data_3_sei
_audit_creation_date               2019-12-05
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C24 H24 Fe N3 O, F6 P, C24 H32 O8, C4 H10 O'
_chemical_formula_sum              'C52 H66 F6 Fe N3 O10 P'
_chemical_formula_weight           1093.89
_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'
 'F' 'F' 0.0171 0.0103 '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'
 'P' 'P' 0.1023 0.0942 '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                     10.1929(4)
_cell_length_b                     11.6834(5)
_cell_length_c                     21.6043(8)
_cell_angle_alpha                  87.155(3)
_cell_angle_beta                   85.445(3)
_cell_angle_gamma                  87.005(3)
_cell_volume                       2558.50(18)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      6307
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        31.4500
_cell_measurement_theta_min        1.9510
_shelx_estimated_absorpt_T_max     0.926
_shelx_estimated_absorpt_T_min     0.905
_exptl_absorpt_coefficient_mu      0.409
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.80265
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.420
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1148
_exptl_crystal_size_max            0.25
_exptl_crystal_size_mid            0.22
_exptl_crystal_size_min            0.19
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0519
_diffrn_reflns_av_unetI/netI       0.0915
_diffrn_reflns_Laue_measured_fraction_full  0.972
_diffrn_reflns_Laue_measured_fraction_max  0.817
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -30
_diffrn_reflns_number              23891
_diffrn_reflns_point_group_measured_fraction_full  0.972
_diffrn_reflns_point_group_measured_fraction_max  0.817
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           31.364
_diffrn_reflns_theta_min           1.893
_diffrn_ambient_temperature        293(2)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.972
_diffrn_measured_fraction_theta_max  0.817
_diffrn_measurement_device_type   
 'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method         ?
_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                  9186
_reflns_number_total               13731
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.000
_refine_diff_density_min           -0.913
_refine_diff_density_rms           0.103
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.034
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       661
_refine_ls_number_reflns           13731
_refine_ls_number_restraints       444
_refine_ls_R_factor_all            0.1159
_refine_ls_R_factor_gt             0.0713
_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)+(0.1044P)²+1.7793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1773
_refine_ls_wR_factor_ref           0.2063
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7), C8(H8), C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C47(H47A,H47B), C43(H43A,H43B), C45(H45A,H45B), C11(H11A,H11B),
 C48(H48A,H48B), C44(H44A,H44B), C36(H36A,H36B), C34(H34A,H34B), C46(H46A,H46B),
  C35(H35A,H35B), C33(H33A,H33B), C12(H12A,H12B), C31(H31A,H31B), C32(H32A,
 H32B), C51(H51A,H51B), C50(H50A,H50B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C41(H41), C5(H5), C3(H3), C1(H1C), C21(H21), C38(H38),
 C39(H39), C20(H20), C14(H14), C18(H18), C24(H24), C40(H40), C15(H15), C17(H17),
  C29(H29), C23(H23), C28(H28), C26(H26), C27(H27)
3.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C49(H49A,H49B,H49C)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
 Fe01 Fe 0.67314(4) 0.14469(4) 0.93333(2) 0.01869(12) Uani 1 1 d . U . . .
 P1 P 0.12477(8) 0.81799(8) 0.79201(4) 0.0301(2) Uani 1 1 d . U . . .
 O9 O 0.8063(2) 0.47657(19) 0.87942(10) 0.0244(5) Uani 1 1 d . U . . .
 O8 O 0.5391(2) 0.56307(18) 0.84738(10) 0.0237(5) Uani 1 1 d . U . . .
 F1 F 0.26765(19) 0.83984(19) 0.81264(11) 0.0430(5) Uani 1 1 d . U . . .
 O6 O 0.2835(2) 0.23512(19) 0.82012(10) 0.0242(5) Uani 1 1 d . U . . .
 O5 O 0.4303(2) 0.15978(19) 0.70440(10) 0.0250(5) Uani 1 1 d . U . . .
 O4 O 0.7005(2) 0.0757(2) 0.68402(11) 0.0278(5) Uani 1 1 d . U . . .
 O10 O 0.9596(2) 0.3903(2) 0.76918(11) 0.0284(5) Uani 1 1 d . U . . .
 O7 O 0.3204(2) 0.41479(18) 0.87952(10) 0.0244(5) Uani 1 1 d . U . . .
 O3 O 0.9163(2) 0.2107(2) 0.70888(11) 0.0301(5) Uani 1 1 d . U . . .
 F6 F 0.1048(3) 0.7229(2) 0.84711(11) 0.0528(6) Uani 1 1 d . U . . .
 F2 F 0.1859(3) 0.7192(2) 0.74824(12) 0.0525(6) Uani 1 1 d . U . . .
 F4 F 0.1465(3) 0.9110(2) 0.73621(13) 0.0642(8) Uani 1 1 d . U . . .
 F5 F 0.0652(2) 0.9156(2) 0.83536(15) 0.0697(9) Uani 1 1 d . U . . .
 O1 O 0.3061(3) 0.1870(2) 0.22007(11) 0.0350(6) Uani 1 1 d . U . . .
 H1 H 0.227853 0.173092 0.221550 0.052 Uiso 1 1 calc GR . . . .
 N1 N 0.6356(2) 0.2971(2) 0.74454(11) 0.0215(5) Uani 1 1 d . U . . .
 H1A H 0.572118 0.255442 0.732786 0.026 Uiso 1 1 calc R . . . .
 H1B H 0.712551 0.263756 0.731263 0.026 Uiso 1 1 calc R . . . .
 F3 F -0.0195(2) 0.7958(2) 0.77135(15) 0.0689(9) Uani 1 1 d . U . . .
 N2 N 0.5469(3) 0.3381(2) 0.45997(13) 0.0294(6) Uani 1 1 d . U . . .
 C6 C 0.6691(3) 0.1818(3) 0.84096(13) 0.0197(6) Uani 1 1 d . U . . .
 N3 N 0.4282(3) 0.3351(2) 0.44827(13) 0.0300(6) Uani 1 1 d . U . . .
 C42 C 0.2480(3) 0.3341(3) 0.91267(14) 0.0212(6) Uani 1 1 d . U . . .
 C10 C 0.8010(3) 0.1469(3) 0.85522(14) 0.0230(6) Uani 1 1 d . U . . .
 H10 H 0.878451 0.193462 0.847943 0.028 Uiso 1 1 calc R . . . .
 C37 C 0.2286(3) 0.2349(3) 0.88018(14) 0.0220(6) Uani 1 1 d . U . . .
 C47 C 0.9458(3) 0.4567(3) 0.87265(15) 0.0272(7) Uani 1 1 d . U . . .
 H47A H 0.967076 0.378716 0.887367 0.033 Uiso 1 1 calc R . . . .
 H47B H 0.985295 0.507795 0.899134 0.033 Uiso 1 1 calc R . . . .
 C7 C 0.5874(3) 0.0881(3) 0.85911(13) 0.0226(6) Uani 1 1 d . U . . .
 H7 H 0.492554 0.086273 0.854708 0.027 Uiso 1 1 calc R . . . .
 C4 C 0.7374(3) 0.1569(3) 1.02069(14) 0.0261(6) Uani 1 1 d . U . . .
 H4 H 0.812931 0.121383 1.035840 0.031 Uiso 1 1 calc R . . . .
 C2 C 0.5228(3) 0.1927(3) 0.99612(14) 0.0264(7) Uani 1 1 d . U . . .
 H2 H 0.433601 0.184462 0.992216 0.032 Uiso 1 1 calc R . . . .
 C8 C 0.6689(3) -0.0023(3) 0.88505(14) 0.0257(6) Uani 1 1 d . U . . .
 H8 H 0.639110 -0.076489 0.902357 0.031 Uiso 1 1 calc R . . . .
 C41 C 0.1918(3) 0.3436(3) 0.97316(15) 0.0241(6) Uani 1 1 d . U . . .
 H41 H 0.203036 0.409043 0.994617 0.029 Uiso 1 1 calc R . . . .
 C5 C 0.7285(3) 0.2663(3) 0.98933(15) 0.0285(7) Uani 1 1 d . U . . .
 H5 H 0.797375 0.315023 0.980065 0.034 Uiso 1 1 calc R . . . .
 C3 C 0.6102(3) 0.1112(3) 1.02483(14) 0.0258(6) Uani 1 1 d . U . . .
 H3 H 0.587935 0.040413 1.043123 0.031 Uiso 1 1 calc R . . . .
 C43 C 0.3303(3) 0.5229(3) 0.90738(14) 0.0230(6) Uani 1 1 d . U . . .
 H43A H 0.377940 0.512429 0.944511 0.028 Uiso 1 1 calc R . . . .
 H43B H 0.243152 0.556480 0.918758 0.028 Uiso 1 1 calc R . . . .
 C45 C 0.6235(3) 0.6144(3) 0.88628(15) 0.0243(6) Uani 1 1 d . U . . .
 H45A H 0.609675 0.582869 0.928537 0.029 Uiso 1 1 calc R . . . .
 H45B H 0.603530 0.696519 0.886515 0.029 Uiso 1 1 calc R . . . .
 C11 C 0.6269(3) 0.2968(3) 0.81433(13) 0.0213(6) Uani 1 1 d . U . . .
 H11A H 0.682694 0.354302 0.827474 0.026 Uiso 1 1 calc R . . . .
 H11B H 0.536865 0.316130 0.829759 0.026 Uiso 1 1 calc R . . . .
 C1 C 0.5959(3) 0.2885(3) 0.97453(14) 0.0280(7) Uani 1 1 d . U . . .
 H1C H 0.562846 0.354589 0.954197 0.034 Uiso 1 1 calc R . . . .
 C9 C 0.7991(3) 0.0343(3) 0.88289(14) 0.0265(7) Uani 1 1 d . U . . .
 H9 H 0.874953 -0.010054 0.898428 0.032 Uiso 1 1 calc R . . . .
 C21 C 0.4664(3) 0.2452(3) 0.28339(15) 0.0264(7) Uani 1 1 d . U . . .
 H21 H 0.530548 0.231176 0.251209 0.032 Uiso 1 1 calc R . . . .
 C48 C 1.0075(3) 0.4739(3) 0.80720(16) 0.0276(7) Uani 1 1 d . U . . .
 H48A H 0.984712 0.550628 0.790928 0.033 Uiso 1 1 calc R . . . .
 H48B H 1.102708 0.465040 0.807036 0.033 Uiso 1 1 calc R . . . .
 C44 C 0.4030(3) 0.5998(3) 0.85969(15) 0.0251(6) Uani 1 1 d . U . . .
 H44A H 0.359704 0.601595 0.821251 0.030 Uiso 1 1 calc R . . . .
 H44B H 0.398402 0.677205 0.874266 0.030 Uiso 1 1 calc R . . . .
 C36 C 0.2399(3) 0.1492(3) 0.78185(15) 0.0249(6) Uani 1 1 d . U . . .
 H36A H 0.144439 0.149267 0.784983 0.030 Uiso 1 1 calc R . . . .
 H36B H 0.274100 0.073648 0.795144 0.030 Uiso 1 1 calc R . . . .
 C38 C 0.1569(3) 0.1473(3) 0.90943(16) 0.0273(7) Uani 1 1 d . U . . .
 H38 H 0.145354 0.081238 0.888603 0.033 Uiso 1 1 calc R . . . .
 C34 C 0.4717(3) 0.0432(3) 0.69389(16) 0.0264(7) Uani 1 1 d . U . . .
 H34A H 0.402937 0.005199 0.675503 0.032 Uiso 1 1 calc R . . . .
 H34B H 0.488337 0.003019 0.733074 0.032 Uiso 1 1 calc R . . . .
 C39 C 0.1019(3) 0.1586(3) 0.97043(16) 0.0319(7) Uani 1 1 d . U . . .
 H39 H 0.053499 0.099851 0.989854 0.038 Uiso 1 1 calc R . . . .
 C19 C 0.4063(3) 0.3034(3) 0.38718(15) 0.0266(6) Uani 1 1 d . U . . .
 C46 C 0.7645(3) 0.5912(3) 0.86219(15) 0.0239(6) Uani 1 1 d . U . . .
 H46A H 0.772523 0.602293 0.817276 0.029 Uiso 1 1 calc R . . . .
 H46B H 0.820220 0.644612 0.879270 0.029 Uiso 1 1 calc R . . . .
 C20 C 0.5021(3) 0.2807(3) 0.33911(15) 0.0268(7) Uani 1 1 d . U . . .
 H20 H 0.590462 0.289511 0.344766 0.032 Uiso 1 1 calc R . . . .
 C14 C 0.7087(3) 0.3970(3) 0.60120(16) 0.0316(7) Uani 1 1 d . U . . .
 H14 H 0.794043 0.404902 0.612241 0.038 Uiso 1 1 calc R . . . .
 C18 C 0.4754(3) 0.4001(3) 0.62788(15) 0.0287(7) Uani 1 1 d . U . . .
 H18 H 0.403977 0.410218 0.656993 0.034 Uiso 1 1 calc R . . . .
 C35 C 0.2909(3) 0.1783(3) 0.71616(15) 0.0253(6) Uani 1 1 d . U . . .
 H35A H 0.247239 0.132468 0.688480 0.030 Uiso 1 1 calc R . . . .
 H35B H 0.267413 0.258269 0.706292 0.030 Uiso 1 1 calc R . . . .
 C24 C 0.2739(3) 0.2939(3) 0.37699(16) 0.0327(7) Uani 1 1 d . U . . .
 H24 H 0.209408 0.312929 0.408186 0.039 Uiso 1 1 calc R . . . .
 C25 C 1.0087(3) 0.3911(3) 0.70842(16) 0.0294(7) Uani 1 1 d . U . . .
 C40 C 0.1185(3) 0.2549(3) 1.00177(16) 0.0308(7) Uani 1 1 d . U . . .
 H40 H 0.080952 0.261535 1.042175 0.037 Uiso 1 1 calc R . . . .
 C13 C 0.6030(3) 0.4065(3) 0.64618(14) 0.0261(6) Uani 1 1 d . U . . .
 C33 C 0.5951(3) 0.0405(3) 0.65104(15) 0.0283(7) Uani 1 1 d . U . . .
 H33A H 0.614579 -0.036552 0.636957 0.034 Uiso 1 1 calc R . . . .
 H33B H 0.583468 0.091687 0.614949 0.034 Uiso 1 1 calc R . . . .
 C22 C 0.3335(3) 0.2301(3) 0.27495(15) 0.0271(7) Uani 1 1 d . U . . .
 C16 C 0.5604(3) 0.3646(3) 0.52306(14) 0.0262(6) Uani 1 1 d . U . . .
 C30 C 0.9876(3) 0.2936(3) 0.67556(16) 0.0291(7) Uani 1 1 d . U . . .
 C15 C 0.6877(3) 0.3759(3) 0.53999(15) 0.0310(7) Uani 1 1 d . U . . .
 H15 H 0.758831 0.369267 0.510428 0.037 Uiso 1 1 calc R . . . .
 C12 C 0.6233(3) 0.4159(3) 0.71389(14) 0.0261(6) Uani 1 1 d . U . . .
 H12A H 0.549372 0.459016 0.733996 0.031 Uiso 1 1 calc R . . . .
 H12B H 0.702667 0.456333 0.718120 0.031 Uiso 1 1 calc R . . . .
 C17 C 0.4531(3) 0.3789(3) 0.56714(15) 0.0310(7) Uani 1 1 d . U . . .
 H17 H 0.367536 0.374176 0.555725 0.037 Uiso 1 1 calc R . . . .
 C29 C 1.0353(3) 0.2869(4) 0.61394(17) 0.0381(8) Uani 1 1 d . U . . .
 H29 H 1.022468 0.221795 0.592508 0.046 Uiso 1 1 calc R . . . .
 C31 C 0.9284(3) 0.0946(3) 0.68908(18) 0.0359(8) Uani 1 1 d . U . . .
 H31A H 0.923687 0.042255 0.725380 0.043 Uiso 1 1 calc R . . . .
 H31B H 1.013994 0.081625 0.666868 0.043 Uiso 1 1 calc R . . . .
 C23 C 0.2362(3) 0.2565(3) 0.32121(16) 0.0322(7) Uani 1 1 d . U . . .
 H23 H 0.147781 0.249362 0.315112 0.039 Uiso 1 1 calc R . . . .
 C32 C 0.8231(3) 0.0689(3) 0.64789(17) 0.0326(7) Uani 1 1 d . U . . .
 H32A H 0.822330 0.124097 0.612828 0.039 Uiso 1 1 calc R . . . .
 H32B H 0.839298 -0.007226 0.632137 0.039 Uiso 1 1 calc R . . . .
 O11 O 0.8288(4) 0.0246(4) 0.4222(2) 0.0908(13) Uani 1 1 d . U . . .
 C28 C 1.1020(4) 0.3769(4) 0.58410(19) 0.0468(10) Uani 1 1 d . U . . .
 H28 H 1.132446 0.372498 0.542506 0.056 Uiso 1 1 calc R . . . .
 C26 C 1.0774(4) 0.4812(3) 0.67816(19) 0.0402(9) Uani 1 1 d . U . . .
 H26 H 1.092214 0.546111 0.699371 0.048 Uiso 1 1 calc R . . . .
 C27 C 1.1235(4) 0.4727(4) 0.6157(2) 0.0490(10) Uani 1 1 d . U . . .
 H27 H 1.169130 0.532355 0.595442 0.059 Uiso 1 1 calc R . . . .
 C51 C 0.7125(5) 0.0258(5) 0.4591(3) 0.0652(13) Uani 1 1 d . U . . .
 H51A H 0.645129 0.071914 0.438737 0.078 Uiso 1 1 calc R . . . .
 H51B H 0.724653 0.058904 0.498386 0.078 Uiso 1 1 calc R . . . .
 C52 C 0.6706(5) -0.0956(4) 0.4701(2) 0.0644(13) Uani 1 1 d . U . . .
 H52A H 0.665881 -0.129830 0.430943 0.097 Uiso 1 1 calc GR . . . .
 H52B H 0.585654 -0.095455 0.492734 0.097 Uiso 1 1 calc GR . . . .
 H52C H 0.733661 -0.138831 0.493765 0.097 Uiso 1 1 calc GR . . . .
 C49 C 0.9497(7) 0.1676(7) 0.4577(3) 0.094(2) Uani 1 1 d . U . . .
 H49A H 0.995899 0.236270 0.447290 0.141 Uiso 1 1 calc GR . . . .
 H49B H 1.011943 0.104807 0.465003 0.141 Uiso 1 1 calc GR . . . .
 H49C H 0.892145 0.178253 0.494615 0.141 Uiso 1 1 calc GR . . . .
 C50 C 0.8726(7) 0.1426(6) 0.4069(3) 0.0884(18) Uani 1 1 d . U . . .
 H50A H 0.925861 0.145952 0.367675 0.106 Uiso 1 1 calc R . . . .
 H50B H 0.797582 0.196762 0.404344 0.106 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
 Fe01 C6 2.024(3) . ?
 Fe01 C10 2.049(3) . ?
 Fe01 C7 2.040(3) . ?
 Fe01 C4 2.060(3) . ?
 Fe01 C2 2.039(3) . ?
 Fe01 C8 2.057(3) . ?
 Fe01 C5 2.041(3) . ?
 Fe01 C3 2.054(3) . ?
 Fe01 C1 2.034(3) . ?
 Fe01 C9 2.060(3) . ?
 P1 F1 1.593(2) . ?
 P1 F6 1.596(3) . ?
 P1 F2 1.598(2) . ?
 P1 F4 1.593(3) . ?
 P1 F5 1.578(2) . ?
 P1 F3 1.607(2) . ?
 O9 C47 1.426(3) . ?
 O9 C46 1.425(4) . ?
 O8 C45 1.423(4) . ?
 O8 C44 1.438(3) . ?
 O6 C37 1.372(4) . ?
 O6 C36 1.441(4) . ?
 O5 C34 1.428(4) . ?
 O5 C35 1.430(3) . ?
 O4 C33 1.424(4) . ?
 O4 C32 1.421(4) . ?
 O10 C48 1.436(4) . ?
 O10 C25 1.367(4) . ?
 O7 C42 1.366(4) . ?
 O7 C43 1.438(4) . ?
 O3 C30 1.380(4) . ?
 O3 C31 1.438(4) . ?
 O1 C22 1.365(4) . ?
 N1 C11 1.503(4) . ?
 N1 C12 1.512(4) . ?
 N2 N3 1.258(4) . ?
 N2 C16 1.432(4) . ?
 C6 C10 1.437(4) . ?
 C6 C7 1.431(4) . ?
 C6 C11 1.491(4) . ?
 N3 C19 1.425(4) . ?
 C42 C37 1.415(4) . ?
 C42 C41 1.392(4) . ?
 C10 C9 1.418(5) . ?
 C37 C38 1.386(4) . ?
 C47 C48 1.510(5) . ?
 C7 C8 1.430(4) . ?
 C4 C5 1.419(5) . ?
 C4 C3 1.423(4) . ?
 C2 C3 1.423(4) . ?
 C2 C1 1.417(5) . ?
 C8 C9 1.412(5) . ?
 C41 C40 1.400(5) . ?
 C5 C1 1.421(5) . ?
 C43 C44 1.508(4) . ?
 C45 C46 1.505(4) . ?
 C21 C20 1.374(4) . ?
 C21 C22 1.403(4) . ?
 C36 C35 1.501(4) . ?
 C38 C39 1.400(5) . ?
 C34 C33 1.501(4) . ?
 C39 C40 1.366(5) . ?
 C19 C20 1.394(4) . ?
 C19 C24 1.396(4) . ?
 C14 C13 1.397(5) . ?
 C14 C15 1.392(5) . ?
 C18 C13 1.396(5) . ?
 C18 C17 1.386(5) . ?
 C24 C23 1.390(5) . ?
 C25 C30 1.406(5) . ?
 C25 C26 1.402(5) . ?
 C13 C12 1.504(4) . ?
 C22 C23 1.385(5) . ?
 C16 C15 1.391(5) . ?
 C16 C17 1.400(5) . ?
 C30 C29 1.385(5) . ?
 C29 C28 1.387(6) . ?
 C31 C32 1.499(5) . ?
 O11 C51 1.375(6) . ?
 O11 C50 1.485(7) . ?
 C28 C27 1.376(6) . ?
 C26 C27 1.399(5) . ?
 C51 C52 1.504(7) . ?
 C49 C50 1.449(8) . ?

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 Fe01 C10 41.32(11) . . ?
 C6 Fe01 C7 41.22(12) . . ?
 C6 Fe01 C4 155.70(13) . . ?
 C6 Fe01 C2 122.61(12) . . ?
 C6 Fe01 C8 68.89(12) . . ?
 C6 Fe01 C5 119.28(13) . . ?
 C6 Fe01 C3 160.70(12) . . ?
 C6 Fe01 C1 104.97(13) . . ?
 C6 Fe01 C9 68.94(12) . . ?
 C10 Fe01 C4 121.71(12) . . ?
 C10 Fe01 C8 67.93(13) . . ?
 C10 Fe01 C3 157.35(12) . . ?
 C10 Fe01 C9 40.38(13) . . ?
 C7 Fe01 C10 68.86(12) . . ?
 C7 Fe01 C4 162.59(13) . . ?
 C7 Fe01 C8 40.85(13) . . ?
 C7 Fe01 C5 154.78(14) . . ?
 C7 Fe01 C3 124.92(13) . . ?
 C7 Fe01 C9 68.47(12) . . ?
 C2 Fe01 C10 160.40(13) . . ?
 C2 Fe01 C7 106.29(12) . . ?
 C2 Fe01 C4 68.39(12) . . ?
 C2 Fe01 C8 121.60(14) . . ?
 C2 Fe01 C5 68.59(13) . . ?
 C2 Fe01 C3 40.67(13) . . ?
 C2 Fe01 C9 157.26(14) . . ?
 C8 Fe01 C4 126.64(13) . . ?
 C8 Fe01 C9 40.11(13) . . ?
 C5 Fe01 C10 107.25(13) . . ?
 C5 Fe01 C4 40.49(13) . . ?
 C5 Fe01 C8 162.70(14) . . ?
 C5 Fe01 C3 68.19(13) . . ?
 C5 Fe01 C9 125.63(14) . . ?
 C3 Fe01 C4 40.46(12) . . ?
 C3 Fe01 C8 109.43(13) . . ?
 C3 Fe01 C9 123.01(13) . . ?
 C1 Fe01 C10 123.74(14) . . ?
 C1 Fe01 C7 119.22(13) . . ?
 C1 Fe01 C4 68.32(13) . . ?
 C1 Fe01 C2 40.71(14) . . ?
 C1 Fe01 C8 155.78(14) . . ?
 C1 Fe01 C5 40.82(13) . . ?
 C1 Fe01 C3 68.27(13) . . ?
 C1 Fe01 C9 161.44(14) . . ?
 C9 Fe01 C4 109.64(13) . . ?
 F1 P1 F6 90.37(13) . . ?
 F1 P1 F2 90.30(13) . . ?
 F1 P1 F3 179.88(18) . . ?
 F6 P1 F2 88.57(14) . . ?
 F6 P1 F3 89.51(15) . . ?
 F2 P1 F3 89.74(15) . . ?
 F4 P1 F1 89.43(14) . . ?
 F4 P1 F6 178.82(17) . . ?
 F4 P1 F2 90.27(15) . . ?
 F4 P1 F3 90.68(16) . . ?
 F5 P1 F1 89.38(13) . . ?
 F5 P1 F6 91.42(17) . . ?
 F5 P1 F2 179.68(16) . . ?
 F5 P1 F4 89.74(18) . . ?
 F5 P1 F3 90.58(15) . . ?
 C46 O9 C47 113.2(2) . . ?
 C45 O8 C44 112.5(2) . . ?
 C37 O6 C36 115.9(2) . . ?
 C34 O5 C35 114.0(2) . . ?
 C32 O4 C33 112.1(2) . . ?
 C25 O10 C48 116.7(3) . . ?
 C42 O7 C43 117.3(2) . . ?
 C30 O3 C31 119.1(3) . . ?
 C11 N1 C12 113.5(2) . . ?
 N3 N2 C16 112.2(3) . . ?
 C10 C6 Fe01 70.26(16) . . ?
 C10 C6 C11 125.3(3) . . ?
 C7 C6 Fe01 69.98(16) . . ?
 C7 C6 C10 107.4(3) . . ?
 C7 C6 C11 127.2(3) . . ?
 C11 C6 Fe01 123.4(2) . . ?
 N2 N3 C19 115.7(3) . . ?
 O7 C42 C37 114.8(3) . . ?
 O7 C42 C41 125.8(3) . . ?
 C41 C42 C37 119.4(3) . . ?
 C6 C10 Fe01 68.42(16) . . ?
 C9 C10 Fe01 70.25(17) . . ?
 C9 C10 C6 108.1(3) . . ?
 O6 C37 C42 115.2(3) . . ?
 O6 C37 C38 125.1(3) . . ?
 C38 C37 C42 119.7(3) . . ?
 O9 C47 C48 115.0(3) . . ?
 C6 C7 Fe01 68.80(16) . . ?
 C8 C7 Fe01 70.23(17) . . ?
 C8 C7 C6 107.6(3) . . ?
 C5 C4 Fe01 69.01(18) . . ?
 C5 C4 C3 107.8(3) . . ?
 C3 C4 Fe01 69.55(18) . . ?
 C3 C2 Fe01 70.24(18) . . ?
 C1 C2 Fe01 69.43(18) . . ?
 C1 C2 C3 107.8(3) . . ?
 C7 C8 Fe01 68.92(17) . . ?
 C9 C8 Fe01 70.05(18) . . ?
 C9 C8 C7 108.5(3) . . ?
 C42 C41 C40 120.1(3) . . ?
 C4 C5 Fe01 70.50(19) . . ?
 C4 C5 C1 108.1(3) . . ?
 C1 C5 Fe01 69.32(18) . . ?
 C4 C3 Fe01 69.99(18) . . ?
 C2 C3 Fe01 69.10(18) . . ?
 C2 C3 C4 108.1(3) . . ?
 O7 C43 C44 107.0(2) . . ?
 O8 C45 C46 109.2(2) . . ?
 C6 C11 N1 110.6(2) . . ?
 C2 C1 Fe01 69.86(18) . . ?
 C2 C1 C5 108.2(3) . . ?
 C5 C1 Fe01 69.86(18) . . ?
 C10 C9 Fe01 69.38(17) . . ?
 C8 C9 Fe01 69.84(18) . . ?
 C8 C9 C10 108.3(3) . . ?
 C20 C21 C22 120.1(3) . . ?
 O10 C48 C47 108.7(3) . . ?
 O8 C44 C43 113.0(2) . . ?
 O6 C36 C35 107.2(3) . . ?
 C37 C38 C39 119.8(3) . . ?
 O5 C34 C33 109.2(3) . . ?
 C40 C39 C38 120.8(3) . . ?
 C20 C19 N3 126.7(3) . . ?
 C20 C19 C24 119.0(3) . . ?
 C24 C19 N3 114.2(3) . . ?
 O9 C46 C45 109.9(3) . . ?
 C21 C20 C19 120.2(3) . . ?
 C15 C14 C13 120.6(3) . . ?
 C17 C18 C13 121.2(3) . . ?
 O5 C35 C36 114.3(2) . . ?
 C23 C24 C19 121.4(3) . . ?
 O10 C25 C30 116.3(3) . . ?
 O10 C25 C26 124.2(3) . . ?
 C26 C25 C30 119.4(3) . . ?
 C39 C40 C41 120.1(3) . . ?
 C14 C13 C12 121.9(3) . . ?
 C18 C13 C14 118.6(3) . . ?
 C18 C13 C12 119.4(3) . . ?
 O4 C33 C34 108.4(3) . . ?
 O1 C22 C21 117.0(3) . . ?
 O1 C22 C23 122.4(3) . . ?
 C23 C22 C21 120.6(3) . . ?
 C15 C16 N2 116.8(3) . . ?
 C15 C16 C17 119.9(3) . . ?
 C17 C16 N2 123.3(3) . . ?
 O3 C30 C25 115.1(3) . . ?
 O3 C30 C29 124.8(3) . . ?
 C29 C30 C25 120.0(3) . . ?
 C16 C15 C14 120.0(3) . . ?
 C13 C12 N1 109.4(2) . . ?
 C18 C17 C16 119.5(3) . . ?
 C30 C29 C28 120.2(4) . . ?
 O3 C31 C32 112.4(3) . . ?
 C22 C23 C24 118.5(3) . . ?
 O4 C32 C31 107.6(3) . . ?
 C51 O11 C50 111.4(5) . . ?
 C27 C28 C29 120.3(4) . . ?
 C27 C26 C25 119.4(4) . . ?
 C28 C27 C26 120.6(4) . . ?
 O11 C51 C52 108.6(4) . . ?
 C49 C50 O11 104.6(6) . . ?


_olex2_submission_special_instructions  'No special instructions were received'
