# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_i2931
_database_code_depnum_ccdc_archive 'CCDC 2073362'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H50 Fe N2 O Si, C6 H6'
_chemical_formula_sum            'C53 H56 Fe N2 O Si'
_chemical_formula_weight         820.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   17.6006(11)
_cell_length_b                   9.5335(4)
_cell_length_c                   25.8773(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.878(5)
_cell_angle_gamma                90
_cell_volume                     4176.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      1.26
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within 
STOE LANA.
J. Koziskova et al., Acta Chimica Slovaca, vol. 9, no. 2, 2016, 
pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18192
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         1.256
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
 142 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4426
_reflns_number_total             8185
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1741
_refine_ls_R_factor_gt           0.0851
_refine_ls_restrained_S_all      1.085
_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)+(0.0248P)²+20.3279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C45(H45)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26),
  C27(H27), C28(H28), C38(H38), C39(H39), C40(H40), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C53(H53)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.7938(4) 0.9988(6) 0.3909(2) 0.0284(14) Uani 1 1 d . . . . .
C2 C 0.8449(3) 1.0326(7) 0.3583(2) 0.0294(14) Uani 1 1 d . . . . .
H2 H 0.8801 0.9698 0.3481 0.035 Uiso 1 1 calc R . . . .
C3 C 0.8341(4) 1.1750(7) 0.3439(3) 0.0333(15) Uani 1 1 d . . . . .
H3 H 0.8608 1.2255 0.3225 0.040 Uiso 1 1 calc R . . . .
C4 C 0.7757(3) 1.2300(6) 0.3674(2) 0.0293(14) Uani 1 1 d . . . . .
H4 H 0.7560 1.3233 0.3638 0.035 Uiso 1 1 calc R . . . .
C5 C 0.7524(4) 1.1227(6) 0.3966(2) 0.0299(14) Uani 1 1 d . . . . .
H5 H 0.7151 1.1314 0.4169 0.036 Uiso 1 1 calc R . . . .
C6 C 0.6491(4) 0.9126(7) 0.3015(2) 0.0308(15) Uani 1 1 d . . . . .
C7 C 0.7002(3) 0.8996(7) 0.2678(2) 0.0297(14) Uani 1 1 d . . . . .
H7 H 0.7317 0.8201 0.2656 0.036 Uiso 1 1 calc R . . . .
C8 C 0.6960(4) 1.0265(7) 0.2379(2) 0.0329(15) Uani 1 1 d . . . . .
H8 H 0.7245 1.0475 0.2125 0.039 Uiso 1 1 calc R . . . .
C9 C 0.6417(4) 1.1144(7) 0.2533(3) 0.0347(16) Uani 1 1 d . . . . .
H9 H 0.6272 1.2059 0.2396 0.042 Uiso 1 1 calc R . . . .
C10 C 0.6120(4) 1.0461(7) 0.2920(2) 0.0319(15) Uani 1 1 d . . . . .
H10 H 0.5743 1.0824 0.3087 0.038 Uiso 1 1 calc R . . . .
C11 C 0.6985(3) 0.5835(6) 0.4264(2) 0.0287(14) Uani 1 1 d . . . . .
C12 C 0.7371(3) 0.5452(6) 0.4844(2) 0.0290(14) Uani 1 1 d . . . . .
C13 C 0.8132(4) 0.5578(7) 0.5172(2) 0.0331(15) Uani 1 1 d . . . . .
H13 H 0.8543 0.5909 0.5030 0.040 Uiso 1 1 calc R . . . .
C14 C 0.8290(4) 0.5223(7) 0.5705(3) 0.0347(16) Uani 1 1 d . . . . .
H14 H 0.8813 0.5315 0.5932 0.042 Uiso 1 1 calc R . . . .
C15 C 0.7693(4) 0.4728(7) 0.5917(3) 0.0368(16) Uani 1 1 d . . . . .
H15 H 0.7809 0.4519 0.6289 0.044 Uiso 1 1 calc R . . . .
C16 C 0.6938(4) 0.4537(7) 0.5594(3) 0.0340(15) Uani 1 1 d . . . . .
H16 H 0.6533 0.4193 0.5738 0.041 Uiso 1 1 calc R . . . .
C17 C 0.6782(4) 0.4862(6) 0.5048(2) 0.0301(14) Uani 1 1 d . . . . .
C18 C 0.6072(4) 0.4620(7) 0.4610(3) 0.0327(15) Uani 1 1 d . . . . .
C19 C 0.5357(4) 0.4009(6) 0.4606(3) 0.0337(15) Uani 1 1 d . . . . .
H19 H 0.5239 0.3761 0.4931 0.040 Uiso 1 1 calc R . . . .
C20 C 0.4813(4) 0.3768(7) 0.4105(3) 0.0377(16) Uani 1 1 d . . . . .
H20 H 0.4314 0.3366 0.4092 0.045 Uiso 1 1 calc R . . . .
C21 C 0.4990(4) 0.4106(7) 0.3629(3) 0.0360(16) Uani 1 1 d . . . . .
H21 H 0.4623 0.3893 0.3294 0.043 Uiso 1 1 calc R . . . .
C22 C 0.5704(4) 0.4756(6) 0.3640(3) 0.0325(15) Uani 1 1 d . . . . .
H22 H 0.5827 0.4990 0.3315 0.039 Uiso 1 1 calc R . . . .
C23 C 0.6236(4) 0.5058(6) 0.4136(3) 0.0295(14) Uani 1 1 d . . . . .
C24 C 0.8605(3) 0.8326(6) 0.4562(2) 0.0278(14) Uani 1 1 d . . . . .
C25 C 0.8669(3) 0.8908(6) 0.5072(2) 0.0291(14) Uani 1 1 d . . . . .
C26 C 0.9379(4) 0.8752(7) 0.5464(3) 0.0334(15) Uani 1 1 d . . . . .
H26 H 0.9440 0.9169 0.5807 0.040 Uiso 1 1 calc R . . . .
C27 C 0.9998(4) 0.8008(7) 0.5371(3) 0.0347(16) Uani 1 1 d . . . . .
H27 H 1.0480 0.7918 0.5647 0.042 Uiso 1 1 calc R . . . .
C28 C 0.9919(4) 0.7398(7) 0.4879(2) 0.0310(14) Uani 1 1 d . . . . .
H28 H 1.0340 0.6849 0.4824 0.037 Uiso 1 1 calc R . . . .
C29 C 0.9232(3) 0.7563(6) 0.4455(2) 0.0289(14) Uani 1 1 d . . . . .
C30 C 0.8006(4) 0.9705(7) 0.5214(3) 0.0339(15) Uani 1 1 d . . . . .
H30 H 0.7522 0.9605 0.4906 0.041 Uiso 1 1 calc R . . . .
C31 C 0.8177(4) 1.1263(7) 0.5300(3) 0.0399(17) Uani 1 1 d . . . . .
H31A H 0.8322 1.1650 0.4990 0.048 Uiso 1 1 calc GR . . . .
H31B H 0.8613 1.1400 0.5625 0.048 Uiso 1 1 calc GR . . . .
H31C H 0.7705 1.1743 0.5342 0.048 Uiso 1 1 calc GR . . . .
C32 C 0.7817(4) 0.9089(8) 0.5713(3) 0.0412(17) Uani 1 1 d . . . . .
H32A H 0.7366 0.9588 0.5779 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.8278 0.9194 0.6025 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.7687 0.8092 0.5653 0.049 Uiso 1 1 calc GR . . . .
C33 C 0.9208(4) 0.6864(6) 0.3930(2) 0.0299(14) Uani 1 1 d . . . . .
H33 H 0.8699 0.7115 0.3662 0.036 Uiso 1 1 calc R . . . .
C34 C 0.9891(3) 0.7349(7) 0.3712(2) 0.0332(15) Uani 1 1 d . . . . .
H34A H 1.0392 0.7023 0.3951 0.040 Uiso 1 1 calc GR . . . .
H34B H 0.9892 0.8375 0.3693 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.9824 0.6958 0.3352 0.040 Uiso 1 1 calc GR . . . .
C35 C 0.9243(4) 0.5263(7) 0.3997(3) 0.0347(16) Uani 1 1 d . . . . .
H35A H 0.8806 0.4949 0.4135 0.042 Uiso 1 1 calc GR . . . .
H35B H 0.9747 0.4998 0.4250 0.042 Uiso 1 1 calc GR . . . .
H35C H 0.9200 0.4820 0.3648 0.042 Uiso 1 1 calc GR . . . .
C36 C 0.5554(3) 0.7934(6) 0.3399(2) 0.0285(14) Uani 1 1 d . . . . .
C37 C 0.5001(3) 0.7394(6) 0.2939(2) 0.0297(14) Uani 1 1 d . . . . .
C38 C 0.4220(4) 0.7238(7) 0.2956(3) 0.0331(15) Uani 1 1 d . . . . .
H38 H 0.3836 0.6905 0.2646 0.040 Uiso 1 1 calc R . . . .
C39 C 0.3992(4) 0.7555(7) 0.3412(3) 0.0372(16) Uani 1 1 d . . . . .
H39 H 0.3464 0.7385 0.3421 0.045 Uiso 1 1 calc R . . . .
C40 C 0.4527(4) 0.8116(7) 0.3850(3) 0.0331(15) Uani 1 1 d . . . . .
H40 H 0.4361 0.8373 0.4157 0.040 Uiso 1 1 calc R . . . .
C41 C 0.5317(4) 0.8317(6) 0.3852(2) 0.0291(14) Uani 1 1 d . . . . .
C42 C 0.5206(4) 0.7030(7) 0.2422(2) 0.0330(15) Uani 1 1 d . . . . .
H42 H 0.5795 0.7031 0.2498 0.040 Uiso 1 1 calc R . . . .
C43 C 0.4902(4) 0.5577(7) 0.2204(3) 0.0399(16) Uani 1 1 d . . . . .
H43A H 0.4323 0.5572 0.2106 0.048 Uiso 1 1 calc GR . . . .
H43B H 0.5106 0.4867 0.2482 0.048 Uiso 1 1 calc GR . . . .
H43C H 0.5082 0.5365 0.1887 0.048 Uiso 1 1 calc GR . . . .
C44 C 0.4874(4) 0.8141(7) 0.1994(3) 0.0398(17) Uani 1 1 d . . . . .
H44A H 0.5016 0.7903 0.1664 0.048 Uiso 1 1 calc GR . . . .
H44B H 0.5097 0.9060 0.2123 0.048 Uiso 1 1 calc GR . . . .
H44C H 0.4298 0.8174 0.1920 0.048 Uiso 1 1 calc GR . . . .
C45 C 0.5851(4) 0.9086(6) 0.4329(2) 0.0306(14) Uani 1 1 d . . . . .
H45 H 0.6402 0.9049 0.4292 0.037 Uiso 1 1 calc R . . . .
C46 C 0.5613(4) 1.0621(7) 0.4327(3) 0.0414(17) Uani 1 1 d . . . . .
H46A H 0.5061 1.0685 0.4336 0.050 Uiso 1 1 calc GR . . . .
H46B H 0.5672 1.1073 0.4000 0.050 Uiso 1 1 calc GR . . . .
H46C H 0.5953 1.1092 0.4642 0.050 Uiso 1 1 calc GR . . . .
C47 C 0.5858(4) 0.8421(7) 0.4866(2) 0.0356(16) Uani 1 1 d . . . . .
H47A H 0.6232 0.8925 0.5158 0.043 Uiso 1 1 calc GR . . . .
H47B H 0.6019 0.7436 0.4868 0.043 Uiso 1 1 calc GR . . . .
H47C H 0.5327 0.8474 0.4918 0.043 Uiso 1 1 calc GR . . . .
C48 C 0.3752(6) 0.1923(13) 0.2361(4) 0.077(3) Uani 1 1 d . . . . .
H48 H 0.4037 0.1704 0.2108 0.093 Uiso 1 1 calc R . . . .
C49 C 0.3827(5) 0.1108(9) 0.2803(4) 0.060(2) Uani 1 1 d . . . . .
H49 H 0.4158 0.0304 0.2855 0.072 Uiso 1 1 calc R . . . .
C50 C 0.3439(4) 0.1426(9) 0.3167(3) 0.055(2) Uani 1 1 d . . . . .
H50 H 0.3507 0.0850 0.3476 0.067 Uiso 1 1 calc R . . . .
C51 C 0.2955(4) 0.2540(9) 0.3104(3) 0.054(2) Uani 1 1 d . . . . .
H51 H 0.2683 0.2731 0.3367 0.064 Uiso 1 1 calc R . . . .
C52 C 0.2850(5) 0.3398(10) 0.2672(4) 0.073(3) Uani 1 1 d . . . . .
H52 H 0.2513 0.4191 0.2634 0.088 Uiso 1 1 calc R . . . .
C53 C 0.3247(6) 0.3098(13) 0.2283(4) 0.084(4) Uani 1 1 d . . . . .
H53 H 0.3177 0.3673 0.1973 0.101 Uiso 1 1 calc R . . . .
Fe1 Fe 0.73068(5) 1.06326(9) 0.31888(4) 0.0279(2) Uani 1 1 d . . . . .
N1 N 0.7891(3) 0.8611(5) 0.41301(19) 0.0251(11) Uani 1 1 d . . . . .
N2 N 0.6376(3) 0.8103(5) 0.33975(19) 0.0271(12) Uani 1 1 d . . . . .
O1 O 0.7458(2) 0.5805(4) 0.38509(15) 0.0307(10) Uani 1 1 d . . . . .
Si1 Si 0.71492(10) 0.74263(18) 0.38986(7) 0.0270(4) Uani 1 1 d . . . . .


_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
C1 C2 1.429(8) . ?
C1 C5 1.416(8) . ?
C1 Fe1 1.989(6) . ?
C1 N1 1.443(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.407(9) . ?
C2 Fe1 2.012(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.429(9) . ?
C3 Fe1 2.055(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(8) . ?
C4 Fe1 2.046(6) . ?
C5 H5 0.9500 . ?
C5 Fe1 2.023(6) . ?
C6 C7 1.418(8) . ?
C6 C10 1.420(8) . ?
C6 Fe1 1.993(6) . ?
C6 N2 1.443(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.427(8) . ?
C7 Fe1 2.020(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.409(9) . ?
C8 Fe1 2.047(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.411(9) . ?
C9 Fe1 2.029(6) . ?
C10 H10 0.9500 . ?
C10 Fe1 2.020(6) . ?
C11 C12 1.511(8) . ?
C11 C23 1.469(8) . ?
C11 O1 1.525(7) . ?
C11 Si1 1.852(6) . ?
C12 C13 1.381(8) . ?
C12 C17 1.404(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(8) . ?
C17 C18 1.458(8) . ?
C18 C19 1.384(9) . ?
C18 C23 1.398(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.403(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(8) . ?
C24 C25 1.407(8) . ?
C24 C29 1.412(9) . ?
C24 N1 1.460(7) . ?
C25 C26 1.386(8) . ?
C25 C30 1.520(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.400(8) . ?
C29 C33 1.505(8) . ?
C30 H30 1.0000 . ?
C30 C31 1.519(9) . ?
C30 C32 1.534(9) . ?
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 H33 1.0000 . ?
C33 C34 1.532(8) . ?
C33 C35 1.535(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.413(8) . ?
C36 C41 1.396(8) . ?
C36 N2 1.456(7) . ?
C37 C38 1.395(8) . ?
C37 C42 1.519(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.402(8) . ?
C41 C45 1.520(8) . ?
C42 H42 1.0000 . ?
C42 C43 1.535(9) . ?
C42 C44 1.529(9) . ?
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 H45 1.0000 . ?
C45 C46 1.521(9) . ?
C45 C47 1.525(8) . ?
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 H48 0.9500 . ?
C48 C49 1.358(13) . ?
C48 C53 1.409(15) . ?
C49 H49 0.9500 . ?
C49 C50 1.341(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.342(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.356(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.404(14) . ?
C53 H53 0.9500 . ?
N1 Si1 1.707(5) . ?
N2 Si1 1.727(5) . ?
O1 Si1 1.655(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Fe1 69.9(3) . . ?
C2 C1 N1 123.5(5) . . ?
C5 C1 C2 107.4(5) . . ?
C5 C1 Fe1 70.7(4) . . ?
C5 C1 N1 129.1(5) . . ?
N1 C1 Fe1 125.1(4) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 Fe1 68.2(3) . . ?
C3 C2 C1 108.2(6) . . ?
C3 C2 H2 125.9 . . ?
C3 C2 Fe1 71.4(3) . . ?
Fe1 C2 H2 126.0 . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.6(6) . . ?
C2 C3 Fe1 68.1(3) . . ?
C4 C3 H3 126.2 . . ?
C4 C3 Fe1 69.3(3) . . ?
Fe1 C3 H3 128.0 . . ?
C3 C4 H4 125.9 . . ?
C3 C4 Fe1 69.9(3) . . ?
C5 C4 C3 108.2(6) . . ?
C5 C4 H4 125.9 . . ?
C5 C4 Fe1 69.0(3) . . ?
Fe1 C4 H4 126.7 . . ?
C1 C5 H5 125.7 . . ?
C1 C5 Fe1 68.0(4) . . ?
C4 C5 C1 108.6(6) . . ?
C4 C5 H5 125.7 . . ?
C4 C5 Fe1 70.8(4) . . ?
Fe1 C5 H5 127.1 . . ?
C7 C6 C10 108.2(6) . . ?
C7 C6 Fe1 70.3(3) . . ?
C7 C6 N2 126.4(6) . . ?
C10 C6 Fe1 70.3(4) . . ?
C10 C6 N2 125.4(6) . . ?
N2 C6 Fe1 124.1(4) . . ?
C6 C7 H7 125.9 . . ?
C6 C7 C8 108.2(6) . . ?
C6 C7 Fe1 68.3(3) . . ?
C8 C7 H7 125.9 . . ?
C8 C7 Fe1 70.5(4) . . ?
Fe1 C7 H7 126.9 . . ?
C7 C8 H8 126.6 . . ?
C7 C8 Fe1 68.5(3) . . ?
C9 C8 C7 106.7(6) . . ?
C9 C8 H8 126.6 . . ?
C9 C8 Fe1 69.1(4) . . ?
Fe1 C8 H8 127.3 . . ?
C8 C9 H9 125.1 . . ?
C8 C9 C10 109.8(6) . . ?
C8 C9 Fe1 70.4(4) . . ?
C10 C9 H9 125.1 . . ?
C10 C9 Fe1 69.3(4) . . ?
Fe1 C9 H9 126.8 . . ?
C6 C10 H10 126.5 . . ?
C6 C10 Fe1 68.3(3) . . ?
C9 C10 C6 107.1(6) . . ?
C9 C10 H10 126.5 . . ?
C9 C10 Fe1 70.0(4) . . ?
Fe1 C10 H10 126.9 . . ?
C12 C11 O1 120.6(5) . . ?
C12 C11 Si1 127.9(4) . . ?
C23 C11 C12 103.6(5) . . ?
C23 C11 O1 117.4(5) . . ?
C23 C11 Si1 123.5(4) . . ?
O1 C11 Si1 57.7(3) . . ?
C13 C12 C11 133.3(6) . . ?
C13 C12 C17 119.7(6) . . ?
C17 C12 C11 107.1(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(6) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.4(6) . . ?
C17 C16 H16 120.8 . . ?
C12 C17 C18 109.5(5) . . ?
C16 C17 C12 120.5(6) . . ?
C16 C17 C18 129.9(6) . . ?
C19 C18 C17 131.0(6) . . ?
C19 C18 C23 121.6(6) . . ?
C23 C18 C17 107.3(5) . . ?
C18 C19 H19 121.1 . . ?
C18 C19 C20 117.8(6) . . ?
C20 C19 H19 121.1 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(6) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(6) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(6) . . ?
C23 C22 H22 120.5 . . ?
C18 C23 C11 109.9(5) . . ?
C22 C23 C11 130.3(6) . . ?
C22 C23 C18 119.8(6) . . ?
C25 C24 C29 121.4(5) . . ?
C25 C24 N1 118.4(5) . . ?
C29 C24 N1 120.1(5) . . ?
C24 C25 C30 123.7(5) . . ?
C26 C25 C24 118.0(6) . . ?
C26 C25 C30 118.3(6) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.7(6) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(6) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.7(6) . . ?
C29 C28 H28 119.1 . . ?
C24 C29 C33 125.1(5) . . ?
C28 C29 C24 117.3(6) . . ?
C28 C29 C33 117.6(5) . . ?
C25 C30 H30 107.6 . . ?
C25 C30 C32 111.7(5) . . ?
C31 C30 C25 113.0(5) . . ?
C31 C30 H30 107.6 . . ?
C31 C30 C32 109.3(6) . . ?
C32 C30 H30 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 108.5 . . ?
C29 C33 C34 111.6(5) . . ?
C29 C33 C35 110.3(5) . . ?
C34 C33 H33 108.5 . . ?
C34 C33 C35 109.3(5) . . ?
C35 C33 H33 108.5 . . ?
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 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N2 119.7(5) . . ?
C41 C36 C37 120.4(5) . . ?
C41 C36 N2 119.9(5) . . ?
C36 C37 C42 123.3(5) . . ?
C38 C37 C36 118.1(6) . . ?
C38 C37 C42 118.5(5) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.5(6) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(6) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(6) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 C40 119.0(6) . . ?
C36 C41 C45 123.2(5) . . ?
C40 C41 C45 117.4(6) . . ?
C37 C42 H42 108.1 . . ?
C37 C42 C43 112.7(5) . . ?
C37 C42 C44 110.2(5) . . ?
C43 C42 H42 108.1 . . ?
C44 C42 H42 108.1 . . ?
C44 C42 C43 109.5(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45 107.8 . . ?
C41 C45 C46 110.6(5) . . ?
C41 C45 C47 112.9(5) . . ?
C46 C45 H45 107.8 . . ?
C46 C45 C47 109.7(5) . . ?
C47 C45 H45 107.8 . . ?
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 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 H48 120.4 . . ?
C49 C48 C53 119.2(9) . . ?
C53 C48 H48 120.4 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.7(9) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.5(9) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.0(9) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.2(9) . . ?
C53 C52 H52 120.4 . . ?
C48 C53 H53 120.8 . . ?
C52 C53 C48 118.4(9) . . ?
C52 C53 H53 120.8 . . ?
C1 Fe1 C2 41.9(2) . . ?
C1 Fe1 C3 69.2(3) . . ?
C1 Fe1 C4 69.0(2) . . ?
C1 Fe1 C5 41.3(2) . . ?
C1 Fe1 C6 99.9(3) . . ?
C1 Fe1 C7 110.8(3) . . ?
C1 Fe1 C8 147.2(3) . . ?
C1 Fe1 C9 164.5(3) . . ?
C1 Fe1 C10 123.9(3) . . ?
C2 Fe1 C3 40.5(2) . . ?
C2 Fe1 C4 68.7(2) . . ?
C2 Fe1 C5 69.3(3) . . ?
C2 Fe1 C7 105.6(3) . . ?
C2 Fe1 C8 118.1(3) . . ?
C2 Fe1 C9 153.5(3) . . ?
C2 Fe1 C10 163.5(2) . . ?
C4 Fe1 C3 40.8(2) . . ?
C4 Fe1 C8 135.9(3) . . ?
C5 Fe1 C3 68.3(3) . . ?
C5 Fe1 C4 40.2(2) . . ?
C5 Fe1 C8 171.3(3) . . ?
C5 Fe1 C9 131.1(3) . . ?
C6 Fe1 C2 124.6(3) . . ?
C6 Fe1 C3 165.0(3) . . ?
C6 Fe1 C4 146.3(3) . . ?
C6 Fe1 C5 110.8(3) . . ?
C6 Fe1 C7 41.4(2) . . ?
C6 Fe1 C8 69.6(3) . . ?
C6 Fe1 C9 68.9(3) . . ?
C6 Fe1 C10 41.5(2) . . ?
C7 Fe1 C3 131.4(3) . . ?
C7 Fe1 C4 172.1(3) . . ?
C7 Fe1 C5 144.2(2) . . ?
C7 Fe1 C8 41.1(2) . . ?
C7 Fe1 C9 68.4(3) . . ?
C8 Fe1 C3 113.7(3) . . ?
C9 Fe1 C3 123.6(3) . . ?
C9 Fe1 C4 114.0(3) . . ?
C9 Fe1 C8 40.5(2) . . ?
C10 Fe1 C3 153.4(3) . . ?
C10 Fe1 C4 117.7(3) . . ?
C10 Fe1 C5 105.1(3) . . ?
C10 Fe1 C7 69.4(2) . . ?
C10 Fe1 C8 69.1(3) . . ?
C10 Fe1 C9 40.8(2) . . ?
C1 N1 C24 110.0(5) . . ?
C1 N1 Si1 125.7(4) . . ?
C24 N1 Si1 124.1(4) . . ?
C6 N2 C36 113.7(5) . . ?
C6 N2 Si1 122.6(4) . . ?
C36 N2 Si1 122.4(4) . . ?
C11 O1 Si1 71.1(3) . . ?
N1 Si1 C11 125.0(3) . . ?
N1 Si1 N2 112.7(2) . . ?
N2 Si1 C11 119.3(3) . . ?
O1 Si1 C11 51.2(2) . . ?
O1 Si1 N1 114.1(2) . . ?
O1 Si1 N2 120.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sv0999
_database_code_depnum_ccdc_archive 'CCDC 2073368'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H86 Fe2 N4 O4 Si2, 3(C3 H3)'
_chemical_formula_sum            'C82 H95 Fe2 N4 O4 Si2'
_chemical_formula_weight         1368.49
_chemical_melting_point          ?
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'
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/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                   15.3738(6)
_cell_length_b                   22.1555(6)
_cell_length_c                   20.5912(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.588(3)
_cell_angle_gamma                90
_cell_volume                     6980.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29204
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.35
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.346
_exptl_absorpt_coefficient_mu    4.085
_exptl_absorpt_correction_T_max  0.6709
_exptl_absorpt_correction_T_min  0.2195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25742
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.858
_diffrn_reflns_theta_min         2.888
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
 781 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9480
_reflns_number_total             12639
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.728
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         12639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.031
_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)+(0.0725P)²+26.6332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C34(H34), C37(H37), C56(H56), C59(H59), C68(H68), C71(H71)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C30(H30), C31(H31), C32(H32), C41(H41), C42(H42),
  C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52),
 C53(H53), C54(H54), C64(H64), C65(H65), C66(H66), C80(H80), C81(H81), C82(H82),
  C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C),
 C61(H61A,H61B,H61C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C)
2.d Idealised tetrahedral OH refined with everything fixed:
 O1(H1), O4(H4)
;
_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
Fe1 Fe 0.51284(4) 0.53830(3) 0.63376(3) 0.02212(17) Uani 1 1 d . . . . .
Si1 Si 0.38189(8) 0.44980(5) 0.73641(6) 0.0269(3) Uani 1 1 d . . . . .
O1 O 0.2140(2) 0.45783(17) 0.66634(18) 0.0421(9) Uani 1 1 d . . . . .
H1 H 0.1617 0.4463 0.6645 0.063 Uiso 1 1 calc . . . . .
N1 N 0.4535(2) 0.41874(15) 0.68721(17) 0.0229(7) Uani 1 1 d . . . . .
C1 C 0.2595(3) 0.4344(2) 0.7206(3) 0.0370(11) Uani 1 1 d . . . . .
Fe2 Fe -0.01325(4) 0.28457(3) 0.88864(3) 0.02562(18) Uani 1 1 d . . . . .
Si2 Si 0.11547(9) 0.37760(6) 0.78095(8) 0.0377(3) Uani 1 1 d . . . . .
O2 O 0.3834(2) 0.41356(15) 0.80734(17) 0.0368(8) Uani 1 1 d . . . . .
N2 N 0.4023(2) 0.52551(16) 0.74577(17) 0.0226(7) Uani 1 1 d . . . . .
C2 C 0.2314(4) 0.4037(2) 0.7721(3) 0.0387(12) Uani 1 1 d . . . . .
O3 O 0.3843(5) 0.3208(3) 0.9738(3) 0.126(3) Uani 1 1 d . . . . .
N3 N 0.0987(2) 0.29964(17) 0.77665(19) 0.0284(8) Uani 1 1 d . . . . .
C3 C 0.3015(4) 0.3897(2) 0.8197(3) 0.0385(12) Uani 1 1 d . . . . .
O4 O 0.0806(3) 0.41070(18) 0.7094(2) 0.0538(11) Uani 1 1 d . . . . .
H4 H 0.0289 0.4000 0.6980 0.081 Uiso 1 1 calc . . . . .
N4 N 0.0551(2) 0.40526(16) 0.84149(18) 0.0259(8) Uani 1 1 d . . . . .
C4 C 0.2957(4) 0.3561(2) 0.8713(3) 0.0379(12) Uani 1 1 d . . . . .
C5 C 0.3478(6) 0.3390(3) 0.9246(3) 0.072(2) Uani 1 1 d . . . . .
C6 C 0.5190(3) 0.4506(2) 0.6559(2) 0.0241(9) Uani 1 1 d . . . . .
C7 C 0.5190(3) 0.4583(2) 0.5866(2) 0.0265(9) Uani 1 1 d . . . . .
H7 H 0.4769 0.4424 0.5543 0.032 Uiso 1 1 calc R . . . .
C8 C 0.5925(3) 0.4937(2) 0.5746(2) 0.0283(10) Uani 1 1 d . . . . .
H8 H 0.6078 0.5058 0.5329 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6395(3) 0.5079(2) 0.6355(2) 0.0281(10) Uani 1 1 d . . . . .
H9 H 0.6913 0.5314 0.6417 0.034 Uiso 1 1 calc R . . . .
C10 C 0.5955(3) 0.4806(2) 0.6857(2) 0.0258(9) Uani 1 1 d . . . . .
H10 H 0.6136 0.4820 0.7312 0.031 Uiso 1 1 calc R . . . .
C11 C 0.4228(3) 0.56225(19) 0.6925(2) 0.0240(9) Uani 1 1 d . . . . .
C12 C 0.3834(3) 0.5600(2) 0.6267(2) 0.0260(9) Uani 1 1 d . . . . .
H12 H 0.3355 0.5353 0.6109 0.031 Uiso 1 1 calc R . . . .
C13 C 0.4287(3) 0.6015(2) 0.5891(2) 0.0314(10) Uani 1 1 d . . . . .
H13 H 0.4175 0.6084 0.5435 0.038 Uiso 1 1 calc R . . . .
C14 C 0.4941(3) 0.6308(2) 0.6321(2) 0.0300(10) Uani 1 1 d . . . . .
H14 H 0.5335 0.6609 0.6202 0.036 Uiso 1 1 calc R . . . .
C15 C 0.4899(3) 0.60688(19) 0.6959(2) 0.0268(9) Uani 1 1 d . . . . .
H15 H 0.5256 0.6186 0.7340 0.032 Uiso 1 1 calc R . . . .
C16 C 0.4593(3) 0.35371(19) 0.6763(2) 0.0240(9) Uani 1 1 d . . . . .
C17 C 0.4086(3) 0.3266(2) 0.6235(2) 0.0294(10) Uani 1 1 d . . . . .
C18 C 0.4221(3) 0.2652(2) 0.6122(2) 0.0356(11) Uani 1 1 d . . . . .
H18 H 0.3878 0.2456 0.5776 0.043 Uiso 1 1 calc R . . . .
C19 C 0.4840(4) 0.2327(2) 0.6501(3) 0.0411(13) Uani 1 1 d . . . . .
H19 H 0.4932 0.1913 0.6407 0.049 Uiso 1 1 calc R . . . .
C20 C 0.5324(3) 0.2595(2) 0.7014(3) 0.0364(11) Uani 1 1 d . . . . .
H20 H 0.5748 0.2365 0.7274 0.044 Uiso 1 1 calc R . . . .
C21 C 0.5204(3) 0.3203(2) 0.7163(2) 0.0301(10) Uani 1 1 d . . . . .
C22 C 0.3404(3) 0.3603(2) 0.5784(2) 0.0342(11) Uani 1 1 d . . . . .
H22 H 0.3427 0.4040 0.5906 0.041 Uiso 1 1 calc R . . . .
C23 C 0.3584(4) 0.3547(3) 0.5065(3) 0.0498(15) Uani 1 1 d . . . . .
H23A H 0.4191 0.3660 0.5020 0.075 Uiso 1 1 calc GR . . . .
H23B H 0.3190 0.3816 0.4798 0.075 Uiso 1 1 calc GR . . . .
H23C H 0.3485 0.3129 0.4920 0.075 Uiso 1 1 calc GR . . . .
C24 C 0.2483(3) 0.3365(2) 0.5860(3) 0.0401(12) Uani 1 1 d . . . . .
H24A H 0.2434 0.2947 0.5706 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.2052 0.3615 0.5602 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.2373 0.3381 0.6321 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.5763(3) 0.3468(2) 0.7742(3) 0.0360(11) Uani 1 1 d . . . . .
H25 H 0.5576 0.3897 0.7790 0.043 Uiso 1 1 calc R . . . .
C26 C 0.6735(3) 0.3475(3) 0.7632(3) 0.0517(15) Uani 1 1 d . . . . .
H26A H 0.6949 0.3060 0.7612 0.077 Uiso 1 1 calc GR . . . .
H26B H 0.7065 0.3689 0.7993 0.077 Uiso 1 1 calc GR . . . .
H26C H 0.6811 0.3682 0.7221 0.077 Uiso 1 1 calc GR . . . .
C27 C 0.5618(4) 0.3141(3) 0.8377(3) 0.0507(15) Uani 1 1 d . . . . .
H27A H 0.5004 0.3177 0.8460 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.5989 0.3322 0.8740 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.5769 0.2713 0.8339 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.3883(3) 0.55884(18) 0.8044(2) 0.0226(9) Uani 1 1 d . . . . .
C29 C 0.4498(3) 0.5550(2) 0.8594(2) 0.0264(9) Uani 1 1 d . . . . .
C30 C 0.4346(3) 0.5884(2) 0.9145(2) 0.0292(10) Uani 1 1 d . . . . .
H30 H 0.4749 0.5859 0.9524 0.035 Uiso 1 1 calc R . . . .
C31 C 0.3626(3) 0.6251(2) 0.9151(2) 0.0343(11) Uani 1 1 d . . . . .
H31 H 0.3531 0.6472 0.9533 0.041 Uiso 1 1 calc R . . . .
C32 C 0.3037(3) 0.6298(2) 0.8598(2) 0.0317(10) Uani 1 1 d . . . . .
H32 H 0.2549 0.6561 0.8604 0.038 Uiso 1 1 calc R . . . .
C33 C 0.3142(3) 0.59695(18) 0.8035(2) 0.0247(9) Uani 1 1 d . . . . .
C34 C 0.5328(3) 0.5181(2) 0.8601(2) 0.0301(10) Uani 1 1 d . . . . .
H34 H 0.5300 0.4949 0.8183 0.036 Uiso 1 1 calc R . . . .
C35 C 0.5420(4) 0.4724(2) 0.9164(3) 0.0417(12) Uani 1 1 d . . . . .
H35A H 0.5484 0.4940 0.9581 0.063 Uiso 1 1 calc GR . . . .
H35B H 0.5936 0.4472 0.9127 0.063 Uiso 1 1 calc GR . . . .
H35C H 0.4898 0.4468 0.9142 0.063 Uiso 1 1 calc GR . . . .
C36 C 0.6136(3) 0.5584(3) 0.8632(3) 0.0426(13) Uani 1 1 d . . . . .
H36A H 0.6083 0.5864 0.8263 0.064 Uiso 1 1 calc GR . . . .
H36B H 0.6658 0.5333 0.8612 0.064 Uiso 1 1 calc GR . . . .
H36C H 0.6185 0.5812 0.9041 0.064 Uiso 1 1 calc GR . . . .
C37 C 0.2503(3) 0.6037(2) 0.7436(2) 0.0280(10) Uani 1 1 d . . . . .
H37 H 0.2655 0.5731 0.7109 0.034 Uiso 1 1 calc R . . . .
C38 C 0.1561(3) 0.5921(2) 0.7582(3) 0.0353(11) Uani 1 1 d . . . . .
H38A H 0.1520 0.5520 0.7778 0.053 Uiso 1 1 calc GR . . . .
H38B H 0.1174 0.5941 0.7176 0.053 Uiso 1 1 calc GR . . . .
H38C H 0.1386 0.6228 0.7887 0.053 Uiso 1 1 calc GR . . . .
C39 C 0.2580(3) 0.6667(2) 0.7130(2) 0.0348(11) Uani 1 1 d . . . . .
H39A H 0.2467 0.6977 0.7451 0.052 Uiso 1 1 calc GR . . . .
H39B H 0.2152 0.6704 0.6747 0.052 Uiso 1 1 calc GR . . . .
H39C H 0.3171 0.6720 0.6998 0.052 Uiso 1 1 calc GR . . . .
C40 C 0.0745(3) 0.2616(2) 0.8279(2) 0.0292(10) Uani 1 1 d . . . . .
C41 C 0.0032(3) 0.2199(2) 0.8207(2) 0.0303(10) Uani 1 1 d . . . . .
H41 H -0.0335 0.2122 0.7817 0.036 Uiso 1 1 calc R . . . .
C42 C -0.0030(4) 0.1919(2) 0.8822(2) 0.0373(12) Uani 1 1 d . . . . .
H42 H -0.0449 0.1624 0.8918 0.045 Uiso 1 1 calc R . . . .
C43 C 0.0649(4) 0.2160(2) 0.9270(3) 0.0400(12) Uani 1 1 d . . . . .
H43 H 0.0754 0.2057 0.9719 0.048 Uiso 1 1 calc R . . . .
C44 C 0.1139(3) 0.2576(2) 0.8936(2) 0.0341(11) Uani 1 1 d . . . . .
H44 H 0.1640 0.2792 0.9115 0.041 Uiso 1 1 calc R . . . .
C45 C -0.0116(3) 0.3734(2) 0.8723(2) 0.0269(9) Uani 1 1 d . . . . .
C46 C -0.0908(3) 0.3475(2) 0.8412(2) 0.0299(10) Uani 1 1 d . . . . .
H46 H -0.1094 0.3488 0.7958 0.036 Uiso 1 1 calc R . . . .
C47 C -0.1368(3) 0.3194(2) 0.8904(2) 0.0341(11) Uani 1 1 d . . . . .
H47 H -0.1904 0.2980 0.8834 0.041 Uiso 1 1 calc R . . . .
C48 C -0.0879(3) 0.3292(2) 0.9514(2) 0.0347(11) Uani 1 1 d . . . . .
H48 H -0.1038 0.3160 0.9925 0.042 Uiso 1 1 calc R . . . .
C49 C -0.0113(3) 0.3621(2) 0.9409(2) 0.0325(10) Uani 1 1 d . . . . .
H49 H 0.0327 0.3746 0.9738 0.039 Uiso 1 1 calc R . . . .
C50 C 0.1150(3) 0.26603(19) 0.7186(2) 0.0254(9) Uani 1 1 d . . . . .
C51 C 0.0563(3) 0.2683(2) 0.6619(2) 0.0287(10) Uani 1 1 d . . . . .
C52 C 0.0742(3) 0.2340(2) 0.6083(2) 0.0327(11) Uani 1 1 d . . . . .
H52 H 0.0354 0.2360 0.5695 0.039 Uiso 1 1 calc R . . . .
C53 C 0.1465(3) 0.1970(2) 0.6096(2) 0.0348(11) Uani 1 1 d . . . . .
H53 H 0.1580 0.1744 0.5721 0.042 Uiso 1 1 calc R . . . .
C54 C 0.2021(3) 0.1936(2) 0.6666(2) 0.0327(11) Uani 1 1 d . . . . .
H54 H 0.2509 0.1672 0.6682 0.039 Uiso 1 1 calc R . . . .
C55 C 0.1888(3) 0.22736(19) 0.7213(2) 0.0266(9) Uani 1 1 d . . . . .
C56 C -0.0284(3) 0.3046(2) 0.6565(3) 0.0390(12) Uani 1 1 d . . . . .
H56 H -0.0307 0.3281 0.6978 0.047 Uiso 1 1 calc R . . . .
C57 C -0.0305(4) 0.3501(3) 0.5989(3) 0.0547(16) Uani 1 1 d . . . . .
H57A H 0.0254 0.3716 0.6008 0.082 Uiso 1 1 calc GR . . . .
H57B H -0.0780 0.3791 0.6021 0.082 Uiso 1 1 calc GR . . . .
H57C H -0.0401 0.3281 0.5575 0.082 Uiso 1 1 calc GR . . . .
C58 C -0.1094(3) 0.2643(3) 0.6475(3) 0.0493(15) Uani 1 1 d . . . . .
H58A H -0.1112 0.2436 0.6054 0.074 Uiso 1 1 calc GR . . . .
H58B H -0.1620 0.2892 0.6487 0.074 Uiso 1 1 calc GR . . . .
H58C H -0.1070 0.2344 0.6827 0.074 Uiso 1 1 calc GR . . . .
C59 C 0.2514(3) 0.2210(2) 0.7831(2) 0.0303(10) Uani 1 1 d . . . . .
H59 H 0.2350 0.2520 0.8151 0.036 Uiso 1 1 calc R . . . .
C60 C 0.3455(3) 0.2331(2) 0.7692(3) 0.0358(11) Uani 1 1 d . . . . .
H60A H 0.3645 0.2017 0.7402 0.054 Uiso 1 1 calc GR . . . .
H60B H 0.3835 0.2329 0.8103 0.054 Uiso 1 1 calc GR . . . .
H60C H 0.3490 0.2726 0.7481 0.054 Uiso 1 1 calc GR . . . .
C61 C 0.2426(4) 0.1589(2) 0.8137(3) 0.0397(12) Uani 1 1 d . . . . .
H61A H 0.1821 0.1528 0.8235 0.059 Uiso 1 1 calc GR . . . .
H61B H 0.2817 0.1562 0.8541 0.059 Uiso 1 1 calc GR . . . .
H61C H 0.2584 0.1277 0.7832 0.059 Uiso 1 1 calc GR . . . .
C62 C 0.0516(3) 0.4699(2) 0.8562(2) 0.0260(9) Uani 1 1 d . . . . .
C63 C -0.0135(3) 0.5055(2) 0.8217(2) 0.0274(10) Uani 1 1 d . . . . .
C64 C -0.0200(3) 0.5664(2) 0.8383(2) 0.0309(10) Uani 1 1 d . . . . .
H64 H -0.0632 0.5910 0.8152 0.037 Uiso 1 1 calc R . . . .
C65 C 0.0356(3) 0.5910(2) 0.8876(2) 0.0341(11) Uani 1 1 d . . . . .
H65 H 0.0307 0.6325 0.8981 0.041 Uiso 1 1 calc R . . . .
C66 C 0.0982(3) 0.5562(2) 0.9218(2) 0.0315(10) Uani 1 1 d . . . . .
H66 H 0.1364 0.5740 0.9554 0.038 Uiso 1 1 calc R . . . .
C67 C 0.1064(3) 0.4951(2) 0.9078(2) 0.0260(9) Uani 1 1 d . . . . .
C68 C -0.0790(3) 0.4819(2) 0.7676(2) 0.0331(11) Uani 1 1 d . . . . .
H68 H -0.0657 0.4384 0.7607 0.040 Uiso 1 1 calc R . . . .
C69 C -0.0731(4) 0.5149(3) 0.7031(3) 0.0449(13) Uani 1 1 d . . . . .
H69A H -0.0862 0.5577 0.7085 0.067 Uiso 1 1 calc GR . . . .
H69B H -0.1153 0.4974 0.6695 0.067 Uiso 1 1 calc GR . . . .
H69C H -0.0139 0.5106 0.6897 0.067 Uiso 1 1 calc GR . . . .
C70 C -0.1724(3) 0.4862(3) 0.7876(3) 0.0455(14) Uani 1 1 d . . . . .
H70A H -0.1767 0.4629 0.8276 0.068 Uiso 1 1 calc GR . . . .
H70B H -0.2136 0.4700 0.7526 0.068 Uiso 1 1 calc GR . . . .
H70C H -0.1867 0.5286 0.7954 0.068 Uiso 1 1 calc GR . . . .
C71 C 0.1742(3) 0.4597(2) 0.9507(2) 0.0312(10) Uani 1 1 d . . . . .
H71 H 0.1714 0.4166 0.9364 0.037 Uiso 1 1 calc R . . . .
C72 C 0.2668(3) 0.4835(2) 0.9446(3) 0.0382(12) Uani 1 1 d . . . . .
H72A H 0.2774 0.4849 0.8985 0.057 Uiso 1 1 calc GR . . . .
H72B H 0.3095 0.4566 0.9682 0.057 Uiso 1 1 calc GR . . . .
H72C H 0.2726 0.5241 0.9633 0.057 Uiso 1 1 calc GR . . . .
C73 C 0.1551(4) 0.4626(3) 1.0226(2) 0.0433(13) Uani 1 1 d . . . . .
H73A H 0.1643 0.5039 1.0388 0.065 Uiso 1 1 calc GR . . . .
H73B H 0.1944 0.4351 1.0485 0.065 Uiso 1 1 calc GR . . . .
H73C H 0.0943 0.4507 1.0261 0.065 Uiso 1 1 calc GR . . . .
C80 C 0.0882(11) 0.4860(4) 0.5182(5) 0.140(5) Uani 1 1 d . . . . .
H80 H 0.1478 0.4760 0.5298 0.168 Uiso 1 1 calc R . . . .
C81 C 0.0423(9) 0.4581(4) 0.4658(4) 0.095(3) Uani 1 1 d . . . . .
H81 H 0.0707 0.4288 0.4416 0.114 Uiso 1 1 calc R . . . .
C82 C -0.0483(8) 0.4725(4) 0.4469(4) 0.093(3) Uani 1 1 d . . . . .
H82 H -0.0792 0.4531 0.4105 0.112 Uiso 1 1 calc R . . . .
C74 C 0.6563(8) 0.3305(6) 0.5673(4) 0.115(5) Uani 1 1 d . . . . .
H74 H 0.6187 0.3379 0.6004 0.137 Uiso 1 1 calc R . . . .
C75 C 0.7197(8) 0.3724(5) 0.5562(5) 0.121(5) Uani 1 1 d . . . . .
H75 H 0.7271 0.4081 0.5817 0.145 Uiso 1 1 calc R . . . .
C76 C 0.7723(5) 0.3605(4) 0.5062(5) 0.081(3) Uani 1 1 d . . . . .
H76 H 0.8150 0.3891 0.4959 0.098 Uiso 1 1 calc R . . . .
C77 C 0.7624(5) 0.3084(3) 0.4727(3) 0.0564(16) Uani 1 1 d . . . . .
H77 H 0.7999 0.2993 0.4400 0.068 Uiso 1 1 calc R . . . .
C78 C 0.6996(5) 0.2694(3) 0.4854(4) 0.076(2) Uani 1 1 d . . . . .
H78 H 0.6918 0.2332 0.4608 0.091 Uiso 1 1 calc R . . . .
C79 C 0.6472(7) 0.2813(4) 0.5332(6) 0.111(4) Uani 1 1 d . . . . .
H79 H 0.6031 0.2531 0.5419 0.134 Uiso 1 1 calc R . . . .


_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
Fe1 C6 1.996(4) . ?
Fe1 C7 2.028(4) . ?
Fe1 C8 2.062(5) . ?
Fe1 C9 2.058(4) . ?
Fe1 C10 2.032(4) . ?
Fe1 C11 1.997(4) . ?
Fe1 C12 2.039(4) . ?
Fe1 C13 2.060(5) . ?
Fe1 C14 2.068(5) . ?
Fe1 C15 2.039(4) . ?
Si1 N1 1.711(4) . ?
Si1 C1 1.909(6) . ?
Si1 O2 1.665(4) . ?
Si1 N2 1.714(4) . ?
O1 H1 0.8400 . ?
O1 C1 1.363(6) . ?
N1 C6 1.434(5) . ?
N1 C16 1.462(5) . ?
C1 C2 1.364(8) . ?
Fe2 C40 1.992(5) . ?
Fe2 C41 2.035(5) . ?
Fe2 C42 2.065(5) . ?
Fe2 C43 2.048(5) . ?
Fe2 C44 2.037(5) . ?
Fe2 C45 1.997(5) . ?
Fe2 C46 2.023(5) . ?
Fe2 C47 2.054(5) . ?
Fe2 C48 2.063(5) . ?
Fe2 C49 2.027(5) . ?
Si2 C2 1.900(6) . ?
Si2 N3 1.747(4) . ?
Si2 O4 1.686(4) . ?
Si2 N4 1.737(4) . ?
O2 C3 1.412(6) . ?
N2 C11 1.426(5) . ?
N2 C28 1.449(5) . ?
C2 C3 1.419(8) . ?
O3 C5 1.180(8) . ?
N3 C40 1.428(6) . ?
N3 C50 1.450(6) . ?
C3 C4 1.306(7) . ?
O4 H4 0.8400 . ?
N4 C45 1.442(6) . ?
N4 C62 1.465(5) . ?
C4 C5 1.350(9) . ?
C6 C7 1.438(6) . ?
C6 C10 1.436(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.416(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.422(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.424(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.429(6) . ?
C11 C15 1.426(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.427(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.429(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.423(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.409(6) . ?
C16 C21 1.399(6) . ?
C17 C18 1.398(7) . ?
C17 C22 1.526(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(7) . ?
C21 C25 1.519(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.537(7) . ?
C22 C24 1.534(7) . ?
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 H25 1.0000 . ?
C25 C26 1.532(7) . ?
C25 C27 1.531(7) . ?
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 C29 1.405(6) . ?
C28 C33 1.416(6) . ?
C29 C30 1.393(6) . ?
C29 C34 1.514(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(6) . ?
C33 C37 1.508(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.535(7) . ?
C34 C36 1.525(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.528(6) . ?
C37 C39 1.540(6) . ?
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 C41 1.430(7) . ?
C40 C44 1.429(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.422(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.428(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.413(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.439(6) . ?
C45 C49 1.435(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.434(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.416(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.420(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.405(6) . ?
C50 C55 1.419(6) . ?
C51 C52 1.390(7) . ?
C51 C56 1.526(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(7) . ?
C55 C59 1.525(7) . ?
C56 H56 1.0000 . ?
C56 C57 1.553(7) . ?
C56 C58 1.528(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.526(6) . ?
C59 C61 1.527(6) . ?
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 C63 1.412(6) . ?
C62 C67 1.406(6) . ?
C63 C64 1.396(6) . ?
C63 C68 1.519(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.376(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.373(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.392(6) . ?
C67 C71 1.517(6) . ?
C68 H68 1.0000 . ?
C68 C69 1.526(7) . ?
C68 C70 1.536(7) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.535(7) . ?
C71 C73 1.538(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C80 H80 0.9500 . ?
C80 C81 1.376(13) . ?
C80 C82 1.351(14) 3_566 ?
C81 H81 0.9500 . ?
C81 C82 1.445(14) . ?
C82 C80 1.351(14) 3_566 ?
C82 H82 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.381(16) . ?
C74 C79 1.297(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.395(15) . ?
C76 H76 0.9500 . ?
C76 C77 1.347(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.341(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.358(11) . ?
C79 H79 0.9500 . ?

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
C6 Fe1 C7 41.87(18) . . ?
C6 Fe1 C8 69.54(18) . . ?
C6 Fe1 C9 69.71(18) . . ?
C6 Fe1 C10 41.77(17) . . ?
C6 Fe1 C11 98.08(18) . . ?
C6 Fe1 C12 105.67(18) . . ?
C6 Fe1 C13 140.98(19) . . ?
C6 Fe1 C14 166.24(18) . . ?
C6 Fe1 C15 126.13(18) . . ?
C7 Fe1 C8 40.49(18) . . ?
C7 Fe1 C9 68.51(18) . . ?
C7 Fe1 C10 69.30(18) . . ?
C7 Fe1 C12 105.26(18) . . ?
C7 Fe1 C13 115.87(19) . . ?
C7 Fe1 C14 150.51(18) . . ?
C7 Fe1 C15 166.17(18) . . ?
C8 Fe1 C14 123.71(19) . . ?
C9 Fe1 C8 40.37(18) . . ?
C9 Fe1 C13 141.47(19) . . ?
C9 Fe1 C14 117.07(19) . . ?
C10 Fe1 C8 68.45(18) . . ?
C10 Fe1 C9 40.73(18) . . ?
C10 Fe1 C12 137.89(18) . . ?
C10 Fe1 C13 174.56(19) . . ?
C10 Fe1 C14 135.30(19) . . ?
C10 Fe1 C15 106.03(18) . . ?
C11 Fe1 C7 126.16(18) . . ?
C11 Fe1 C8 166.39(18) . . ?
C11 Fe1 C9 141.92(18) . . ?
C11 Fe1 C10 106.46(18) . . ?
C11 Fe1 C12 41.45(17) . . ?
C11 Fe1 C13 69.37(18) . . ?
C11 Fe1 C14 69.09(18) . . ?
C11 Fe1 C15 41.38(17) . . ?
C12 Fe1 C8 134.66(19) . . ?
C12 Fe1 C9 173.77(19) . . ?
C12 Fe1 C13 40.73(18) . . ?
C12 Fe1 C14 68.37(19) . . ?
C13 Fe1 C8 116.42(19) . . ?
C13 Fe1 C14 40.48(19) . . ?
C15 Fe1 C8 151.28(19) . . ?
C15 Fe1 C9 117.02(19) . . ?
C15 Fe1 C12 68.98(18) . . ?
C15 Fe1 C13 68.55(18) . . ?
C15 Fe1 C14 40.53(18) . . ?
N1 Si1 C1 120.5(2) . . ?
N1 Si1 N2 109.84(18) . . ?
O2 Si1 N1 111.75(18) . . ?
O2 Si1 C1 89.6(2) . . ?
O2 Si1 N2 112.74(18) . . ?
N2 Si1 C1 111.2(2) . . ?
C1 O1 H1 109.5 . . ?
C6 N1 Si1 126.1(3) . . ?
C6 N1 C16 111.1(3) . . ?
C16 N1 Si1 122.7(3) . . ?
O1 C1 Si1 119.4(4) . . ?
O1 C1 C2 130.6(5) . . ?
C2 C1 Si1 109.8(4) . . ?
C40 Fe2 C41 41.58(19) . . ?
C40 Fe2 C42 69.2(2) . . ?
C40 Fe2 C43 69.2(2) . . ?
C40 Fe2 C44 41.54(19) . . ?
C40 Fe2 C45 97.19(19) . . ?
C40 Fe2 C46 106.0(2) . . ?
C40 Fe2 C47 142.3(2) . . ?
C40 Fe2 C48 165.4(2) . . ?
C40 Fe2 C49 125.0(2) . . ?
C41 Fe2 C42 40.59(19) . . ?
C41 Fe2 C43 68.6(2) . . ?
C41 Fe2 C44 69.2(2) . . ?
C41 Fe2 C47 117.0(2) . . ?
C41 Fe2 C48 151.9(2) . . ?
C43 Fe2 C42 40.6(2) . . ?
C43 Fe2 C47 141.3(2) . . ?
C43 Fe2 C48 117.1(2) . . ?
C44 Fe2 C42 68.5(2) . . ?
C44 Fe2 C43 40.5(2) . . ?
C44 Fe2 C47 173.7(2) . . ?
C44 Fe2 C48 134.4(2) . . ?
C45 Fe2 C41 124.99(19) . . ?
C45 Fe2 C42 165.2(2) . . ?
C45 Fe2 C43 141.2(2) . . ?
C45 Fe2 C44 105.6(2) . . ?
C45 Fe2 C46 41.95(18) . . ?
C45 Fe2 C47 70.14(19) . . ?
C45 Fe2 C48 69.53(19) . . ?
C45 Fe2 C49 41.79(19) . . ?
C46 Fe2 C41 105.1(2) . . ?
C46 Fe2 C42 134.4(2) . . ?
C46 Fe2 C43 173.7(2) . . ?
C46 Fe2 C44 138.0(2) . . ?
C46 Fe2 C47 41.18(19) . . ?
C46 Fe2 C48 68.6(2) . . ?
C46 Fe2 C49 69.5(2) . . ?
C47 Fe2 C42 116.8(2) . . ?
C47 Fe2 C48 40.2(2) . . ?
C48 Fe2 C42 124.6(2) . . ?
C49 Fe2 C41 165.0(2) . . ?
C49 Fe2 C42 151.6(2) . . ?
C49 Fe2 C43 116.5(2) . . ?
C49 Fe2 C44 104.9(2) . . ?
C49 Fe2 C47 68.8(2) . . ?
C49 Fe2 C48 40.61(19) . . ?
N3 Si2 C2 115.5(2) . . ?
O4 Si2 C2 90.3(2) . . ?
O4 Si2 N3 110.7(2) . . ?
O4 Si2 N4 109.1(2) . . ?
N4 Si2 C2 122.2(2) . . ?
N4 Si2 N3 107.37(19) . . ?
C3 O2 Si1 113.8(3) . . ?
C11 N2 Si1 121.6(3) . . ?
C11 N2 C28 114.3(3) . . ?
C28 N2 Si1 123.5(3) . . ?
C1 C2 Si2 126.7(4) . . ?
C1 C2 C3 111.7(5) . . ?
C3 C2 Si2 121.5(4) . . ?
C40 N3 Si2 126.4(3) . . ?
C40 N3 C50 112.6(3) . . ?
C50 N3 Si2 120.9(3) . . ?
O2 C3 C2 115.0(4) . . ?
C4 C3 O2 119.5(5) . . ?
C4 C3 C2 125.4(5) . . ?
Si2 O4 H4 109.5 . . ?
C45 N4 Si2 126.5(3) . . ?
C45 N4 C62 110.2(3) . . ?
C62 N4 Si2 121.7(3) . . ?
C3 C4 C5 137.7(6) . . ?
O3 C5 C4 171.7(9) . . ?
N1 C6 Fe1 124.2(3) . . ?
N1 C6 C7 125.0(4) . . ?
N1 C6 C10 128.1(4) . . ?
C7 C6 Fe1 70.2(2) . . ?
C10 C6 Fe1 70.5(2) . . ?
C10 C6 C7 106.9(4) . . ?
Fe1 C7 H7 126.8 . . ?
C6 C7 Fe1 67.9(2) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 Fe1 71.1(3) . . ?
C8 C7 C6 108.5(4) . . ?
C8 C7 H7 125.8 . . ?
Fe1 C8 H8 127.6 . . ?
C7 C8 Fe1 68.4(3) . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.3(4) . . ?
C9 C8 Fe1 69.7(3) . . ?
C9 C8 H8 125.8 . . ?
Fe1 C9 H9 127.0 . . ?
C8 C9 Fe1 70.0(3) . . ?
C8 C9 H9 126.0 . . ?
C8 C9 C10 108.1(4) . . ?
C10 C9 Fe1 68.7(2) . . ?
C10 C9 H9 126.0 . . ?
Fe1 C10 H10 127.3 . . ?
C6 C10 Fe1 67.8(2) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 Fe1 70.6(3) . . ?
C9 C10 C6 108.3(4) . . ?
C9 C10 H10 125.9 . . ?
N2 C11 Fe1 122.2(3) . . ?
N2 C11 C12 127.2(4) . . ?
N2 C11 C15 124.8(4) . . ?
C12 C11 Fe1 70.8(2) . . ?
C15 C11 Fe1 70.9(3) . . ?
C15 C11 C12 107.9(4) . . ?
Fe1 C12 H12 127.4 . . ?
C11 C12 Fe1 67.7(2) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 Fe1 70.4(3) . . ?
C13 C12 C11 108.0(4) . . ?
C13 C12 H12 126.0 . . ?
Fe1 C13 H13 126.6 . . ?
C12 C13 Fe1 68.8(2) . . ?
C12 C13 H13 126.1 . . ?
C12 C13 C14 107.9(4) . . ?
C14 C13 Fe1 70.1(3) . . ?
C14 C13 H13 126.1 . . ?
Fe1 C14 H14 127.6 . . ?
C13 C14 Fe1 69.5(3) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 Fe1 68.6(3) . . ?
C15 C14 C13 108.1(4) . . ?
C15 C14 H14 125.9 . . ?
Fe1 C15 H15 127.0 . . ?
C11 C15 Fe1 67.7(2) . . ?
C11 C15 H15 126.0 . . ?
C14 C15 Fe1 70.9(3) . . ?
C14 C15 C11 108.1(4) . . ?
C14 C15 H15 126.0 . . ?
C17 C16 N1 120.1(4) . . ?
C21 C16 N1 118.6(4) . . ?
C21 C16 C17 121.2(4) . . ?
C16 C17 C22 123.8(4) . . ?
C18 C17 C16 117.6(5) . . ?
C18 C17 C22 118.6(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C25 123.7(4) . . ?
C20 C21 C16 118.4(5) . . ?
C20 C21 C25 117.9(4) . . ?
C17 C22 H22 108.4 . . ?
C17 C22 C23 111.7(5) . . ?
C17 C22 C24 110.9(4) . . ?
C23 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
C24 C22 C23 108.9(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.4 . . ?
C21 C25 C26 111.9(5) . . ?
C21 C25 C27 111.7(4) . . ?
C26 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C27 C25 C26 110.9(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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 119.8(4) . . ?
C29 C28 C33 121.6(4) . . ?
C33 C28 N2 118.5(4) . . ?
C28 C29 C34 122.7(4) . . ?
C30 C29 C28 118.0(4) . . ?
C30 C29 C34 119.2(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.7(5) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C37 122.0(4) . . ?
C32 C33 C28 117.4(4) . . ?
C32 C33 C37 120.6(4) . . ?
C29 C34 H34 107.7 . . ?
C29 C34 C35 112.2(4) . . ?
C29 C34 C36 111.5(4) . . ?
C35 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C36 C34 C35 109.8(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37 107.8 . . ?
C33 C37 C38 112.2(4) . . ?
C33 C37 C39 110.8(4) . . ?
C38 C37 H37 107.8 . . ?
C38 C37 C39 110.2(4) . . ?
C39 C37 H37 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 . . ?
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 . . ?
N3 C40 Fe2 123.7(3) . . ?
N3 C40 C41 123.8(4) . . ?
N3 C40 C44 128.2(4) . . ?
C41 C40 Fe2 70.8(3) . . ?
C44 C40 Fe2 70.9(3) . . ?
C44 C40 C41 108.0(4) . . ?
Fe2 C41 H41 127.1 . . ?
C40 C41 Fe2 67.6(3) . . ?
C40 C41 H41 126.1 . . ?
C42 C41 Fe2 70.8(3) . . ?
C42 C41 C40 107.9(4) . . ?
C42 C41 H41 126.1 . . ?
Fe2 C42 H42 127.8 . . ?
C41 C42 Fe2 68.6(3) . . ?
C41 C42 H42 126.2 . . ?
C41 C42 C43 107.7(5) . . ?
C43 C42 Fe2 69.0(3) . . ?
C43 C42 H42 126.2 . . ?
Fe2 C43 H43 126.3 . . ?
C42 C43 Fe2 70.3(3) . . ?
C42 C43 H43 125.7 . . ?
C44 C43 Fe2 69.3(3) . . ?
C44 C43 C42 108.7(4) . . ?
C44 C43 H43 125.7 . . ?
Fe2 C44 H44 127.7 . . ?
C40 C44 Fe2 67.6(3) . . ?
C40 C44 H44 126.1 . . ?
C43 C44 Fe2 70.2(3) . . ?
C43 C44 C40 107.7(4) . . ?
C43 C44 H44 126.1 . . ?
N4 C45 Fe2 125.3(3) . . ?
C46 C45 Fe2 70.0(3) . . ?
C46 C45 N4 127.3(4) . . ?
C49 C45 Fe2 70.2(3) . . ?
C49 C45 N4 125.8(4) . . ?
C49 C45 C46 106.9(4) . . ?
Fe2 C46 H46 127.1 . . ?
C45 C46 Fe2 68.0(3) . . ?
C45 C46 H46 125.9 . . ?
C47 C46 Fe2 70.6(3) . . ?
C47 C46 C45 108.2(4) . . ?
C47 C46 H46 125.9 . . ?
Fe2 C47 H47 126.9 . . ?
C46 C47 Fe2 68.3(3) . . ?
C46 C47 H47 126.1 . . ?
C48 C47 Fe2 70.2(3) . . ?
C48 C47 C46 107.7(4) . . ?
C48 C47 H47 126.1 . . ?
Fe2 C48 H48 128.1 . . ?
C47 C48 Fe2 69.5(3) . . ?
C47 C48 H48 125.6 . . ?
C47 C48 C49 108.7(4) . . ?
C49 C48 Fe2 68.3(3) . . ?
C49 C48 H48 125.6 . . ?
Fe2 C49 H49 126.7 . . ?
C45 C49 Fe2 68.0(3) . . ?
C45 C49 H49 125.8 . . ?
C48 C49 Fe2 71.1(3) . . ?
C48 C49 C45 108.4(4) . . ?
C48 C49 H49 125.8 . . ?
C51 C50 N3 121.2(4) . . ?
C51 C50 C55 120.0(4) . . ?
C55 C50 N3 118.7(4) . . ?
C50 C51 C56 123.7(4) . . ?
C52 C51 C50 118.6(4) . . ?
C52 C51 C56 117.7(4) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 C51 122.1(5) . . ?
C53 C52 H52 118.9 . . ?
C52 C53 H53 120.7 . . ?
C52 C53 C54 118.6(5) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.2(5) . . ?
C55 C54 H54 118.9 . . ?
C50 C55 C59 121.7(4) . . ?
C54 C55 C50 118.4(4) . . ?
C54 C55 C59 119.9(4) . . ?
C51 C56 H56 108.2 . . ?
C51 C56 C57 110.6(4) . . ?
C51 C56 C58 112.4(4) . . ?
C57 C56 H56 108.2 . . ?
C58 C56 H56 108.2 . . ?
C58 C56 C57 109.3(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59 107.9 . . ?
C55 C59 C60 111.1(4) . . ?
C55 C59 C61 110.7(4) . . ?
C60 C59 H59 107.9 . . ?
C60 C59 C61 111.1(4) . . ?
C61 C59 H59 107.9 . . ?
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 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 N4 118.8(4) . . ?
C67 C62 N4 120.9(4) . . ?
C67 C62 C63 120.0(4) . . ?
C62 C63 C68 124.2(4) . . ?
C64 C63 C62 118.8(4) . . ?
C64 C63 C68 117.0(4) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.7(4) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.6(5) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 120.9(5) . . ?
C67 C66 H66 119.5 . . ?
C62 C67 C71 124.1(4) . . ?
C66 C67 C62 118.9(4) . . ?
C66 C67 C71 116.9(4) . . ?
C63 C68 H68 107.9 . . ?
C63 C68 C69 112.5(4) . . ?
C63 C68 C70 110.6(4) . . ?
C69 C68 H68 107.9 . . ?
C69 C68 C70 109.9(4) . . ?
C70 C68 H68 107.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71 108.5 . . ?
C67 C71 C72 111.4(4) . . ?
C67 C71 C73 110.8(4) . . ?
C72 C71 H71 108.5 . . ?
C72 C71 C73 109.2(4) . . ?
C73 C71 H71 108.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C81 C80 H80 120.1 . . ?
C82 C80 H80 120.1 3_566 . ?
C82 C80 C81 119.8(14) 3_566 . ?
C80 C81 H81 119.4 . . ?
C80 C81 C82 121.3(11) . . ?
C82 C81 H81 119.4 . . ?
C80 C82 C81 118.9(10) 3_566 . ?
C80 C82 H82 120.5 3_566 . ?
C81 C82 H82 120.5 . . ?
C75 C74 H74 119.4 . . ?
C79 C74 H74 119.4 . . ?
C79 C74 C75 121.1(9) . . ?
C74 C75 H75 121.1 . . ?
C74 C75 C76 117.7(8) . . ?
C76 C75 H75 121.1 . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.7(9) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0(7) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 119.8 . . ?
C77 C78 C79 120.5(8) . . ?
C79 C78 H78 119.8 . . ?
C74 C79 C78 120.9(10) . . ?
C74 C79 H79 119.5 . . ?
C78 C79 H79 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sv0844
_database_code_depnum_ccdc_archive 'CCDC 2073366'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H100 Fe2 N4 O2 Si2, 2(C6 H6)'
_chemical_formula_sum            'C106 H112 Fe2 N4 O2 Si2'
_chemical_formula_weight         1641.87
_chemical_melting_point          ?
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'
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/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                   22.7412(9)
_cell_length_b                   10.0006(3)
_cell_length_c                   23.1761(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.070(3)
_cell_angle_gamma                90
_cell_volume                     4812.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15085
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.98
_cell_measurement_theta_min      2.13
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.2962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18069
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.976
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
 789 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6515
_reflns_number_total             8840
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8840
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.032
_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)+(0.0597P)²+6.6893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C29(H29), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C25(H25), C26(H26), C27(H27), C37(H37), C38(H38), C40(H40),
  C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
Fe1 Fe 0.92001(2) 0.34231(5) 0.53528(2) 0.01433(13) Uani 1 1 d . . . . .
Si1 Si 0.78643(4) 0.13217(8) 0.52964(4) 0.01218(18) Uani 1 1 d . . . . .
O1 O 0.77618(10) -0.0288(2) 0.53380(11) 0.0182(5) Uani 1 1 d . . . . .
H1 H 0.8114 -0.0683 0.5427 0.027 Uiso 1 1 calc GR . . . .
N1 N 0.84854(11) 0.1814(3) 0.59943(11) 0.0142(5) Uani 1 1 d . . . . .
N2 N 0.80453(11) 0.1612(3) 0.46509(11) 0.0133(5) Uani 1 1 d . . . . .
C1 C 0.89946(14) 0.2717(3) 0.60622(14) 0.0143(6) Uani 1 1 d . . . . .
C2 C 0.96341(14) 0.2337(3) 0.61500(14) 0.0178(7) Uani 1 1 d . . . . .
H2 H 0.9789 0.1448 0.6176 0.021 Uiso 1 1 calc R . . . .
C3 C 0.99951(15) 0.3521(3) 0.61915(14) 0.0193(7) Uani 1 1 d . . . . .
H3 H 1.0432 0.3560 0.6247 0.023 Uiso 1 1 calc R . . . .
C4 C 0.95888(16) 0.4638(3) 0.61364(15) 0.0204(7) Uani 1 1 d . . . . .
H4 H 0.9706 0.5552 0.6146 0.024 Uiso 1 1 calc R . . . .
C5 C 0.89730(15) 0.4142(3) 0.60636(15) 0.0180(7) Uani 1 1 d . . . . .
H5 H 0.8611 0.4671 0.6023 0.022 Uiso 1 1 calc R . . . .
C6 C 0.85203(14) 0.2502(3) 0.46101(14) 0.0152(6) Uani 1 1 d . . . . .
C7 C 0.91486(15) 0.2114(3) 0.46677(14) 0.0180(7) Uani 1 1 d . . . . .
H7 H 0.9315 0.1228 0.4730 0.022 Uiso 1 1 calc R . . . .
C8 C 0.94814(16) 0.3284(3) 0.46162(15) 0.0212(7) Uani 1 1 d . . . . .
H8 H 0.9908 0.3318 0.4639 0.025 Uiso 1 1 calc R . . . .
C9 C 0.90620(16) 0.4389(3) 0.45255(15) 0.0214(7) Uani 1 1 d . . . . .
H9 H 0.9161 0.5296 0.4482 0.026 Uiso 1 1 calc R . . . .
C10 C 0.84695(16) 0.3910(3) 0.45111(15) 0.0187(7) Uani 1 1 d . . . . .
H10 H 0.8101 0.4439 0.4446 0.022 Uiso 1 1 calc R . . . .
C11 C 0.85137(14) 0.1295(3) 0.65960(14) 0.0166(6) Uani 1 1 d . . . . .
C12 C 0.88285(15) 0.0079(3) 0.68407(15) 0.0210(7) Uani 1 1 d . . . . .
C13 C 0.88591(18) -0.0367(4) 0.74185(17) 0.0306(8) Uani 1 1 d . . . . .
H13 H 0.9061 -0.1200 0.7579 0.037 Uiso 1 1 calc R . . . .
C14 C 0.86037(18) 0.0369(4) 0.77666(17) 0.0326(9) Uani 1 1 d . . . . .
H14 H 0.8635 0.0052 0.8164 0.039 Uiso 1 1 calc R . . . .
C15 C 0.83046(17) 0.1563(4) 0.75315(16) 0.0299(8) Uani 1 1 d . . . . .
H15 H 0.8136 0.2075 0.7775 0.036 Uiso 1 1 calc R . . . .
C16 C 0.82418(15) 0.2044(3) 0.69435(15) 0.0193(7) Uani 1 1 d . . . . .
C17 C 0.91451(18) -0.0793(4) 0.65077(17) 0.0282(8) Uani 1 1 d . . . . .
H17 H 0.9071 -0.0366 0.6094 0.034 Uiso 1 1 calc R . . . .
C18 C 0.98790(19) -0.0884(5) 0.6904(2) 0.0395(10) Uani 1 1 d . . . . .
H18A H 1.0060 0.0019 0.7002 0.059 Uiso 1 1 calc GR . . . .
H18B H 1.0081 -0.1362 0.6662 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.9962 -0.1367 0.7297 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.8850(2) -0.2200(4) 0.6377(2) 0.0381(10) Uani 1 1 d . . . . .
H19A H 0.8955 -0.2668 0.6778 0.057 Uiso 1 1 calc GR . . . .
H19B H 0.9026 -0.2699 0.6119 0.057 Uiso 1 1 calc GR . . . .
H19C H 0.8381 -0.2130 0.6150 0.057 Uiso 1 1 calc GR . . . .
C20 C 0.78838(15) 0.3343(3) 0.67152(15) 0.0198(7) Uani 1 1 d . . . . .
H20 H 0.7858 0.3524 0.6281 0.024 Uiso 1 1 calc R . . . .
C21 C 0.82373(17) 0.4520(4) 0.71422(17) 0.0278(8) Uani 1 1 d . . . . .
H21A H 0.8271 0.4360 0.7572 0.042 Uiso 1 1 calc GR . . . .
H21B H 0.7996 0.5347 0.6977 0.042 Uiso 1 1 calc GR . . . .
H21C H 0.8670 0.4602 0.7149 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.71922(15) 0.3230(4) 0.66731(16) 0.0227(7) Uani 1 1 d . . . . .
H22A H 0.6981 0.2449 0.6417 0.034 Uiso 1 1 calc GR . . . .
H22B H 0.6951 0.4040 0.6477 0.034 Uiso 1 1 calc GR . . . .
H22C H 0.7205 0.3129 0.7099 0.034 Uiso 1 1 calc GR . . . .
C23 C 0.76848(14) 0.0876(3) 0.40640(14) 0.0140(6) Uani 1 1 d . . . . .
C24 C 0.78958(15) -0.0389(3) 0.39659(15) 0.0190(7) Uani 1 1 d . . . . .
C25 C 0.75465(16) -0.1071(3) 0.34050(16) 0.0223(7) Uani 1 1 d . . . . .
H25 H 0.7690 -0.1924 0.3336 0.027 Uiso 1 1 calc R . . . .
C26 C 0.69960(17) -0.0529(4) 0.29479(16) 0.0251(8) Uani 1 1 d . . . . .
H26 H 0.6760 -0.1010 0.2570 0.030 Uiso 1 1 calc R . . . .
C27 C 0.67910(15) 0.0713(4) 0.30431(15) 0.0215(7) Uani 1 1 d . . . . .
H27 H 0.6414 0.1086 0.2724 0.026 Uiso 1 1 calc R . . . .
C28 C 0.71216(15) 0.1438(3) 0.35953(14) 0.0174(6) Uani 1 1 d . . . . .
C29 C 0.85067(16) -0.1061(3) 0.44296(16) 0.0211(7) Uani 1 1 d . . . . .
H29 H 0.8695 -0.0485 0.4815 0.025 Uiso 1 1 calc R . . . .
C30 C 0.83791(19) -0.2438(4) 0.46325(19) 0.0320(9) Uani 1 1 d . . . . .
H30A H 0.8035 -0.2376 0.4782 0.048 Uiso 1 1 calc GR . . . .
H30B H 0.8772 -0.2773 0.4974 0.048 Uiso 1 1 calc GR . . . .
H30C H 0.8248 -0.3051 0.4272 0.048 Uiso 1 1 calc GR . . . .
C31 C 0.90016(17) -0.1169(4) 0.41351(18) 0.0293(8) Uani 1 1 d . . . . .
H31A H 0.8838 -0.1778 0.3773 0.044 Uiso 1 1 calc GR . . . .
H31B H 0.9409 -0.1515 0.4451 0.044 Uiso 1 1 calc GR . . . .
H31C H 0.9073 -0.0283 0.3994 0.044 Uiso 1 1 calc GR . . . .
C32 C 0.68678(15) 0.2810(3) 0.36529(15) 0.0197(7) Uani 1 1 d . . . . .
H32 H 0.7117 0.3134 0.4094 0.024 Uiso 1 1 calc R . . . .
C33 C 0.69696(18) 0.3805(3) 0.32036(16) 0.0258(8) Uani 1 1 d . . . . .
H33A H 0.7428 0.3845 0.3290 0.039 Uiso 1 1 calc GR . . . .
H33B H 0.6822 0.4692 0.3266 0.039 Uiso 1 1 calc GR . . . .
H33C H 0.6724 0.3518 0.2766 0.039 Uiso 1 1 calc GR . . . .
C34 C 0.61552(16) 0.2755(4) 0.35397(16) 0.0267(8) Uani 1 1 d . . . . .
H34A H 0.5894 0.2532 0.3096 0.040 Uiso 1 1 calc GR . . . .
H34B H 0.6022 0.3628 0.3637 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.6094 0.2072 0.3813 0.040 Uiso 1 1 calc GR . . . .
C35 C 0.70623(14) 0.2009(3) 0.51966(14) 0.0146(6) Uani 1 1 d . . . . .
C36 C 0.65311(14) 0.1272(3) 0.51680(14) 0.0139(6) Uani 1 1 d . . . . .
C37 C 0.64400(15) -0.0123(3) 0.52491(16) 0.0199(7) Uani 1 1 d . . . . .
H37 H 0.6790 -0.0728 0.5348 0.024 Uiso 1 1 calc R . . . .
C38 C 0.58567(15) -0.0579(3) 0.51845(15) 0.0181(7) Uani 1 1 d . . . . .
H38 H 0.5811 -0.1509 0.5240 0.022 Uiso 1 1 calc R . . . .
C39 C 0.53044(14) 0.0259(3) 0.50378(14) 0.0158(6) Uani 1 1 d . . . . .
C40 C 0.53930(14) 0.1665(3) 0.49674(14) 0.0149(6) Uani 1 1 d . . . . .
H40 H 0.5042 0.2264 0.4877 0.018 Uiso 1 1 calc R . . . .
C41 C 0.59797(14) 0.2142(3) 0.50304(14) 0.0141(6) Uani 1 1 d . . . . .
C42 C 0.61879(14) 0.3495(3) 0.49742(14) 0.0152(6) Uani 1 1 d . . . . .
C43 C 0.58562(15) 0.4684(3) 0.48059(15) 0.0195(7) Uani 1 1 d . . . . .
H43 H 0.5414 0.4723 0.4732 0.023 Uiso 1 1 calc R . . . .
C44 C 0.61757(16) 0.5828(3) 0.47454(15) 0.0216(7) Uani 1 1 d . . . . .
H44 H 0.5947 0.6646 0.4613 0.026 Uiso 1 1 calc R . . . .
C45 C 0.68333(16) 0.5773(3) 0.48799(16) 0.0205(7) Uani 1 1 d . . . . .
H45 H 0.7052 0.6565 0.4854 0.025 Uiso 1 1 calc R . . . .
C46 C 0.71701(15) 0.4581(3) 0.50499(15) 0.0181(7) Uani 1 1 d . . . . .
H46 H 0.7617 0.4558 0.5142 0.022 Uiso 1 1 calc R . . . .
C47 C 0.68512(14) 0.3414(3) 0.50852(14) 0.0150(6) Uani 1 1 d . . . . .
C48 C 0.6737(2) 0.6931(4) 0.63371(17) 0.0354(9) Uani 1 1 d . . . . .
H48 H 0.6923 0.6321 0.6146 0.042 Uiso 1 1 calc R . . . .
C49 C 0.6117(2) 0.6727(4) 0.62807(17) 0.0339(9) Uani 1 1 d . . . . .
H49 H 0.5875 0.5982 0.6050 0.041 Uiso 1 1 calc R . . . .
C50 C 0.58501(19) 0.7615(4) 0.65624(18) 0.0349(9) Uani 1 1 d . . . . .
H50 H 0.5424 0.7477 0.6529 0.042 Uiso 1 1 calc R . . . .
C51 C 0.6201(2) 0.8708(4) 0.68932(18) 0.0359(9) Uani 1 1 d . . . . .
H51 H 0.6014 0.9321 0.7083 0.043 Uiso 1 1 calc R . . . .
C52 C 0.6820(2) 0.8906(4) 0.69475(19) 0.0397(10) Uani 1 1 d . . . . .
H52 H 0.7060 0.9654 0.7176 0.048 Uiso 1 1 calc R . . . .
C53 C 0.7091(2) 0.8021(4) 0.66708(18) 0.0352(9) Uani 1 1 d . . . . .
H53 H 0.7519 0.8157 0.6708 0.042 Uiso 1 1 calc R . . . .


_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
Fe1 C1 2.012(3) . ?
Fe1 C2 2.020(3) . ?
Fe1 C3 2.047(3) . ?
Fe1 C4 2.060(3) . ?
Fe1 C5 2.047(3) . ?
Fe1 C6 2.008(3) . ?
Fe1 C7 2.024(3) . ?
Fe1 C8 2.057(3) . ?
Fe1 C9 2.053(3) . ?
Fe1 C10 2.039(3) . ?
Si1 O1 1.635(2) . ?
Si1 N1 1.729(3) . ?
Si1 N2 1.730(2) . ?
Si1 C35 1.873(3) . ?
O1 H1 0.8400 . ?
N1 C1 1.426(4) . ?
N1 C11 1.465(4) . ?
N2 C6 1.433(4) . ?
N2 C23 1.468(4) . ?
C1 C2 1.435(4) . ?
C1 C5 1.426(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.421(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.429(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.433(4) . ?
C6 C10 1.424(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.425(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.417(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(5) . ?
C11 C16 1.414(4) . ?
C12 C13 1.386(5) . ?
C12 C17 1.525(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(5) . ?
C16 C20 1.509(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.545(5) . ?
C17 C19 1.535(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.537(5) . ?
C20 C22 1.540(4) . ?
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 C24 1.404(4) . ?
C23 C28 1.415(4) . ?
C24 C25 1.394(4) . ?
C24 C29 1.523(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(4) . ?
C28 C32 1.515(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.521(5) . ?
C29 C31 1.540(5) . ?
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 H32 1.0000 . ?
C32 C33 1.525(5) . ?
C32 C34 1.533(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.394(4) . ?
C35 C47 1.472(4) . ?
C36 C37 1.434(4) . ?
C36 C41 1.451(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.352(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.431(4) . ?
C39 C39 1.421(6) 3_656 ?
C39 C40 1.439(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.368(4) . ?
C41 C42 1.456(4) . ?
C42 C43 1.377(4) . ?
C42 C47 1.425(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.399(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(6) . ?
C48 C53 1.389(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.374(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(6) . ?
C53 H53 0.9500 . ?

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
C1 Fe1 C2 41.70(12) . . ?
C1 Fe1 C3 69.53(12) . . ?
C1 Fe1 C4 69.25(13) . . ?
C1 Fe1 C5 41.12(12) . . ?
C1 Fe1 C7 117.09(13) . . ?
C1 Fe1 C8 155.33(14) . . ?
C1 Fe1 C9 158.46(13) . . ?
C1 Fe1 C10 119.69(13) . . ?
C2 Fe1 C3 40.92(13) . . ?
C2 Fe1 C4 68.70(13) . . ?
C2 Fe1 C5 69.03(13) . . ?
C2 Fe1 C7 102.71(13) . . ?
C2 Fe1 C8 121.42(13) . . ?
C2 Fe1 C9 159.82(13) . . ?
C2 Fe1 C10 155.07(13) . . ?
C3 Fe1 C4 40.49(13) . . ?
C3 Fe1 C5 68.53(13) . . ?
C3 Fe1 C8 109.76(13) . . ?
C3 Fe1 C9 127.13(13) . . ?
C5 Fe1 C4 40.72(12) . . ?
C5 Fe1 C8 163.18(13) . . ?
C5 Fe1 C9 126.41(14) . . ?
C6 Fe1 C1 100.67(12) . . ?
C6 Fe1 C2 117.10(13) . . ?
C6 Fe1 C3 155.39(13) . . ?
C6 Fe1 C4 158.38(13) . . ?
C6 Fe1 C5 119.48(12) . . ?
C6 Fe1 C7 41.65(13) . . ?
C6 Fe1 C8 69.45(12) . . ?
C6 Fe1 C9 69.16(13) . . ?
C6 Fe1 C10 41.19(13) . . ?
C7 Fe1 C3 121.47(13) . . ?
C7 Fe1 C4 159.96(13) . . ?
C7 Fe1 C5 154.87(13) . . ?
C7 Fe1 C8 40.85(13) . . ?
C7 Fe1 C9 68.54(14) . . ?
C7 Fe1 C10 68.92(13) . . ?
C8 Fe1 C4 127.19(13) . . ?
C9 Fe1 C4 113.14(14) . . ?
C9 Fe1 C8 40.36(14) . . ?
C10 Fe1 C3 163.00(13) . . ?
C10 Fe1 C4 126.27(14) . . ?
C10 Fe1 C5 108.14(13) . . ?
C10 Fe1 C8 68.30(13) . . ?
C10 Fe1 C9 40.52(13) . . ?
O1 Si1 N1 107.87(12) . . ?
O1 Si1 N2 107.81(12) . . ?
O1 Si1 C35 102.34(13) . . ?
N1 Si1 N2 111.69(12) . . ?
N1 Si1 C35 113.18(13) . . ?
N2 Si1 C35 113.25(13) . . ?
Si1 O1 H1 109.5 . . ?
C1 N1 Si1 126.9(2) . . ?
C1 N1 C11 113.6(2) . . ?
C11 N1 Si1 119.4(2) . . ?
C6 N2 Si1 127.8(2) . . ?
C6 N2 C23 113.7(2) . . ?
C23 N2 Si1 118.52(19) . . ?
N1 C1 Fe1 125.5(2) . . ?
N1 C1 C2 125.4(3) . . ?
N1 C1 C5 127.3(3) . . ?
C2 C1 Fe1 69.45(17) . . ?
C5 C1 Fe1 70.77(18) . . ?
C5 C1 C2 107.3(3) . . ?
Fe1 C2 H2 126.3 . . ?
C1 C2 Fe1 68.85(17) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 Fe1 70.56(19) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 H2 125.9 . . ?
Fe1 C3 H3 126.9 . . ?
C2 C3 Fe1 68.52(17) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Fe1 70.26(18) . . ?
C4 C3 C2 108.2(3) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4 127.1 . . ?
C3 C4 Fe1 69.25(18) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 107.9(3) . . ?
C5 C4 Fe1 69.15(18) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 127.5 . . ?
C1 C5 Fe1 68.11(17) . . ?
C1 C5 C4 108.3(3) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Fe1 70.13(18) . . ?
C4 C5 H5 125.9 . . ?
N2 C6 Fe1 124.5(2) . . ?
N2 C6 C7 125.1(3) . . ?
C7 C6 Fe1 69.80(17) . . ?
C10 C6 Fe1 70.61(18) . . ?
C10 C6 N2 127.7(3) . . ?
C10 C6 C7 107.2(3) . . ?
Fe1 C7 H7 126.3 . . ?
C6 C7 Fe1 68.56(17) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe1 70.82(18) . . ?
C8 C7 C6 108.2(3) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 127.4 . . ?
C7 C8 Fe1 68.32(17) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe1 69.66(18) . . ?
C9 C8 C7 107.7(3) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 126.6 . . ?
C8 C9 Fe1 69.98(18) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 Fe1 69.21(18) . . ?
C10 C9 C8 108.4(3) . . ?
C10 C9 H9 125.8 . . ?
Fe1 C10 H10 127.3 . . ?
C6 C10 Fe1 68.21(18) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 Fe1 70.26(19) . . ?
C9 C10 C6 108.5(3) . . ?
C9 C10 H10 125.8 . . ?
C12 C11 N1 120.5(3) . . ?
C12 C11 C16 119.8(3) . . ?
C16 C11 N1 119.6(3) . . ?
C11 C12 C17 123.9(3) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 C17 117.2(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C20 123.7(3) . . ?
C15 C16 C11 118.6(3) . . ?
C15 C16 C20 117.7(3) . . ?
C12 C17 H17 108.2 . . ?
C12 C17 C18 110.6(3) . . ?
C12 C17 C19 111.4(3) . . ?
C18 C17 H17 108.2 . . ?
C19 C17 H17 108.2 . . ?
C19 C17 C18 110.0(3) . . ?
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 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 108.1 . . ?
C16 C20 C21 111.6(3) . . ?
C16 C20 C22 110.5(3) . . ?
C21 C20 H20 108.1 . . ?
C21 C20 C22 110.5(3) . . ?
C22 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 120.2(3) . . ?
C24 C23 C28 119.7(3) . . ?
C28 C23 N2 120.1(3) . . ?
C23 C24 C29 123.8(3) . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 C29 116.8(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.7(3) . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C32 123.4(3) . . ?
C27 C28 C23 118.6(3) . . ?
C27 C28 C32 118.0(3) . . ?
C24 C29 H29 108.2 . . ?
C24 C29 C31 109.9(3) . . ?
C30 C29 C24 112.5(3) . . ?
C30 C29 H29 108.2 . . ?
C30 C29 C31 109.8(3) . . ?
C31 C29 H29 108.2 . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32 107.8 . . ?
C28 C32 C33 111.2(3) . . ?
C28 C32 C34 111.5(3) . . ?
C33 C32 H32 107.8 . . ?
C33 C32 C34 110.5(3) . . ?
C34 C32 H32 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 Si1 126.4(2) . . ?
C36 C35 C47 106.4(3) . . ?
C47 C35 Si1 127.1(2) . . ?
C35 C36 C37 132.6(3) . . ?
C35 C36 C41 110.3(3) . . ?
C37 C36 C41 117.0(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 118.1 . . ?
C37 C38 C39 123.7(3) . . ?
C39 C38 H38 118.1 . . ?
C38 C39 C40 116.7(3) . . ?
C39 C39 C38 122.1(4) 3_656 . ?
C39 C39 C40 121.2(4) 3_656 . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C42 107.1(3) . . ?
C40 C41 C36 122.1(3) . . ?
C40 C41 C42 130.8(3) . . ?
C43 C42 C41 131.8(3) . . ?
C43 C42 C47 121.2(3) . . ?
C47 C42 C41 106.9(3) . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 120.9(3) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C42 C47 C35 109.4(3) . . ?
C46 C47 C35 132.0(3) . . ?
C46 C47 C42 118.6(3) . . ?
C49 C48 H48 119.7 . . ?
C49 C48 C53 120.6(4) . . ?
C53 C48 H48 119.7 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.3(4) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.1(4) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.1(4) . . ?
C53 C52 H52 120.0 . . ?
C48 C53 H53 120.2 . . ?
C52 C53 C48 119.6(4) . . ?
C52 C53 H53 120.2 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.021 0.070 0.444 10.8 0.0 ?
2 -0.021 -0.070 0.556 10.8 0.0 ?
3 0.021 0.430 0.944 10.8 0.0 ?
4 -0.021 0.570 0.056 10.8 0.0 ?
5 0.500 -0.965 0.750 355.2 84.6 ?
6 0.500 0.040 0.250 355.2 84.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sv0754
_database_code_depnum_ccdc_archive 'CCDC 2073365'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H52 Fe N2 O2 Si'
_chemical_formula_sum            'C48 H52 Fe N2 O2 Si'
_chemical_formula_weight         772.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   11.3202(7)
_cell_length_b                   11.3024(6)
_cell_length_c                   16.7461(9)
_cell_angle_alpha                84.184(4)
_cell_angle_beta                 70.145(5)
_cell_angle_gamma                88.898(5)
_cell_volume                     2004.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.53
_cell_measurement_theta_min      1.81
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.9218
_exptl_absorpt_correction_T_min  0.5092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova et al., Acta Chimica Slovaca, vol. 9, no. 2, 2016, 
pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15109
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.811
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
 422 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6841
_reflns_number_total             8203
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         8203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.026
_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)+(0.0766P)²+1.3162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C29(H29), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C25(H25), C26(H26), C27(H27), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.7214(2) 0.55793(19) 0.16847(14) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.7469(2) 0.4888(2) 0.23726(16) 0.0249(5) Uani 1 1 d . . . . .
H2 H 0.6997 0.4885 0.2963 0.030 Uiso 1 1 calc R . . . .
C3 C 0.8559(2) 0.42063(19) 0.20103(16) 0.0269(5) Uani 1 1 d . . . . .
H3 H 0.8953 0.3684 0.2321 0.032 Uiso 1 1 calc R . . . .
C4 C 0.8957(2) 0.4438(2) 0.11098(17) 0.0283(5) Uani 1 1 d . . . . .
H4 H 0.9652 0.4088 0.0713 0.034 Uiso 1 1 calc R . . . .
C5 C 0.8129(2) 0.5288(2) 0.09047(15) 0.0241(5) Uani 1 1 d . . . . .
H5 H 0.8177 0.5605 0.0347 0.029 Uiso 1 1 calc R . . . .
C6 C 0.8645(2) 0.76056(19) 0.20914(14) 0.0215(5) Uani 1 1 d . . . . .
C7 C 0.9351(2) 0.68981(19) 0.25297(15) 0.0231(5) Uani 1 1 d . . . . .
H7 H 0.9099 0.6686 0.3128 0.028 Uiso 1 1 calc R . . . .
C8 C 1.0483(2) 0.6572(2) 0.19170(16) 0.0261(5) Uani 1 1 d . . . . .
H8 H 1.1122 0.6104 0.2033 0.031 Uiso 1 1 calc R . . . .
C9 C 1.0502(2) 0.7064(2) 0.10967(16) 0.0271(5) Uani 1 1 d . . . . .
H9 H 1.1150 0.6972 0.0570 0.032 Uiso 1 1 calc R . . . .
C10 C 0.9382(2) 0.77179(19) 0.12031(15) 0.0228(5) Uani 1 1 d . . . . .
H10 H 0.9161 0.8154 0.0760 0.027 Uiso 1 1 calc R . . . .
C11 C 0.5429(2) 0.63337(19) 0.12896(14) 0.0214(5) Uani 1 1 d . . . . .
C12 C 0.4383(2) 0.55603(19) 0.16406(14) 0.0223(5) Uani 1 1 d . . . . .
C13 C 0.3610(2) 0.5433(2) 0.11568(15) 0.0250(5) Uani 1 1 d . . . . .
H13 H 0.2905 0.4905 0.1376 0.030 Uiso 1 1 calc R . . . .
C14 C 0.3855(2) 0.6063(2) 0.03623(15) 0.0268(5) Uani 1 1 d . . . . .
H14 H 0.3319 0.5963 0.0043 0.032 Uiso 1 1 calc R . . . .
C15 C 0.4866(2) 0.6830(2) 0.00349(15) 0.0260(5) Uani 1 1 d . . . . .
H15 H 0.5011 0.7272 -0.0504 0.031 Uiso 1 1 calc R . . . .
C16 C 0.5691(2) 0.6973(2) 0.04819(14) 0.0232(5) Uani 1 1 d . . . . .
C17 C 0.4094(2) 0.4836(2) 0.25044(15) 0.0237(5) Uani 1 1 d . . . . .
H17 H 0.4557 0.5217 0.2827 0.028 Uiso 1 1 calc R . . . .
C18 C 0.2692(2) 0.4810(2) 0.30419(16) 0.0298(5) Uani 1 1 d . . . . .
H18A H 0.2225 0.4356 0.2775 0.036 Uiso 1 1 calc GR . . . .
H18B H 0.2381 0.5625 0.3076 0.036 Uiso 1 1 calc GR . . . .
H18C H 0.2575 0.4433 0.3617 0.036 Uiso 1 1 calc GR . . . .
C19 C 0.4587(3) 0.3566(2) 0.23828(16) 0.0300(5) Uani 1 1 d . . . . .
H19A H 0.4460 0.3127 0.2942 0.036 Uiso 1 1 calc GR . . . .
H19B H 0.5484 0.3601 0.2046 0.036 Uiso 1 1 calc GR . . . .
H19C H 0.4129 0.3162 0.2084 0.036 Uiso 1 1 calc GR . . . .
C20 C 0.6809(3) 0.7816(2) 0.00810(15) 0.0281(5) Uani 1 1 d . . . . .
H20 H 0.7309 0.7781 0.0473 0.034 Uiso 1 1 calc R . . . .
C21 C 0.6379(3) 0.9103(2) -0.00209(18) 0.0386(7) Uani 1 1 d . . . . .
H21A H 0.5831 0.9324 0.0534 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.5917 0.9167 -0.0423 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.7114 0.9638 -0.0238 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.7674(3) 0.7471(2) -0.07896(16) 0.0319(6) Uani 1 1 d . . . . .
H22A H 0.7221 0.7553 -0.1197 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.7934 0.6645 -0.0727 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.8418 0.7996 -0.0999 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.7355(2) 0.91580(19) 0.29018(14) 0.0212(4) Uani 1 1 d . . . . .
C24 C 0.7196(2) 0.9079(2) 0.37803(15) 0.0241(5) Uani 1 1 d . . . . .
C25 C 0.7121(3) 1.0124(2) 0.41616(16) 0.0296(5) Uani 1 1 d . . . . .
H25 H 0.7015 1.0083 0.4751 0.036 Uiso 1 1 calc R . . . .
C26 C 0.7197(3) 1.1230(2) 0.37021(17) 0.0307(5) Uani 1 1 d . . . . .
H26 H 0.7149 1.1936 0.3974 0.037 Uiso 1 1 calc R . . . .
C27 C 0.7343(2) 1.1294(2) 0.28453(16) 0.0272(5) Uani 1 1 d . . . . .
H27 H 0.7385 1.2052 0.2534 0.033 Uiso 1 1 calc R . . . .
C28 C 0.7428(2) 1.0276(2) 0.24282(15) 0.0231(5) Uani 1 1 d . . . . .
C29 C 0.7116(2) 0.7900(2) 0.43226(15) 0.0258(5) Uani 1 1 d . . . . .
H29 H 0.7165 0.7245 0.3954 0.031 Uiso 1 1 calc R . . . .
C30 C 0.8232(3) 0.7785(2) 0.46495(17) 0.0323(6) Uani 1 1 d . . . . .
H30A H 0.8149 0.8360 0.5065 0.039 Uiso 1 1 calc GR . . . .
H30B H 0.9017 0.7945 0.4169 0.039 Uiso 1 1 calc GR . . . .
H30C H 0.8242 0.6978 0.4922 0.039 Uiso 1 1 calc GR . . . .
C31 C 0.5870(3) 0.7756(2) 0.50724(16) 0.0344(6) Uani 1 1 d . . . . .
H31A H 0.5826 0.6966 0.5384 0.041 Uiso 1 1 calc GR . . . .
H31B H 0.5168 0.7842 0.4855 0.041 Uiso 1 1 calc GR . . . .
H31C H 0.5821 0.8367 0.5457 0.041 Uiso 1 1 calc GR . . . .
C32 C 0.7642(2) 1.0413(2) 0.14780(15) 0.0247(5) Uani 1 1 d . . . . .
H32 H 0.7500 0.9619 0.1308 0.030 Uiso 1 1 calc R . . . .
C33 C 0.6732(3) 1.1295(2) 0.12475(17) 0.0322(6) Uani 1 1 d . . . . .
H33A H 0.6880 1.2088 0.1387 0.039 Uiso 1 1 calc GR . . . .
H33B H 0.5865 1.1038 0.1573 0.039 Uiso 1 1 calc GR . . . .
H33C H 0.6870 1.1323 0.0636 0.039 Uiso 1 1 calc GR . . . .
C34 C 0.9005(3) 1.0814(2) 0.09709(16) 0.0319(6) Uani 1 1 d . . . . .
H34A H 0.9148 1.0839 0.0358 0.038 Uiso 1 1 calc GR . . . .
H34B H 0.9582 1.0250 0.1122 0.038 Uiso 1 1 calc GR . . . .
H34C H 0.9153 1.1607 0.1109 0.038 Uiso 1 1 calc GR . . . .
C35 C 0.3937(2) 0.7594(2) 0.35819(14) 0.0217(5) Uani 1 1 d . . . . .
C36 C 0.3950(2) 0.84336(19) 0.29452(15) 0.0224(5) Uani 1 1 d . . . . .
C37 C 0.2931(2) 0.7128(2) 0.43596(14) 0.0234(5) Uani 1 1 d . . . . .
C38 C 0.3137(3) 0.6077(2) 0.48108(15) 0.0273(5) Uani 1 1 d . . . . .
H38 H 0.3932 0.5709 0.4623 0.033 Uiso 1 1 calc R . . . .
C39 C 0.2197(3) 0.5569(2) 0.55266(16) 0.0328(6) Uani 1 1 d . . . . .
H39 H 0.2351 0.4851 0.5820 0.039 Uiso 1 1 calc R . . . .
C40 C 0.1034(3) 0.6095(3) 0.58192(17) 0.0375(6) Uani 1 1 d . . . . .
H40 H 0.0388 0.5739 0.6307 0.045 Uiso 1 1 calc R . . . .
C41 C 0.0826(3) 0.7154(3) 0.53871(17) 0.0382(6) Uani 1 1 d . . . . .
H41 H 0.0035 0.7527 0.5588 0.046 Uiso 1 1 calc R . . . .
C42 C 0.1758(2) 0.7670(2) 0.46689(16) 0.0308(5) Uani 1 1 d . . . . .
H42 H 0.1602 0.8395 0.4384 0.037 Uiso 1 1 calc R . . . .
C43 C 0.2936(2) 0.9230(2) 0.28600(14) 0.0231(5) Uani 1 1 d . . . . .
C44 C 0.2004(3) 0.8825(2) 0.25877(19) 0.0342(6) Uani 1 1 d . . . . .
H44 H 0.2044 0.8048 0.2411 0.041 Uiso 1 1 calc R . . . .
C45 C 0.1005(3) 0.9560(3) 0.2574(2) 0.0413(7) Uani 1 1 d . . . . .
H45 H 0.0356 0.9274 0.2400 0.050 Uiso 1 1 calc R . . . .
C46 C 0.0954(3) 1.0696(2) 0.28088(18) 0.0378(6) Uani 1 1 d . . . . .
H46 H 0.0264 1.1186 0.2808 0.045 Uiso 1 1 calc R . . . .
C47 C 0.1908(3) 1.1124(2) 0.30469(17) 0.0352(6) Uani 1 1 d . . . . .
H47 H 0.1883 1.1915 0.3195 0.042 Uiso 1 1 calc R . . . .
C48 C 0.2909(3) 1.0393(2) 0.30700(17) 0.0307(5) Uani 1 1 d . . . . .
H48 H 0.3569 1.0689 0.3228 0.037 Uiso 1 1 calc R . . . .
Fe1 Fe 0.89422(3) 0.59848(3) 0.16720(2) 0.02040(11) Uani 1 1 d . . . . .
N1 N 0.62733(18) 0.64591(16) 0.17676(12) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.74236(18) 0.80806(16) 0.24758(12) 0.0195(4) Uani 1 1 d . . . . .
O1 O 0.50958(15) 0.70392(13) 0.34366(10) 0.0216(3) Uani 1 1 d . . . . .
O2 O 0.51030(15) 0.85604(13) 0.22753(10) 0.0217(3) Uani 1 1 d . . . . .
Si1 Si 0.60536(6) 0.75128(5) 0.24599(4) 0.01890(15) Uani 1 1 d . . . . .


_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
C1 C2 1.433(3) . ?
C1 C5 1.429(3) . ?
C1 Fe1 2.010(2) . ?
C1 N1 1.425(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(3) . ?
C2 Fe1 2.037(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(4) . ?
C3 Fe1 2.046(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.428(3) . ?
C4 Fe1 2.065(2) . ?
C5 H5 0.9500 . ?
C5 Fe1 2.039(2) . ?
C6 C7 1.439(3) . ?
C6 C10 1.431(3) . ?
C6 Fe1 2.010(2) . ?
C6 N2 1.433(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.412(3) . ?
C7 Fe1 2.028(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.422(3) . ?
C8 Fe1 2.058(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.422(3) . ?
C9 Fe1 2.055(3) . ?
C10 H10 0.9500 . ?
C10 Fe1 2.040(2) . ?
C11 C12 1.406(3) . ?
C11 C16 1.406(3) . ?
C11 N1 1.457(3) . ?
C12 C13 1.397(3) . ?
C12 C17 1.522(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(3) . ?
C16 C20 1.516(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.535(3) . ?
C17 C19 1.538(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.536(3) . ?
C20 C22 1.539(4) . ?
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 C24 1.414(3) . ?
C23 C28 1.410(3) . ?
C23 N2 1.460(3) . ?
C24 C25 1.387(3) . ?
C24 C29 1.521(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C28 C32 1.518(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.537(3) . ?
C29 C31 1.535(4) . ?
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 H32 1.0000 . ?
C32 C33 1.535(3) . ?
C32 C34 1.538(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.350(3) . ?
C35 C37 1.466(3) . ?
C35 O1 1.398(3) . ?
C36 C43 1.481(3) . ?
C36 O2 1.401(3) . ?
C37 C38 1.401(3) . ?
C37 C42 1.405(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(4) . ?
C43 C48 1.392(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(4) . ?
C48 H48 0.9500 . ?
N1 Si1 1.7020(19) . ?
N2 Si1 1.699(2) . ?
O1 Si1 1.6667(17) . ?
O2 Si1 1.6608(16) . ?

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
C2 C1 Fe1 70.28(14) . . ?
C5 C1 C2 107.7(2) . . ?
C5 C1 Fe1 70.40(14) . . ?
N1 C1 C2 126.0(2) . . ?
N1 C1 C5 126.1(2) . . ?
N1 C1 Fe1 121.56(15) . . ?
C1 C2 H2 126.2 . . ?
C1 C2 Fe1 68.25(13) . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 H2 126.2 . . ?
C3 C2 Fe1 69.87(14) . . ?
Fe1 C2 H2 127.2 . . ?
C2 C3 H3 125.7 . . ?
C2 C3 Fe1 69.22(13) . . ?
C4 C3 C2 108.6(2) . . ?
C4 C3 H3 125.7 . . ?
C4 C3 Fe1 70.59(13) . . ?
Fe1 C3 H3 126.1 . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 107.9(2) . . ?
C3 C4 Fe1 69.09(13) . . ?
C5 C4 H4 126.0 . . ?
C5 C4 Fe1 68.64(13) . . ?
Fe1 C4 H4 127.8 . . ?
C1 C5 H5 125.9 . . ?
C1 C5 Fe1 68.27(13) . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 H5 125.9 . . ?
C4 C5 Fe1 70.66(13) . . ?
Fe1 C5 H5 126.7 . . ?
C7 C6 Fe1 69.81(12) . . ?
C10 C6 C7 107.1(2) . . ?
C10 C6 Fe1 70.45(12) . . ?
C10 C6 N2 126.85(19) . . ?
N2 C6 C7 126.1(2) . . ?
N2 C6 Fe1 123.82(16) . . ?
C6 C7 H7 125.9 . . ?
C6 C7 Fe1 68.44(12) . . ?
C8 C7 C6 108.2(2) . . ?
C8 C7 H7 125.9 . . ?
C8 C7 Fe1 70.93(13) . . ?
Fe1 C7 H7 126.3 . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.5(2) . . ?
C7 C8 Fe1 68.64(14) . . ?
C9 C8 H8 125.8 . . ?
C9 C8 Fe1 69.68(14) . . ?
Fe1 C8 H8 127.5 . . ?
C8 C9 H9 126.0 . . ?
C8 C9 C10 108.0(2) . . ?
C8 C9 Fe1 69.89(14) . . ?
C10 C9 H9 126.0 . . ?
C10 C9 Fe1 69.11(14) . . ?
Fe1 C9 H9 126.6 . . ?
C6 C10 H10 125.9 . . ?
C6 C10 Fe1 68.17(12) . . ?
C9 C10 C6 108.3(2) . . ?
C9 C10 H10 125.9 . . ?
C9 C10 Fe1 70.25(13) . . ?
Fe1 C10 H10 127.3 . . ?
C12 C11 C16 121.5(2) . . ?
C12 C11 N1 119.2(2) . . ?
C16 C11 N1 119.3(2) . . ?
C11 C12 C17 122.6(2) . . ?
C13 C12 C11 117.9(2) . . ?
C13 C12 C17 119.5(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(2) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C20 123.2(2) . . ?
C15 C16 C11 118.0(2) . . ?
C15 C16 C20 118.8(2) . . ?
C12 C17 H17 107.7 . . ?
C12 C17 C18 112.96(19) . . ?
C12 C17 C19 110.01(19) . . ?
C18 C17 H17 107.7 . . ?
C18 C17 C19 110.7(2) . . ?
C19 C17 H17 107.7 . . ?
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 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 107.9 . . ?
C16 C20 C21 110.9(2) . . ?
C16 C20 C22 112.5(2) . . ?
C21 C20 H20 107.9 . . ?
C21 C20 C22 109.5(2) . . ?
C22 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 120.35(19) . . ?
C28 C23 C24 120.6(2) . . ?
C28 C23 N2 119.07(19) . . ?
C23 C24 C29 122.9(2) . . ?
C25 C24 C23 118.4(2) . . ?
C25 C24 C29 118.6(2) . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(2) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.6(2) . . ?
C28 C27 H27 119.2 . . ?
C23 C28 C32 122.8(2) . . ?
C27 C28 C23 118.4(2) . . ?
C27 C28 C32 118.8(2) . . ?
C24 C29 H29 108.1 . . ?
C24 C29 C30 110.3(2) . . ?
C24 C29 C31 111.7(2) . . ?
C30 C29 H29 108.1 . . ?
C31 C29 H29 108.1 . . ?
C31 C29 C30 110.4(2) . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32 108.2 . . ?
C28 C32 C33 112.2(2) . . ?
C28 C32 C34 110.3(2) . . ?
C33 C32 H32 108.2 . . ?
C33 C32 C34 109.8(2) . . ?
C34 C32 H32 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 132.0(2) . . ?
C36 C35 O1 112.6(2) . . ?
O1 C35 C37 115.30(19) . . ?
C35 C36 C43 129.6(2) . . ?
C35 C36 O2 114.1(2) . . ?
O2 C36 C43 116.33(19) . . ?
C38 C37 C35 118.5(2) . . ?
C38 C37 C42 118.1(2) . . ?
C42 C37 C35 123.3(2) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.9(2) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(2) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 118.9(3) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.4(2) . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C36 120.8(2) . . ?
C44 C43 C48 119.7(2) . . ?
C48 C43 C36 119.5(2) . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(2) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(2) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 119.8(2) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C1 Fe1 C2 41.47(9) . . ?
C1 Fe1 C3 69.35(9) . . ?
C1 Fe1 C4 69.13(10) . . ?
C1 Fe1 C5 41.33(9) . . ?
C1 Fe1 C7 126.17(10) . . ?
C1 Fe1 C8 166.59(10) . . ?
C1 Fe1 C9 145.27(9) . . ?
C1 Fe1 C10 109.98(9) . . ?
C2 Fe1 C3 40.91(10) . . ?
C2 Fe1 C4 68.52(10) . . ?
C2 Fe1 C5 69.11(10) . . ?
C2 Fe1 C8 132.33(10) . . ?
C2 Fe1 C9 172.76(10) . . ?
C2 Fe1 C10 142.11(9) . . ?
C3 Fe1 C4 40.32(10) . . ?
C3 Fe1 C8 113.84(9) . . ?
C3 Fe1 C9 137.36(10) . . ?
C5 Fe1 C3 68.55(9) . . ?
C5 Fe1 C4 40.70(9) . . ?
C5 Fe1 C8 151.94(10) . . ?
C5 Fe1 C9 117.72(10) . . ?
C5 Fe1 C10 106.76(9) . . ?
C6 Fe1 C1 100.43(9) . . ?
C6 Fe1 C2 109.09(10) . . ?
C6 Fe1 C3 144.50(10) . . ?
C6 Fe1 C4 167.10(9) . . ?
C6 Fe1 C5 126.40(9) . . ?
C6 Fe1 C7 41.75(8) . . ?
C6 Fe1 C8 69.20(9) . . ?
C6 Fe1 C9 69.33(9) . . ?
C6 Fe1 C10 41.38(9) . . ?
C7 Fe1 C2 105.40(10) . . ?
C7 Fe1 C3 116.38(9) . . ?
C7 Fe1 C4 150.82(9) . . ?
C7 Fe1 C5 165.92(9) . . ?
C7 Fe1 C8 40.44(10) . . ?
C7 Fe1 C9 68.53(10) . . ?
C7 Fe1 C10 69.12(9) . . ?
C8 Fe1 C4 122.24(10) . . ?
C9 Fe1 C4 114.65(10) . . ?
C9 Fe1 C8 40.44(10) . . ?
C10 Fe1 C3 173.91(10) . . ?
C10 Fe1 C4 133.59(10) . . ?
C10 Fe1 C8 68.30(9) . . ?
C10 Fe1 C9 40.65(9) . . ?
C1 N1 C11 116.08(17) . . ?
C1 N1 Si1 121.96(15) . . ?
C11 N1 Si1 121.69(14) . . ?
C6 N2 C23 117.09(18) . . ?
C6 N2 Si1 125.52(15) . . ?
C23 N2 Si1 117.37(15) . . ?
C35 O1 Si1 108.96(13) . . ?
C36 O2 Si1 108.22(13) . . ?
N2 Si1 N1 112.98(10) . . ?
O1 Si1 N1 112.28(9) . . ?
O1 Si1 N2 111.85(9) . . ?
O2 Si1 N1 110.57(9) . . ?
O2 Si1 N2 112.61(9) . . ?
O2 Si1 O1 95.33(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sv0652
_database_code_depnum_ccdc_archive 'CCDC 2073363'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H52 Fe N2 O Si'
_chemical_formula_sum            'C48 H52 Fe N2 O Si'
_chemical_formula_weight         756.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.9638(5)
_cell_length_b                   17.1476(5)
_cell_length_c                   12.4864(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.840(4)
_cell_angle_gamma                90
_cell_volume                     1993.80(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24628
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.85
_cell_measurement_theta_min      2.11
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.9357
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14675
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.111
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
 409 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4065
_reflns_number_total             4729
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+1.8752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C26(0.5) C27(0.5) H27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5)
 C30(0.5) H30(0.5) C31(0.5) H31(0.5)
3.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
3.c Fitted hexagon refined as free rotating group:
 C26(C27,C28,C29,C30,C31)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.7101(2) 0.65906(10) 0.95798(16) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.8603(2) 0.65602(11) 0.97692(18) 0.0221(4) Uani 1 1 d . . . . .
H2 H 0.9019 0.6564 0.9192 0.026 Uiso 1 1 calc R . . . .
C3 C 0.9365(2) 0.65228(11) 1.09689(19) 0.0275(5) Uani 1 1 d . . . . .
H3 H 1.0379 0.6503 1.1334 0.033 Uiso 1 1 calc R . . . .
C4 C 0.8352(2) 0.65199(12) 1.15265(18) 0.0268(5) Uani 1 1 d . . . . .
H4 H 0.8572 0.6500 1.2331 0.032 Uiso 1 1 calc R . . . .
C5 C 0.6951(2) 0.65519(11) 1.06789(17) 0.0222(4) Uani 1 1 d . . . . .
H5 H 0.6073 0.6548 1.0816 0.027 Uiso 1 1 calc R . . . .
C6 C 0.5205(2) 0.59472(10) 0.79995(15) 0.0160(4) Uani 1 1 d . . . . .
C7 C 0.5793(2) 0.54467(11) 0.73897(16) 0.0190(4) Uani 1 1 d . . . . .
C8 C 0.5058(2) 0.47580(12) 0.69357(17) 0.0254(4) Uani 1 1 d . . . . .
H8 H 0.5454 0.4406 0.6540 0.031 Uiso 1 1 calc R . . . .
C9 C 0.3763(3) 0.45811(12) 0.70538(18) 0.0279(5) Uani 1 1 d . . . . .
H9 H 0.3264 0.4118 0.6724 0.033 Uiso 1 1 calc R . . . .
C10 C 0.3199(2) 0.50777(12) 0.76494(17) 0.0240(4) Uani 1 1 d . . . . .
H10 H 0.2307 0.4953 0.7722 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3908(2) 0.57618(11) 0.81498(16) 0.0183(4) Uani 1 1 d . . . . .
C12 C 0.7197(2) 0.56082(11) 0.72090(17) 0.0210(4) Uani 1 1 d . . . . .
H12 H 0.7547 0.6135 0.7533 0.025 Uiso 1 1 calc R . . . .
C13 C 0.6985(3) 0.56164(13) 0.59308(19) 0.0318(5) Uani 1 1 d . . . . .
H13A H 0.6663 0.5101 0.5600 0.048 Uiso 1 1 calc GR . . . .
H13B H 0.7896 0.5746 0.5839 0.048 Uiso 1 1 calc GR . . . .
H13C H 0.6260 0.6007 0.5536 0.048 Uiso 1 1 calc GR . . . .
C14 C 0.8331(2) 0.50061(12) 0.7849(2) 0.0310(5) Uani 1 1 d . . . . .
H14A H 0.8513 0.5041 0.8672 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.9223 0.5110 0.7710 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.7985 0.4482 0.7574 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.3260(2) 0.62401(12) 0.88650(18) 0.0229(4) Uani 1 1 d . . . . .
H15 H 0.3860 0.6718 0.9138 0.028 Uiso 1 1 calc R . . . .
C16 C 0.3267(3) 0.57717(13) 0.9915(2) 0.0317(5) Uani 1 1 d . . . . .
H16A H 0.2629 0.5320 0.9663 0.048 Uiso 1 1 calc GR . . . .
H16B H 0.2931 0.6104 1.0408 0.048 Uiso 1 1 calc GR . . . .
H16C H 0.4245 0.5592 1.0345 0.048 Uiso 1 1 calc GR . . . .
C17 C 0.1723(3) 0.64936(16) 0.8160(3) 0.0429(6) Uani 1 1 d . . . . .
H17A H 0.1727 0.6802 0.7501 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.1339 0.6810 0.8640 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.1119 0.6031 0.7890 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.4621(3) 0.7500 0.6224(3) 0.0232(6) Uani 1 2 d S T P . .
C19 C 0.3619(3) 0.7500 0.5167(3) 0.0288(7) Uani 1 2 d S T P . .
C20 C 0.3901(3) 0.7500 0.4077(2) 0.0234(6) Uani 1 2 d S T P . .
C21 C 0.2748(3) 0.7500 0.3023(3) 0.0256(6) Uani 1 2 d S T P . .
H21 H 0.1793 0.7500 0.3020 0.031 Uiso 1 2 calc RS T P . .
C22 C 0.2972(3) 0.7500 0.1988(3) 0.0278(6) Uani 1 2 d S T P . .
H22 H 0.2173 0.7500 0.1288 0.033 Uiso 1 2 calc RS T P . .
C23 C 0.4350(3) 0.7500 0.1971(3) 0.0288(7) Uani 1 2 d S T P . .
H23 H 0.4504 0.7500 0.1262 0.035 Uiso 1 2 calc RS T P . .
C24 C 0.5506(3) 0.7500 0.2996(3) 0.0276(6) Uani 1 2 d S T P . .
H24 H 0.6455 0.7500 0.2986 0.033 Uiso 1 2 calc RS T P . .
C25 C 0.5301(3) 0.7500 0.4038(3) 0.0258(6) Uani 1 2 d S T P . .
H25 H 0.6109 0.7500 0.4731 0.031 Uiso 1 2 calc RS T P . .
C26 C 0.2089(3) 0.72850(15) 0.5092(2) 0.0220(9) Uani 0.5 1 d . . . . .
C27 C 0.1537(3) 0.65323(13) 0.4971(3) 0.0344(10) Uani 0.5 1 d G . . . .
H27 H 0.2123 0.6102 0.4940 0.041 Uiso 0.5 1 calc R . . . .
C28 C 0.0127(3) 0.64090(18) 0.4896(3) 0.0385(11) Uani 0.5 1 d G . . . .
H28 H -0.0250 0.5895 0.4813 0.046 Uiso 0.5 1 calc R . . . .
C29 C -0.0731(3) 0.7038(2) 0.4941(3) 0.0408(15) Uani 0.5 1 d G . . . .
H29 H -0.1694 0.6954 0.4889 0.049 Uiso 0.5 1 calc R . . . .
C30 C -0.0178(4) 0.7791(2) 0.5061(3) 0.0507(18) Uani 0.5 1 d G . . . .
H30 H -0.0764 0.8221 0.5092 0.061 Uiso 0.5 1 calc R . . . .
C31 C 0.1231(4) 0.79144(13) 0.5137(3) 0.0400(12) Uani 0.5 1 d G . . . .
H31 H 0.1609 0.8429 0.5219 0.048 Uiso 0.5 1 calc R . . . .
Fe1 Fe 0.81081(4) 0.7500 1.05428(3) 0.01454(11) Uani 1 2 d S T P . .
N1 N 0.59545(16) 0.66640(8) 0.84982(13) 0.0146(3) Uani 1 1 d . . . . .
Si1 Si 0.56480(8) 0.7500 0.77185(6) 0.01628(17) Uani 1 2 d S T P . .
O1 O 0.6174(2) 0.7500 0.65542(17) 0.0228(4) Uani 1 2 d S T P . .


_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
C1 C2 1.431(3) . ?
C1 C5 1.434(3) . ?
C1 Fe1 2.0066(17) . ?
C1 N1 1.431(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.420(3) . ?
C2 Fe1 2.0278(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(3) . ?
C3 Fe1 2.046(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.421(3) . ?
C4 Fe1 2.044(2) . ?
C5 H5 0.9500 . ?
C5 Fe1 2.0347(19) . ?
C6 C7 1.406(3) . ?
C6 C11 1.407(3) . ?
C6 N1 1.458(2) . ?
C7 C8 1.399(3) . ?
C7 C12 1.520(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(3) . ?
C11 C15 1.515(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.534(3) . ?
C12 C14 1.529(3) . ?
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 H15 1.0000 . ?
C15 C16 1.536(3) . ?
C15 C17 1.533(3) . ?
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 C19 1.342(4) . ?
C18 Si1 1.781(3) . ?
C18 O1 1.453(4) . ?
C19 C20 1.484(4) . ?
C19 C26 1.539(4) 4_575 ?
C19 C26 1.539(4) . ?
C20 C21 1.406(4) . ?
C20 C25 1.413(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C26 C26 0.737(5) 4_575 ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C26 C31 0.9404(16) 4_575 ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
Fe1 C1 2.0066(17) 4_575 ?
Fe1 C2 2.0278(19) 4_575 ?
Fe1 C3 2.046(2) 4_575 ?
Fe1 C4 2.044(2) 4_575 ?
Fe1 C5 2.0347(19) 4_575 ?
N1 Si1 1.6984(15) . ?
Si1 N1 1.6984(15) 4_575 ?
Si1 O1 1.712(2) . ?

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
C2 C1 C5 107.39(17) . . ?
C2 C1 Fe1 70.02(10) . . ?
C5 C1 Fe1 70.28(10) . . ?
N1 C1 C2 126.58(18) . . ?
N1 C1 C5 126.01(17) . . ?
N1 C1 Fe1 123.95(12) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 Fe1 68.43(10) . . ?
C3 C2 C1 108.12(19) . . ?
C3 C2 H2 125.9 . . ?
C3 C2 Fe1 70.28(11) . . ?
Fe1 C2 H2 126.9 . . ?
C2 C3 H3 125.9 . . ?
C2 C3 Fe1 68.93(11) . . ?
C4 C3 C2 108.20(18) . . ?
C4 C3 H3 125.9 . . ?
C4 C3 Fe1 69.72(12) . . ?
Fe1 C3 H3 127.0 . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.46(18) . . ?
C3 C4 Fe1 69.80(11) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 Fe1 69.24(11) . . ?
Fe1 C4 H4 126.8 . . ?
C1 C5 H5 126.1 . . ?
C1 C5 Fe1 68.18(10) . . ?
C4 C5 C1 107.81(18) . . ?
C4 C5 H5 126.1 . . ?
C4 C5 Fe1 69.98(11) . . ?
Fe1 C5 H5 127.3 . . ?
C7 C6 C11 120.92(17) . . ?
C7 C6 N1 119.80(17) . . ?
C11 C6 N1 119.28(16) . . ?
C6 C7 C12 123.52(17) . . ?
C8 C7 C6 118.42(19) . . ?
C8 C7 C12 118.06(18) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.85(18) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(2) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 124.07(16) . . ?
C10 C11 C6 118.19(18) . . ?
C10 C11 C15 117.69(18) . . ?
C7 C12 H12 108.2 . . ?
C7 C12 C13 111.27(18) . . ?
C7 C12 C14 110.35(16) . . ?
C13 C12 H12 108.2 . . ?
C14 C12 H12 108.2 . . ?
C14 C12 C13 110.63(18) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.5 . . ?
C11 C15 C16 110.29(17) . . ?
C11 C15 C17 111.30(19) . . ?
C16 C15 H15 108.5 . . ?
C17 C15 H15 108.5 . . ?
C17 C15 C16 109.77(19) . . ?
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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 Si1 168.5(3) . . ?
C19 C18 O1 128.5(3) . . ?
O1 C18 Si1 62.97(14) . . ?
C18 C19 C20 125.8(3) . . ?
C18 C19 C26 115.7(3) . 4_575 ?
C18 C19 C26 115.7(3) . . ?
C20 C19 C26 116.8(2) . 4_575 ?
C20 C19 C26 116.8(2) . . ?
C26 C19 C26 27.7(2) . 4_575 ?
C21 C20 C19 120.0(3) . . ?
C21 C20 C25 117.1(3) . . ?
C25 C20 C19 122.9(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C26 C19 76.14(10) 4_575 . ?
C26 C26 C27 158.20(10) 4_575 . ?
C26 C26 C31 111.3(3) 4_575 4_575 ?
C26 C26 C31 39.07(10) 4_575 . ?
C27 C26 C19 125.05(18) . . ?
C27 C26 C31 120.0 . . ?
C31 C26 C19 114.94(18) . . ?
C31 C26 C19 170.1(3) 4_575 . ?
C31 C26 C27 48.4(2) 4_575 . ?
C31 C26 C31 72.2(3) 4_575 . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C1 Fe1 C1 102.00(10) . 4_575 ?
C1 Fe1 C2 41.55(8) 4_575 4_575 ?
C1 Fe1 C2 119.13(8) 4_575 . ?
C1 Fe1 C2 41.55(8) . . ?
C1 Fe1 C2 119.13(8) . 4_575 ?
C1 Fe1 C3 69.43(8) 4_575 4_575 ?
C1 Fe1 C3 157.21(9) . 4_575 ?
C1 Fe1 C3 69.43(8) . . ?
C1 Fe1 C3 157.21(9) 4_575 . ?
C1 Fe1 C4 157.83(9) . 4_575 ?
C1 Fe1 C4 69.41(8) 4_575 4_575 ?
C1 Fe1 C4 157.83(9) 4_575 . ?
C1 Fe1 C4 69.41(8) . . ?
C1 Fe1 C5 41.55(8) 4_575 4_575 ?
C1 Fe1 C5 119.57(8) . 4_575 ?
C1 Fe1 C5 41.55(8) . . ?
C1 Fe1 C5 119.57(8) 4_575 . ?
C2 Fe1 C2 105.25(12) 4_575 . ?
C2 Fe1 C3 123.01(9) 4_575 . ?
C2 Fe1 C3 40.79(8) . . ?
C2 Fe1 C3 40.79(8) 4_575 4_575 ?
C2 Fe1 C3 123.02(9) . 4_575 ?
C2 Fe1 C4 160.45(9) . 4_575 ?
C2 Fe1 C4 68.64(9) 4_575 4_575 ?
C2 Fe1 C4 160.45(9) 4_575 . ?
C2 Fe1 C4 68.64(9) . . ?
C2 Fe1 C5 156.32(8) 4_575 . ?
C2 Fe1 C5 156.31(8) . 4_575 ?
C2 Fe1 C5 69.25(9) 4_575 4_575 ?
C2 Fe1 C5 69.25(9) . . ?
C3 Fe1 C3 110.01(12) 4_575 . ?
C4 Fe1 C3 40.48(10) . . ?
C4 Fe1 C3 40.48(10) 4_575 4_575 ?
C4 Fe1 C3 125.89(8) 4_575 . ?
C4 Fe1 C3 125.88(8) . 4_575 ?
C4 Fe1 C4 110.58(12) 4_575 . ?
C5 Fe1 C3 160.96(9) 4_575 . ?
C5 Fe1 C3 160.96(9) . 4_575 ?
C5 Fe1 C3 68.66(9) . . ?
C5 Fe1 C3 68.66(9) 4_575 4_575 ?
C5 Fe1 C4 40.78(8) . . ?
C5 Fe1 C4 123.81(9) . 4_575 ?
C5 Fe1 C4 40.78(8) 4_575 4_575 ?
C5 Fe1 C4 123.81(9) 4_575 . ?
C5 Fe1 C5 106.08(13) . 4_575 ?
C1 N1 C6 116.39(14) . . ?
C1 N1 Si1 122.40(12) . . ?
C6 N1 Si1 120.43(12) . . ?
N1 Si1 C18 121.32(6) 4_575 . ?
N1 Si1 C18 121.32(6) . . ?
N1 Si1 N1 115.14(11) . 4_575 ?
N1 Si1 O1 116.10(6) 4_575 . ?
N1 Si1 O1 116.10(6) . . ?
O1 Si1 C18 49.13(12) . . ?
C18 O1 Si1 67.90(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sv0994
_database_code_depnum_ccdc_archive 'CCDC 2073367'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H84 Fe2 N4 O3 Si2, 1.5(C6 H6)'
_chemical_formula_sum            'C82 H93 Fe2 N4 O3 Si2'
_chemical_formula_weight         1350.48
_chemical_melting_point          ?
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'
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/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                   15.180(3)
_cell_length_b                   22.128(2)
_cell_length_c                   20.694(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.132(14)
_cell_angle_gamma                90
_cell_volume                     6911.5(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28554
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.47
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.344
_exptl_absorpt_coefficient_mu    4.108
_exptl_absorpt_correction_T_max  0.6211
_exptl_absorpt_correction_T_min  0.1813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24200
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.902
_diffrn_reflns_theta_min         2.933
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
 767 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9917
_reflns_number_total             12476
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.995
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         12476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.042
_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)+(0.0747P)²+20.1629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H73A,H73B,H73C} of C73, {H72A,H72B,H72C} of C72, {H61A,
  H61B,H61C} of C61, {H69A,H69B,H69C} of C69, {H57A,H57B,H57C} of C57, {H60A,
  H60B,H60C} of C60, {H58A,H58B,H58C} of C58, {H24A,H24B,H24C} of C24, {H23A,
  H23B,H23C} of C23, {H26A,H26B,H26C} of C26, {H27A,H27B,H27C} of C27, {H36A,
  H36B,H36C} of C36, {H35A,H35B,H35C} of C35, {H38A,H38B,H38C} of C38, {H39A,
  H39B,H39C} of C39
 At 1.5 times of:
  {H70A,H70B,H70C} of C70
2.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C34(H34), C37(H37), C56(H56), C59(H59), C68(H68), C71(H71)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C30(H30), C31(H31), C32(H32), C41(H41), C42(H42),
  C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52),
 C53(H53), C54(H54), C64(H64), C65(H65), C66(H66), C74(H74), C75(H75), C76(H76),
  C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C),
 C61(H61A,H61B,H61C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C)
;
_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
Fe1 Fe 0.50735(4) 0.53616(3) 0.63052(3) 0.01930(15) Uani 1 1 d . . . . .
Si1 Si 0.37079(7) 0.45009(5) 0.72779(5) 0.0217(2) Uani 1 1 d . . . . .
O1 O 0.1992(2) 0.45787(15) 0.65935(16) 0.0434(8) Uani 1 1 d . . . . .
N1 N 0.4480(2) 0.41660(14) 0.68518(15) 0.0207(7) Uani 1 1 d . . . . .
C1 C 0.2429(3) 0.4367(2) 0.7086(2) 0.0366(11) Uani 1 1 d . . . . .
Fe2 Fe -0.01414(4) 0.28122(3) 0.89651(3) 0.01847(15) Uani 1 1 d . . . . .
Si2 Si 0.13974(7) 0.36566(5) 0.81438(5) 0.0242(2) Uani 1 1 d . . . . .
O2 O 0.37155(18) 0.41349(13) 0.80144(14) 0.0291(6) Uani 1 1 d . . . . .
N2 N 0.3964(2) 0.52499(14) 0.74095(15) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.2166(3) 0.4062(2) 0.7625(2) 0.0333(10) Uani 1 1 d . . . . .
O3 O 0.3389(3) 0.3247(2) 0.9639(2) 0.0766(14) Uani 1 1 d . . . . .
N3 N 0.1068(2) 0.29371(14) 0.79152(15) 0.0199(6) Uani 1 1 d . . . . .
C3 C 0.2866(3) 0.39484(19) 0.8090(2) 0.0327(10) Uani 1 1 d . . . . .
N4 N 0.0586(2) 0.40224(14) 0.85087(15) 0.0187(6) Uani 1 1 d . . . . .
C4 C 0.2624(3) 0.3631(2) 0.8626(2) 0.0370(11) Uani 1 1 d . . . . .
C5 C 0.3048(3) 0.3433(2) 0.9156(3) 0.0434(12) Uani 1 1 d . . . . .
C6 C 0.5135(3) 0.44878(17) 0.65369(18) 0.0209(8) Uani 1 1 d . . . . .
C7 C 0.5135(3) 0.45544(17) 0.58493(18) 0.0236(8) Uani 1 1 d . . . . .
H7 H 0.4706 0.4391 0.5529 0.028 Uiso 1 1 calc R . . . .
C8 C 0.5875(3) 0.49026(18) 0.57256(19) 0.0264(8) Uani 1 1 d . . . . .
H8 H 0.6027 0.5017 0.5309 0.032 Uiso 1 1 calc R . . . .
C9 C 0.6357(3) 0.50538(18) 0.63349(19) 0.0257(8) Uani 1 1 d . . . . .
H9 H 0.6880 0.5292 0.6396 0.031 Uiso 1 1 calc R . . . .
C10 C 0.5912(2) 0.47844(17) 0.68350(19) 0.0216(8) Uani 1 1 d . . . . .
H10 H 0.6098 0.4799 0.7288 0.026 Uiso 1 1 calc R . . . .
C11 C 0.4165(2) 0.56190(17) 0.68813(18) 0.0202(8) Uani 1 1 d . . . . .
C12 C 0.3767(3) 0.55865(19) 0.62220(19) 0.0251(8) Uani 1 1 d . . . . .
H12 H 0.3283 0.5336 0.6064 0.030 Uiso 1 1 calc R . . . .
C13 C 0.4221(3) 0.59941(19) 0.5850(2) 0.0299(9) Uani 1 1 d . . . . .
H13 H 0.4103 0.6059 0.5395 0.036 Uiso 1 1 calc R . . . .
C14 C 0.4882(3) 0.62898(18) 0.6269(2) 0.0278(9) Uani 1 1 d . . . . .
H14 H 0.5277 0.6591 0.6146 0.033 Uiso 1 1 calc R . . . .
C15 C 0.4853(3) 0.60554(17) 0.69135(18) 0.0225(8) Uani 1 1 d . . . . .
H15 H 0.5225 0.6171 0.7292 0.027 Uiso 1 1 calc R . . . .
C16 C 0.4541(2) 0.35127(17) 0.67543(18) 0.0209(8) Uani 1 1 d . . . . .
C17 C 0.4040(3) 0.32319(18) 0.62271(19) 0.0261(8) Uani 1 1 d . . . . .
C18 C 0.4187(3) 0.2619(2) 0.6122(2) 0.0321(10) Uani 1 1 d . . . . .
H18 H 0.3848 0.2420 0.5772 0.039 Uiso 1 1 calc R . . . .
C19 C 0.4806(3) 0.22981(19) 0.6510(2) 0.0340(10) Uani 1 1 d . . . . .
H19 H 0.4904 0.1884 0.6421 0.041 Uiso 1 1 calc R . . . .
C20 C 0.5289(3) 0.25769(19) 0.7030(2) 0.0318(9) Uani 1 1 d . . . . .
H20 H 0.5718 0.2350 0.7296 0.038 Uiso 1 1 calc R . . . .
C21 C 0.5160(3) 0.31845(18) 0.7171(2) 0.0247(8) Uani 1 1 d . . . . .
C22 C 0.3349(3) 0.3561(2) 0.57678(19) 0.0301(9) Uani 1 1 d . . . . .
H22 H 0.3365 0.4000 0.5886 0.036 Uiso 1 1 calc R . . . .
C23 C 0.3532(4) 0.3504(2) 0.5057(2) 0.0499(14) Uani 1 1 d . . . . .
H23A H 0.3422 0.3087 0.4910 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.4151 0.3610 0.5017 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.3141 0.3778 0.4787 0.060 Uiso 1 1 calc GR . . . .
C24 C 0.2417(3) 0.3318(2) 0.5842(2) 0.0379(11) Uani 1 1 d . . . . .
H24A H 0.1974 0.3578 0.5601 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.2322 0.3315 0.6303 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.2363 0.2906 0.5669 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.5696(3) 0.34621(19) 0.7758(2) 0.0300(9) Uani 1 1 d . . . . .
H25 H 0.5495 0.3890 0.7797 0.036 Uiso 1 1 calc R . . . .
C26 C 0.6692(3) 0.3473(2) 0.7677(3) 0.0440(12) Uani 1 1 d . . . . .
H26A H 0.6788 0.3701 0.7284 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.6907 0.3058 0.7638 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.7015 0.3667 0.8057 0.053 Uiso 1 1 calc GR . . . .
C27 C 0.5541(4) 0.3132(2) 0.8385(2) 0.0443(12) Uani 1 1 d . . . . .
H27A H 0.5720 0.2709 0.8354 0.053 Uiso 1 1 calc GR . . . .
H27B H 0.4911 0.3152 0.8448 0.053 Uiso 1 1 calc GR . . . .
H27C H 0.5892 0.3324 0.8753 0.053 Uiso 1 1 calc GR . . . .
C28 C 0.3842(2) 0.55779(16) 0.79978(18) 0.0190(7) Uani 1 1 d . . . . .
C29 C 0.4455(2) 0.55135(17) 0.85475(18) 0.0210(8) Uani 1 1 d . . . . .
C30 C 0.4332(3) 0.58499(17) 0.91013(19) 0.0239(8) Uani 1 1 d . . . . .
H30 H 0.4741 0.5809 0.9480 0.029 Uiso 1 1 calc R . . . .
C31 C 0.3626(3) 0.62408(18) 0.9107(2) 0.0291(9) Uani 1 1 d . . . . .
H31 H 0.3547 0.6463 0.9490 0.035 Uiso 1 1 calc R . . . .
C32 C 0.3033(3) 0.63093(18) 0.8558(2) 0.0272(9) Uani 1 1 d . . . . .
H32 H 0.2555 0.6586 0.8564 0.033 Uiso 1 1 calc R . . . .
C33 C 0.3122(2) 0.59799(17) 0.79924(19) 0.0216(8) Uani 1 1 d . . . . .
C34 C 0.5276(3) 0.51169(19) 0.85579(19) 0.0262(8) Uani 1 1 d . . . . .
H34 H 0.5223 0.4878 0.8146 0.031 Uiso 1 1 calc R . . . .
C35 C 0.6115(3) 0.5499(2) 0.8573(2) 0.0345(10) Uani 1 1 d . . . . .
H35A H 0.6187 0.5738 0.8974 0.041 Uiso 1 1 calc GR . . . .
H35B H 0.6068 0.5771 0.8197 0.041 Uiso 1 1 calc GR . . . .
H35C H 0.6630 0.5234 0.8558 0.041 Uiso 1 1 calc GR . . . .
C36 C 0.5355(3) 0.4667(2) 0.9125(2) 0.0353(10) Uani 1 1 d . . . . .
H36A H 0.5852 0.4392 0.9083 0.042 Uiso 1 1 calc GR . . . .
H36B H 0.4806 0.4433 0.9117 0.042 Uiso 1 1 calc GR . . . .
H36C H 0.5457 0.4888 0.9536 0.042 Uiso 1 1 calc GR . . . .
C37 C 0.2462(2) 0.60702(18) 0.7395(2) 0.0245(8) Uani 1 1 d . . . . .
H37 H 0.2594 0.5763 0.7064 0.029 Uiso 1 1 calc R . . . .
C38 C 0.1513(3) 0.5965(2) 0.7553(2) 0.0334(10) Uani 1 1 d . . . . .
H38A H 0.1344 0.6286 0.7841 0.040 Uiso 1 1 calc GR . . . .
H38B H 0.1476 0.5573 0.7768 0.040 Uiso 1 1 calc GR . . . .
H38C H 0.1110 0.5968 0.7150 0.040 Uiso 1 1 calc GR . . . .
C39 C 0.2561(3) 0.66948(19) 0.7100(2) 0.0294(9) Uani 1 1 d . . . . .
H39A H 0.3161 0.6739 0.6972 0.035 Uiso 1 1 calc GR . . . .
H39B H 0.2458 0.7005 0.7421 0.035 Uiso 1 1 calc GR . . . .
H39C H 0.2128 0.6742 0.6717 0.035 Uiso 1 1 calc GR . . . .
C40 C 0.0759(2) 0.25427(17) 0.83883(18) 0.0204(8) Uani 1 1 d . . . . .
C41 C -0.0004(3) 0.21673(17) 0.82799(19) 0.0233(8) Uani 1 1 d . . . . .
H41 H -0.0364 0.2117 0.7879 0.028 Uiso 1 1 calc R . . . .
C42 C -0.0133(3) 0.18801(18) 0.8878(2) 0.0283(9) Uani 1 1 d . . . . .
H42 H -0.0596 0.1606 0.8947 0.034 Uiso 1 1 calc R . . . .
C43 C 0.0549(3) 0.20731(19) 0.93530(19) 0.0283(9) Uani 1 1 d . . . . .
H43 H 0.0616 0.1956 0.9797 0.034 Uiso 1 1 calc R . . . .
C44 C 0.1114(3) 0.24712(19) 0.90545(19) 0.0259(8) Uani 1 1 d . . . . .
H44 H 0.1635 0.2657 0.9259 0.031 Uiso 1 1 calc R . . . .
C45 C -0.0091(2) 0.37066(17) 0.88105(18) 0.0199(7) Uani 1 1 d . . . . .
C46 C -0.0900(2) 0.34654(18) 0.8494(2) 0.0237(8) Uani 1 1 d . . . . .
H46 H -0.1090 0.3484 0.8042 0.028 Uiso 1 1 calc R . . . .
C47 C -0.1370(3) 0.31916(18) 0.8980(2) 0.0273(9) Uani 1 1 d . . . . .
H47 H -0.1924 0.2990 0.8905 0.033 Uiso 1 1 calc R . . . .
C48 C -0.0868(3) 0.32719(19) 0.9593(2) 0.0281(9) Uani 1 1 d . . . . .
H48 H -0.1029 0.3138 1.0000 0.034 Uiso 1 1 calc R . . . .
C49 C -0.0083(3) 0.35866(18) 0.94894(19) 0.0249(8) Uani 1 1 d . . . . .
H49 H 0.0374 0.3699 0.9817 0.030 Uiso 1 1 calc R . . . .
C50 C 0.1192(2) 0.26353(17) 0.73087(18) 0.0199(7) Uani 1 1 d . . . . .
C51 C 0.0598(3) 0.27307(18) 0.67548(19) 0.0249(8) Uani 1 1 d . . . . .
C52 C 0.0709(3) 0.23976(19) 0.6201(2) 0.0280(9) Uani 1 1 d . . . . .
H52 H 0.0312 0.2458 0.5820 0.034 Uiso 1 1 calc R . . . .
C53 C 0.1384(3) 0.19789(19) 0.6192(2) 0.0312(9) Uani 1 1 d . . . . .
H53 H 0.1447 0.1755 0.5809 0.037 Uiso 1 1 calc R . . . .
C54 C 0.1968(3) 0.18880(18) 0.6744(2) 0.0277(9) Uani 1 1 d . . . . .
H54 H 0.2431 0.1600 0.6737 0.033 Uiso 1 1 calc R . . . .
C55 C 0.1884(3) 0.22147(17) 0.73114(19) 0.0217(8) Uani 1 1 d . . . . .
C56 C -0.0160(3) 0.3179(2) 0.6742(2) 0.0325(10) Uani 1 1 d . . . . .
H56 H -0.0123 0.3380 0.7177 0.039 Uiso 1 1 calc R . . . .
C57 C -0.0079(3) 0.3670(2) 0.6231(2) 0.0400(11) Uani 1 1 d . . . . .
H57A H -0.0138 0.3488 0.5797 0.048 Uiso 1 1 calc GR . . . .
H57B H 0.0500 0.3867 0.6313 0.048 Uiso 1 1 calc GR . . . .
H57C H -0.0549 0.3971 0.6256 0.048 Uiso 1 1 calc GR . . . .
C58 C -0.1064(3) 0.2854(3) 0.6630(3) 0.0490(14) Uani 1 1 d . . . . .
H58A H -0.1541 0.3147 0.6664 0.059 Uiso 1 1 calc GR . . . .
H58B H -0.1094 0.2539 0.6960 0.059 Uiso 1 1 calc GR . . . .
H58C H -0.1132 0.2670 0.6197 0.059 Uiso 1 1 calc GR . . . .
C59 C 0.2537(3) 0.21109(18) 0.79025(19) 0.0241(8) Uani 1 1 d . . . . .
H59 H 0.2377 0.2389 0.8253 0.029 Uiso 1 1 calc R . . . .
C60 C 0.3471(3) 0.2274(2) 0.7754(2) 0.0381(11) Uani 1 1 d . . . . .
H60A H 0.3473 0.2687 0.7581 0.046 Uiso 1 1 calc GR . . . .
H60B H 0.3662 0.1992 0.7432 0.046 Uiso 1 1 calc GR . . . .
H60C H 0.3879 0.2250 0.8154 0.046 Uiso 1 1 calc GR . . . .
C61 C 0.2495(3) 0.1467(2) 0.8156(2) 0.0356(10) Uani 1 1 d . . . . .
H61A H 0.2629 0.1183 0.7816 0.043 Uiso 1 1 calc GR . . . .
H61B H 0.1899 0.1386 0.8276 0.043 Uiso 1 1 calc GR . . . .
H61C H 0.2929 0.1417 0.8538 0.043 Uiso 1 1 calc GR . . . .
C62 C 0.0552(2) 0.46766(17) 0.86202(18) 0.0194(7) Uani 1 1 d . . . . .
C63 C -0.0084(2) 0.50220(17) 0.82270(18) 0.0209(8) Uani 1 1 d . . . . .
C64 C -0.0155(3) 0.56375(18) 0.8370(2) 0.0253(8) Uani 1 1 d . . . . .
H64 H -0.0588 0.5874 0.8119 0.030 Uiso 1 1 calc R . . . .
C65 C 0.0381(3) 0.59082(19) 0.8862(2) 0.0284(9) Uani 1 1 d . . . . .
H65 H 0.0325 0.6328 0.8944 0.034 Uiso 1 1 calc R . . . .
C66 C 0.1001(3) 0.55682(18) 0.92375(19) 0.0250(8) Uani 1 1 d . . . . .
H66 H 0.1377 0.5760 0.9573 0.030 Uiso 1 1 calc R . . . .
C67 C 0.1089(2) 0.49462(17) 0.91349(18) 0.0212(8) Uani 1 1 d . . . . .
C68 C -0.0683(3) 0.47628(19) 0.7664(2) 0.0283(9) Uani 1 1 d . . . . .
H68 H -0.0532 0.4326 0.7618 0.034 Uiso 1 1 calc R . . . .
C69 C -0.0550(3) 0.5083(2) 0.7027(2) 0.0362(10) Uani 1 1 d . . . . .
H69A H 0.0055 0.5012 0.6920 0.043 Uiso 1 1 calc GR . . . .
H69B H -0.0645 0.5518 0.7075 0.043 Uiso 1 1 calc GR . . . .
H69C H -0.0974 0.4925 0.6677 0.043 Uiso 1 1 calc GR . . . .
C70 C -0.1654(3) 0.4807(2) 0.7804(3) 0.0382(11) Uani 1 1 d . . . . .
H70A H -0.1728 0.4598 0.8212 0.057 Uiso 1 1 calc GR . . . .
H70B H -0.2036 0.4617 0.7449 0.057 Uiso 1 1 calc GR . . . .
H70C H -0.1819 0.5232 0.7840 0.057 Uiso 1 1 calc GR . . . .
C71 C 0.1739(3) 0.46101(18) 0.9612(2) 0.0246(8) Uani 1 1 d . . . . .
H71 H 0.1707 0.4171 0.9498 0.030 Uiso 1 1 calc R . . . .
C72 C 0.2688(3) 0.4826(2) 0.9567(2) 0.0301(9) Uani 1 1 d . . . . .
H72A H 0.2757 0.5238 0.9738 0.036 Uiso 1 1 calc GR . . . .
H72B H 0.2812 0.4820 0.9112 0.036 Uiso 1 1 calc GR . . . .
H72C H 0.3103 0.4556 0.9823 0.036 Uiso 1 1 calc GR . . . .
C73 C 0.1512(3) 0.4682(2) 1.0314(2) 0.0315(9) Uani 1 1 d . . . . .
H73A H 0.0901 0.4550 1.0341 0.038 Uiso 1 1 calc GR . . . .
H73B H 0.1575 0.5107 1.0443 0.038 Uiso 1 1 calc GR . . . .
H73C H 0.1916 0.4434 1.0604 0.038 Uiso 1 1 calc GR . . . .
C74 C 0.2112(4) 0.6376(3) 0.4881(3) 0.0599(16) Uani 1 1 d . . . . .
H74 H 0.1644 0.6127 0.4997 0.072 Uiso 1 1 calc R . . . .
C75 C 0.2604(6) 0.6192(4) 0.4422(4) 0.084(3) Uani 1 1 d . . . . .
H75 H 0.2505 0.5808 0.4224 0.101 Uiso 1 1 calc R . . . .
C76 C 0.3242(6) 0.6559(4) 0.4244(3) 0.075(2) Uani 1 1 d . . . . .
H76 H 0.3573 0.6435 0.3903 0.090 Uiso 1 1 calc R . . . .
C77 C 0.3433(6) 0.7110(4) 0.4541(4) 0.095(3) Uani 1 1 d . . . . .
H77 H 0.3892 0.7361 0.4414 0.114 Uiso 1 1 calc R . . . .
C78 C 0.2924(5) 0.7285(3) 0.5038(4) 0.078(2) Uani 1 1 d . . . . .
H78 H 0.3040 0.7656 0.5263 0.093 Uiso 1 1 calc R . . . .
C79 C 0.2272(4) 0.6920(2) 0.5187(2) 0.0444(12) Uani 1 1 d . . . . .
H79 H 0.1913 0.7040 0.5513 0.053 Uiso 1 1 calc R . . . .
C80 C -0.0406(6) 0.5402(3) 0.5366(3) 0.0704(19) Uani 1 1 d . . . . .
H80 H -0.0684 0.5682 0.5626 0.084 Uiso 1 1 calc R . . . .
C81 C 0.0465(5) 0.5242(3) 0.5548(3) 0.0673(18) Uani 1 1 d . . . . .
H81 H 0.0778 0.5412 0.5927 0.081 Uiso 1 1 calc R . . . .
C82 C 0.0880(7) 0.4830(3) 0.5175(4) 0.094(3) Uani 1 1 d . . . . .
H82 H 0.1478 0.4713 0.5293 0.113 Uiso 1 1 calc R . . . .


_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
Fe1 C6 1.992(4) . ?
Fe1 C7 2.027(4) . ?
Fe1 C8 2.064(4) . ?
Fe1 C9 2.058(4) . ?
Fe1 C10 2.038(4) . ?
Fe1 C11 1.999(4) . ?
Fe1 C12 2.034(4) . ?
Fe1 C13 2.064(4) . ?
Fe1 C14 2.075(4) . ?
Fe1 C15 2.036(4) . ?
Si1 N1 1.709(3) . ?
Si1 C1 1.961(5) . ?
Si1 O2 1.725(3) . ?
Si1 N2 1.717(3) . ?
O1 C1 1.246(6) . ?
N1 C6 1.436(5) . ?
N1 C16 1.464(5) . ?
C1 C2 1.398(7) . ?
Fe2 C40 2.000(4) . ?
Fe2 C41 2.038(4) . ?
Fe2 C42 2.071(4) . ?
Fe2 C43 2.059(4) . ?
Fe2 C44 2.040(4) . ?
Fe2 C45 2.008(4) . ?
Fe2 C46 2.031(4) . ?
Fe2 C47 2.048(4) . ?
Fe2 C48 2.060(4) . ?
Fe2 C49 2.025(4) . ?
Si2 C2 1.894(5) . ?
Si2 N3 1.720(3) . ?
Si2 C3 2.336(4) . ?
Si2 N4 1.715(3) . ?
Si2 C4 2.017(5) . ?
O2 C3 1.378(5) . ?
N2 C11 1.424(5) . ?
N2 C28 1.446(5) . ?
C2 C3 1.379(6) . ?
O3 C5 1.152(7) . ?
N3 C40 1.427(5) . ?
N3 C50 1.452(5) . ?
C3 C4 1.396(7) . ?
N4 C45 1.440(5) . ?
N4 C62 1.468(5) . ?
C4 C5 1.286(7) . ?
C6 C7 1.430(5) . ?
C6 C10 1.430(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.408(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.428(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.426(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.434(5) . ?
C11 C15 1.418(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.412(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.415(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.436(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(5) . ?
C16 C21 1.407(6) . ?
C17 C18 1.395(6) . ?
C17 C22 1.524(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(6) . ?
C21 C25 1.518(6) . ?
C22 H22 1.0000 . ?
C22 C23 1.532(6) . ?
C22 C24 1.536(6) . ?
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 H25 1.0000 . ?
C25 C26 1.539(6) . ?
C25 C27 1.529(6) . ?
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 C29 1.398(5) . ?
C28 C33 1.408(5) . ?
C29 C30 1.396(5) . ?
C29 C34 1.522(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(6) . ?
C33 C37 1.519(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.527(6) . ?
C34 C36 1.534(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.528(5) . ?
C37 C39 1.526(6) . ?
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 C41 1.424(5) . ?
C40 C44 1.434(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.424(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.415(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.417(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.432(5) . ?
C45 C49 1.429(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.428(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.420(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.416(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(5) . ?
C50 C55 1.403(5) . ?
C51 C52 1.387(6) . ?
C51 C56 1.517(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.397(6) . ?
C55 C59 1.508(5) . ?
C56 H56 1.0000 . ?
C56 C57 1.530(6) . ?
C56 C58 1.545(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.526(6) . ?
C59 C61 1.522(6) . ?
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 C63 1.419(5) . ?
C62 C67 1.403(5) . ?
C63 C64 1.400(5) . ?
C63 C68 1.512(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.371(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.378(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.401(5) . ?
C67 C71 1.514(5) . ?
C68 H68 1.0000 . ?
C68 C69 1.529(6) . ?
C68 C70 1.536(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.529(5) . ?
C71 C73 1.536(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 0.9500 . ?
C74 C75 1.333(10) . ?
C74 C79 1.368(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.345(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.404(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.340(8) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.381(10) . ?
C80 C82 1.365(10) 3_566 ?
C81 H81 0.9500 . ?
C81 C82 1.388(11) . ?
C82 C80 1.365(10) 3_566 ?
C82 H82 0.9500 . ?

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
C6 Fe1 C7 41.69(15) . . ?
C6 Fe1 C8 69.31(16) . . ?
C6 Fe1 C9 69.60(16) . . ?
C6 Fe1 C10 41.54(15) . . ?
C6 Fe1 C11 98.68(15) . . ?
C6 Fe1 C12 106.17(16) . . ?
C6 Fe1 C13 141.20(17) . . ?
C6 Fe1 C14 166.54(16) . . ?
C6 Fe1 C15 126.15(16) . . ?
C7 Fe1 C8 40.25(16) . . ?
C7 Fe1 C9 68.41(16) . . ?
C7 Fe1 C10 68.97(16) . . ?
C7 Fe1 C12 105.61(17) . . ?
C7 Fe1 C13 116.29(16) . . ?
C7 Fe1 C14 150.34(16) . . ?
C7 Fe1 C15 166.24(16) . . ?
C8 Fe1 C14 123.71(16) . . ?
C9 Fe1 C8 40.54(16) . . ?
C9 Fe1 C13 141.55(17) . . ?
C9 Fe1 C14 117.19(17) . . ?
C10 Fe1 C8 68.38(16) . . ?
C10 Fe1 C9 40.73(15) . . ?
C10 Fe1 C13 174.45(16) . . ?
C10 Fe1 C14 135.77(17) . . ?
C11 Fe1 C7 126.70(16) . . ?
C11 Fe1 C8 166.72(16) . . ?
C11 Fe1 C9 141.92(16) . . ?
C11 Fe1 C10 106.76(15) . . ?
C11 Fe1 C12 41.64(15) . . ?
C11 Fe1 C13 68.92(16) . . ?
C11 Fe1 C14 68.69(16) . . ?
C11 Fe1 C15 41.14(15) . . ?
C12 Fe1 C8 134.50(16) . . ?
C12 Fe1 C9 174.01(17) . . ?
C12 Fe1 C10 138.23(16) . . ?
C12 Fe1 C13 40.31(17) . . ?
C12 Fe1 C14 67.88(17) . . ?
C12 Fe1 C15 69.17(16) . . ?
C13 Fe1 C8 116.62(16) . . ?
C13 Fe1 C14 39.98(17) . . ?
C15 Fe1 C8 151.21(16) . . ?
C15 Fe1 C9 116.67(16) . . ?
C15 Fe1 C10 105.94(16) . . ?
C15 Fe1 C13 68.54(16) . . ?
C15 Fe1 C14 40.87(15) . . ?
N1 Si1 C1 123.22(17) . . ?
N1 Si1 O2 108.19(15) . . ?
N1 Si1 N2 110.15(16) . . ?
O2 Si1 C1 91.23(19) . . ?
N2 Si1 C1 112.33(17) . . ?
N2 Si1 O2 109.45(15) . . ?
C6 N1 Si1 124.5(3) . . ?
C6 N1 C16 111.7(3) . . ?
C16 N1 Si1 123.8(2) . . ?
O1 C1 Si1 122.6(4) . . ?
O1 C1 C2 131.3(5) . . ?
C2 C1 Si1 105.8(3) . . ?
C40 Fe2 C41 41.28(15) . . ?
C40 Fe2 C42 68.90(16) . . ?
C40 Fe2 C43 69.13(15) . . ?
C40 Fe2 C44 41.58(15) . . ?
C40 Fe2 C45 99.13(15) . . ?
C40 Fe2 C46 108.33(16) . . ?
C40 Fe2 C47 144.36(16) . . ?
C40 Fe2 C48 165.88(17) . . ?
C40 Fe2 C49 125.35(16) . . ?
C41 Fe2 C42 40.54(15) . . ?
C41 Fe2 C43 68.24(16) . . ?
C41 Fe2 C44 68.89(16) . . ?
C41 Fe2 C47 117.28(17) . . ?
C41 Fe2 C48 152.37(17) . . ?
C43 Fe2 C42 40.07(17) . . ?
C43 Fe2 C48 115.53(17) . . ?
C44 Fe2 C42 67.96(17) . . ?
C44 Fe2 C43 40.44(17) . . ?
C44 Fe2 C47 173.53(17) . . ?
C44 Fe2 C48 133.10(17) . . ?
C45 Fe2 C41 124.81(15) . . ?
C45 Fe2 C42 165.35(16) . . ?
C45 Fe2 C43 144.97(17) . . ?
C45 Fe2 C44 109.14(16) . . ?
C45 Fe2 C46 41.53(15) . . ?
C45 Fe2 C47 69.42(15) . . ?
C45 Fe2 C48 69.25(16) . . ?
C45 Fe2 C49 41.50(15) . . ?
C46 Fe2 C41 105.03(16) . . ?
C46 Fe2 C42 132.52(17) . . ?
C46 Fe2 C43 172.48(17) . . ?
C46 Fe2 C44 141.54(16) . . ?
C46 Fe2 C47 40.97(16) . . ?
C46 Fe2 C48 68.72(16) . . ?
C47 Fe2 C42 115.09(17) . . ?
C47 Fe2 C43 138.28(17) . . ?
C47 Fe2 C48 40.44(17) . . ?
C48 Fe2 C42 123.74(17) . . ?
C49 Fe2 C41 164.44(16) . . ?
C49 Fe2 C42 152.75(16) . . ?
C49 Fe2 C43 118.16(17) . . ?
C49 Fe2 C44 106.11(17) . . ?
C49 Fe2 C46 69.22(17) . . ?
C49 Fe2 C47 68.48(17) . . ?
C49 Fe2 C48 40.54(16) . . ?
C2 Si2 C3 36.18(19) . . ?
C2 Si2 C4 72.68(19) . . ?
N3 Si2 C2 117.44(17) . . ?
N3 Si2 C3 119.58(15) . . ?
N3 Si2 C4 109.61(17) . . ?
N4 Si2 C2 122.76(18) . . ?
N4 Si2 N3 110.91(15) . . ?
N4 Si2 C3 128.67(15) . . ?
N4 Si2 C4 117.61(17) . . ?
C4 Si2 C3 36.50(18) . . ?
C3 O2 Si1 108.8(3) . . ?
C11 N2 Si1 119.7(2) . . ?
C11 N2 C28 114.6(3) . . ?
C28 N2 Si1 124.8(2) . . ?
C1 C2 Si2 158.0(4) . . ?
C3 C2 C1 112.3(4) . . ?
C3 C2 Si2 89.6(3) . . ?
C40 N3 Si2 119.0(2) . . ?
C40 N3 C50 113.2(3) . . ?
C50 N3 Si2 127.1(2) . . ?
O2 C3 Si2 176.0(4) . . ?
O2 C3 C2 121.8(4) . . ?
O2 C3 C4 124.7(4) . . ?
C2 C3 Si2 54.2(2) . . ?
C2 C3 C4 113.4(4) . . ?
C4 C3 Si2 59.2(3) . . ?
C45 N4 Si2 122.8(2) . . ?
C45 N4 C62 111.8(3) . . ?
C62 N4 Si2 125.0(2) . . ?
C3 C4 Si2 84.3(3) . . ?
C5 C4 Si2 141.5(4) . . ?
C5 C4 C3 134.3(5) . . ?
O3 C5 C4 176.7(6) . . ?
N1 C6 Fe1 125.0(3) . . ?
C7 C6 Fe1 70.5(2) . . ?
C7 C6 N1 125.2(3) . . ?
C10 C6 Fe1 71.0(2) . . ?
C10 C6 N1 127.7(3) . . ?
C10 C6 C7 107.1(3) . . ?
Fe1 C7 H7 126.8 . . ?
C6 C7 Fe1 67.8(2) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 Fe1 71.3(2) . . ?
C8 C7 C6 108.7(3) . . ?
C8 C7 H7 125.6 . . ?
Fe1 C8 H8 127.7 . . ?
C7 C8 Fe1 68.4(2) . . ?
C7 C8 H8 125.9 . . ?
C7 C8 C9 108.1(3) . . ?
C9 C8 Fe1 69.5(2) . . ?
C9 C8 H8 125.9 . . ?
Fe1 C9 H9 126.6 . . ?
C8 C9 Fe1 70.0(2) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 Fe1 68.9(2) . . ?
C10 C9 C8 107.8(4) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 127.7 . . ?
C6 C10 Fe1 67.5(2) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 Fe1 70.4(2) . . ?
C9 C10 C6 108.1(3) . . ?
C9 C10 H10 125.9 . . ?
N2 C11 Fe1 120.9(3) . . ?
N2 C11 C12 126.7(3) . . ?
C12 C11 Fe1 70.5(2) . . ?
C15 C11 Fe1 70.8(2) . . ?
C15 C11 N2 124.9(3) . . ?
C15 C11 C12 108.2(3) . . ?
Fe1 C12 H12 126.6 . . ?
C11 C12 Fe1 67.9(2) . . ?
C11 C12 H12 126.1 . . ?
C13 C12 Fe1 71.0(2) . . ?
C13 C12 C11 107.8(4) . . ?
C13 C12 H12 126.1 . . ?
Fe1 C13 H13 126.7 . . ?
C12 C13 Fe1 68.7(2) . . ?
C12 C13 H13 125.8 . . ?
C12 C13 C14 108.5(4) . . ?
C14 C13 Fe1 70.4(2) . . ?
C14 C13 H13 125.8 . . ?
Fe1 C14 H14 127.9 . . ?
C13 C14 Fe1 69.6(2) . . ?
C13 C14 H14 125.9 . . ?
C13 C14 C15 108.2(4) . . ?
C15 C14 Fe1 68.1(2) . . ?
C15 C14 H14 125.9 . . ?
Fe1 C15 H15 126.2 . . ?
C11 C15 Fe1 68.0(2) . . ?
C11 C15 C14 107.3(3) . . ?
C11 C15 H15 126.3 . . ?
C14 C15 Fe1 71.0(2) . . ?
C14 C15 H15 126.3 . . ?
C17 C16 N1 120.4(3) . . ?
C17 C16 C21 121.2(4) . . ?
C21 C16 N1 118.3(3) . . ?
C16 C17 C22 123.5(4) . . ?
C18 C17 C16 118.0(4) . . ?
C18 C17 C22 118.6(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 123.2(4) . . ?
C20 C21 C16 118.0(4) . . ?
C20 C21 C25 118.9(4) . . ?
C17 C22 H22 108.3 . . ?
C17 C22 C23 112.1(4) . . ?
C17 C22 C24 110.5(3) . . ?
C23 C22 H22 108.3 . . ?
C23 C22 C24 109.3(4) . . ?
C24 C22 H22 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.8 . . ?
C21 C25 C26 111.6(4) . . ?
C21 C25 C27 111.6(4) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 110.0(4) . . ?
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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 120.0(3) . . ?
C29 C28 C33 121.3(3) . . ?
C33 C28 N2 118.6(3) . . ?
C28 C29 C34 122.9(3) . . ?
C30 C29 C28 118.6(4) . . ?
C30 C29 C34 118.5(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(4) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C37 122.3(3) . . ?
C32 C33 C28 117.9(4) . . ?
C32 C33 C37 119.9(4) . . ?
C29 C34 H34 107.6 . . ?
C29 C34 C35 111.2(3) . . ?
C29 C34 C36 112.5(3) . . ?
C35 C34 H34 107.6 . . ?
C35 C34 C36 110.3(3) . . ?
C36 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37 107.8 . . ?
C33 C37 C38 111.2(3) . . ?
C33 C37 C39 111.1(3) . . ?
C38 C37 H37 107.8 . . ?
C39 C37 H37 107.8 . . ?
C39 C37 C38 111.1(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 . . ?
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 . . ?
N3 C40 Fe2 121.5(3) . . ?
N3 C40 C44 127.6(4) . . ?
C41 C40 Fe2 70.8(2) . . ?
C41 C40 N3 124.8(3) . . ?
C41 C40 C44 107.6(3) . . ?
C44 C40 Fe2 70.7(2) . . ?
Fe2 C41 H41 126.7 . . ?
C40 C41 Fe2 67.9(2) . . ?
C40 C41 H41 126.0 . . ?
C40 C41 C42 108.0(3) . . ?
C42 C41 Fe2 71.0(2) . . ?
C42 C41 H41 126.0 . . ?
Fe2 C42 H42 127.6 . . ?
C41 C42 Fe2 68.5(2) . . ?
C41 C42 H42 125.9 . . ?
C43 C42 Fe2 69.5(2) . . ?
C43 C42 C41 108.1(4) . . ?
C43 C42 H42 125.9 . . ?
Fe2 C43 H43 126.3 . . ?
C42 C43 Fe2 70.4(2) . . ?
C42 C43 H43 125.8 . . ?
C42 C43 C44 108.5(3) . . ?
C44 C43 Fe2 69.1(2) . . ?
C44 C43 H43 125.8 . . ?
Fe2 C44 H44 127.2 . . ?
C40 C44 Fe2 67.7(2) . . ?
C40 C44 H44 126.1 . . ?
C43 C44 Fe2 70.5(2) . . ?
C43 C44 C40 107.8(4) . . ?
C43 C44 H44 126.1 . . ?
N4 C45 Fe2 126.1(3) . . ?
C46 C45 Fe2 70.1(2) . . ?
C46 C45 N4 126.9(3) . . ?
C49 C45 Fe2 69.9(2) . . ?
C49 C45 N4 125.8(3) . . ?
C49 C45 C46 107.3(3) . . ?
Fe2 C46 H46 126.9 . . ?
C45 C46 Fe2 68.4(2) . . ?
C45 C46 H46 126.1 . . ?
C47 C46 Fe2 70.1(2) . . ?
C47 C46 C45 107.7(3) . . ?
C47 C46 H46 126.1 . . ?
Fe2 C47 H47 126.6 . . ?
C46 C47 Fe2 68.9(2) . . ?
C46 C47 H47 125.8 . . ?
C48 C47 Fe2 70.2(2) . . ?
C48 C47 C46 108.4(4) . . ?
C48 C47 H47 125.8 . . ?
Fe2 C48 H48 127.7 . . ?
C47 C48 Fe2 69.3(2) . . ?
C47 C48 H48 126.1 . . ?
C49 C48 Fe2 68.4(2) . . ?
C49 C48 C47 107.9(4) . . ?
C49 C48 H48 126.1 . . ?
Fe2 C49 H49 126.3 . . ?
C45 C49 Fe2 68.6(2) . . ?
C45 C49 H49 125.6 . . ?
C48 C49 Fe2 71.0(2) . . ?
C48 C49 C45 108.7(4) . . ?
C48 C49 H49 125.6 . . ?
C51 C50 N3 120.6(3) . . ?
C51 C50 C55 121.4(3) . . ?
C55 C50 N3 117.9(3) . . ?
C50 C51 C56 122.4(4) . . ?
C52 C51 C50 118.3(4) . . ?
C52 C51 C56 119.4(4) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.4(4) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(4) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.7(4) . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C59 122.1(3) . . ?
C54 C55 C50 118.4(4) . . ?
C54 C55 C59 119.5(4) . . ?
C51 C56 H56 107.7 . . ?
C51 C56 C57 111.1(4) . . ?
C51 C56 C58 111.0(4) . . ?
C57 C56 H56 107.7 . . ?
C57 C56 C58 111.3(4) . . ?
C58 C56 H56 107.7 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59 107.7 . . ?
C55 C59 C60 110.2(3) . . ?
C55 C59 C61 111.9(3) . . ?
C60 C59 H59 107.7 . . ?
C61 C59 H59 107.7 . . ?
C61 C59 C60 111.5(4) . . ?
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 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 N4 118.3(3) . . ?
C67 C62 N4 120.8(3) . . ?
C67 C62 C63 120.7(3) . . ?
C62 C63 C68 123.7(3) . . ?
C64 C63 C62 117.8(4) . . ?
C64 C63 C68 118.6(3) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 C63 121.9(4) . . ?
C65 C64 H64 119.0 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.7(4) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C67 121.4(4) . . ?
C67 C66 H66 119.3 . . ?
C62 C67 C71 124.8(3) . . ?
C66 C67 C62 118.4(4) . . ?
C66 C67 C71 116.7(3) . . ?
C63 C68 H68 108.3 . . ?
C63 C68 C69 111.4(3) . . ?
C63 C68 C70 109.9(4) . . ?
C69 C68 H68 108.3 . . ?
C69 C68 C70 110.6(4) . . ?
C70 C68 H68 108.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71 108.2 . . ?
C67 C71 C72 111.1(3) . . ?
C67 C71 C73 111.7(3) . . ?
C72 C71 H71 108.2 . . ?
C72 C71 C73 109.4(3) . . ?
C73 C71 H71 108.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 H74 119.6 . . ?
C75 C74 C79 120.8(7) . . ?
C79 C74 H74 119.6 . . ?
C74 C75 H75 120.4 . . ?
C74 C75 C76 119.1(7) . . ?
C76 C75 H75 120.4 . . ?
C75 C76 H76 118.9 . . ?
C75 C76 C77 122.2(6) . . ?
C77 C76 H76 118.9 . . ?
C76 C77 H77 121.2 . . ?
C76 C77 C78 117.7(7) . . ?
C78 C77 H77 121.2 . . ?
C77 C78 H78 120.7 . . ?
C79 C78 C77 118.6(7) . . ?
C79 C78 H78 120.7 . . ?
C74 C79 H79 119.2 . . ?
C78 C79 C74 121.5(6) . . ?
C78 C79 H79 119.2 . . ?
C81 C80 H80 118.9 . . ?
C82 C80 H80 118.9 3_566 . ?
C82 C80 C81 122.2(8) 3_566 . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.6(7) . . ?
C82 C81 H81 120.2 . . ?
C80 C82 C81 118.2(9) 3_566 . ?
C80 C82 H82 120.9 3_566 . ?
C81 C82 H82 120.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sv0750
_database_code_depnum_ccdc_archive 'CCDC 2073364'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H48 Fe N2 O Si'
_chemical_formula_sum            'C37 H48 Fe N2 O Si'
_chemical_formula_weight         620.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.2084(15)
_cell_length_b                   11.2249(4)
_cell_length_c                   17.4082(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.998(3)
_cell_angle_gamma                90
_cell_volume                     6543.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16726
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.26
_cell_measurement_theta_min      1.91
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.9468
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova et al., Acta Chimica Slovaca, vol. 9, no. 2, 2016, 
pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13729
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.913
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
 354 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4946
_reflns_number_total             6338
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.851
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.019
_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)+(0.0494P)²+21.2927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1188
_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) groups, All Si(H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C29(H29), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C1 C 0.36411(8) 0.1205(2) 0.40371(15) 0.0167(5) Uani 1 1 d . . . . .
C2 C 0.37084(8) 0.0705(2) 0.33360(16) 0.0206(6) Uani 1 1 d . . . . .
H2 H 0.3938 0.0828 0.3168 0.025 Uiso 1 1 calc R . . . .
C3 C 0.33730(8) -0.0010(2) 0.29345(17) 0.0239(6) Uani 1 1 d . . . . .
H3 H 0.3340 -0.0447 0.2451 0.029 Uiso 1 1 calc R . . . .
C4 C 0.30972(8) 0.0038(2) 0.33756(17) 0.0233(6) Uani 1 1 d . . . . .
H4 H 0.2845 -0.0348 0.3236 0.028 Uiso 1 1 calc R . . . .
C5 C 0.32645(8) 0.0768(2) 0.40677(16) 0.0201(6) Uani 1 1 d . . . . .
H5 H 0.3146 0.0936 0.4478 0.024 Uiso 1 1 calc R . . . .
C6 C 0.31670(8) 0.3466(2) 0.32510(15) 0.0160(5) Uani 1 1 d . . . . .
C7 C 0.33406(9) 0.3292(2) 0.26149(15) 0.0208(6) Uani 1 1 d . . . . .
H7 H 0.3598 0.3552 0.2616 0.025 Uiso 1 1 calc R . . . .
C8 C 0.30580(9) 0.2658(3) 0.19791(16) 0.0259(7) Uani 1 1 d . . . . .
H8 H 0.3097 0.2413 0.1486 0.031 Uiso 1 1 calc R . . . .
C9 C 0.27119(9) 0.2457(3) 0.22065(16) 0.0256(6) Uani 1 1 d . . . . .
H9 H 0.2477 0.2058 0.1892 0.031 Uiso 1 1 calc R . . . .
C10 C 0.27749(8) 0.2954(2) 0.29870(16) 0.0204(6) Uani 1 1 d . . . . .
H10 H 0.2589 0.2948 0.3283 0.025 Uiso 1 1 calc R . . . .
C11 C 0.43019(8) 0.1686(2) 0.49707(15) 0.0169(5) Uani 1 1 d . . . . .
C12 C 0.43890(8) 0.1003(2) 0.56818(16) 0.0205(6) Uani 1 1 d . . . . .
C13 C 0.47861(8) 0.0713(3) 0.60750(16) 0.0232(6) Uani 1 1 d . . . . .
H13 H 0.4850 0.0255 0.6557 0.028 Uiso 1 1 calc R . . . .
C14 C 0.50882(9) 0.1075(3) 0.57824(17) 0.0261(6) Uani 1 1 d . . . . .
H14 H 0.5357 0.0869 0.6061 0.031 Uiso 1 1 calc R . . . .
C15 C 0.49984(8) 0.1739(3) 0.50809(17) 0.0237(6) Uani 1 1 d . . . . .
H15 H 0.5208 0.1984 0.4880 0.028 Uiso 1 1 calc R . . . .
C16 C 0.46062(8) 0.2058(2) 0.46613(16) 0.0186(6) Uani 1 1 d . . . . .
C17 C 0.40664(9) 0.0583(3) 0.60305(17) 0.0264(6) Uani 1 1 d . . . . .
H17 H 0.3806 0.0927 0.5693 0.032 Uiso 1 1 calc R . . . .
C18 C 0.41463(11) 0.1034(3) 0.68948(19) 0.0395(8) Uani 1 1 d . . . . .
H18A H 0.4401 0.0710 0.7238 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.3930 0.0775 0.7100 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.4159 0.1906 0.6900 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.40288(11) -0.0772(3) 0.5994(2) 0.0412(8) Uani 1 1 d . . . . .
H19A H 0.3985 -0.1041 0.5438 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.3802 -0.1015 0.6173 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.4275 -0.1129 0.6348 0.049 Uiso 1 1 calc GR . . . .
C20 C 0.45247(9) 0.2807(3) 0.38970(17) 0.0237(6) Uani 1 1 d . . . . .
H20 H 0.4229 0.2901 0.3661 0.028 Uiso 1 1 calc R . . . .
C21 C 0.46786(9) 0.2203(3) 0.32637(18) 0.0299(7) Uani 1 1 d . . . . .
H21A H 0.4970 0.2146 0.3468 0.036 Uiso 1 1 calc GR . . . .
H21B H 0.4600 0.2674 0.2765 0.036 Uiso 1 1 calc GR . . . .
H21C H 0.4564 0.1402 0.3152 0.036 Uiso 1 1 calc GR . . . .
C22 C 0.47069(10) 0.4049(3) 0.4089(2) 0.0358(8) Uani 1 1 d . . . . .
H22A H 0.4609 0.4424 0.4500 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.4631 0.4535 0.3598 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.4998 0.3983 0.4294 0.043 Uiso 1 1 calc GR . . . .
C23 C 0.32382(8) 0.5174(2) 0.41838(14) 0.0148(5) Uani 1 1 d . . . . .
C24 C 0.29515(8) 0.5318(2) 0.45882(15) 0.0159(5) Uani 1 1 d . . . . .
C25 C 0.28803(8) 0.6462(2) 0.48200(15) 0.0204(6) Uani 1 1 d . . . . .
H25 H 0.2691 0.6571 0.5102 0.024 Uiso 1 1 calc R . . . .
C26 C 0.30767(8) 0.7439(2) 0.46516(16) 0.0218(6) Uani 1 1 d . . . . .
H26 H 0.3026 0.8209 0.4824 0.026 Uiso 1 1 calc R . . . .
C27 C 0.33486(8) 0.7300(2) 0.42310(16) 0.0200(6) Uani 1 1 d . . . . .
H27 H 0.3478 0.7980 0.4102 0.024 Uiso 1 1 calc R . . . .
C28 C 0.34363(8) 0.6172(2) 0.39927(15) 0.0174(5) Uani 1 1 d . . . . .
C29 C 0.27109(8) 0.4290(2) 0.47581(16) 0.0187(6) Uani 1 1 d . . . . .
H29 H 0.2817 0.3537 0.4596 0.022 Uiso 1 1 calc R . . . .
C30 C 0.22717(8) 0.4412(3) 0.42415(17) 0.0239(6) Uani 1 1 d . . . . .
H30A H 0.2125 0.3692 0.4297 0.029 Uiso 1 1 calc GR . . . .
H30B H 0.2256 0.4519 0.3674 0.029 Uiso 1 1 calc GR . . . .
H30C H 0.2153 0.5105 0.4424 0.029 Uiso 1 1 calc GR . . . .
C31 C 0.27471(9) 0.4195(3) 0.56558(17) 0.0259(6) Uani 1 1 d . . . . .
H31A H 0.3028 0.4083 0.5972 0.031 Uiso 1 1 calc GR . . . .
H31B H 0.2590 0.3514 0.5740 0.031 Uiso 1 1 calc GR . . . .
H31C H 0.2646 0.4927 0.5830 0.031 Uiso 1 1 calc GR . . . .
C32 C 0.37287(9) 0.6053(3) 0.35143(17) 0.0231(6) Uani 1 1 d . . . . .
H32 H 0.3816 0.5202 0.3540 0.028 Uiso 1 1 calc R . . . .
C33 C 0.40999(9) 0.6826(3) 0.3853(2) 0.0351(8) Uani 1 1 d . . . . .
H33A H 0.4023 0.7669 0.3804 0.042 Uiso 1 1 calc GR . . . .
H33B H 0.4288 0.6677 0.3550 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.4228 0.6630 0.4424 0.042 Uiso 1 1 calc GR . . . .
C34 C 0.35146(11) 0.6365(3) 0.26290(18) 0.0335(7) Uani 1 1 d . . . . .
H34A H 0.3284 0.5837 0.2417 0.040 Uiso 1 1 calc GR . . . .
H34B H 0.3699 0.6262 0.2312 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.3424 0.7194 0.2591 0.040 Uiso 1 1 calc GR . . . .
C35 C 0.42032(10) 0.4649(3) 0.60172(18) 0.0337(8) Uani 1 1 d . . . . .
C36 C 0.45217(12) 0.4127(4) 0.6522(2) 0.0422(9) Uani 1 1 d . . . . .
H36A H 0.4642(11) 0.452(4) 0.703(2) 0.051 Uiso 1 1 d R . . . .
H36B H 0.4646(12) 0.348(4) 0.639(2) 0.051 Uiso 1 1 d R . . . .
C37 C 0.39897(11) 0.5686(3) 0.6193(2) 0.0438(9) Uani 1 1 d . . . . .
H37A H 0.3993 0.6331 0.5816 0.053 Uiso 1 1 calc GR . . . .
H37B H 0.4121 0.5954 0.6748 0.053 Uiso 1 1 calc GR . . . .
H37C H 0.3713 0.5465 0.6132 0.053 Uiso 1 1 calc GR . . . .
Fe1 Fe 0.32023(2) 0.17149(3) 0.30384(2) 0.01531(11) Uani 1 1 d . . . . .
N1 N 0.38926(6) 0.2044(2) 0.45666(12) 0.0162(5) Uani 1 1 d . . . . .
N2 N 0.33589(6) 0.39899(19) 0.40229(12) 0.0144(4) Uani 1 1 d . . . . .
O1 O 0.40662(6) 0.42476(19) 0.52190(12) 0.0297(5) Uani 1 1 d . . . . .
Si1 Si 0.37004(2) 0.33256(7) 0.48378(4) 0.02234(18) Uani 1 1 d . . . . .
H1 H 0.3564(9) 0.317(3) 0.5538(18) 0.027 Uiso 1 1 d R . . . .


_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
C1 C2 1.428(4) . ?
C1 C5 1.430(4) . ?
C1 Fe1 2.019(2) . ?
C1 N1 1.420(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.420(4) . ?
C2 Fe1 2.040(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(4) . ?
C3 Fe1 2.052(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(4) . ?
C4 Fe1 2.039(3) . ?
C5 H5 0.9500 . ?
C5 Fe1 2.036(3) . ?
C6 C7 1.434(4) . ?
C6 C10 1.434(4) . ?
C6 Fe1 2.011(3) . ?
C6 N2 1.431(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.429(4) . ?
C7 Fe1 2.034(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.411(4) . ?
C8 Fe1 2.050(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.421(4) . ?
C9 Fe1 2.056(3) . ?
C10 H10 0.9500 . ?
C10 Fe1 2.031(3) . ?
C11 C12 1.407(4) . ?
C11 C16 1.403(4) . ?
C11 N1 1.451(3) . ?
C12 C13 1.392(4) . ?
C12 C17 1.519(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(4) . ?
C16 C20 1.525(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.529(4) . ?
C17 C19 1.526(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.529(4) . ?
C20 C22 1.527(4) . ?
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 C24 1.407(4) . ?
C23 C28 1.412(4) . ?
C23 N2 1.449(3) . ?
C24 C25 1.392(4) . ?
C24 C29 1.514(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(4) . ?
C28 C32 1.517(4) . ?
C29 H29 1.0000 . ?
C29 C30 1.536(4) . ?
C29 C31 1.532(4) . ?
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 H32 1.0000 . ?
C32 C33 1.527(4) . ?
C32 C34 1.532(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.328(5) . ?
C35 C37 1.468(5) . ?
C35 O1 1.397(4) . ?
C36 H36A 0.96(4) . ?
C36 H36B 0.91(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N1 Si1 1.717(2) . ?
N2 Si1 1.720(2) . ?
O1 Si1 1.625(2) . ?
Si1 H1 1.45(3) . ?

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
C2 C1 C5 107.3(2) . . ?
C2 C1 Fe1 70.16(15) . . ?
C5 C1 Fe1 69.98(14) . . ?
N1 C1 C2 125.5(2) . . ?
N1 C1 C5 127.1(2) . . ?
N1 C1 Fe1 121.92(18) . . ?
C1 C2 H2 126.0 . . ?
C1 C2 Fe1 68.63(15) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 H2 126.0 . . ?
C3 C2 Fe1 70.16(16) . . ?
Fe1 C2 H2 126.8 . . ?
C2 C3 H3 125.7 . . ?
C2 C3 Fe1 69.22(16) . . ?
C4 C3 C2 108.5(2) . . ?
C4 C3 H3 125.7 . . ?
C4 C3 Fe1 69.31(16) . . ?
Fe1 C3 H3 127.3 . . ?
C3 C4 H4 126.1 . . ?
C3 C4 C5 107.9(2) . . ?
C3 C4 Fe1 70.28(16) . . ?
C5 C4 H4 126.1 . . ?
C5 C4 Fe1 69.39(15) . . ?
Fe1 C4 H4 125.9 . . ?
C1 C5 H5 125.9 . . ?
C1 C5 Fe1 68.73(15) . . ?
C4 C5 C1 108.2(2) . . ?
C4 C5 H5 125.9 . . ?
C4 C5 Fe1 69.66(15) . . ?
Fe1 C5 H5 127.3 . . ?
C7 C6 C10 107.2(2) . . ?
C7 C6 Fe1 70.10(15) . . ?
C10 C6 Fe1 69.94(15) . . ?
N2 C6 C7 126.2(2) . . ?
N2 C6 C10 126.5(2) . . ?
N2 C6 Fe1 122.43(17) . . ?
C6 C7 H7 126.1 . . ?
C6 C7 Fe1 68.39(15) . . ?
C8 C7 C6 107.8(2) . . ?
C8 C7 H7 126.1 . . ?
C8 C7 Fe1 70.10(16) . . ?
Fe1 C7 H7 127.0 . . ?
C7 C8 H8 125.7 . . ?
C7 C8 Fe1 68.95(15) . . ?
C9 C8 C7 108.5(2) . . ?
C9 C8 H8 125.7 . . ?
C9 C8 Fe1 70.13(16) . . ?
Fe1 C8 H8 126.8 . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.2(3) . . ?
C8 C9 Fe1 69.66(16) . . ?
C10 C9 H9 125.9 . . ?
C10 C9 Fe1 68.70(15) . . ?
Fe1 C9 H9 127.3 . . ?
C6 C10 H10 125.8 . . ?
C6 C10 Fe1 68.50(15) . . ?
C9 C10 C6 108.3(3) . . ?
C9 C10 H10 125.8 . . ?
C9 C10 Fe1 70.60(16) . . ?
Fe1 C10 H10 126.6 . . ?
C12 C11 N1 119.4(2) . . ?
C16 C11 C12 121.0(2) . . ?
C16 C11 N1 119.6(2) . . ?
C11 C12 C17 122.3(2) . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 C17 119.5(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C20 122.6(2) . . ?
C15 C16 C11 118.2(2) . . ?
C15 C16 C20 119.2(3) . . ?
C12 C17 H17 107.9 . . ?
C12 C17 C18 111.0(3) . . ?
C12 C17 C19 111.0(3) . . ?
C18 C17 H17 107.9 . . ?
C19 C17 H17 107.9 . . ?
C19 C17 C18 111.0(3) . . ?
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 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 107.9 . . ?
C16 C20 C21 111.8(2) . . ?
C16 C20 C22 111.0(2) . . ?
C21 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C22 C20 C21 110.2(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 120.6(2) . . ?
C24 C23 N2 120.1(2) . . ?
C28 C23 N2 119.1(2) . . ?
C23 C24 C29 122.8(2) . . ?
C25 C24 C23 118.2(2) . . ?
C25 C24 C29 119.0(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.9(3) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C32 121.9(2) . . ?
C27 C28 C23 118.6(2) . . ?
C27 C28 C32 119.5(2) . . ?
C24 C29 H29 108.0 . . ?
C24 C29 C30 109.9(2) . . ?
C24 C29 C31 112.2(2) . . ?
C30 C29 H29 108.0 . . ?
C31 C29 H29 108.0 . . ?
C31 C29 C30 110.8(2) . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32 108.1 . . ?
C28 C32 C33 112.5(2) . . ?
C28 C32 C34 109.0(2) . . ?
C33 C32 H32 108.1 . . ?
C33 C32 C34 110.8(3) . . ?
C34 C32 H32 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 126.4(3) . . ?
C36 C35 O1 118.5(3) . . ?
O1 C35 C37 114.9(3) . . ?
C35 C36 H36A 116(2) . . ?
C35 C36 H36B 124(3) . . ?
H36A C36 H36B 119(3) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1 Fe1 C2 41.21(10) . . ?
C1 Fe1 C3 68.99(11) . . ?
C1 Fe1 C4 69.46(11) . . ?
C1 Fe1 C5 41.29(11) . . ?
C1 Fe1 C7 110.71(11) . . ?
C1 Fe1 C8 146.31(12) . . ?
C1 Fe1 C9 166.89(11) . . ?
C1 Fe1 C10 126.26(11) . . ?
C2 Fe1 C3 40.62(11) . . ?
C2 Fe1 C8 118.03(12) . . ?
C2 Fe1 C9 151.87(11) . . ?
C3 Fe1 C9 121.68(11) . . ?
C4 Fe1 C2 68.64(11) . . ?
C4 Fe1 C3 40.41(12) . . ?
C4 Fe1 C8 135.99(12) . . ?
C4 Fe1 C9 112.89(12) . . ?
C5 Fe1 C2 68.80(11) . . ?
C5 Fe1 C3 68.31(12) . . ?
C5 Fe1 C4 40.95(11) . . ?
C5 Fe1 C8 172.23(12) . . ?
C5 Fe1 C9 132.06(12) . . ?
C6 Fe1 C1 101.12(10) . . ?
C6 Fe1 C2 126.54(11) . . ?
C6 Fe1 C3 167.15(11) . . ?
C6 Fe1 C4 145.31(11) . . ?
C6 Fe1 C5 110.13(11) . . ?
C6 Fe1 C7 41.51(11) . . ?
C6 Fe1 C8 69.41(11) . . ?
C6 Fe1 C9 69.37(11) . . ?
C6 Fe1 C10 41.56(11) . . ?
C7 Fe1 C2 106.72(12) . . ?
C7 Fe1 C3 132.84(12) . . ?
C7 Fe1 C4 173.13(11) . . ?
C7 Fe1 C5 143.18(11) . . ?
C7 Fe1 C8 40.95(11) . . ?
C7 Fe1 C9 68.61(12) . . ?
C8 Fe1 C3 113.96(12) . . ?
C8 Fe1 C9 40.21(12) . . ?
C10 Fe1 C2 165.81(11) . . ?
C10 Fe1 C3 151.13(12) . . ?
C10 Fe1 C4 116.55(12) . . ?
C10 Fe1 C5 105.84(11) . . ?
C10 Fe1 C7 69.21(12) . . ?
C10 Fe1 C8 68.42(12) . . ?
C10 Fe1 C9 40.70(11) . . ?
C1 N1 C11 117.2(2) . . ?
C1 N1 Si1 120.97(17) . . ?
C11 N1 Si1 121.01(17) . . ?
C6 N2 C23 118.5(2) . . ?
C6 N2 Si1 127.11(17) . . ?
C23 N2 Si1 114.22(16) . . ?
C35 O1 Si1 126.7(2) . . ?
N1 Si1 N2 111.77(10) . . ?
N1 Si1 H1 113.0(12) . . ?
N2 Si1 H1 114.5(12) . . ?
O1 Si1 N1 108.42(11) . . ?
O1 Si1 N2 108.93(11) . . ?
O1 Si1 H1 99.2(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
