2) -0.1319(2) 0.0397(10) Uani 1 1 d . . . . .
H34A H 0.429190 0.821211 -0.141994 0.048 Uiso 1 1 calc R U . . .
H34B H 0.515218 0.849402 -0.104501 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5032(4) 0.6869(2) -0.15770(16) 0.0350(9) Uani 1 1 d . . . . .
H35A H 0.533922 0.708028 -0.191133 0.042 Uiso 1 1 calc R U . . .
H35B H 0.529017 0.636664 -0.150221 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3701(4) 0.6887(3) -0.1605(2) 0.0483(11) Uani 1 1 d . . . . .
H36A H 0.337682 0.668786 -0.127626 0.072 Uiso 1 1 calc R U . . .
H36B H 0.345165 0.660721 -0.184775 0.072 Uiso 1 1 calc R U . . .
H36C H 0.342924 0.737809 -0.171024 0.072 Uiso 1 1 calc R U . . .
C37 C 0.4819(4) 0.6990(3) -0.05527(16) 0.0371(9) Uani 1 1 d . . . . .
H37A H 0.513352 0.718231 -0.027129 0.045 Uiso 1 1 calc R U . . .
H37B H 0.401948 0.717800 -0.061198 0.045 Uiso 1 1 calc R U . . .
C38 C 0.4772(5) 0.6189(3) -0.03985(19) 0.0497(12) Uani 1 1 d . . . . .
H38A H 0.434124 0.606226 -0.008384 0.075 Uiso 1 1 calc R U . . .
H38B H 0.556030 0.599257 -0.035392 0.075 Uiso 1 1 calc R U . . .
H38C H 0.438334 0.599445 -0.065832 0.075 Uiso 1 1 calc R U . . .
U2 U 0.307640 0.757280 0.588409 0.01946(3) Uani 1 1 d . . . . .
Fe2 Fe 0.25982(4) 0.72628(2) 0.39744(2) 0.01800(10) Uani 1 1 d . . . . .
P5 P 0.45000(8) 0.73749(4) 0.38392(3) 0.02171(16) Uani 1 1 d . . . . .
P6 P 0.24584(8) 0.82112(4) 0.33716(3) 0.02286(17) Uani 1 1 d . . . . .
P7 P 0.25085(8) 0.62380(4) 0.37225(3) 0.02364(17) Uani 1 1 d . . . . .
P8 P 0.06840(8) 0.71374(5) 0.40621(4) 0.02789(19) Uani 1 1 d D U . . .
Si7 Si 0.56131(9) 0.84472(5) 0.55713(4) 0.0276(2) Uani 1 1 d . . . . .
Si8 Si 0.59992(9) 0.71836(5) 0.63738(4) 0.0268(2) Uani 1 1 d . . . . .
Si9 Si 0.27936(9) 0.57252(5) 0.61804(4) 0.0269(2) Uani 1 1 d . . . . .
Si10 Si 0.11897(10) 0.64723(6) 0.67591(4) 0.0319(2) Uani 1 1 d . . . . .
Si11 Si 0.25964(11) 0.88305(7) 0.67281(5) 0.0393(3) Uani 1 1 d . . . . .
Si12 Si 0.12240(11) 0.89998(6) 0.57923(4) 0.0372(3) Uani 1 1 d . . . . .
N6 N 0.2864(3) 0.73886(17) 0.50023(12) 0.0275(6) Uani 1 1 d . . . . .
N7 N 0.2758(3) 0.73354(15) 0.45966(11) 0.0221(6) Uani 1 1 d . . . . .
N8 N 0.5073(3) 0.77056(16) 0.59590(11) 0.0240(6) Uani 1 1 d . . . . .
N9 N 0.2255(3) 0.65050(15) 0.63141(11) 0.0238(6) Uani 1 1 d . . . . .
N10 N 0.2267(3) 0.85582(17) 0.61840(13) 0.0293(7) Uani 1 1 d . . . . .
C39 C 0.5888(5) 0.9207(2) 0.5889(2) 0.0489(12) Uani 1 1 d . . . . .
H39A H 0.650308 0.907478 0.613616 0.073 Uiso 1 1 calc R U . . .
H39B H 0.517844 0.932365 0.605730 0.073 Uiso 1 1 calc R U . . .
H39C H 0.612564 0.961969 0.564111 0.073 Uiso 1 1 calc R U . . .
C40 C 0.4527(4) 0.8804(2) 0.50737(16) 0.0374(9) Uani 1 1 d . . . . .
H40A H 0.383525 0.897241 0.522767 0.056 Uiso 1 1 calc R U . . .
H40B H 0.431409 0.842738 0.489775 0.056 Uiso 1 1 calc R U . . .
H40C H 0.486523 0.919688 0.483621 0.056 Uiso 1 1 calc R U . . .
C41 C 0.6996(4) 0.8266(3) 0.52523(19) 0.0435(10) Uani 1 1 d . . . . .
H41A H 0.690560 0.784862 0.510092 0.065 Uiso 1 1 calc R U . . .
H41B H 0.762271 0.817742 0.549718 0.065 Uiso 1 1 calc R U . . .
H41C H 0.718437 0.867618 0.499216 0.065 Uiso 1 1 calc R U . . .
C42 C 0.6987(4) 0.6599(2) 0.60724(18) 0.0383(9) Uani 1 1 d . . . . .
H42A H 0.755652 0.689207 0.586161 0.057 Uiso 1 1 calc R U . . .
H42B H 0.653004 0.634286 0.586704 0.057 Uiso 1 1 calc R U . . .
H42C H 0.738931 0.625969 0.633165 0.057 Uiso 1 1 calc R U . . .
C43 C 0.6987(4) 0.7710(2) 0.67008(16) 0.0342(9) Uani 1 1 d . . . . .
H43A H 0.652389 0.802986 0.686547 0.051 Uiso 1 1 calc R U . . .
H43B H 0.750912 0.798822 0.645638 0.051 Uiso 1 1 calc R U . . .
H43C H 0.744211 0.738688 0.695083 0.051 Uiso 1 1 calc R U . . .
C44 C 0.5161(4) 0.6593(2) 0.68801(17) 0.0383(9) Uani 1 1 d . . . . .
H44A H 0.442035 0.647587 0.674689 0.057 Uiso 1 1 calc R U . . .
H44B H 0.501816 0.683969 0.715714 0.057 Uiso 1 1 calc R U . . .
H44C H 0.560768 0.615712 0.699997 0.057 Uiso 1 1 calc R U . . .
C45 C 0.3291(5) 0.5060(2) 0.6744(2) 0.0471(11) Uani 1 1 d . . . . .
H45A H 0.262654 0.491083 0.696228 0.071 Uiso 1 1 calc R U . . .
H45B H 0.386627 0.527613 0.692570 0.071 Uiso 1 1 calc R U . . .
H45C H 0.363691 0.464648 0.663504 0.071 Uiso 1 1 calc R U . . .
C46 C 0.1746(4) 0.5261(2) 0.58364(18) 0.0429(10) Uani 1 1 d . . . . .
H46A H 0.141370 0.560137 0.555722 0.064 Uiso 1 1 calc R U . . .
H46B H 0.112605 0.505780 0.606422 0.064 Uiso 1 1 calc R U . . .
H46C H 0.215284 0.488223 0.570852 0.064 Uiso 1 1 calc R U . . .
C47 C 0.4085(4) 0.5910(2) 0.57610(18) 0.0385(10) Uani 1 1 d . . . . .
H47A H 0.466207 0.616036 0.591850 0.058 Uiso 1 1 calc R U . . .
H47B H 0.384972 0.620346 0.544189 0.058 Uiso 1 1 calc R U . . .
H47C H 0.441973 0.546165 0.570271 0.058 Uiso 1 1 calc R U . . .
C48 C 0.0290(5) 0.5644(3) 0.6869(3) 0.0618(16) Uani 1 1 d . . . . .
H48A H 0.079746 0.522748 0.696216 0.093 Uiso 1 1 calc R U . . .
H48B H -0.012456 0.561452 0.656224 0.093 Uiso 1 1 calc R U . . .
H48C H -0.026853 0.566219 0.713795 0.093 Uiso 1 1 calc R U . . .
C49 C 0.0118(4) 0.7214(3) 0.6594(2) 0.0552(14) Uani 1 1 d . . . . .
H49A H -0.031110 0.715777 0.629684 0.083 Uiso 1 1 calc R U . . .
H49B H 0.052443 0.766599 0.652542 0.083 Uiso 1 1 calc R U . . .
H49C H -0.042296 0.720918 0.687301 0.083 Uiso 1 1 calc R U . . .
C50 C 0.1827(5) 0.6540(3) 0.73757(17) 0.0479(12) Uani 1 1 d . . . . .
H50A H 0.222835 0.699068 0.734442 0.072 Uiso 1 1 calc R U . . .
H50B H 0.237824 0.614721 0.747965 0.072 Uiso 1 1 calc R U . . .
H50C H 0.120825 0.651599 0.762579 0.072 Uiso 1 1 calc R U . . .
C51 C 0.3899(4) 0.8350(3) 0.7030(2) 0.0524(13) Uani 1 1 d . . . . .
H51A H 0.456990 0.845635 0.680725 0.079 Uiso 1 1 calc R U . . .
H51B H 0.376312 0.783884 0.709559 0.079 Uiso 1 1 calc R U . . .
H51C H 0.404940 0.850171 0.734511 0.079 Uiso 1 1 calc R U . . .
C52 C 0.2896(6) 0.9801(3) 0.6629(3) 0.0715(18) Uani 1 1 d . . . . .
H52A H 0.217834 1.007128 0.653554 0.107 Uiso 1 1 calc R U . . .
H52B H 0.347098 0.992514 0.636205 0.107 Uiso 1 1 calc R U . . .
H52C H 0.319382 0.991522 0.693834 0.107 Uiso 1 1 calc R U . . .
C53 C 0.1414(5) 0.8662(4) 0.7220(2) 0.0586(15) Uani 1 1 d . . . . .
H53A H 0.118057 0.816650 0.726940 0.088 Uiso 1 1 calc R U . . .
H53B H 0.074660 0.897212 0.711013 0.088 Uiso 1 1 calc R U . . .
H53C H 0.170475 0.876159 0.753478 0.088 Uiso 1 1 calc R U . . .
C54 C 0.1721(6) 0.9851(3) 0.5395(3) 0.0697(18) Uani 1 1 d . . . . .
H54A H 0.228213 0.974762 0.514680 0.105 Uiso 1 1 calc R U . . .
H54B H 0.208480 1.014130 0.560602 0.105 Uiso 1 1 calc R U . . .
H54C H 0.105448 1.010906 0.522404 0.105 Uiso 1 1 calc R U . . .
C55 C 0.0770(5) 0.8414(3) 0.53535(19) 0.0509(13) Uani 1 1 d . . . . .
H55A H 0.059376 0.794131 0.554500 0.076 Uiso 1 1 calc R U . . .
H55B H 0.140040 0.837625 0.511702 0.076 Uiso 1 1 calc R U . . .
H55C H 0.008112 0.861790 0.517005 0.076 Uiso 1 1 calc R U . . .
C56 C -0.0147(5) 0.9226(3) 0.6107(2) 0.0537(14) Uani 1 1 d . . . . .
H56A H 0.000686 0.959636 0.629678 0.080 Uiso 1 1 calc R U . . .
H56B H -0.042718 0.880270 0.633375 0.080 Uiso 1 1 calc R U . . .
H56C H -0.073590 0.939624 0.585392 0.080 Uiso 1 1 calc R U . . .
C57 C 0.5295(3) 0.6942(2) 0.33879(15) 0.0308(8) Uani 1 1 d . . . . .
H57A H 0.514670 0.642727 0.347531 0.037 Uiso 1 1 calc R U . . .
H57B H 0.496230 0.711833 0.305314 0.037 Uiso 1 1 calc R U . . .
C58 C 0.6611(4) 0.7042(3) 0.33497(18) 0.0409(10) Uani 1 1 d . . . . .
H58A H 0.697086 0.681471 0.366510 0.061 Uiso 1 1 calc R U . . .
H58B H 0.678019 0.754917 0.328153 0.061 Uiso 1 1 calc R U . . .
H58C H 0.692028 0.682688 0.307829 0.061 Uiso 1 1 calc R U . . .
C59 C 0.5486(3) 0.7216(2) 0.43751(15) 0.0302(8) Uani 1 1 d . . . . .
H59A H 0.623421 0.744216 0.426905 0.036 Uiso 1 1 calc R U . . .
H59B H 0.515680 0.744912 0.463874 0.036 Uiso 1 1 calc R U . . .
C60 C 0.5712(4) 0.6433(3) 0.45980(17) 0.0397(10) Uani 1 1 d . . . . .
H60A H 0.621537 0.639294 0.488933 0.060 Uiso 1 1 calc R U . . .
H60B H 0.609006 0.620386 0.434747 0.060 Uiso 1 1 calc R U . . .
H60C H 0.497600 0.620138 0.469993 0.060 Uiso 1 1 calc R U . . .
C61 C 0.4786(4) 0.8310(2) 0.35710(17) 0.0333(8) Uani 1 1 d . . . . .
H61A H 0.469332 0.860298 0.382923 0.040 Uiso 1 1 calc R U . . .
H61B H 0.558538 0.836233 0.343687 0.040 Uiso 1 1 calc R U . . .
C62 C 0.3907(4) 0.8542(2) 0.31510(16) 0.0331(8) Uani 1 1 d . . . . .
H62A H 0.414042 0.834909 0.285401 0.040 Uiso 1 1 calc R U . . .
H62B H 0.388250 0.906559 0.305558 0.040 Uiso 1 1 calc R U . . .
C63 C 0.1756(4) 0.8173(2) 0.27703(14) 0.0299(8) Uani 1 1 d . . . . .
H63A H 0.212282 0.777903 0.263801 0.036 Uiso 1 1 calc R U . . .
H63B H 0.093537 0.804873 0.284142 0.036 Uiso 1 1 calc R U . . .
C64 C 0.1781(5) 0.8833(2) 0.23564(17) 0.0461(11) Uani 1 1 d . . . . .
H64A H 0.128899 0.920512 0.245176 0.069 Uiso 1 1 calc R U . . .
H64B H 0.149353 0.871716 0.204617 0.069 Uiso 1 1 calc R U . . .
H64C H 0.257723 0.900136 0.230564 0.069 Uiso 1 1 calc R U . . .
C65 C 0.1808(4) 0.90317(19) 0.35163(15) 0.0304(8) Uani 1 1 d . . . . .
H65A H 0.193253 0.942636 0.322970 0.036 Uiso 1 1 calc R U . . .
H65B H 0.096360 0.896998 0.356421 0.036 Uiso 1 1 calc R U . . .
C66 C 0.2325(4) 0.9224(2) 0.39855(19) 0.0422(11) Uani 1 1 d . . . . .
H66A H 0.229487 0.881262 0.426032 0.063 Uiso 1 1 calc R U . . .
H66B H 0.187928 0.961774 0.407661 0.063 Uiso 1 1 calc R U . . .
H66C H 0.313121 0.936476 0.391985 0.063 Uiso 1 1 calc R U . . .
C67 C 0.2747(4) 0.6219(2) 0.30541(14) 0.0297(8) Uani 1 1 d . . . . .
H67A H 0.207891 0.646327 0.286665 0.036 Uiso 1 1 calc R U . . .
H67B H 0.343897 0.650448 0.294169 0.036 Uiso 1 1 calc R U . . .
C68 C 0.2912(4) 0.5502(2) 0.28997(17) 0.0411(10) Uani 1 1 d . . . . .
H68A H 0.228116 0.518801 0.303906 0.062 Uiso 1 1 calc R U . . .
H68B H 0.365345 0.528894 0.302624 0.062 Uiso 1 1 calc R U . . .
H68C H 0.290619 0.556813 0.253478 0.062 Uiso 1 1 calc R U . . .
C69 C 0.3355(4) 0.5459(2) 0.40412(16) 0.0353(9) Uani 1 1 d . . . . .
H69A H 0.317383 0.504673 0.388958 0.042 Uiso 1 1 calc R U . . .
H69B H 0.419003 0.555563 0.398857 0.042 Uiso 1 1 calc R U . . .
C70 C 0.3105(4) 0.5274(2) 0.45983(17) 0.0406(10) Uani 1 1 d . . . . .
H70A H 0.370979 0.495036 0.476315 0.061 Uiso 1 1 calc R U . . .
H70B H 0.235198 0.504443 0.465482 0.061 Uiso 1 1 calc R U . . .
H70C H 0.309293 0.570717 0.473600 0.061 Uiso 1 1 calc R U . . .
C71 C 0.1032(4) 0.5863(2) 0.37972(17) 0.0352(9) Uani 1 1 d . . . . .
H71A H 0.090853 0.555346 0.355337 0.042 Uiso 1 1 calc R U . . .
H71B H 0.092917 0.557922 0.413765 0.042 Uiso 1 1 calc R U . . .
C72 C 0.0184(4) 0.6476(2) 0.37087(18) 0.0384(9) Uani 1 1 d . . . . .
H72A H -0.059799 0.631227 0.382347 0.046 Uiso 1 1 calc R U . . .
H72B H 0.014740 0.668620 0.334827 0.046 Uiso 1 1 calc R U . . .
C73 C 0.0286(4) 0.6744(2) 0.47070(17) 0.0373(9) Uani 1 1 d . . . . .
H73A H 0.082386 0.634099 0.482351 0.045 Uiso 1 1 calc R U . . .
H73B H 0.042243 0.710092 0.491548 0.045 Uiso 1 1 calc R U . . .
C74 C -0.0954(5) 0.6476(3) 0.4810(2) 0.0605(16) Uani 1 1 d . . . . .
H74A H -0.104986 0.628404 0.516720 0.091 Uiso 1 1 calc R U . . .
H74B H -0.109844 0.610334 0.462040 0.091 Uiso 1 1 calc R U . . .
H74C H -0.150438 0.686889 0.470744 0.091 Uiso 1 1 calc R U . . .
C75 C -0.0470(4) 0.7816(3) 0.3859(2) 0.0327(13) Uani 0.831(11) 1 d D U P A 1
H75A H -0.027376 0.807756 0.351990 0.039 Uiso 0.831(11) 1 calc R U P A 1
H75B H -0.120626 0.756938 0.383520 0.039 Uiso 0.831(11) 1 calc R U P A 1
C76 C -0.0660(5) 0.8351(3) 0.4199(2) 0.0440(15) Uani 0.831(11) 1 d D U P A 1
H76A H -0.095670 0.810700 0.452362 0.066 Uiso 0.831(11) 1 calc R U P A 1
H76B H -0.122085 0.871451 0.404630 0.066 Uiso 0.831(11) 1 calc R U P A 1
H76C H 0.007585 0.857446 0.424630 0.066 Uiso 0.831(11) 1 calc R U P A 1
C77 C -0.0402(19) 0.7861(12) 0.4127(11) 0.035(5) Uani 0.169(11) 1 d D U P A 2
H77A H -0.098090 0.767269 0.438671 0.042 Uiso 0.169(11) 1 calc R U P A 2
H77B H 0.000054 0.825491 0.423526 0.042 Uiso 0.169(11) 1 calc R U P A 2
C78 C -0.102(3) 0.8140(14) 0.3634(11) 0.047(7) Uani 0.169(11) 1 d D U P A 2
H78A H -0.153679 0.853334 0.367159 0.071 Uiso 0.169(11) 1 calc R U P A 2
H78B H -0.146662 0.775902 0.354062 0.071 Uiso 0.169(11) 1 calc R U P A 2
H78C H -0.044182 0.830515 0.337337 0.071 Uiso 0.169(11) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
U1 Si5 3.4215(11) . ?
U1 N1 2.479(3) . ?
U1 N3 2.362(3) . ?
U1 N4 2.373(3) . ?
U1 N5 2.353(3) . ?
Fe1 P1 2.2278(11) . ?
Fe1 P2 2.2120(9) . ?
Fe1 P3 2.2163(10) . ?
Fe1 P4 2.2293(11) . ?
Fe1 N2 1.734(3) . ?
P1 C20 1.846(4) . ?
P1 C21 1.857(4) . ?
P1 C23 1.839(4) . ?
P2 C24 1.863(4) . ?
P2 C26 1.850(4) . ?
P2 C27 1.859(4) . ?
P3 C29 1.848(4) . ?
P3 C31 1.856(4) . ?
P3 C33 1.860(4) . ?
P4 C34 1.840(4) . ?
P4 C35 1.849(4) . ?
P4 C37 1.851(4) . ?
Si1 N3 1.721(3) . ?
Si1 C1 1.888(5) . ?
Si1 C2 1.878(5) . ?
Si1 C3 1.873(4) . ?
Si2 N3 1.718(4) . ?
Si2 C4 1.879(5) . ?
Si2 C5 1.879(5) . ?
Si2 C6 1.874(5) . ?
Si3 N4 1.725(3) . ?
Si3 C7 1.886(5) . ?
Si3 C8 1.887(5) . ?
Si3 C9 1.889(5) . ?
Si4 N4 1.721(3) . ?
Si4 C10 1.889(6) . ?
Si4 C11 1.864(5) . ?
Si4 C12 1.869(6) . ?
Si5 N5 1.715(3) . ?
Si5 C13 1.872(5) . ?
Si5 C14 1.876(5) . ?
Si5 C15 1.866(5) . ?
Si6 N5 1.720(4) . ?
Si6 C16 1.884(5) . ?
Si6 C17 1.870(4) . ?
Si6 C18 1.879(5) . ?
N1 N2 1.158(5) . ?
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 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.533(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.491(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.522(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.526(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.523(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.520(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.506(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.526(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.539(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.520(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
U2 Si7 3.4229(10) . ?
U2 Si12 3.4262(10) . ?
U2 N6 2.517(3) . ?
U2 N8 2.341(3) . ?
U2 N9 2.368(3) . ?
U2 N10 2.383(3) . ?
Fe2 P5 2.2326(10) . ?
Fe2 P6 2.2119(10) . ?
Fe2 P7 2.2173(9) . ?
Fe2 P8 2.2351(11) . ?
Fe2 N7 1.744(3) . ?
P5 C57 1.848(4) . ?
P5 C59 1.838(4) . ?
P5 C61 1.840(4) . ?
P6 C62 1.855(4) . ?
P6 C63 1.854(4) . ?
P6 C65 1.848(4) . ?
P7 C67 1.851(4) . ?
P7 C69 1.850(4) . ?
P7 C71 1.858(4) . ?
P8 C72 1.845(4) . ?
P8 C73 1.834(4) . ?
P8 C75 1.861(5) . ?
P8 C77 1.893(16) . ?
Si7 N8 1.725(3) . ?
Si7 C39 1.874(5) . ?
Si7 C40 1.879(4) . ?
Si7 C41 1.874(5) . ?
Si8 N8 1.726(3) . ?
Si8 C42 1.884(4) . ?
Si8 C43 1.882(4) . ?
Si8 C44 1.882(5) . ?
Si9 N9 1.719(3) . ?
Si9 C45 1.887(5) . ?
Si9 C46 1.879(5) . ?
Si9 C47 1.869(4) . ?
Si10 N9 1.716(3) . ?
Si10 C48 1.890(5) . ?
Si10 C49 1.865(5) . ?
Si10 C50 1.873(5) . ?
Si11 N10 1.718(3) . ?
Si11 C51 1.866(5) . ?
Si11 C52 1.873(6) . ?
Si11 C53 1.894(5) . ?
Si12 N10 1.719(4) . ?
Si12 C54 1.876(6) . ?
Si12 C55 1.883(5) . ?
Si12 C56 1.881(5) . ?
N6 N7 1.141(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.536(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.531(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.534(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.528(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.531(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.530(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.520(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.504(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.536(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.530(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.526(19) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

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
N1 U1 Si5 90.81(8) . . ?
N3 U1 Si5 143.37(8) . . ?
N3 U1 N1 99.42(11) . . ?
N3 U1 N4 111.66(12) . . ?
N4 U1 Si5 92.04(8) . . ?
N4 U1 N1 121.06(11) . . ?
N5 U1 Si5 27.33(8) . . ?
N5 U1 N1 103.20(11) . . ?
N5 U1 N3 116.36(11) . . ?
N5 U1 N4 105.48(11) . . ?
P1 Fe1 P4 177.72(4) . . ?
P2 Fe1 P1 83.57(4) . . ?
P2 Fe1 P3 113.51(4) . . ?
P2 Fe1 P4 94.41(4) . . ?
P3 Fe1 P1 95.12(4) . . ?
P3 Fe1 P4 84.71(4) . . ?
N2 Fe1 P1 91.14(10) . . ?
N2 Fe1 P2 127.44(10) . . ?
N2 Fe1 P3 119.04(10) . . ?
N2 Fe1 P4 90.93(10) . . ?
C20 P1 Fe1 112.02(15) . . ?
C20 P1 C21 102.6(2) . . ?
C21 P1 Fe1 122.91(16) . . ?
C23 P1 Fe1 110.40(14) . . ?
C23 P1 C20 104.3(2) . . ?
C23 P1 C21 102.8(2) . . ?
C24 P2 Fe1 111.70(13) . . ?
C26 P2 Fe1 121.20(13) . . ?
C26 P2 C24 99.65(19) . . ?
C26 P2 C27 103.02(18) . . ?
C27 P2 Fe1 118.72(12) . . ?
C27 P2 C24 98.78(18) . . ?
C29 P3 Fe1 121.32(14) . . ?
C29 P3 C31 101.14(19) . . ?
C29 P3 C33 101.7(2) . . ?
C31 P3 Fe1 119.53(13) . . ?
C31 P3 C33 99.2(2) . . ?
C33 P3 Fe1 110.45(15) . . ?
C34 P4 Fe1 107.39(15) . . ?
C34 P4 C35 100.8(2) . . ?
C34 P4 C37 102.1(2) . . ?
C35 P4 Fe1 122.85(14) . . ?
C35 P4 C37 101.3(2) . . ?
C37 P4 Fe1 119.23(15) . . ?
N3 Si1 C1 114.2(2) . . ?
N3 Si1 C2 110.44(18) . . ?
N3 Si1 C3 113.3(2) . . ?
C2 Si1 C1 106.7(3) . . ?
C3 Si1 C1 106.0(2) . . ?
C3 Si1 C2 105.6(2) . . ?
N3 Si2 C4 111.3(2) . . ?
N3 Si2 C5 115.8(2) . . ?
N3 Si2 C6 111.3(2) . . ?
C5 Si2 C4 104.6(2) . . ?
C6 Si2 C4 107.2(3) . . ?
C6 Si2 C5 105.9(3) . . ?
N4 Si3 C7 115.2(2) . . ?
N4 Si3 C8 109.02(19) . . ?
N4 Si3 C9 113.5(2) . . ?
C7 Si3 C8 106.2(3) . . ?
C7 Si3 C9 105.1(3) . . ?
C8 Si3 C9 107.4(3) . . ?
N4 Si4 C10 115.0(2) . . ?
N4 Si4 C11 110.67(19) . . ?
N4 Si4 C12 113.4(3) . . ?
C11 Si4 C10 103.3(3) . . ?
C11 Si4 C12 106.9(3) . . ?
C12 Si4 C10 106.8(4) . . ?
N5 Si5 U1 39.05(11) . . ?
N5 Si5 C13 110.00(19) . . ?
N5 Si5 C14 113.6(2) . . ?
N5 Si5 C15 114.6(2) . . ?
C13 Si5 U1 72.30(14) . . ?
C13 Si5 C14 107.1(2) . . ?
C14 Si5 U1 136.42(17) . . ?
C15 Si5 U1 116.0(2) . . ?
C15 Si5 C13 104.4(3) . . ?
C15 Si5 C14 106.5(3) . . ?
N5 Si6 C16 113.2(2) . . ?
N5 Si6 C17 112.4(2) . . ?
N5 Si6 C18 112.33(19) . . ?
C17 Si6 C16 105.2(2) . . ?
C17 Si6 C18 105.6(2) . . ?
C18 Si6 C16 107.6(3) . . ?
N2 N1 U1 177.9(3) . . ?
N1 N2 Fe1 178.3(3) . . ?
Si1 N3 U1 116.78(17) . . ?
Si2 N3 U1 123.76(16) . . ?
Si2 N3 Si1 119.46(17) . . ?
Si3 N4 U1 114.98(16) . . ?
Si4 N4 U1 124.45(17) . . ?
Si4 N4 Si3 120.57(19) . . ?
Si5 N5 U1 113.62(17) . . ?
Si5 N5 Si6 119.61(19) . . ?
Si6 N5 U1 126.65(17) . . ?
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 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
P1 C20 H20A 107.4 . . ?
P1 C20 H20B 107.4 . . ?
C19 C20 P1 119.7(3) . . ?
C19 C20 H20A 107.4 . . ?
C19 C20 H20B 107.4 . . ?
H20A C20 H20B 106.9 . . ?
P1 C21 H21A 107.6 . . ?
P1 C21 H21B 107.6 . . ?
H21A C21 H21B 107.0 . . ?
C22 C21 P1 119.0(4) . . ?
C22 C21 H21A 107.6 . . ?
C22 C21 H21B 107.6 . . ?
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 110.5 . . ?
P1 C23 H23B 110.5 . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 P1 106.4(3) . . ?
C24 C23 H23A 110.5 . . ?
C24 C23 H23B 110.5 . . ?
P2 C24 H24A 110.0 . . ?
P2 C24 H24B 110.0 . . ?
C23 C24 P2 108.3(3) . . ?
C23 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
P2 C26 H26A 109.1 . . ?
P2 C26 H26B 109.1 . . ?
C25 C26 P2 112.5(3) . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
P2 C27 H27A 107.7 . . ?
P2 C27 H27B 107.7 . . ?
H27A C27 H27B 107.1 . . ?
C28 C27 P2 118.4(3) . . ?
C28 C27 H27A 107.7 . . ?
C28 C27 H27B 107.7 . . ?
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 107.9 . . ?
P3 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
C30 C29 P3 117.8(3) . . ?
C30 C29 H29A 107.9 . . ?
C30 C29 H29B 107.9 . . ?
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 109.0 . . ?
P3 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 P3 112.9(3) . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
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 109.9 . . ?
P3 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 P3 109.0(3) . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
P4 C34 H34A 110.4 . . ?
P4 C34 H34B 110.4 . . ?
C33 C34 P4 106.6(3) . . ?
C33 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
P4 C35 H35A 108.0 . . ?
P4 C35 H35B 108.0 . . ?
H35A C35 H35B 107.3 . . ?
C36 C35 P4 117.1(3) . . ?
C36 C35 H35A 108.0 . . ?
C36 C35 H35B 108.0 . . ?
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 . . ?
P4 C37 H37A 108.5 . . ?
P4 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 P4 115.3(3) . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si7 U2 Si12 99.30(3) . . ?
N6 U2 Si7 90.52(8) . . ?
N6 U2 Si12 97.13(8) . . ?
N8 U2 Si7 27.47(8) . . ?
N8 U2 Si12 120.78(8) . . ?
N8 U2 N6 103.24(10) . . ?
N8 U2 N9 117.49(11) . . ?
N8 U2 N10 103.52(11) . . ?
N9 U2 Si7 144.58(8) . . ?
N9 U2 Si12 113.00(8) . . ?
N9 U2 N6 99.17(11) . . ?
N9 U2 N10 110.31(11) . . ?
N10 U2 Si7 91.40(9) . . ?
N10 U2 Si12 27.67(9) . . ?
N10 U2 N6 123.95(11) . . ?
P5 Fe2 P8 176.46(4) . . ?
P6 Fe2 P5 84.42(4) . . ?
P6 Fe2 P7 114.82(4) . . ?
P6 Fe2 P8 94.05(4) . . ?
P7 Fe2 P5 94.31(4) . . ?
P7 Fe2 P8 83.43(4) . . ?
N7 Fe2 P5 91.33(10) . . ?
N7 Fe2 P6 121.44(10) . . ?
N7 Fe2 P7 123.74(10) . . ?
N7 Fe2 P8 92.19(10) . . ?
C57 P5 Fe2 123.02(14) . . ?
C59 P5 Fe2 119.15(13) . . ?
C59 P5 C57 101.71(18) . . ?
C59 P5 C61 101.2(2) . . ?
C61 P5 Fe2 108.11(13) . . ?
C61 P5 C57 100.08(19) . . ?
C62 P6 Fe2 111.31(13) . . ?
C63 P6 Fe2 121.30(13) . . ?
C63 P6 C62 100.8(2) . . ?
C65 P6 Fe2 118.83(13) . . ?
C65 P6 C62 99.73(19) . . ?
C65 P6 C63 101.45(18) . . ?
C67 P7 Fe2 119.15(13) . . ?
C67 P7 C71 98.94(19) . . ?
C69 P7 Fe2 120.62(14) . . ?
C69 P7 C67 102.80(18) . . ?
C69 P7 C71 99.6(2) . . ?
C71 P7 Fe2 112.03(13) . . ?
C72 P8 Fe2 109.95(15) . . ?
C72 P8 C75 97.3(2) . . ?
C72 P8 C77 115.5(8) . . ?
C73 P8 Fe2 111.42(16) . . ?
C73 P8 C72 102.9(2) . . ?
C73 P8 C75 104.2(2) . . ?
C73 P8 C77 85.5(9) . . ?
C75 P8 Fe2 127.88(18) . . ?
C77 P8 Fe2 126.0(8) . . ?
N8 Si7 U2 38.75(10) . . ?
N8 Si7 C39 114.3(2) . . ?
N8 Si7 C40 109.77(18) . . ?
N8 Si7 C41 113.02(19) . . ?
C39 Si7 U2 115.81(18) . . ?
C39 Si7 C40 104.6(2) . . ?
C40 Si7 U2 72.33(14) . . ?
C41 Si7 U2 135.91(17) . . ?
C41 Si7 C39 106.9(3) . . ?
C41 Si7 C40 107.7(2) . . ?
N8 Si8 C42 113.49(18) . . ?
N8 Si8 C43 113.27(17) . . ?
N8 Si8 C44 110.72(18) . . ?
C43 Si8 C42 105.3(2) . . ?
C43 Si8 C44 106.0(2) . . ?
C44 Si8 C42 107.6(2) . . ?
N9 Si9 C45 114.4(2) . . ?
N9 Si9 C46 113.5(2) . . ?
N9 Si9 C47 109.65(17) . . ?
C46 Si9 C45 107.0(2) . . ?
C47 Si9 C45 106.1(2) . . ?
C47 Si9 C46 105.6(2) . . ?
N9 Si10 C48 115.2(2) . . ?
N9 Si10 C49 111.9(2) . . ?
N9 Si10 C50 110.6(2) . . ?
C49 Si10 C48 104.6(3) . . ?
C49 Si10 C50 107.2(3) . . ?
C50 Si10 C48 106.8(3) . . ?
N10 Si11 C51 111.2(2) . . ?
N10 Si11 C52 112.7(3) . . ?
N10 Si11 C53 114.0(2) . . ?
C51 Si11 C52 107.3(3) . . ?
C51 Si11 C53 105.2(3) . . ?
C52 Si11 C53 105.8(3) . . ?
N10 Si12 U2 40.07(10) . . ?
N10 Si12 C54 114.2(3) . . ?
N10 Si12 C55 108.47(19) . . ?
N10 Si12 C56 115.4(2) . . ?
C54 Si12 U2 116.53(19) . . ?
C54 Si12 C55 106.8(3) . . ?
C54 Si12 C56 105.9(3) . . ?
C55 Si12 U2 69.82(15) . . ?
C56 Si12 U2 136.98(19) . . ?
C56 Si12 C55 105.4(3) . . ?
N7 N6 U2 177.1(3) . . ?
N6 N7 Fe2 179.5(3) . . ?
Si7 N8 U2 113.78(15) . . ?
Si7 N8 Si8 118.75(19) . . ?
Si8 N8 U2 127.35(16) . . ?
Si9 N9 U2 117.52(14) . . ?
Si10 N9 U2 123.51(15) . . ?
Si10 N9 Si9 118.95(17) . . ?
Si11 N10 U2 127.39(17) . . ?
Si11 N10 Si12 120.33(17) . . ?
Si12 N10 U2 112.26(16) . . ?
Si7 C39 H39A 109.5 . . ?
Si7 C39 H39B 109.5 . . ?
Si7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si7 C40 H40A 109.5 . . ?
Si7 C40 H40B 109.5 . . ?
Si7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si7 C41 H41A 109.5 . . ?
Si7 C41 H41B 109.5 . . ?
Si7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si8 C42 H42A 109.5 . . ?
Si8 C42 H42B 109.5 . . ?
Si8 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si8 C43 H43A 109.5 . . ?
Si8 C43 H43B 109.5 . . ?
Si8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si8 C44 H44A 109.5 . . ?
Si8 C44 H44B 109.5 . . ?
Si8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si9 C45 H45A 109.5 . . ?
Si9 C45 H45B 109.5 . . ?
Si9 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si9 C46 H46A 109.5 . . ?
Si9 C46 H46B 109.5 . . ?
Si9 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si9 C47 H47A 109.5 . . ?
Si9 C47 H47B 109.5 . . ?
Si9 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si10 C48 H48A 109.5 . . ?
Si10 C48 H48B 109.5 . . ?
Si10 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si10 C49 H49A 109.5 . . ?
Si10 C49 H49B 109.5 . . ?
Si10 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si10 C50 H50A 109.5 . . ?
Si10 C50 H50B 109.5 . . ?
Si10 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si11 C51 H51A 109.5 . . ?
Si11 C51 H51B 109.5 . . ?
Si11 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si11 C52 H52A 109.5 . . ?
Si11 C52 H52B 109.5 . . ?
Si11 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si11 C53 H53A 109.5 . . ?
Si11 C53 H53B 109.5 . . ?
Si11 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si12 C54 H54A 109.5 . . ?
Si12 C54 H54B 109.5 . . ?
Si12 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si12 C55 H55A 109.5 . . ?
Si12 C55 H55B 109.5 . . ?
Si12 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si12 C56 H56A 109.5 . . ?
Si12 C56 H56B 109.5 . . ?
Si12 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
P5 C57 H57A 108.0 . . ?
P5 C57 H57B 108.0 . . ?
H57A C57 H57B 107.2 . . ?
C58 C57 P5 117.2(3) . . ?
C58 C57 H57A 108.0 . . ?
C58 C57 H57B 108.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
P5 C59 H59A 108.7 . . ?
P5 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 P5 114.4(3) . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
P5 C61 H61A 110.4 . . ?
P5 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C62 C61 P5 106.8(3) . . ?
C62 C61 H61A 110.4 . . ?
C62 C61 H61B 110.4 . . ?
P6 C62 H62A 109.9 . . ?
P6 C62 H62B 109.9 . . ?
C61 C62 P6 109.1(3) . . ?
C61 C62 H62A 109.9 . . ?
C61 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
P6 C63 H63A 107.8 . . ?
P6 C63 H63B 107.8 . . ?
H63A C63 H63B 107.1 . . ?
C64 C63 P6 118.2(3) . . ?
C64 C63 H63A 107.8 . . ?
C64 C63 H63B 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
P6 C65 H65A 109.2 . . ?
P6 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 P6 112.3(3) . . ?
C66 C65 H65A 109.2 . . ?
C66 C65 H65B 109.2 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
P7 C67 H67A 107.7 . . ?
P7 C67 H67B 107.7 . . ?
H67A C67 H67B 107.1 . . ?
C68 C67 P7 118.7(3) . . ?
C68 C67 H67A 107.7 . . ?
C68 C67 H67B 107.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
P7 C69 H69A 109.1 . . ?
P7 C69 H69B 109.1 . . ?
H69A C69 H69B 107.8 . . ?
C70 C69 P7 112.7(3) . . ?
C70 C69 H69A 109.1 . . ?
C70 C69 H69B 109.1 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
P7 C71 H71A 110.2 . . ?
P7 C71 H71B 110.2 . . ?
H71A C71 H71B 108.5 . . ?
C72 C71 P7 107.4(3) . . ?
C72 C71 H71A 110.2 . . ?
C72 C71 H71B 110.2 . . ?
P8 C72 H72A 110.2 . . ?
P8 C72 H72B 110.2 . . ?
C71 C72 P8 107.7(3) . . ?
C71 C72 H72A 110.2 . . ?
C71 C72 H72B 110.2 . . ?
H72A C72 H72B 108.5 . . ?
P8 C73 H73A 107.8 . . ?
P8 C73 H73B 107.8 . . ?
H73A C73 H73B 107.1 . . ?
C74 C73 P8 118.0(4) . . ?
C74 C73 H73A 107.8 . . ?
C74 C73 H73B 107.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
P8 C75 H75A 108.5 . . ?
P8 C75 H75B 108.5 . . ?
H75A C75 H75B 107.5 . . ?
C76 C75 P8 115.2(4) . . ?
C76 C75 H75A 108.5 . . ?
C76 C75 H75B 108.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
P8 C77 H77A 109.4 . . ?
P8 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
C78 C77 P8 111.0(17) . . ?
C78 C77 H77A 109.4 . . ?
C78 C77 H77B 109.4 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

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
U1 Si5 N5 Si6 176.2(3) . . . . ?
Fe1 P1 C20 C19 144.8(4) . . . . ?
Fe1 P1 C21 C22 178.0(4) . . . . ?
Fe1 P1 C23 C24 -44.5(3) . . . . ?
Fe1 P2 C24 C23 -31.1(3) . . . . ?
Fe1 P2 C26 C25 -51.7(3) . . . . ?
Fe1 P2 C27 C28 -162.0(3) . . . . ?
Fe1 P3 C29 C30 175.5(4) . . . . ?
Fe1 P3 C31 C32 -40.8(4) . . . . ?
Fe1 P3 C33 C34 25.8(3) . . . . ?
Fe1 P4 C34 C33 49.2(3) . . . . ?
Fe1 P4 C35 C36 -176.7(3) . . . . ?
Fe1 P4 C37 C38 -83.1(4) . . . . ?
P1 C23 C24 P2 45.5(3) . . . . ?
P3 C33 C34 P4 -46.1(4) . . . . ?
C1 Si1 N3 U1 -128.8(2) . . . . ?
C1 Si1 N3 Si2 51.3(3) . . . . ?
C2 Si1 N3 U1 -8.6(3) . . . . ?
C2 Si1 N3 Si2 171.5(2) . . . . ?
C3 Si1 N3 U1 109.6(2) . . . . ?
C3 Si1 N3 Si2 -70.2(3) . . . . ?
C4 Si2 N3 U1 -35.8(3) . . . . ?
C4 Si2 N3 Si1 144.0(2) . . . . ?
C5 Si2 N3 U1 -155.2(2) . . . . ?
C5 Si2 N3 Si1 24.6(3) . . . . ?
C6 Si2 N3 U1 83.8(3) . . . . ?
C6 Si2 N3 Si1 -96.4(3) . . . . ?
C7 Si3 N4 U1 -137.1(2) . . . . ?
C7 Si3 N4 Si4 42.5(3) . . . . ?
C8 Si3 N4 U1 -18.0(3) . . . . ?
C8 Si3 N4 Si4 161.7(2) . . . . ?
C9 Si3 N4 U1 101.6(2) . . . . ?
C9 Si3 N4 Si4 -78.7(3) . . . . ?
C10 Si4 N4 U1 109.9(3) . . . . ?
C10 Si4 N4 Si3 -69.6(3) . . . . ?
C11 Si4 N4 U1 -6.6(3) . . . . ?
C11 Si4 N4 Si3 173.8(2) . . . . ?
C12 Si4 N4 U1 -126.7(3) . . . . ?
C12 Si4 N4 Si3 53.7(3) . . . . ?
C13 Si5 N5 U1 15.8(3) . . . . ?
C13 Si5 N5 Si6 -168.0(2) . . . . ?
C14 Si5 N5 U1 135.7(2) . . . . ?
C14 Si5 N5 Si6 -48.0(3) . . . . ?
C15 Si5 N5 U1 -101.5(3) . . . . ?
C15 Si5 N5 Si6 74.7(3) . . . . ?
C16 Si6 N5 U1 -107.0(3) . . . . ?
C16 Si6 N5 Si5 77.3(3) . . . . ?
C17 Si6 N5 U1 134.0(2) . . . . ?
C17 Si6 N5 Si5 -41.7(3) . . . . ?
C18 Si6 N5 U1 15.1(3) . . . . ?
C18 Si6 N5 Si5 -160.7(2) . . . . ?
C20 P1 C21 C22 51.0(5) . . . . ?
C20 P1 C23 C24 76.0(3) . . . . ?
C21 P1 C20 C19 -81.5(4) . . . . ?
C21 P1 C23 C24 -177.3(3) . . . . ?
C23 P1 C20 C19 25.4(5) . . . . ?
C23 P1 C21 C22 -57.1(5) . . . . ?
C24 P2 C26 C25 71.1(3) . . . . ?
C24 P2 C27 C28 77.2(4) . . . . ?
C26 P2 C24 C23 -160.4(3) . . . . ?
C26 P2 C27 C28 -24.9(4) . . . . ?
C27 P2 C24 C23 94.7(3) . . . . ?
C27 P2 C26 C25 172.6(3) . . . . ?
C29 P3 C31 C32 -176.9(3) . . . . ?
C29 P3 C33 C34 155.9(3) . . . . ?
C31 P3 C29 C30 -49.4(5) . . . . ?
C31 P3 C33 C34 -100.6(3) . . . . ?
C33 P3 C29 C30 52.5(5) . . . . ?
C33 P3 C31 C32 79.1(4) . . . . ?
C34 P4 C35 C36 -57.6(4) . . . . ?
C34 P4 C37 C38 158.8(4) . . . . ?
C35 P4 C34 C33 -80.5(3) . . . . ?
C35 P4 C37 C38 55.1(4) . . . . ?
C37 P4 C34 C33 175.3(3) . . . . ?
C37 P4 C35 C36 47.1(4) . . . . ?
U2 Si7 N8 Si8 -176.3(3) . . . . ?
U2 Si12 N10 Si11 -178.6(4) . . . . ?
Fe2 P5 C57 C58 -177.6(3) . . . . ?
Fe2 P5 C59 C60 77.9(3) . . . . ?
Fe2 P5 C61 C62 -47.4(3) . . . . ?
Fe2 P6 C62 C61 -25.1(3) . . . . ?
Fe2 P6 C63 C64 -175.0(3) . . . . ?
Fe2 P6 C65 C66 48.9(4) . . . . ?
Fe2 P7 C67 C68 168.6(3) . . . . ?
Fe2 P7 C69 C70 55.8(4) . . . . ?
Fe2 P7 C71 C72 33.5(3) . . . . ?
Fe2 P8 C72 C71 42.9(3) . . . . ?
Fe2 P8 C73 C74 -167.2(3) . . . . ?
Fe2 P8 C75 C76 -78.6(5) . . . . ?
Fe2 P8 C77 C78 101.1(19) . . . . ?
P5 C61 C62 P6 44.5(3) . . . . ?
P7 C71 C72 P8 -46.1(4) . . . . ?
C39 Si7 N8 U2 101.6(2) . . . . ?
C39 Si7 N8 Si8 -74.7(3) . . . . ?
C40 Si7 N8 U2 -15.6(2) . . . . ?
C40 Si7 N8 Si8 168.1(2) . . . . ?
C41 Si7 N8 U2 -135.8(2) . . . . ?
C41 Si7 N8 Si8 47.9(3) . . . . ?
C42 Si8 N8 U2 107.6(2) . . . . ?
C42 Si8 N8 Si7 -76.6(2) . . . . ?
C43 Si8 N8 U2 -132.4(2) . . . . ?
C43 Si8 N8 Si7 43.3(3) . . . . ?
C44 Si8 N8 U2 -13.5(3) . . . . ?
C44 Si8 N8 Si7 162.3(2) . . . . ?
C45 Si9 N9 U2 126.1(2) . . . . ?
C45 Si9 N9 Si10 -52.2(3) . . . . ?
C46 Si9 N9 U2 -110.8(2) . . . . ?
C46 Si9 N9 Si10 71.0(3) . . . . ?
C47 Si9 N9 U2 7.0(3) . . . . ?
C47 Si9 N9 Si10 -171.3(2) . . . . ?
C48 Si10 N9 U2 157.6(3) . . . . ?
C48 Si10 N9 Si9 -24.2(4) . . . . ?
C49 Si10 N9 U2 38.3(3) . . . . ?
C49 Si10 N9 Si9 -143.6(3) . . . . ?
C50 Si10 N9 U2 -81.2(3) . . . . ?
C50 Si10 N9 Si9 96.9(3) . . . . ?
C51 Si11 N10 U2 10.2(3) . . . . ?
C51 Si11 N10 Si12 -171.4(3) . . . . ?
C52 Si11 N10 U2 130.8(3) . . . . ?
C52 Si11 N10 Si12 -50.8(3) . . . . ?
C53 Si11 N10 U2 -108.4(3) . . . . ?
C53 Si11 N10 Si12 70.0(3) . . . . ?
C54 Si12 N10 U2 -103.1(3) . . . . ?
C54 Si12 N10 Si11 78.3(3) . . . . ?
C55 Si12 N10 U2 15.8(3) . . . . ?
C55 Si12 N10 Si11 -162.8(3) . . . . ?
C56 Si12 N10 U2 133.8(2) . . . . ?
C56 Si12 N10 Si11 -44.8(3) . . . . ?
C57 P5 C59 C60 -61.0(3) . . . . ?
C57 P5 C61 C62 82.4(3) . . . . ?
C59 P5 C57 C58 -40.9(4) . . . . ?
C59 P5 C61 C62 -173.4(3) . . . . ?
C61 P5 C57 C58 62.9(4) . . . . ?
C61 P5 C59 C60 -163.9(3) . . . . ?
C62 P6 C63 C64 -51.7(4) . . . . ?
C62 P6 C65 C66 -72.1(4) . . . . ?
C63 P6 C62 C61 -155.1(3) . . . . ?
C63 P6 C65 C66 -175.4(3) . . . . ?
C65 P6 C62 C61 101.2(3) . . . . ?
C65 P6 C63 C64 50.7(4) . . . . ?
C67 P7 C69 C70 -168.6(3) . . . . ?
C67 P7 C71 C72 -93.0(3) . . . . ?
C69 P7 C67 C68 32.1(4) . . . . ?
C69 P7 C71 C72 162.2(3) . . . . ?
C71 P7 C67 C68 -70.0(4) . . . . ?
C71 P7 C69 C70 -67.0(4) . . . . ?
C72 P8 C73 C74 -49.5(4) . . . . ?
C72 P8 C75 C76 159.1(4) . . . . ?
C72 P8 C77 C78 -43(2) . . . . ?
C73 P8 C72 C71 -75.9(3) . . . . ?
C73 P8 C75 C76 53.8(5) . . . . ?
C73 P8 C77 C78 -145.6(19) . . . . ?
C75 P8 C72 C71 177.7(3) . . . . ?
C75 P8 C73 C74 51.6(4) . . . . ?
C77 P8 C72 C71 -167.0(10) . . . . ?
C77 P8 C73 C74 65.7(8) . . . . ?

_olex2_date_sample_data_collection 2022-09-22
_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 2.874
_oxdiff_exptl_absorpt_empirical_full_min 0.496
