data_d18553
_audit_creation_date               2019-12-09
_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           'C25 H26 Fe N3, C24 H32 O8, 0.5(H2 O), F6 P'
_chemical_formula_sum              'C49 H59 F6 Fe N3 O8.50 P'
_chemical_formula_weight           1026.81
_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                     10.1238(10)
_cell_length_b                     11.4618(12)
_cell_length_c                     21.607(2)
_cell_angle_alpha                  78.972(3)
_cell_angle_beta                   78.823(3)
_cell_angle_gamma                  87.279(3)
_cell_volume                       2414.1(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      7372
_cell_measurement_temperature      200(2)
_cell_measurement_theta_max        24.72
_cell_measurement_theta_min        2.41
_shelx_estimated_absorpt_T_max     0.996
_shelx_estimated_absorpt_T_min     0.749
_exptl_absorpt_coefficient_mu      0.426
_exptl_absorpt_correction_T_max    0.7452
_exptl_absorpt_correction_T_min    0.6024
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'SADABS 2014/5'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_density_diffrn      1.413
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               1074
_exptl_crystal_size_max            0.72
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0977
_diffrn_reflns_av_unetI/netI       0.1011
_diffrn_reflns_Laue_measured_fraction_full  0.992
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              35751
_diffrn_reflns_point_group_measured_fraction_full  0.992
_diffrn_reflns_point_group_measured_fraction_max  0.992
_diffrn_reflns_theta_full          25.020
_diffrn_reflns_theta_max           25.020
_diffrn_reflns_theta_min           2.212
_diffrn_ambient_temperature        199.99
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.992
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_device_type    'D8 Venture'
_diffrn_measurement_method         multi-scan
_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                  5025
_reflns_number_total               8460
_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           0.416
_refine_diff_density_min           -0.373
_refine_diff_density_rms           0.065
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.059
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       641
_refine_ls_number_reflns           8460
_refine_ls_number_restraints       468
_refine_ls_R_factor_all            0.1437
_refine_ls_R_factor_gt             0.0733
_refine_ls_restrained_S_all        1.051
_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)+(0.0159P)²+4.6823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1094
_refine_ls_wR_factor_ref           0.1305
_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, All Fe(H,H) groups
 At 1.5 times of:
  All C(H,H,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. Rigid body (RIGU) restrains
 C16, N2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N3, C19
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Sof(N2A)=Sof(N3A)=1-FVAR(1)
 Sof(N2)=Sof(N3)=FVAR(1)
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5)
5.a Riding coordinates:
 Fe1(H9A,H9B)
5.b Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
5.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  N1(H1A,H1B)
5.d Me refined with riding coordinates:
 C25(H25A,H25B,H25C)
5.e Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23),
 C24(H24), C33(H33), C34(H34), C35(H35), C36(H36), C45(H45), C46(H46), C47(H47),
  C48(H48)
;
_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 0.2463(5) 0.2858(5) 0.9844(2) 0.0491(13) Uani 1 1 d . U . . .
 H1 H 0.325260 0.340220 0.972725 0.059 Uiso 1 1 calc R . . . .
 C2 C 0.1188(5) 0.3115(5) 0.9676(2) 0.0516(14) Uani 1 1 d . U . . .
 H2 H 0.091320 0.387680 0.941926 0.062 Uiso 1 1 calc R . . . .
 C3 C 0.0364(5) 0.2110(5) 0.9934(2) 0.0507(14) Uani 1 1 d . U . . .
 H3 H -0.059432 0.203568 0.989292 0.061 Uiso 1 1 calc R . . . .
 C4 C 0.1137(5) 0.1232(5) 1.0263(2) 0.0480(13) Uani 1 1 d . U . . .
 H4 H 0.082497 0.042032 1.049134 0.058 Uiso 1 1 calc R . . . .
 C5 C 0.2413(5) 0.1697(5) 1.0214(2) 0.0454(13) Uani 1 1 d . U . . .
 H5 H 0.317531 0.126723 1.039652 0.054 Uiso 1 1 calc R . . . .
 C6 C 0.1306(5) 0.1159(4) 0.8607(2) 0.0382(12) Uani 1 1 d . U . . .
 H6 H 0.033756 0.114868 0.856955 0.046 Uiso 1 1 calc R . . . .
 C7 C 0.2019(5) 0.0210(4) 0.8921(2) 0.0441(12) Uani 1 1 d . U . . .
 H7 H 0.164748 -0.058441 0.914603 0.053 Uiso 1 1 calc R . . . .
 C8 C 0.3361(5) 0.0597(4) 0.8862(2) 0.0420(12) Uani 1 1 d . U . . .
 H8 H 0.409641 0.012082 0.904497 0.050 Uiso 1 1 calc R . . . .
 C9 C 0.3474(4) 0.1775(4) 0.8509(2) 0.0345(11) Uani 1 1 d . U . . .
 H9 H 0.429949 0.227494 0.839794 0.041 Uiso 1 1 calc R . . . .
 C10 C 0.2194(4) 0.2134(4) 0.8356(2) 0.0309(10) Uani 1 1 d . U . . .
 C11 C 0.1839(5) 0.3307(4) 0.7990(2) 0.0344(11) Uani 1 1 d . U . . .
 H11A H 0.234116 0.394252 0.809340 0.041 Uiso 1 1 calc R . . . .
 H11B H 0.086457 0.346858 0.811714 0.041 Uiso 1 1 calc R . . . .
 C12 C 0.1663(5) 0.4377(4) 0.6862(2) 0.0441(12) Uani 1 1 d . U . . .
 H12A H 0.128190 0.409919 0.652722 0.053 Uiso 1 1 calc R . . . .
 H12B H 0.092719 0.476711 0.712546 0.053 Uiso 1 1 calc R . . . .
 C13 C 0.2727(5) 0.5266(4) 0.6545(2) 0.0402(12) Uani 1 1 d . U . . .
 C14 C 0.3399(5) 0.5254(5) 0.5929(2) 0.0489(13) Uani 1 1 d . U . . .
 H14 H 0.319985 0.465664 0.571115 0.059 Uiso 1 1 calc R . . . .
 C15 C 0.4363(5) 0.6097(5) 0.5619(3) 0.0543(14) Uani 1 1 d . U . . .
 H15 H 0.481132 0.608033 0.519197 0.065 Uiso 1 1 calc R . . . .
 C16 C 0.4664(6) 0.6948(5) 0.5928(3) 0.0558(14) Uani 1 1 d . U . . .
 C17 C 0.4035(6) 0.6960(5) 0.6551(3) 0.0554(14) Uani 1 1 d . U . . .
 H17 H 0.427579 0.753477 0.677158 0.066 Uiso 1 1 calc R . . . .
 C18 C 0.3050(6) 0.6134(5) 0.6857(3) 0.0520(14) Uani 1 1 d . U . . .
 H18 H 0.259420 0.616354 0.728181 0.062 Uiso 1 1 calc R . . . .
 C19 C 0.6888(5) 0.9377(5) 0.5403(3) 0.0551(14) Uani 1 1 d . U . . .
 C20 C 0.6887(6) 0.9835(5) 0.4767(3) 0.0604(15) Uani 1 1 d . U . . .
 H20 H 0.631667 0.951073 0.454353 0.073 Uiso 1 1 calc R . . . .
 C21 C 0.7728(6) 1.0778(5) 0.4453(3) 0.0549(14) Uani 1 1 d . U . . .
 H21 H 0.772448 1.109945 0.401406 0.066 Uiso 1 1 calc R . . . .
 C22 C 0.8569(5) 1.1254(5) 0.4772(3) 0.0522(14) Uani 1 1 d . U . . .
 C23 C 0.8557(6) 1.0747(5) 0.5397(3) 0.0592(15) Uani 1 1 d . U . . .
 H23 H 0.915495 1.104303 0.561796 0.071 Uiso 1 1 calc R . . . .
 C24 C 0.7735(6) 0.9842(5) 0.5720(3) 0.0597(15) Uani 1 1 d . U . . .
 H24 H 0.774276 0.953123 0.616000 0.072 Uiso 1 1 calc R . . . .
 C25 C 0.9472(6) 1.2274(5) 0.4431(3) 0.090(2) Uani 1 1 d . U . . .
 H25A H 0.933096 1.250849 0.398821 0.134 Uiso 1 1 calc R . . . .
 H25B H 0.926137 1.294796 0.465375 0.134 Uiso 1 1 calc R . . . .
 H25C H 1.041387 1.203032 0.442980 0.134 Uiso 1 1 calc R . . . .
 C26 C 0.5721(5) 0.5089(4) 0.7873(2) 0.0403(12) Uani 1 1 d . U . . .
 H26A H 0.553121 0.591622 0.767400 0.048 Uiso 1 1 calc R . . . .
 H26B H 0.668814 0.502352 0.789910 0.048 Uiso 1 1 calc R . . . .
 C27 C 0.4888(4) 0.4797(4) 0.8530(2) 0.0418(12) Uani 1 1 d . U . . .
 H27A H 0.497484 0.393481 0.869291 0.050 Uiso 1 1 calc R . . . .
 H27B H 0.525461 0.522345 0.881588 0.050 Uiso 1 1 calc R . . . .
 C28 C 0.3194(5) 0.6303(4) 0.8554(3) 0.0465(13) Uani 1 1 d . U . . .
 H28A H 0.351311 0.675632 0.811537 0.056 Uiso 1 1 calc R . . . .
 H28B H 0.366803 0.660240 0.885119 0.056 Uiso 1 1 calc R . . . .
 C29 C 0.1719(5) 0.6487(5) 0.8744(3) 0.0530(14) Uani 1 1 d . U . . .
 H29A H 0.140890 0.605380 0.918810 0.064 Uiso 1 1 calc R . . . .
 H29B H 0.152431 0.734304 0.873775 0.064 Uiso 1 1 calc R . . . .
 C30 C -0.0384(5) 0.6386(4) 0.8441(3) 0.0519(14) Uani 1 1 d . U . . .
 H30A H -0.069894 0.648341 0.802791 0.062 Uiso 1 1 calc R . . . .
 H30B H -0.050175 0.716267 0.858325 0.062 Uiso 1 1 calc R . . . .
 C31 C -0.1254(5) 0.5501(4) 0.8923(3) 0.0473(13) Uani 1 1 d . U . . .
 H31A H -0.087979 0.530058 0.932204 0.057 Uiso 1 1 calc R . . . .
 H31B H -0.217236 0.583288 0.903023 0.057 Uiso 1 1 calc R . . . .
 C32 C -0.2162(4) 0.3572(4) 0.9000(2) 0.0359(11) Uani 1 1 d . U . . .
 C33 C -0.2855(5) 0.3554(5) 0.9611(2) 0.0441(12) Uani 1 1 d . U . . .
 H33 H -0.275354 0.418526 0.982575 0.053 Uiso 1 1 calc R . . . .
 C34 C -0.3706(5) 0.2617(5) 0.9921(3) 0.0517(14) Uani 1 1 d . U . . .
 H34 H -0.419304 0.261045 1.034454 0.062 Uiso 1 1 calc R . . . .
 C35 C -0.3839(5) 0.1703(5) 0.9612(3) 0.0504(13) Uani 1 1 d . U . . .
 H35 H -0.440859 0.105583 0.982546 0.060 Uiso 1 1 calc R . . . .
 C36 C -0.3150(5) 0.1715(4) 0.8993(2) 0.0404(12) Uani 1 1 d . U . . .
 H36 H -0.325751 0.108348 0.878003 0.049 Uiso 1 1 calc R . . . .
 C37 C -0.2311(4) 0.2639(4) 0.8686(2) 0.0355(11) Uani 1 1 d . U . . .
 C38 C -0.1948(4) 0.1921(4) 0.7704(2) 0.0353(11) Uani 1 1 d . U . . .
 H38A H -0.290566 0.202913 0.766316 0.042 Uiso 1 1 calc R . . . .
 H38B H -0.181338 0.109349 0.792109 0.042 Uiso 1 1 calc R . . . .
 C39 C -0.1063(4) 0.2159(4) 0.7056(2) 0.0400(12) Uani 1 1 d . U . . .
 H39A H -0.141992 0.174271 0.676303 0.048 Uiso 1 1 calc R . . . .
 H39B H -0.106898 0.302195 0.688010 0.048 Uiso 1 1 calc R . . . .
 C40 C 0.0582(5) 0.0587(4) 0.6964(3) 0.0467(13) Uani 1 1 d . U . . .
 H40A H 0.061587 0.057919 0.650344 0.056 Uiso 1 1 calc R . . . .
 H40B H -0.013263 0.003826 0.722029 0.056 Uiso 1 1 calc R . . . .
 C41 C 0.1916(5) 0.0200(4) 0.7143(2) 0.0418(12) Uani 1 1 d . U . . .
 H41A H 0.186361 0.014985 0.761011 0.050 Uiso 1 1 calc R . . . .
 H41B H 0.217335 -0.059246 0.703719 0.050 Uiso 1 1 calc R . . . .
 C42 C 0.4216(4) 0.0739(4) 0.6910(2) 0.0404(12) Uani 1 1 d . U . . .
 H42A H 0.447617 -0.005016 0.680053 0.048 Uiso 1 1 calc R . . . .
 H42B H 0.423324 0.069695 0.737067 0.048 Uiso 1 1 calc R . . . .
 C43 C 0.5178(5) 0.1657(4) 0.6509(2) 0.0395(12) Uani 1 1 d . U . . .
 H43A H 0.610861 0.133408 0.647136 0.047 Uiso 1 1 calc R . . . .
 H43B H 0.496813 0.187377 0.607229 0.047 Uiso 1 1 calc R . . . .
 C44 C 0.6044(5) 0.3548(4) 0.6517(2) 0.0383(11) Uani 1 1 d . U . . .
 C45 C 0.6834(5) 0.3579(5) 0.5920(2) 0.0482(13) Uani 1 1 d . U . . .
 H45 H 0.673502 0.298964 0.567753 0.058 Uiso 1 1 calc R . . . .
 C46 C 0.7781(6) 0.4475(5) 0.5668(3) 0.0610(15) Uani 1 1 d . U . . .
 H46 H 0.832301 0.450255 0.525444 0.073 Uiso 1 1 calc R . . . .
 C47 C 0.7922(6) 0.5308(5) 0.6022(3) 0.0627(15) Uani 1 1 d . U . . .
 H47 H 0.856095 0.592246 0.585059 0.075 Uiso 1 1 calc R . . . .
 C48 C 0.7150(5) 0.5273(5) 0.6625(3) 0.0519(14) Uani 1 1 d . U . . .
 H48 H 0.726538 0.585922 0.686684 0.062 Uiso 1 1 calc R . . . .
 C49 C 0.6207(5) 0.4389(4) 0.6882(2) 0.0374(11) Uani 1 1 d . U . . .
 N1 N 0.2176(4) 0.3318(3) 0.72830(17) 0.0385(10) Uani 1 1 d . U . . .
 H1A H 0.183837 0.264856 0.720646 0.046 Uiso 1 1 calc R . . . .
 H1B H 0.308791 0.328161 0.716409 0.046 Uiso 1 1 calc R . . . .
 N2 N 0.5665(8) 0.7776(9) 0.5515(4) 0.0506(18) Uani 0.783(18) 1 d . U P A 1
 N3 N 0.6024(9) 0.8486(8) 0.5820(4) 0.0501(19) Uani 0.783(18) 1 d . U P A 1
 O1 O 0.5419(3) 0.4283(3) 0.74838(15) 0.0382(8) Uani 1 1 d . U . . .
 O2 O 0.3493(3) 0.5093(3) 0.85682(16) 0.0461(9) Uani 1 1 d . U . . .
 O3 O 0.1025(3) 0.6088(3) 0.83342(18) 0.0559(10) Uani 1 1 d . U . . .
 O4 O -0.1300(3) 0.4454(3) 0.86537(15) 0.0420(8) Uani 1 1 d . U . . .
 O5 O -0.1597(3) 0.2740(3) 0.80672(15) 0.0358(8) Uani 1 1 d . U . . .
 O6 O 0.0297(3) 0.1763(3) 0.70880(15) 0.0411(8) Uani 1 1 d . U . . .
 O7 O 0.2887(3) 0.1061(3) 0.67892(15) 0.0393(8) Uani 1 1 d . U . . .
 O8 O 0.5075(3) 0.2689(3) 0.67989(14) 0.0378(8) Uani 1 1 d . U . . .
 O9 O 0.7756(8) 0.7208(6) 0.4363(3) 0.061(2) Uani 0.5 1 d . U P . .
 F1 F 0.5952(3) -0.0675(3) 0.83186(18) 0.0914(12) Uani 1 1 d . U . . .
 F2 F 0.6554(3) -0.2611(3) 0.83840(15) 0.0732(10) Uani 1 1 d . U . . .
 F3 F 0.7630(4) -0.2196(3) 0.73756(18) 0.0988(13) Uani 1 1 d . U . . .
 F4 F 0.6994(3) -0.0278(3) 0.73084(15) 0.0683(9) Uani 1 1 d . U . . .
 F5 F 0.5458(3) -0.1709(3) 0.76102(18) 0.0851(12) Uani 1 1 d . U . . .
 F6 F 0.8092(3) -0.1164(2) 0.80846(15) 0.0636(9) Uani 1 1 d . U . . .
 P1 P 0.67662(13) -0.14432(11) 0.78487(7) 0.0392(3) Uani 1 1 d . U . . .
 Fe1 Fe 0.20143(7) 0.16868(6) 0.93203(3) 0.0345(2) Uani 1 1 d . U . . .
 H9A H 0.787480 0.785113 0.402597 0.041 Uiso 0.5 1 d R . P . .
 H9B H 0.750880 0.750713 0.471907 0.041 Uiso 0.5 1 d R . P . .
 N2A N 0.545(3) 0.808(3) 0.5941(15) 0.051(3) Uani 0.217(18) 1 d . U P A 2
 N3A N 0.590(3) 0.826(3) 0.5366(16) 0.052(3) Uani 0.217(18) 1 d . U P A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 C1 H1 1.0000 . ?
 C1 C2 1.410(7) . ?
 C1 C5 1.414(7) . ?
 C1 Fe1 2.031(5) . ?
 C2 H2 1.0000 . ?
 C2 C3 1.413(7) . ?
 C2 Fe1 2.018(5) . ?
 C3 H3 1.0000 . ?
 C3 C4 1.414(7) . ?
 C3 Fe1 2.024(5) . ?
 C4 H4 1.0000 . ?
 C4 C5 1.399(7) . ?
 C4 Fe1 2.036(5) . ?
 C5 H5 1.0000 . ?
 C5 Fe1 2.051(5) . ?
 C6 H6 1.0000 . ?
 C6 C7 1.413(6) . ?
 C6 C10 1.423(6) . ?
 C6 Fe1 2.021(5) . ?
 C7 H7 1.0000 . ?
 C7 C8 1.424(6) . ?
 C7 Fe1 2.040(5) . ?
 C8 H8 1.0000 . ?
 C8 C9 1.417(6) . ?
 C8 Fe1 2.047(5) . ?
 C9 H9 1.0000 . ?
 C9 C10 1.422(6) . ?
 C9 Fe1 2.052(4) . ?
 C10 C11 1.490(6) . ?
 C10 Fe1 2.023(4) . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 N1 1.497(5) . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C12 C13 1.489(6) . ?
 C12 N1 1.508(5) . ?
 C13 C14 1.376(6) . ?
 C13 C18 1.387(6) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.387(7) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.359(7) . ?
 C16 C17 1.374(7) . ?
 C16 N2 1.464(11) . ?
 C16 N2A 1.57(3) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.386(7) . ?
 C18 H18 0.9500 . ?
 C19 C20 1.374(7) . ?
 C19 C24 1.379(8) . ?
 C19 N3 1.430(12) . ?
 C19 N3A 1.68(3) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.392(7) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.383(7) . ?
 C22 C23 1.363(7) . ?
 C22 C25 1.501(7) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.355(7) . ?
 C24 H24 0.9500 . ?
 C25 H25A 0.9800 . ?
 C25 H25B 0.9800 . ?
 C25 H25C 0.9800 . ?
 C26 H26A 0.9900 . ?
 C26 H26B 0.9900 . ?
 C26 C27 1.490(6) . ?
 C26 O1 1.441(5) . ?
 C27 H27A 0.9900 . ?
 C27 H27B 0.9900 . ?
 C27 O2 1.427(5) . ?
 C28 H28A 0.9900 . ?
 C28 H28B 0.9900 . ?
 C28 C29 1.486(6) . ?
 C28 O2 1.401(5) . ?
 C29 H29A 0.9900 . ?
 C29 H29B 0.9900 . ?
 C29 O3 1.384(5) . ?
 C30 H30A 0.9900 . ?
 C30 H30B 0.9900 . ?
 C30 C31 1.488(7) . ?
 C30 O3 1.436(5) . ?
 C31 H31A 0.9900 . ?
 C31 H31B 0.9900 . ?
 C31 O4 1.437(5) . ?
 C32 C33 1.368(6) . ?
 C32 C37 1.399(6) . ?
 C32 O4 1.372(5) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.391(7) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.370(7) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.381(6) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.372(6) . ?
 C37 O5 1.377(5) . ?
 C38 H38A 0.9900 . ?
 C38 H38B 0.9900 . ?
 C38 C39 1.492(6) . ?
 C38 O5 1.431(5) . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 O6 1.440(5) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 C41 1.501(6) . ?
 C40 O6 1.430(5) . ?
 C41 H41A 0.9900 . ?
 C41 H41B 0.9900 . ?
 C41 O7 1.427(5) . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 C43 1.493(6) . ?
 C42 O7 1.438(5) . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C43 O8 1.431(5) . ?
 C44 C45 1.375(6) . ?
 C44 C49 1.391(6) . ?
 C44 O8 1.390(5) . ?
 C45 H45 0.9500 . ?
 C45 C46 1.395(7) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.360(7) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.379(7) . ?
 C48 H48 0.9500 . ?
 C48 C49 1.385(6) . ?
 C49 O1 1.375(5) . ?
 N1 H1A 0.9100 . ?
 N1 H1B 0.9100 . ?
 N2 N3 1.246(15) . ?
 O9 H9A 0.9261 . ?
 O9 H9B 0.8891 . ?
 F1 P1 1.560(3) . ?
 F2 P1 1.586(3) . ?
 F3 P1 1.573(3) . ?
 F4 P1 1.590(3) . ?
 F5 P1 1.573(3) . ?
 F6 P1 1.591(3) . ?
 N2A N3A 1.22(6) . ?

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 H1 126.3 . . ?
 C2 C1 C5 107.3(5) . . ?
 C2 C1 Fe1 69.1(3) . . ?
 C5 C1 H1 126.3 . . ?
 C5 C1 Fe1 70.5(3) . . ?
 Fe1 C1 H1 126.3 . . ?
 C1 C2 H2 125.8 . . ?
 C1 C2 C3 108.3(5) . . ?
 C1 C2 Fe1 70.1(3) . . ?
 C3 C2 H2 125.8 . . ?
 C3 C2 Fe1 69.8(3) . . ?
 Fe1 C2 H2 125.8 . . ?
 C2 C3 H3 126.2 . . ?
 C2 C3 C4 107.6(5) . . ?
 C2 C3 Fe1 69.3(3) . . ?
 C4 C3 H3 126.2 . . ?
 C4 C3 Fe1 70.1(3) . . ?
 Fe1 C3 H3 126.2 . . ?
 C3 C4 H4 126.0 . . ?
 C3 C4 Fe1 69.2(3) . . ?
 C5 C4 C3 108.1(5) . . ?
 C5 C4 H4 126.0 . . ?
 C5 C4 Fe1 70.6(3) . . ?
 Fe1 C4 H4 126.0 . . ?
 C1 C5 H5 125.7 . . ?
 C1 C5 Fe1 69.0(3) . . ?
 C4 C5 C1 108.6(5) . . ?
 C4 C5 H5 125.7 . . ?
 C4 C5 Fe1 69.4(3) . . ?
 Fe1 C5 H5 125.7 . . ?
 C7 C6 H6 125.7 . . ?
 C7 C6 C10 108.6(4) . . ?
 C7 C6 Fe1 70.4(3) . . ?
 C10 C6 H6 125.7 . . ?
 C10 C6 Fe1 69.5(3) . . ?
 Fe1 C6 H6 125.7 . . ?
 C6 C7 H7 126.3 . . ?
 C6 C7 C8 107.5(4) . . ?
 C6 C7 Fe1 68.9(3) . . ?
 C8 C7 H7 126.3 . . ?
 C8 C7 Fe1 69.8(3) . . ?
 Fe1 C7 H7 126.3 . . ?
 C7 C8 H8 125.8 . . ?
 C7 C8 Fe1 69.4(3) . . ?
 C9 C8 C7 108.4(4) . . ?
 C9 C8 H8 125.8 . . ?
 C9 C8 Fe1 70.0(3) . . ?
 Fe1 C8 H8 125.8 . . ?
 C8 C9 H9 126.0 . . ?
 C8 C9 C10 107.9(4) . . ?
 C8 C9 Fe1 69.6(3) . . ?
 C10 C9 H9 126.0 . . ?
 C10 C9 Fe1 68.5(3) . . ?
 Fe1 C9 H9 126.0 . . ?
 C6 C10 C11 125.8(4) . . ?
 C6 C10 Fe1 69.3(3) . . ?
 C9 C10 C6 107.6(4) . . ?
 C9 C10 C11 126.6(4) . . ?
 C9 C10 Fe1 70.7(3) . . ?
 C11 C10 Fe1 126.2(3) . . ?
 C10 C11 H11A 109.5 . . ?
 C10 C11 H11B 109.5 . . ?
 C10 C11 N1 110.5(3) . . ?
 H11A C11 H11B 108.1 . . ?
 N1 C11 H11A 109.5 . . ?
 N1 C11 H11B 109.5 . . ?
 H12A C12 H12B 107.8 . . ?
 C13 C12 H12A 109.0 . . ?
 C13 C12 H12B 109.0 . . ?
 C13 C12 N1 113.0(4) . . ?
 N1 C12 H12A 109.0 . . ?
 N1 C12 H12B 109.0 . . ?
 C14 C13 C12 120.4(5) . . ?
 C14 C13 C18 118.4(5) . . ?
 C18 C13 C12 121.2(5) . . ?
 C13 C14 H14 119.4 . . ?
 C13 C14 C15 121.1(5) . . ?
 C15 C14 H14 119.4 . . ?
 C14 C15 H15 120.1 . . ?
 C16 C15 C14 119.9(5) . . ?
 C16 C15 H15 120.1 . . ?
 C15 C16 C17 120.1(5) . . ?
 C15 C16 N2 111.6(6) . . ?
 C15 C16 N2A 151.1(13) . . ?
 C17 C16 N2 128.2(6) . . ?
 C17 C16 N2A 88.8(13) . . ?
 C16 C17 H17 119.9 . . ?
 C16 C17 C18 120.2(5) . . ?
 C18 C17 H17 119.9 . . ?
 C13 C18 C17 120.2(5) . . ?
 C13 C18 H18 119.9 . . ?
 C17 C18 H18 119.9 . . ?
 C20 C19 N3 127.8(6) . . ?
 C20 C19 N3A 89.8(13) . . ?
 C24 C19 C20 119.8(5) . . ?
 C24 C19 N3 112.3(6) . . ?
 C24 C19 N3A 149.2(13) . . ?
 C19 C20 H20 120.2 . . ?
 C19 C20 C21 119.5(5) . . ?
 C21 C20 H20 120.2 . . ?
 C20 C21 H21 119.6 . . ?
 C22 C21 C20 120.8(5) . . ?
 C22 C21 H21 119.6 . . ?
 C21 C22 C25 120.6(6) . . ?
 C23 C22 C21 117.3(5) . . ?
 C23 C22 C25 122.0(6) . . ?
 C22 C23 H23 118.3 . . ?
 C24 C23 C22 123.3(6) . . ?
 C24 C23 H23 118.3 . . ?
 C19 C24 H24 120.4 . . ?
 C23 C24 C19 119.2(6) . . ?
 C23 C24 H24 120.4 . . ?
 C22 C25 H25A 109.5 . . ?
 C22 C25 H25B 109.5 . . ?
 C22 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 H26A C26 H26B 108.2 . . ?
 C27 C26 H26A 109.7 . . ?
 C27 C26 H26B 109.7 . . ?
 O1 C26 H26A 109.7 . . ?
 O1 C26 H26B 109.7 . . ?
 O1 C26 C27 109.8(4) . . ?
 C26 C27 H27A 108.6 . . ?
 C26 C27 H27B 108.6 . . ?
 H27A C27 H27B 107.6 . . ?
 O2 C27 C26 114.7(4) . . ?
 O2 C27 H27A 108.6 . . ?
 O2 C27 H27B 108.6 . . ?
 H28A C28 H28B 108.1 . . ?
 C29 C28 H28A 109.6 . . ?
 C29 C28 H28B 109.6 . . ?
 O2 C28 H28A 109.6 . . ?
 O2 C28 H28B 109.6 . . ?
 O2 C28 C29 110.3(4) . . ?
 C28 C29 H29A 109.4 . . ?
 C28 C29 H29B 109.4 . . ?
 H29A C29 H29B 108.0 . . ?
 O3 C29 C28 111.2(4) . . ?
 O3 C29 H29A 109.4 . . ?
 O3 C29 H29B 109.4 . . ?
 H30A C30 H30B 107.5 . . ?
 C31 C30 H30A 108.6 . . ?
 C31 C30 H30B 108.6 . . ?
 O3 C30 H30A 108.5 . . ?
 O3 C30 H30B 108.5 . . ?
 O3 C30 C31 114.9(4) . . ?
 C30 C31 H31A 110.1 . . ?
 C30 C31 H31B 110.1 . . ?
 H31A C31 H31B 108.4 . . ?
 O4 C31 C30 108.2(4) . . ?
 O4 C31 H31A 110.1 . . ?
 O4 C31 H31B 110.1 . . ?
 C33 C32 C37 119.6(5) . . ?
 C33 C32 O4 124.8(4) . . ?
 O4 C32 C37 115.5(4) . . ?
 C32 C33 H33 119.8 . . ?
 C32 C33 C34 120.4(5) . . ?
 C34 C33 H33 119.8 . . ?
 C33 C34 H34 120.2 . . ?
 C35 C34 C33 119.6(5) . . ?
 C35 C34 H34 120.2 . . ?
 C34 C35 H35 119.7 . . ?
 C34 C35 C36 120.5(5) . . ?
 C36 C35 H35 119.7 . . ?
 C35 C36 H36 120.0 . . ?
 C37 C36 C35 120.0(5) . . ?
 C37 C36 H36 120.0 . . ?
 C36 C37 C32 119.8(5) . . ?
 C36 C37 O5 124.4(4) . . ?
 O5 C37 C32 115.8(4) . . ?
 H38A C38 H38B 108.5 . . ?
 C39 C38 H38A 110.2 . . ?
 C39 C38 H38B 110.2 . . ?
 O5 C38 H38A 110.2 . . ?
 O5 C38 H38B 110.2 . . ?
 O5 C38 C39 107.7(4) . . ?
 C38 C39 H39A 109.4 . . ?
 C38 C39 H39B 109.4 . . ?
 H39A C39 H39B 108.0 . . ?
 O6 C39 C38 111.2(4) . . ?
 O6 C39 H39A 109.4 . . ?
 O6 C39 H39B 109.4 . . ?
 H40A C40 H40B 108.4 . . ?
 C41 C40 H40A 110.1 . . ?
 C41 C40 H40B 110.1 . . ?
 O6 C40 H40A 110.1 . . ?
 O6 C40 H40B 110.1 . . ?
 O6 C40 C41 108.0(4) . . ?
 C40 C41 H41A 110.2 . . ?
 C40 C41 H41B 110.2 . . ?
 H41A C41 H41B 108.5 . . ?
 O7 C41 C40 107.6(4) . . ?
 O7 C41 H41A 110.2 . . ?
 O7 C41 H41B 110.2 . . ?
 H42A C42 H42B 108.4 . . ?
 C43 C42 H42A 110.0 . . ?
 C43 C42 H42B 110.0 . . ?
 O7 C42 H42A 110.0 . . ?
 O7 C42 H42B 110.0 . . ?
 O7 C42 C43 108.6(4) . . ?
 C42 C43 H43A 109.8 . . ?
 C42 C43 H43B 109.8 . . ?
 H43A C43 H43B 108.2 . . ?
 O8 C43 C42 109.5(4) . . ?
 O8 C43 H43A 109.8 . . ?
 O8 C43 H43B 109.8 . . ?
 C45 C44 C49 120.3(5) . . ?
 C45 C44 O8 123.6(4) . . ?
 O8 C44 C49 116.1(4) . . ?
 C44 C45 H45 119.9 . . ?
 C44 C45 C46 120.2(5) . . ?
 C46 C45 H45 119.9 . . ?
 C45 C46 H46 120.3 . . ?
 C47 C46 C45 119.4(5) . . ?
 C47 C46 H46 120.3 . . ?
 C46 C47 H47 119.5 . . ?
 C46 C47 C48 120.9(5) . . ?
 C48 C47 H47 119.5 . . ?
 C47 C48 H48 119.8 . . ?
 C47 C48 C49 120.4(5) . . ?
 C49 C48 H48 119.8 . . ?
 C48 C49 C44 118.8(5) . . ?
 O1 C49 C44 117.4(4) . . ?
 O1 C49 C48 123.7(4) . . ?
 C11 N1 C12 115.8(3) . . ?
 C11 N1 H1A 108.3 . . ?
 C11 N1 H1B 108.3 . . ?
 C12 N1 H1A 108.3 . . ?
 C12 N1 H1B 108.3 . . ?
 H1A N1 H1B 107.4 . . ?
 N3 N2 C16 111.1(9) . . ?
 N2 N3 C19 111.2(9) . . ?
 C49 O1 C26 115.7(4) . . ?
 C28 O2 C27 114.2(4) . . ?
 C29 O3 C30 113.6(4) . . ?
 C32 O4 C31 117.2(4) . . ?
 C37 O5 C38 115.7(3) . . ?
 C40 O6 C39 113.8(3) . . ?
 C41 O7 C42 111.7(3) . . ?
 C44 O8 C43 115.0(3) . . ?
 H9A O9 H9B 106.2 . . ?
 F1 P1 F2 91.8(2) . . ?
 F1 P1 F3 178.1(2) . . ?
 F1 P1 F4 88.8(2) . . ?
 F1 P1 F5 91.6(2) . . ?
 F1 P1 F6 88.45(19) . . ?
 F2 P1 F4 179.4(2) . . ?
 F2 P1 F6 89.91(16) . . ?
 F3 P1 F2 88.9(2) . . ?
 F3 P1 F4 90.5(2) . . ?
 F3 P1 F6 89.8(2) . . ?
 F4 P1 F6 89.81(16) . . ?
 F5 P1 F2 90.62(17) . . ?
 F5 P1 F3 90.2(2) . . ?
 F5 P1 F4 89.66(17) . . ?
 F5 P1 F6 179.5(2) . . ?
 C1 Fe1 C4 68.3(2) . . ?
 C1 Fe1 C5 40.53(19) . . ?
 C1 Fe1 C7 162.1(2) . . ?
 C1 Fe1 C8 125.8(2) . . ?
 C1 Fe1 C9 108.7(2) . . ?
 C2 Fe1 C1 40.8(2) . . ?
 C2 Fe1 C3 40.9(2) . . ?
 C2 Fe1 C4 68.5(2) . . ?
 C2 Fe1 C5 68.0(2) . . ?
 C2 Fe1 C6 120.0(2) . . ?
 C2 Fe1 C7 155.5(2) . . ?
 C2 Fe1 C8 161.7(2) . . ?
 C2 Fe1 C9 124.4(2) . . ?
 C2 Fe1 C10 106.14(19) . . ?
 C3 Fe1 C1 68.7(2) . . ?
 C3 Fe1 C4 40.75(18) . . ?
 C3 Fe1 C5 67.9(2) . . ?
 C3 Fe1 C7 120.0(2) . . ?
 C3 Fe1 C8 156.7(2) . . ?
 C3 Fe1 C9 160.25(19) . . ?
 C4 Fe1 C5 40.02(18) . . ?
 C4 Fe1 C7 107.2(2) . . ?
 C4 Fe1 C8 122.4(2) . . ?
 C4 Fe1 C9 158.17(18) . . ?
 C5 Fe1 C9 123.75(19) . . ?
 C6 Fe1 C1 156.4(2) . . ?
 C6 Fe1 C3 105.5(2) . . ?
 C6 Fe1 C4 123.1(2) . . ?
 C6 Fe1 C5 160.3(2) . . ?
 C6 Fe1 C7 40.73(18) . . ?
 C6 Fe1 C8 68.43(19) . . ?
 C6 Fe1 C9 68.60(18) . . ?
 C6 Fe1 C10 41.20(17) . . ?
 C7 Fe1 C5 125.1(2) . . ?
 C7 Fe1 C8 40.77(18) . . ?
 C7 Fe1 C9 68.53(19) . . ?
 C8 Fe1 C5 109.9(2) . . ?
 C8 Fe1 C9 40.45(17) . . ?
 C10 Fe1 C1 121.3(2) . . ?
 C10 Fe1 C3 122.45(19) . . ?
 C10 Fe1 C4 159.63(18) . . ?
 C10 Fe1 C5 158.02(19) . . ?
 C10 Fe1 C7 69.07(18) . . ?
 C10 Fe1 C8 68.65(18) . . ?
 C10 Fe1 C9 40.83(16) . . ?
 N3A N2A C16 94(3) . . ?
 N2A N3A C19 93(3) . . ?


_olex2_submission_special_instructions  'No special instructions were received'
