data_ch17705
_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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C24 H24 Fe N3, F6 P, C24 H28.24 O8'
_chemical_formula_sum              'C51 H54 F6 Fe N O8 P'
_chemical_formula_weight           1009.77
_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                     10.1921(15)
_cell_length_b                     11.4742(14)
_cell_length_c                     21.692(3)
_cell_angle_alpha                  86.353(11)
_cell_angle_beta                   85.801(11)
_cell_angle_gamma                  86.926(9)
_cell_volume                       2521.8(6)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      1140
_cell_measurement_temperature      200(2)
_cell_measurement_theta_max        17.04
_cell_measurement_theta_min        2.67
_shelx_estimated_absorpt_T_max     0.961
_shelx_estimated_absorpt_T_min     0.762
_exptl_absorpt_coefficient_mu      0.405
_exptl_absorpt_correction_T_max    0.9606
_exptl_absorpt_correction_T_min    0.7616
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_density_diffrn      1.330
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               1052
_exptl_crystal_size_max            0.71
_exptl_crystal_size_mid            0.33
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1207
_diffrn_reflns_av_unetI/netI       0.3124
_diffrn_reflns_Laue_measured_fraction_full  0.970
_diffrn_reflns_Laue_measured_fraction_max  0.970
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              14653
_diffrn_reflns_point_group_measured_fraction_full  0.970
_diffrn_reflns_point_group_measured_fraction_max  0.970
_diffrn_reflns_theta_full          25.058
_diffrn_reflns_theta_max           25.058
_diffrn_reflns_theta_min           1.781
_diffrn_ambient_temperature        199.94
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.970
_diffrn_measured_fraction_theta_max  0.970
_diffrn_measurement_device_type    'Bruker APEX2'
_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                  2769
_reflns_number_total               8685
_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           0.794
_refine_diff_density_min           -0.399
_refine_diff_density_rms           0.098
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.964
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       610
_refine_ls_number_reflns           8685
_refine_ls_number_restraints       468
_refine_ls_R_factor_all            0.2873
_refine_ls_R_factor_gt             0.1214
_refine_ls_restrained_S_all        0.978
_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)+(0.1534P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2682
_refine_ls_wR_factor_ref           0.3537
_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 C(H,H,H,H)
  groups, All N(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 0.01
3. Others
 Sof(H01L)=Sof(C01W)=Sof(H01W)=1-FVAR(1)
 Sof(H01P)=Sof(C01V)=Sof(H01V)=FVAR(1)
 Sof(H01I)=Sof(H01J)=Sof(C0AA)=Sof(H0AA)=1-FVAR(2)
 Sof(H01G)=Sof(H01H)=Sof(C01O)=FVAR(2)
 Sof(H00R)=Sof(H00E)=Sof(H00F)=Sof(O14A)=1-FVAR(3)
 Sof(O14)=Sof(H00C)=Sof(H00D)=Sof(H00V)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 N00C(H00K,H00L), C21(H21A,H21B), C00P(H00A,H00B), C00Q(H00P,H00Q), C00R(H00C,
 H00D), C00V(H00E,H00F), C00X(H00G,H00H), C00Y(H00I,H00J), C010(H01A,H01B),
 C015(H01C,H01D), C018(H01M,H01N), C01G(H01G,H01H), C01G(H01I,H01J)
4.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00Z(H00Z), C012(H012), C013(H013), C014(H014),
 C017(H017), C019(H019), C01A(H01E), C01C(H01F), C01M(H01R), C01S(H01S),
 C01U(H01U), C01R(H01X), C01J(H01Y), C01H(H01K), C01K(H01Z), C01N(H01),
 C01L(H1AA), C01I(H2AA), C01O(H01O), C01P(H01P), C01P(H01L), C01Q(H01Q),
 C01T(H01T), C01V(H01V), C01W(H01W), C0AA(H0AA)
4.c Fitted hexagon refined as free rotating group:
 C01F(C01M,C01S,C01U,C01R,C01J), C01K(C01E,C01N,C01L,C01D,C01I)
;
_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
 Fe01 Fe 0.67281(15) 0.14713(13) 0.93181(7) 0.0476(6) Uani 1 1 d . U . . .
 P002 P -0.1216(4) 0.1747(3) 0.2148(2) 0.0833(12) Uani 1 1 d . U . . .
 O10 O 0.3179(6) 0.4237(6) 0.8764(3) 0.0523(18) Uani 1 1 d . U . . .
 O11 O 0.2773(6) 0.2440(6) 0.8180(3) 0.0552(18) Uani 1 1 d . U . . .
 O14 O 0.8050(7) 0.4854(7) 0.8737(5) 0.046(2) Uani 0.878(15) 1 d . U P A 1
 O12 O 0.9562(7) 0.3981(6) 0.7621(4) 0.0592(19) Uani 1 1 d . U . . .
 F007 F -0.2611(6) 0.1439(5) 0.1949(4) 0.093(2) Uani 1 1 d . U . . .
 O008 O 0.5398(7) 0.5740(6) 0.8474(3) 0.064(2) Uani 1 1 d . U . . .
 O009 O 0.4225(7) 0.1647(6) 0.7067(4) 0.073(2) Uani 1 1 d . U . . .
 O13 O 0.9057(8) 0.2205(7) 0.7013(4) 0.081(2) Uani 1 1 d . U . . .
 O15 O 0.6891(8) 0.0810(7) 0.6878(4) 0.083(2) Uani 1 1 d . U . . .
 N00C N 0.6239(9) 0.3039(7) 0.7459(4) 0.057(2) Uani 1 1 d . U . . .
 H00K H 0.560871 0.257475 0.734937 0.068 Uiso 1 1 calc R . . . .
 H00L H 0.703319 0.272302 0.731660 0.068 Uiso 1 1 calc R . . . .
 F00D F -0.1067(8) 0.2691(6) 0.1586(4) 0.115(3) Uani 1 1 d . U . . .
 F8 F -0.0601(7) 0.0731(6) 0.1764(5) 0.127(3) Uani 1 1 d . U . . .
 F00F F 0.0165(8) 0.2054(6) 0.2342(4) 0.123(3) Uani 1 1 d . U . . .
 C00G C 0.2445(10) 0.3407(10) 0.9104(5) 0.053(2) Uani 1 1 d . U . . .
 C21 C 0.3291(10) 0.5341(8) 0.9044(5) 0.055(3) Uani 1 1 d . U . . .
 H21A H 0.376194 0.521360 0.942748 0.066 Uiso 1 1 calc R . . . .
 H21B H 0.240418 0.569890 0.915101 0.066 Uiso 1 1 calc R . . . .
 F00I F -0.1908(8) 0.2748(6) 0.2539(4) 0.116(3) Uani 1 1 d . U . . .
 F00J F -0.1424(9) 0.0824(7) 0.2719(4) 0.129(3) Uani 1 1 d . U . . .
 C22 C 0.2248(10) 0.2417(9) 0.8780(6) 0.051(2) Uani 1 1 d . U . . .
 C20 C 0.6640(10) 0.1833(9) 0.8406(5) 0.048(2) Uani 1 1 d . U . . .
 C00M C 0.1540(10) 0.1518(10) 0.9079(5) 0.060(3) Uani 1 1 d . U . . .
 H00M H 0.142016 0.082674 0.887501 0.071 Uiso 1 1 calc R . . . .
 C00N C 0.6128(11) 0.1151(10) 1.0224(5) 0.058(3) Uani 1 1 d . U . . .
 H00N H 0.589029 0.042260 1.042210 0.070 Uiso 1 1 calc R . . . .
 C00O C 0.1900(10) 0.3491(10) 0.9700(5) 0.055(3) Uani 1 1 d . U . . .
 H00O H 0.202146 0.416715 0.991586 0.066 Uiso 1 1 calc R . . . .
 C00P C 0.4026(10) 0.6115(9) 0.8591(5) 0.057(3) Uani 1 1 d . U . . .
 H00A H 0.359439 0.615744 0.819561 0.068 Uiso 1 1 calc R . . . .
 H00B H 0.398043 0.691229 0.874381 0.068 Uiso 1 1 calc R . . . .
 C00Q C 0.6199(10) 0.3009(8) 0.8134(4) 0.048(2) Uani 1 1 d . U . . .
 H00P H 0.528884 0.320705 0.829912 0.058 Uiso 1 1 calc R . . . .
 H00Q H 0.677524 0.360674 0.825992 0.058 Uiso 1 1 calc R . . . .
 C00R C 0.7647(10) 0.6056(9) 0.8593(5) 0.057(2) Uani 1 1 d . U . . .
 H00C H 0.773446 0.622745 0.813950 0.068 Uiso 0.878(15) 1 calc R . P A 1
 H00D H 0.822195 0.657592 0.878668 0.068 Uiso 0.878(15) 1 calc R . P A 1
 H00R H 0.830658 0.657817 0.866260 0.068 Uiso 0.122(15) 1 calc R . P A 2
 C00S C 0.6653(11) 0.0007(10) 0.8852(5) 0.061(3) Uani 1 1 d . U . . .
 H00S H 0.637459 -0.072680 0.902585 0.074 Uiso 1 1 calc R . . . .
 C00T C 0.5827(11) 0.0904(9) 0.8599(5) 0.052(3) Uani 1 1 d . U . . .
 H00T H 0.490457 0.088700 0.856441 0.063 Uiso 1 1 calc R . . . .
 C00U C 0.5277(12) 0.1951(9) 0.9941(5) 0.061(3) Uani 1 1 d . U . . .
 H00U H 0.436750 0.185509 0.990095 0.073 Uiso 1 1 calc R . . . .
 C00V C 0.9406(10) 0.4655(9) 0.8643(5) 0.055(2) Uani 1 1 d . U . . .
 H00V H 0.992734 0.440623 0.897681 0.066 Uiso 0.878(15) 1 calc R . P A 1
 H00E H 0.969625 0.518313 0.894424 0.066 Uiso 0.122(15) 1 calc R . P A 2
 H00F H 0.942917 0.382989 0.880748 0.066 Uiso 0.122(15) 1 calc R . P A 2
 C00W C 1.0000(12) 0.4006(11) 0.7033(6) 0.068(3) Uani 1 1 d . U . . .
 C00X C 1.0004(11) 0.4843(9) 0.8008(5) 0.057(3) Uani 1 1 d . U . . .
 H00G H 0.974960 0.563819 0.783977 0.069 Uiso 1 1 calc R . . . .
 H00H H 1.097632 0.477445 0.801194 0.069 Uiso 1 1 calc R . . . .
 C00Y C 0.2334(11) 0.1575(10) 0.7792(5) 0.066(3) Uani 1 1 d . U . . .
 H00I H 0.135911 0.158932 0.781669 0.079 Uiso 1 1 calc R . . . .
 H00J H 0.266417 0.078391 0.793513 0.079 Uiso 1 1 calc R . . . .
 C00Z C 0.7947(10) 0.1490(9) 0.8533(5) 0.054(3) Uani 1 1 d . U . . .
 H00Z H 0.869499 0.194874 0.844705 0.065 Uiso 1 1 calc R . . . .
 C010 C 0.2838(11) 0.1845(10) 0.7154(5) 0.068(3) Uani 1 1 d . U . . .
 H01A H 0.240610 0.135719 0.687566 0.082 Uiso 1 1 calc R . . . .
 H01B H 0.260587 0.267449 0.703723 0.082 Uiso 1 1 calc R . . . .
 N2 N 0.4147(12) 0.3254(9) 0.4520(5) 0.092(3) Uani 1 1 d . U . . .
 C012 C 0.5969(12) 0.2922(10) 0.9724(5) 0.063(3) Uani 1 1 d . U . . .
 H012 H 0.562014 0.361810 0.952270 0.075 Uiso 1 1 calc R . . . .
 C013 C 0.1177(11) 0.2596(10) 0.9986(6) 0.063(3) Uani 1 1 d . U . . .
 H013 H 0.080000 0.265466 1.039746 0.076 Uiso 1 1 calc R . . . .
 C014 C 0.7947(11) 0.0363(10) 0.8807(5) 0.058(3) Uani 1 1 d . U . . .
 H014 H 0.869519 -0.008738 0.894015 0.070 Uiso 1 1 calc R . . . .
 C015 C 0.6248(11) 0.6281(10) 0.8830(6) 0.069(3) Uani 1 1 d . U . . .
 H01C H 0.612866 0.597629 0.926689 0.082 Uiso 1 1 calc R . . . .
 H01D H 0.603349 0.713354 0.881464 0.082 Uiso 1 1 calc R . . . .
 N1 N 0.5352(12) 0.3310(10) 0.4645(5) 0.094(3) Uani 1 1 d . U . . .
 C017 C 0.7388(11) 0.1571(10) 1.0176(5) 0.061(3) Uani 1 1 d . U . . .
 H017 H 0.815502 0.118008 1.032859 0.073 Uiso 1 1 calc R . . . .
 C018 C 0.6040(12) 0.4211(9) 0.7140(5) 0.064(3) Uani 1 1 d . U . . .
 H01M H 0.525179 0.462142 0.733429 0.077 Uiso 1 1 calc R . . . .
 H01N H 0.681134 0.467976 0.718412 0.077 Uiso 1 1 calc R . . . .
 C019 C 0.7321(11) 0.2667(10) 0.9864(5) 0.062(3) Uani 1 1 d . U . . .
 H019 H 0.803558 0.315864 0.976102 0.074 Uiso 1 1 calc R . . . .
 C01A C 1.0688(13) 0.4876(13) 0.6734(6) 0.088(3) Uani 1 1 d . U . . .
 H01E H 1.087298 0.551914 0.696347 0.106 Uiso 1 1 calc R . . . .
 C01B C 0.9755(13) 0.3031(13) 0.6695(7) 0.078(3) Uani 1 1 d . U . . .
 C01C C 0.1014(11) 0.1645(10) 0.9675(6) 0.067(3) Uani 1 1 d . U . . .
 H01F H 0.051647 0.103444 0.987459 0.080 Uiso 1 1 calc R . . . .
 C01F C 0.3986(10) 0.2989(7) 0.3911(3) 0.084(3) Uani 1 1 d . U . . .
 C01M C 0.4993(8) 0.2741(7) 0.3464(5) 0.090(3) Uani 1 1 d G U . . .
 H01R H 0.588543 0.280468 0.355226 0.108 Uiso 1 1 calc R . . . .
 C01S C 0.4696(10) 0.2400(7) 0.2889(4) 0.104(4) Uani 1 1 d G U . . .
 H01S H 0.538519 0.223065 0.258384 0.125 Uiso 1 1 calc R . . . .
 C01U C 0.3391(11) 0.2308(7) 0.2760(3) 0.110(4) Uani 1 1 d G U . . .
 H01U H 0.318821 0.207446 0.236691 0.132 Uiso 1 1 calc R . . . .
 C01R C 0.2383(8) 0.2556(7) 0.3206(5) 0.108(4) Uani 1 1 d G U . . .
 H01X H 0.149145 0.249231 0.311841 0.129 Uiso 1 1 calc R . . . .
 C01J C 0.2681(9) 0.2897(7) 0.3782(4) 0.093(3) Uani 1 1 d G U . . .
 H01Y H 0.199166 0.306635 0.408684 0.112 Uiso 1 1 calc R . . . .
 C01G C 0.4635(12) 0.0521(11) 0.6914(6) 0.082(3) Uani 1 1 d . U . . .
 H01G H 0.396012 0.019906 0.667599 0.098 Uiso 0.760(19) 1 calc R . P B 1
 H01H H 0.471637 0.001887 0.729876 0.098 Uiso 0.760(19) 1 calc R . P B 1
 H01I H 0.458026 0.047148 0.646260 0.098 Uiso 0.240(19) 1 calc R . P B 2
 H01J H 0.400903 -0.002852 0.712574 0.098 Uiso 0.240(19) 1 calc R . P B 2
 C01H C 1.1143(15) 0.4890(15) 0.6107(7) 0.108(4) Uani 1 1 d . U . . .
 H01K H 1.161071 0.551870 0.590712 0.130 Uiso 1 1 calc R . . . .
 C01K C 0.4584(8) 0.4060(7) 0.6304(3) 0.077(3) Uani 1 1 d . U . . .
 H01Z H 0.386167 0.419482 0.659715 0.092 Uiso 1 1 calc R . . . .
 C01E C 0.5866(9) 0.4100(7) 0.6478(3) 0.073(3) Uani 1 1 d G U . . .
 C01N C 0.6924(7) 0.3902(7) 0.6049(4) 0.081(3) Uani 1 1 d G U . . .
 H01 H 0.779980 0.392967 0.616826 0.097 Uiso 1 1 calc R . . . .
 C01L C 0.6700(8) 0.3665(7) 0.5447(3) 0.085(3) Uani 1 1 d G U . . .
 H1AA H 0.742238 0.352988 0.515345 0.102 Uiso 1 1 calc R . . . .
 C01D C 0.5418(9) 0.3625(7) 0.5272(3) 0.083(3) Uani 1 1 d G U . . .
 C01I C 0.4360(7) 0.3822(7) 0.5701(4) 0.085(3) Uani 1 1 d G U . . .
 H2AA H 0.348424 0.379502 0.558232 0.101 Uiso 1 1 calc R . . . .
 C01O C 0.5873(16) 0.0490(14) 0.6555(10) 0.081(4) Uani 0.760(19) 1 d . U P B 1
 H01O H 0.597753 0.027050 0.613829 0.097 Uiso 1 1 calc R . . . .
 C01P C 0.9095(14) 0.1045(12) 0.6779(7) 0.094(3) Uani 1 1 d . U . . .
 H01P H 0.985159 0.053124 0.681386 0.113 Uiso 0.56(2) 1 calc R . P B 1
 H01L H 0.970843 0.081410 0.645339 0.113 Uiso 0.44(2) 1 calc R . P B 2
 C01Q C 1.0197(14) 0.3011(15) 0.6110(7) 0.101(4) Uani 1 1 d . U . . .
 H01Q H 1.005279 0.234092 0.589350 0.121 Uiso 1 1 calc R . . . .
 C01T C 1.0856(15) 0.3903(15) 0.5797(7) 0.109(4) Uani 1 1 d . U . . .
 H01T H 1.111852 0.385473 0.537007 0.131 Uiso 1 1 calc R . . . .
 C01V C 0.807(2) 0.072(2) 0.6521(16) 0.083(4) Uani 0.56(2) 1 d . U P B 1
 H01V H 0.812715 0.044801 0.611597 0.099 Uiso 0.56(2) 1 calc R . P B 1
 C01W C 0.833(3) 0.042(3) 0.701(2) 0.083(4) Uani 0.44(2) 1 d . U P B 2
 H01W H 0.855747 -0.026068 0.726489 0.100 Uiso 0.44(2) 1 calc R . P B 2
 C0AA C 0.616(5) 0.007(5) 0.709(3) 0.082(4) Uani 0.240(19) 1 d . U P B 2
 H0AA H 0.639744 -0.063504 0.731636 0.099 Uiso 0.240(19) 1 calc R . P B 2
 O14A O 0.793(6) 0.514(5) 0.829(4) 0.052(4) Uani 0.122(15) 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
 Fe01 C20 2.003(10) . ?
 Fe01 C00N 2.032(11) . ?
 Fe01 C00S 2.023(11) . ?
 Fe01 C00T 2.026(11) . ?
 Fe01 C00U 2.008(11) . ?
 Fe01 C00Z 2.032(10) . ?
 Fe01 C012 2.023(11) . ?
 Fe01 C014 2.049(11) . ?
 Fe01 C017 2.036(11) . ?
 Fe01 C019 2.012(11) . ?
 P002 F007 1.580(7) . ?
 P002 F00D 1.583(8) . ?
 P002 F8 1.554(8) . ?
 P002 F00F 1.563(7) . ?
 P002 F00I 1.576(8) . ?
 P002 F00J 1.588(8) . ?
 O10 C00G 1.385(12) . ?
 O10 C21 1.452(10) . ?
 O11 C22 1.370(12) . ?
 O11 C00Y 1.450(11) . ?
 O14 C00R 1.439(12) . ?
 O14 C00V 1.391(11) . ?
 O12 C00W 1.321(13) . ?
 O12 C00X 1.447(11) . ?
 O008 C00P 1.450(11) . ?
 O008 C015 1.395(12) . ?
 O009 C010 1.420(12) . ?
 O009 C01G 1.389(12) . ?
 O13 C01B 1.340(14) . ?
 O13 C01P 1.452(14) . ?
 O15 C01O 1.372(18) . ?
 O15 C01V 1.38(2) . ?
 O15 C01W 1.55(3) . ?
 O15 C0AA 1.21(6) . ?
 N00C C00Q 1.460(11) . ?
 N00C C018 1.482(12) . ?
 C00G C22 1.404(14) . ?
 C00G C00O 1.376(14) . ?
 C21 C00P 1.472(13) . ?
 C22 C00M 1.390(14) . ?
 C20 C00Q 1.499(13) . ?
 C20 C00T 1.409(13) . ?
 C20 C00Z 1.411(13) . ?
 C00M C01C 1.376(14) . ?
 C00N C00U 1.375(14) . ?
 C00N C017 1.391(14) . ?
 C00O C013 1.384(14) . ?
 C00R C015 1.495(13) . ?
 C00R O14A 1.28(6) . ?
 C00S C00T 1.403(14) . ?
 C00S C014 1.396(14) . ?
 C00U C012 1.389(14) . ?
 C00V C00X 1.472(13) . ?
 C00V O14A 1.78(6) . ?
 C00W C01A 1.355(16) . ?
 C00W C01B 1.418(17) . ?
 C00Y C010 1.461(14) . ?
 C00Z C014 1.388(13) . ?
 N2 N1 1.283(14) . ?
 N2 C01F 1.398(12) . ?
 C012 C019 1.444(14) . ?
 C013 C01C 1.343(14) . ?
 N1 C01D 1.437(12) . ?
 C017 C019 1.391(14) . ?
 C018 C01E 1.474(11) . ?
 C01A C01H 1.403(16) . ?
 C01B C01Q 1.316(16) . ?
 C01F C01M 1.3900 . ?
 C01F C01J 1.3900 . ?
 C01M C01S 1.3900 . ?
 C01S C01U 1.3900 . ?
 C01U C01R 1.3900 . ?
 C01R C01J 1.3900 . ?
 C01G C01O 1.433(18) . ?
 C01G C0AA 1.67(6) . ?
 C01H C01T 1.408(19) . ?
 C01K C01E 1.3900 . ?
 C01K C01I 1.3900 . ?
 C01E C01N 1.3900 . ?
 C01N C01L 1.3900 . ?
 C01L C01D 1.3900 . ?
 C01D C01I 1.3900 . ?
 C01P C01V 1.30(3) . ?
 C01P C01W 1.16(3) . ?
 C01Q C01T 1.370(19) . ?

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
 C20 Fe01 C00N 160.0(4) . . ?
 C20 Fe01 C00S 68.0(4) . . ?
 C20 Fe01 C00T 40.9(4) . . ?
 C20 Fe01 C00U 122.8(4) . . ?
 C20 Fe01 C00Z 40.9(4) . . ?
 C20 Fe01 C012 105.5(4) . . ?
 C20 Fe01 C014 67.9(4) . . ?
 C20 Fe01 C017 157.0(4) . . ?
 C20 Fe01 C019 120.7(4) . . ?
 C00N Fe01 C00Z 158.5(4) . . ?
 C00N Fe01 C014 124.5(4) . . ?
 C00N Fe01 C017 40.0(4) . . ?
 C00S Fe01 C00N 110.2(4) . . ?
 C00S Fe01 C00T 40.6(4) . . ?
 C00S Fe01 C00Z 67.4(4) . . ?
 C00S Fe01 C012 155.1(5) . . ?
 C00S Fe01 C014 40.1(4) . . ?
 C00S Fe01 C017 126.6(4) . . ?
 C00T Fe01 C00N 124.5(4) . . ?
 C00T Fe01 C00Z 68.7(4) . . ?
 C00T Fe01 C014 68.2(4) . . ?
 C00T Fe01 C017 161.6(4) . . ?
 C00U Fe01 C00N 39.8(4) . . ?
 C00U Fe01 C00S 121.5(5) . . ?
 C00U Fe01 C00T 105.9(5) . . ?
 C00U Fe01 C00Z 160.3(4) . . ?
 C00U Fe01 C012 40.3(4) . . ?
 C00U Fe01 C014 157.6(4) . . ?
 C00U Fe01 C017 68.0(4) . . ?
 C00U Fe01 C019 68.8(5) . . ?
 C00Z Fe01 C014 39.8(4) . . ?
 C00Z Fe01 C017 122.9(4) . . ?
 C012 Fe01 C00N 67.3(4) . . ?
 C012 Fe01 C00T 118.8(4) . . ?
 C012 Fe01 C00Z 124.3(5) . . ?
 C012 Fe01 C014 161.7(5) . . ?
 C012 Fe01 C017 68.6(4) . . ?
 C017 Fe01 C014 110.4(4) . . ?
 C019 Fe01 C00N 67.4(5) . . ?
 C019 Fe01 C00S 162.2(5) . . ?
 C019 Fe01 C00T 155.8(4) . . ?
 C019 Fe01 C00Z 107.9(5) . . ?
 C019 Fe01 C012 41.9(4) . . ?
 C019 Fe01 C014 125.4(5) . . ?
 C019 Fe01 C017 40.2(4) . . ?
 F007 P002 F00D 90.9(4) . . ?
 F007 P002 F00J 87.6(4) . . ?
 F00D P002 F00J 177.6(5) . . ?
 F8 P002 F007 88.2(4) . . ?
 F8 P002 F00D 93.7(5) . . ?
 F8 P002 F00F 91.7(5) . . ?
 F8 P002 F00I 177.1(5) . . ?
 F8 P002 F00J 88.1(5) . . ?
 F00F P002 F007 179.8(6) . . ?
 F00F P002 F00D 88.9(4) . . ?
 F00F P002 F00I 91.0(5) . . ?
 F00F P002 F00J 92.6(5) . . ?
 F00I P002 F007 89.1(4) . . ?
 F00I P002 F00D 87.4(4) . . ?
 F00I P002 F00J 90.8(5) . . ?
 C00G O10 C21 116.8(8) . . ?
 C22 O11 C00Y 116.7(9) . . ?
 C00V O14 C00R 112.0(8) . . ?
 C00W O12 C00X 118.5(10) . . ?
 C015 O008 C00P 113.5(8) . . ?
 C01G O009 C010 114.7(9) . . ?
 C01B O13 C01P 118.7(11) . . ?
 C01O O15 C01V 110.6(16) . . ?
 C0AA O15 C01W 109(3) . . ?
 C00Q N00C C018 115.9(8) . . ?
 O10 C00G C22 113.9(10) . . ?
 C00O C00G O10 126.2(11) . . ?
 C00O C00G C22 119.8(11) . . ?
 O10 C21 C00P 107.7(8) . . ?
 O11 C22 C00G 115.6(11) . . ?
 O11 C22 C00M 125.5(10) . . ?
 C00M C22 C00G 118.9(11) . . ?
 C00Q C20 Fe01 123.1(7) . . ?
 C00T C20 Fe01 70.4(6) . . ?
 C00T C20 C00Q 126.3(9) . . ?
 C00T C20 C00Z 108.6(9) . . ?
 C00Z C20 Fe01 70.7(6) . . ?
 C00Z C20 C00Q 125.1(9) . . ?
 C01C C00M C22 119.0(11) . . ?
 C00U C00N Fe01 69.2(7) . . ?
 C00U C00N C017 109.7(11) . . ?
 C017 C00N Fe01 70.2(7) . . ?
 C00G C00O C013 120.4(11) . . ?
 O008 C00P C21 113.8(8) . . ?
 N00C C00Q C20 111.9(8) . . ?
 O14 C00R C015 109.8(9) . . ?
 O14A C00R C015 118(3) . . ?
 C00T C00S Fe01 69.8(6) . . ?
 C014 C00S Fe01 71.0(7) . . ?
 C014 C00S C00T 109.4(10) . . ?
 C20 C00T Fe01 68.6(6) . . ?
 C00S C00T Fe01 69.6(7) . . ?
 C00S C00T C20 106.3(10) . . ?
 C00N C00U Fe01 71.0(7) . . ?
 C00N C00U C012 108.6(11) . . ?
 C012 C00U Fe01 70.4(7) . . ?
 O14 C00V C00X 117.7(10) . . ?
 C00X C00V O14A 83(2) . . ?
 O12 C00W C01A 124.9(13) . . ?
 O12 C00W C01B 117.1(13) . . ?
 C01A C00W C01B 117.9(14) . . ?
 O12 C00X C00V 109.5(9) . . ?
 O11 C00Y C010 108.6(10) . . ?
 C20 C00Z Fe01 68.4(6) . . ?
 C014 C00Z Fe01 70.8(6) . . ?
 C014 C00Z C20 107.9(10) . . ?
 O009 C010 C00Y 112.7(10) . . ?
 N1 N2 C01F 114.2(12) . . ?
 C00U C012 Fe01 69.2(6) . . ?
 C00U C012 C019 106.6(10) . . ?
 C019 C012 Fe01 68.6(6) . . ?
 C01C C013 C00O 119.1(12) . . ?
 C00S C014 Fe01 68.9(6) . . ?
 C00Z C014 Fe01 69.5(6) . . ?
 C00Z C014 C00S 107.9(10) . . ?
 O008 C015 C00R 110.5(9) . . ?
 N2 N1 C01D 110.2(11) . . ?
 C00N C017 Fe01 69.8(7) . . ?
 C00N C017 C019 107.5(11) . . ?
 C019 C017 Fe01 69.0(6) . . ?
 C01E C018 N00C 110.3(8) . . ?
 C012 C019 Fe01 69.5(6) . . ?
 C017 C019 Fe01 70.9(7) . . ?
 C017 C019 C012 107.6(10) . . ?
 C00W C01A C01H 124.2(15) . . ?
 O13 C01B C00W 115.2(12) . . ?
 C01Q C01B O13 125.8(15) . . ?
 C01Q C01B C00W 119.0(16) . . ?
 C013 C01C C00M 122.7(12) . . ?
 C01M C01F N2 125.9(9) . . ?
 C01M C01F C01J 120.0 . . ?
 C01J C01F N2 114.0(9) . . ?
 C01S C01M C01F 120.0 . . ?
 C01M C01S C01U 120.0 . . ?
 C01S C01U C01R 120.0 . . ?
 C01U C01R C01J 120.0 . . ?
 C01R C01J C01F 120.0 . . ?
 O009 C01G C01O 112.3(11) . . ?
 O009 C01G C0AA 116(2) . . ?
 C01A C01H C01T 115.0(16) . . ?
 C01E C01K C01I 120.0 . . ?
 C01K C01E C018 117.2(8) . . ?
 C01N C01E C018 122.3(8) . . ?
 C01N C01E C01K 120.0 . . ?
 C01E C01N C01L 120.0 . . ?
 C01D C01L C01N 120.0 . . ?
 C01L C01D N1 113.3(8) . . ?
 C01L C01D C01I 120.0 . . ?
 C01I C01D N1 126.7(8) . . ?
 C01D C01I C01K 120.0 . . ?
 O15 C01O C01G 112.7(16) . . ?
 C01V C01P O13 118.6(15) . . ?
 C01W C01P O13 115.8(19) . . ?
 C01B C01Q C01T 123.6(17) . . ?
 C01Q C01T C01H 120.2(16) . . ?
 C01P C01V O15 115(2) . . ?
 C01P C01W O15 113(3) . . ?
 O15 C0AA C01G 107(5) . . ?
 C00R O14A C00V 99(4) . . ?

_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 -0.776 0.000 0.500 304.3 46.5 ?


_olex2_submission_special_instructions  'No special instructions were received'
