#------------------------------------------------------------------------------
#$Date: 2019-10-28 10:04:09 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/47/4514701.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4514701
loop_
_publ_author_name
'Schild, Dirk J.'
'Peters, Jonas C.'
_publ_section_title
;
 Light Enhanced Fe-Mediated Nitrogen Fixation: Mechanistic Insights
 Regarding H₂ Elimination, HER, and NH₃ Generation.
;
_journal_issue                   5
_journal_name_full               'ACS catalysis'
_journal_page_first              4286
_journal_page_last               4295
_journal_paper_doi               10.1021/acscatal.9b00523
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety
'2(C30 H41 Fe N4 P3), 2(C32 H12 B F24), 0.5(C10)'
_chemical_formula_sum            'C129 H106 B2 F48 Fe2 N8 P6'
_chemical_formula_weight         2999.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.904(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.4451(18)
_cell_length_b                   12.1053(6)
_cell_length_c                   25.482(2)
_cell_measurement_reflns_used    9677
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.974
_cell_measurement_theta_min      0.595
_cell_volume                     6774.7(8)
_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)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            86754
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.656
_diffrn_reflns_theta_min         2.943
_exptl_absorpt_coefficient_mu    3.434
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1244 before'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.192
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.118
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         14524
_refine_ls_number_restraints     800
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0967
_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)+(0.1468P)²+26.6461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2546
_refine_ls_wR_factor_ref         0.2736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11713
_reflns_number_total             14524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs9b00523_si_002.cif
_cod_data_source_block           mkt_a
_cod_original_cell_volume        6774.6(9)
_cod_database_code               4514701
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_max   0.820
_shelx_estimated_absorpt_t_min   0.442
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: C1(0.5) C2(0.5) C4(0.5) C7(0.5)
4.a Ternary CH refined with riding coordinates:
 C01P(H01P), C01Z(H01Z), C02A(H02J), C02J(H02S)
4.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00Q(H00Q), C00X(H00X), C00Y(H00Y), C013(H013),
 C014(H014), C019(H019), C01E(H01E), C01I(H01I), C01K(H01K), C01N(H01N),
 C01O(H01O), C01Q(H01Q), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V),
 C01W(H01W), C020(H020), C023(H023), C026(H026), C028(H028), C02B(H02K),
 C02I(H02R)
4.c Idealised Me refined as rotating group:
 C01C(H01A,H01B,H01C), C01X(H01D,H01F,H01G), C021(H02A,H02B,H02C), C025(H02D,
 H02E,H02F), C029(H02G,H02H,H02I), C02D(H02L,H02M,H02N), C02G(H02O,H02P,H02Q),
 C02K(H02T,H02U,H02V)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.67042(3) -0.17640(6) 0.98475(3) 0.0257(2) Uani 1 1 d . U . . .
P002 P 0.68389(6) -0.15825(10) 0.90042(4) 0.0302(3) Uani 1 1 d . U . . .
P003 P 0.75928(5) -0.25838(9) 1.00003(4) 0.0254(2) Uani 1 1 d . U . . .
P004 P 0.69337(6) -0.12176(10) 1.07029(4) 0.0322(3) Uani 1 1 d . U . . .
F21 F 0.4479(2) -0.1158(3) 0.75373(18) 0.0665(11) Uani 1 1 d . U . . .
F14 F 0.5414(2) 0.3492(4) 0.99258(13) 0.0719(14) Uani 1 1 d . U . . .
F3 F 0.38220(16) 0.3312(3) 0.54281(13) 0.0499(8) Uani 1 1 d . U . . .
F13 F 0.5614(2) 0.2143(3) 0.94523(14) 0.0606(11) Uani 1 1 d . U . . .
F1 F 0.4580(2) 0.3814(5) 0.51097(16) 0.0814(15) Uani 1 1 d . U . . .
F18 F 0.4539(2) 0.6995(3) 0.8895(2) 0.0755(13) Uani 1 1 d . U . . .
F16 F 0.37814(19) 0.5940(4) 0.88968(18) 0.0661(11) Uani 1 1 d . U . . .
F6 F 0.5444(3) 0.7392(4) 0.6991(2) 0.104(2) Uani 1 1 d . U . . .
F2 F 0.3871(3) 0.4970(4) 0.51772(19) 0.0944(18) Uani 1 1 d . U . . .
F15 F 0.62029(19) 0.3520(5) 0.95896(18) 0.0793(14) Uani 1 1 d . U . . .
F24 F 0.2414(2) 0.2209(6) 0.65809(18) 0.100(2) Uani 1 1 d . U . . .
F17 F 0.3963(3) 0.6591(5) 0.81507(16) 0.103(2) Uani 1 1 d . U . . .
F23 F 0.26498(18) 0.3590(6) 0.7100(2) 0.0878(15) Uani 1 1 d . U . . .
F22 F 0.23160(18) 0.2098(7) 0.7395(2) 0.113(3) Uani 1 1 d . U . . .
C00K C 0.4645(2) 0.4749(4) 0.80668(18) 0.0286(9) Uani 1 1 d . U . . .
H00K H 0.442753 0.510489 0.775260 0.034 Uiso 1 1 calc R . . . .
C00L C 0.5608(2) 0.2561(4) 0.74153(16) 0.0241(8) Uani 1 1 d . U . . .
C00M C 0.4552(2) 0.4473(4) 0.59710(18) 0.0307(9) Uani 1 1 d . U . . .
C00N C 0.4553(2) 0.3787(4) 0.64137(17) 0.0249(8) Uani 1 1 d . U . . .
H00N H 0.432350 0.312288 0.636457 0.030 Uiso 1 1 calc R . . . .
C00O C 0.49957(19) 0.3809(3) 0.80127(16) 0.0222(8) Uani 1 1 d . U . . .
C00P C 0.8015(2) -0.2107(4) 0.95033(17) 0.0262(8) Uani 1 1 d . U . . .
C00Q C 0.8646(2) -0.2187(4) 0.9555(2) 0.0361(10) Uani 1 1 d . U . . .
H00Q H 0.889033 -0.248278 0.987300 0.043 Uiso 1 1 calc R . . . .
C00R C 0.5211(3) 0.5728(4) 0.6528(2) 0.0434(12) Uani 1 1 d . U . . .
C00S C 0.5269(2) 0.3780(4) 0.89950(17) 0.0255(8) Uani 1 1 d . U . . .
C00T C 0.4884(2) 0.4052(3) 0.69281(17) 0.0237(8) Uani 1 1 d . U . . .
C00U C 0.4213(3) 0.4164(5) 0.5427(2) 0.0423(12) Uani 1 1 d . U . . .
C00V C 0.4605(2) 0.5177(4) 0.85686(19) 0.0318(10) Uani 1 1 d . U . . .
C00X C 0.3398(3) 0.0913(5) 0.7400(2) 0.0444(12) Uani 1 1 d . U . . .
H00X H 0.306211 0.042812 0.738613 0.053 Uiso 1 1 calc R . . . .
C00Y C 0.53011(19) 0.3343(3) 0.84947(17) 0.0228(8) Uani 1 1 d . U . . .
H00Y H 0.554119 0.270118 0.848155 0.027 Uiso 1 1 calc R . . . .
C011 C 0.7718(3) -0.1647(4) 1.09879(19) 0.0377(11) Uani 1 1 d . U . . .
C012 C 0.5618(3) 0.3232(5) 0.94909(19) 0.0376(11) Uani 1 1 d . U . . .
C013 C 0.7939(3) -0.5782(4) 0.9600(2) 0.0429(12) Uani 1 1 d . U . . .
H013 H 0.811857 -0.615001 0.934232 0.051 Uiso 1 1 calc R . . . .
C014 C 0.5627(3) 0.1640(4) 0.7088(2) 0.0335(10) Uani 1 1 d . U . . .
H014 H 0.526085 0.135177 0.687788 0.040 Uiso 1 1 calc R . . . .
F19 F 0.4422(5) -0.0627(4) 0.8298(2) 0.137(3) Uani 1 1 d . U . . .
C016 C 0.3305(2) 0.2022(6) 0.72418(19) 0.0410(12) Uani 1 1 d . U . . .
C017 C 0.44013(19) 0.2333(3) 0.73927(15) 0.0210(7) Uani 1 1 d . U . . .
C018 C 0.8019(2) -0.2277(4) 1.06726(19) 0.0351(10) Uani 1 1 d . U . . .
C019 C 0.3796(2) 0.2715(4) 0.72325(17) 0.0291(9) Uani 1 1 d . U . . .
H019 H 0.372406 0.345825 0.711665 0.035 Uiso 1 1 calc R . . . .
N01A N 0.5999(2) -0.3843(4) 0.9884(2) 0.0476(11) Uani 1 1 d . U . . .
F4 F 0.5529(5) 0.7367(5) 0.6190(3) 0.167(4) Uani 1 1 d . U . . .
C01C C 0.7550(3) 0.0796(4) 1.0691(2) 0.0407(12) Uani 1 1 d . U . . .
H01A H 0.791508 0.043674 1.089890 0.061 Uiso 1 1 calc GR . . . .
H01B H 0.756572 0.158888 1.077077 0.061 Uiso 1 1 calc GR . . . .
H01C H 0.753310 0.068420 1.030776 0.061 Uiso 1 1 calc GR . . . .
N01D N 0.5959(2) -0.0998(4) 0.97051(17) 0.0386(9) Uani 1 1 d . U . . .
C01E C 0.7711(3) -0.6389(5) 0.9973(3) 0.0509(14) Uani 1 1 d . U . . .
H01E H 0.773031 -0.717278 0.996903 0.061 Uiso 1 1 calc R . . . .
N01F N 0.6266(2) -0.3085(4) 0.98662(17) 0.0343(9) Uani 1 1 d . U . . .
C01G C 0.7650(2) -0.4090(4) 0.99750(19) 0.0315(9) Uani 1 1 d . U . . .
C01H C 0.7657(2) -0.1689(4) 0.90307(18) 0.0298(9) Uani 1 1 d . U . . .
C01I C 0.8915(3) -0.1836(5) 0.9143(3) 0.0451(12) Uani 1 1 d . U . . .
H01I H 0.934454 -0.187264 0.918168 0.054 Uiso 1 1 calc R . . . .
F5 F 0.6127(4) 0.6567(7) 0.6713(7) 0.229(6) Uani 1 1 d . U . . .
C01K C 0.8874(3) -0.2451(6) 1.1410(3) 0.0618(17) Uani 1 1 d . U . . .
H01K H 0.926807 -0.273222 1.155755 0.074 Uiso 1 1 calc R . . . .
C01L C 0.6189(3) 0.1140(5) 0.7068(3) 0.0511(14) Uani 1 1 d . U . . .
C01M C 0.3985(3) 0.0544(4) 0.7575(2) 0.0403(11) Uani 1 1 d . U . . .
C01N C 0.4479(2) 0.1241(4) 0.75725(18) 0.0273(9) Uani 1 1 d . U . . .
H01N H 0.487993 0.096580 0.769626 0.033 Uiso 1 1 calc R . . . .
C01O C 0.5208(2) 0.5045(4) 0.6976(2) 0.0324(10) Uani 1 1 d . U . . .
H01O H 0.543067 0.526597 0.731807 0.039 Uiso 1 1 calc R . . . .
C01P C 0.6495(4) -0.1745(6) 1.1203(2) 0.0567(17) Uani 1 1 d . U . . .
H01P H 0.662586 -0.131547 1.154211 0.068 Uiso 1 1 calc R . . . .
C01Q C 0.8000(4) -0.1400(5) 1.1521(2) 0.0527(15) Uani 1 1 d . U . . .
H01Q H 0.779570 -0.096559 1.173970 0.063 Uiso 1 1 calc R . . . .
C01S C 0.7906(2) -0.4634(4) 0.9600(2) 0.0364(10) Uani 1 1 d . U . . .
H01S H 0.806140 -0.422224 0.934012 0.044 Uiso 1 1 calc R . . . .
C01T C 0.4918(2) 0.4699(4) 0.90373(18) 0.0294(9) Uani 1 1 d . U . . .
H01T H 0.489372 0.499367 0.937761 0.035 Uiso 1 1 calc R . . . .
C01U C 0.6169(2) 0.2987(6) 0.7688(2) 0.0405(12) Uani 1 1 d . U . . .
H01U H 0.617063 0.362356 0.790583 0.049 Uiso 1 1 calc R . . . .
C01V C 0.7452(3) -0.5852(5) 1.0353(3) 0.0545(15) Uani 1 1 d . U . . .
H01V H 0.729701 -0.626891 1.061123 0.065 Uiso 1 1 calc R . . . .
C01W C 0.6731(3) 0.1584(6) 0.7352(3) 0.0613(16) Uani 1 1 d . U . . .
H01W H 0.710762 0.124071 0.733763 0.074 Uiso 1 1 calc R . . . .
C01X C 0.6985(4) 0.0739(5) 0.9041(3) 0.0634(19) Uani 1 1 d . U . . .
H01D H 0.677535 0.082375 0.934025 0.095 Uiso 1 1 calc GR . . . .
H01F H 0.695614 0.143105 0.883745 0.095 Uiso 1 1 calc GR . . . .
H01G H 0.741378 0.056004 0.918066 0.095 Uiso 1 1 calc GR . . . .
C01Z C 0.6488(3) -0.2536(5) 0.8454(2) 0.0440(12) Uani 1 1 d . U . . .
H01Z H 0.650868 -0.216958 0.810680 0.053 Uiso 1 1 calc R . . . .
C020 C 0.4888(3) 0.5448(4) 0.6028(2) 0.0407(11) Uani 1 1 d . U . . .
H020 H 0.489378 0.590991 0.572794 0.049 Uiso 1 1 calc R . . . .
C021 C 0.6416(3) 0.0960(5) 1.0579(3) 0.0507(14) Uani 1 1 d . U . . .
H02A H 0.637104 0.094136 1.018841 0.076 Uiso 1 1 calc GR . . . .
H02B H 0.646079 0.172684 1.070391 0.076 Uiso 1 1 calc GR . . . .
H02C H 0.605523 0.063307 1.067773 0.076 Uiso 1 1 calc GR . . . .
F20 F 0.3648(3) -0.1178(5) 0.7781(6) 0.196(5) Uani 1 1 d . U . . .
C023 C 0.7939(3) -0.1355(5) 0.8616(2) 0.0419(12) Uani 1 1 d . U . . .
H023 H 0.769991 -0.107537 0.829185 0.050 Uiso 1 1 calc R . . . .
N024 N 0.5503(2) -0.0603(5) 0.9618(2) 0.0539(13) Uani 1 1 d . U . . .
C025 C 0.5822(3) -0.2719(6) 0.8463(2) 0.0517(14) Uani 1 1 d . U . . .
H02D H 0.578938 -0.317069 0.877490 0.078 Uiso 1 1 calc GR . . . .
H02E H 0.562345 -0.309975 0.813415 0.078 Uiso 1 1 calc GR . . . .
H02F H 0.562406 -0.200431 0.848584 0.078 Uiso 1 1 calc GR . . . .
C026 C 0.8577(4) -0.1797(6) 1.1722(3) 0.0654(18) Uani 1 1 d . U . . .
H026 H 0.877450 -0.162091 1.207848 0.078 Uiso 1 1 calc R . . . .
C027 C 0.4206(3) 0.6158(5) 0.8615(2) 0.0491(14) Uani 1 1 d . U . . .
C028 C 0.8600(3) -0.2699(5) 1.0883(2) 0.0473(13) Uani 1 1 d . U . . .
H028 H 0.880378 -0.314828 1.066976 0.057 Uiso 1 1 calc R . . . .
C029 C 0.5820(4) -0.1564(7) 1.1006(3) 0.073(2) Uani 1 1 d . U . . .
H02G H 0.574159 -0.077820 1.092695 0.110 Uiso 1 1 calc GR . . . .
H02H H 0.560201 -0.179764 1.128292 0.110 Uiso 1 1 calc GR . . . .
H02I H 0.567724 -0.199768 1.067918 0.110 Uiso 1 1 calc GR . . . .
C02A C 0.6986(3) 0.0296(4) 1.08424(19) 0.0374(11) Uani 1 1 d . U . . .
H02J H 0.703374 0.038594 1.123899 0.045 Uiso 1 1 calc R . . . .
C02B C 0.7419(3) -0.4708(5) 1.0357(3) 0.0459(13) Uani 1 1 d . U . . .
H02K H 0.724179 -0.434195 1.061646 0.055 Uiso 1 1 calc R . . . .
C02D C 0.6631(4) -0.2956(6) 1.1329(2) 0.068(2) Uani 1 1 d . U . . .
H02L H 0.648237 -0.339960 1.100636 0.103 Uiso 1 1 calc GR . . . .
H02M H 0.642625 -0.319140 1.161447 0.103 Uiso 1 1 calc GR . . . .
H02N H 0.707111 -0.305877 1.144608 0.103 Uiso 1 1 calc GR . . . .
C02E C 0.6720(3) 0.2511(7) 0.7650(3) 0.0539(14) Uani 1 1 d . U . . .
C02F C 0.2676(3) 0.2451(9) 0.7079(3) 0.0664(19) Uani 1 1 d . U . . .
C02G C 0.6040(4) 0.0088(7) 0.8443(3) 0.0660(19) Uani 1 1 d . U . . .
H02O H 0.587206 -0.046962 0.817453 0.099 Uiso 1 1 calc GR . . . .
H02P H 0.601655 0.081727 0.827264 0.099 Uiso 1 1 calc GR . . . .
H02Q H 0.580589 0.009403 0.872772 0.099 Uiso 1 1 calc GR . . . .
C02H C 0.5579(4) 0.6777(6) 0.6618(4) 0.071(2) Uani 1 1 d . U . . .
C02I C 0.8559(3) -0.1431(5) 0.8676(2) 0.0472(13) Uani 1 1 d . U . . .
H02R H 0.874608 -0.120179 0.839134 0.057 Uiso 1 1 calc R . . . .
C02J C 0.6689(3) -0.0180(5) 0.8678(2) 0.0503(14) Uani 1 1 d . U . . .
H02S H 0.690094 -0.018739 0.836890 0.060 Uiso 1 1 calc R . . . .
C02K C 0.6824(3) -0.3612(6) 0.8476(3) 0.0561(16) Uani 1 1 d . U . . .
H02T H 0.725807 -0.346856 0.849973 0.084 Uiso 1 1 calc GR . . . .
H02U H 0.666321 -0.403894 0.815053 0.084 Uiso 1 1 calc GR . . . .
H02V H 0.676846 -0.403230 0.879109 0.084 Uiso 1 1 calc GR . . . .
C02M C 0.4114(4) -0.0618(5) 0.7780(3) 0.0665(19) Uani 1 1 d . U . . .
C02N C 0.7298(3) 0.3131(8) 0.7942(4) 0.073(2) Uani 1 1 d . U . . .
B4 B 0.4967(2) 0.3189(4) 0.74345(18) 0.0210(8) Uani 1 1 d . U . . .
C0AA C 0.6198(5) 0.0119(6) 0.6756(4) 0.076(2) Uani 1 1 d . U . . .
F12 F 0.7298(3) 0.3276(8) 0.8412(2) 0.136(3) Uani 1 1 d . U . . .
F11 F 0.7752(2) 0.2618(7) 0.7829(6) 0.199(5) Uani 1 1 d . U . . .
F10 F 0.7358(3) 0.4113(5) 0.7713(2) 0.0938(17) Uani 1 1 d . U . . .
F7 F 0.6264(3) -0.0768(4) 0.7093(3) 0.0871(15) Uani 1 1 d . U . . .
F9 F 0.5702(4) -0.0081(6) 0.6416(3) 0.159(4) Uani 1 1 d . U . . .
F8 F 0.6672(4) 0.0038(5) 0.6533(3) 0.128(3) Uani 1 1 d . U . . .
C1 C 0.5349(8) 0.0183(11) 0.4577(7) 0.078(4) Uani 0.5 1 d . U . A 1
C2 C 0.5932(7) -0.0537(11) 0.3942(7) 0.070(3) Uani 0.5 1 d . U . A 1
C3 C 0.500000 0.000000 0.500000 0.142(8) Uani 1 2 d S TU P A 1
C4 C 0.5526(8) -0.0818(10) 0.4368(7) 0.071(3) Uani 0.5 1 d . U . A 1
C7 C 0.5307(17) -0.098(2) 0.4862(13) 0.132(9) Uani 0.5 1 d . U . A 1
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P003 Fe01 P002 85.23(5) . .
P003 Fe01 P004 86.70(5) . .
P004 Fe01 P002 148.95(6) . .
N01D Fe01 P002 93.27(14) . .
N01D Fe01 P003 177.17(16) . .
N01D Fe01 P004 93.39(14) . .
N01D Fe01 N01F 88.6(2) . .
N01F Fe01 P002 106.37(13) . .
N01F Fe01 P003 94.15(14) . .
N01F Fe01 P004 104.08(13) . .
C01H P002 Fe01 106.90(15) . .
C01H P002 C01Z 104.5(2) . .
C01H P002 C02J 99.5(3) . .
C01Z P002 Fe01 122.8(2) . .
C01Z P002 C02J 102.5(3) . .
C02J P002 Fe01 117.58(19) . .
C00P P003 Fe01 108.54(15) . .
C00P P003 C01G 103.9(2) . .
C018 P003 Fe01 111.0(2) . .
C018 P003 C00P 109.9(2) . .
C018 P003 C01G 102.1(2) . .
C01G P003 Fe01 120.86(16) . .
C011 P004 Fe01 108.14(18) . .
C011 P004 C01P 103.3(3) . .
C011 P004 C02A 100.7(2) . .
C01P P004 Fe01 120.93(19) . .
C02A P004 Fe01 118.01(17) . .
C02A P004 C01P 103.0(3) . .
C00O C00K H00K 118.9 . .
C00V C00K H00K 118.9 . .
C00V C00K C00O 122.1(4) . .
C014 C00L C01U 116.9(5) . .
C014 C00L B4 121.6(4) . .
C01U C00L B4 121.3(4) . .
C00N C00M C00U 121.2(5) . .
C020 C00M C00N 120.5(5) . .
C020 C00M C00U 118.3(4) . .
C00M C00N H00N 119.0 . .
C00M C00N C00T 122.0(4) . .
C00T C00N H00N 119.0 . .
C00K C00O B4 122.6(4) . .
C00Y C00O C00K 115.1(4) . .
C00Y C00O B4 121.7(4) . .
C00Q C00P P003 125.0(4) . .
C01H C00P P003 115.0(4) . .
C01H C00P C00Q 119.8(4) . .
C00P C00Q H00Q 120.0 . .
C01I C00Q C00P 120.0(5) . .
C01I C00Q H00Q 120.0 . .
C01O C00R C02H 117.7(6) . .
C020 C00R C01O 121.1(5) . .
C020 C00R C02H 121.2(6) . .
C00Y C00S C012 119.1(4) . .
C01T C00S C00Y 121.0(4) . .
C01T C00S C012 119.9(4) . .
C00N C00T B4 122.8(4) . .
C01O C00T C00N 116.3(4) . .
C01O C00T B4 120.5(4) . .
F3 C00U C00M 113.4(4) . .
F1 C00U F3 103.9(5) . .
F1 C00U C00M 112.6(5) . .
F2 C00U F3 104.6(5) . .
F2 C00U F1 108.1(5) . .
F2 C00U C00M 113.5(5) . .
C00K C00V C027 120.9(4) . .
C01T C00V C00K 121.1(4) . .
C01T C00V C027 117.9(4) . .
C016 C00X H00X 120.7 . .
C01M C00X H00X 120.7 . .
C01M C00X C016 118.6(5) . .
C00O C00Y H00Y 118.6 . .
C00S C00Y C00O 122.8(4) . .
C00S C00Y H00Y 118.6 . .
C018 C011 P004 118.1(4) . .
C018 C011 C01Q 120.2(6) . .
C01Q C011 P004 121.7(5) . .
F14 C012 F13 107.6(5) . .
F14 C012 F15 106.1(5) . .
F14 C012 C00S 113.0(4) . .
F13 C012 F15 105.4(5) . .
F13 C012 C00S 112.6(4) . .
F15 C012 C00S 111.6(5) . .
C01E C013 H013 119.8 . .
C01E C013 C01S 120.4(6) . .
C01S C013 H013 119.8 . .
C00L C014 H014 119.9 . .
C00L C014 C01L 120.1(6) . .
C01L C014 H014 119.9 . .
C00X C016 C02F 119.5(6) . .
C019 C016 C00X 120.8(5) . .
C019 C016 C02F 119.8(6) . .
C019 C017 B4 120.1(4) . .
C01N C017 C019 116.9(4) . .
C01N C017 B4 122.5(4) . .
C011 C018 P003 115.8(4) . .
C011 C018 C028 120.5(5) . .
C028 C018 P003 123.6(5) . .
C016 C019 C017 121.0(5) . .
C016 C019 H019 119.5 . .
C017 C019 H019 119.5 . .
H01A C01C H01B 109.5 . .
H01A C01C H01C 109.5 . .
H01B C01C H01C 109.5 . .
C02A C01C H01A 109.5 . .
C02A C01C H01B 109.5 . .
C02A C01C H01C 109.5 . .
N024 N01D Fe01 175.9(5) . .
C013 C01E H01E 120.1 . .
C013 C01E C01V 119.9(5) . .
C01V C01E H01E 120.1 . .
N01A N01F Fe01 178.1(5) . .
C01S C01G P003 122.8(4) . .
C01S C01G C02B 119.4(5) . .
C02B C01G P003 117.8(4) . .
C00P C01H P002 116.9(3) . .
C00P C01H C023 119.1(5) . .
C023 C01H P002 124.0(4) . .
C00Q C01I H01I 120.0 . .
C00Q C01I C02I 120.0(6) . .
C02I C01I H01I 120.0 . .
C026 C01K H01K 119.7 . .
C026 C01K C028 120.6(7) . .
C028 C01K H01K 119.7 . .
C014 C01L C0AA 119.5(7) . .
C01W C01L C014 120.6(6) . .
C01W C01L C0AA 119.9(7) . .
C00X C01M C01N 120.7(5) . .
C00X C01M C02M 121.2(5) . .
C01N C01M C02M 118.1(6) . .
C017 C01N H01N 119.1 . .
C01M C01N C017 121.9(5) . .
C01M C01N H01N 119.1 . .
C00R C01O H01O 119.2 . .
C00T C01O C00R 121.6(5) . .
C00T C01O H01O 119.2 . .
P004 C01P H01P 108.0 . .
C029 C01P P004 110.9(5) . .
C029 C01P H01P 108.0 . .
C029 C01P C02D 110.8(6) . .
C02D C01P P004 111.2(5) . .
C02D C01P H01P 108.0 . .
C011 C01Q H01Q 120.5 . .
C026 C01Q C011 119.0(7) . .
C026 C01Q H01Q 120.5 . .
C013 C01S H01S 119.8 . .
C01G C01S C013 120.3(5) . .
C01G C01S H01S 119.8 . .
C00S C01T C00V 117.9(4) . .
C00S C01T H01T 121.1 . .
C00V C01T H01T 121.1 . .
C00L C01U H01U 118.8 . .
C02E C01U C00L 122.4(6) . .
C02E C01U H01U 118.8 . .
C01E C01V H01V 119.9 . .
C02B C01V C01E 120.1(6) . .
C02B C01V H01V 119.9 . .
C01L C01W H01W 120.1 . .
C02E C01W C01L 119.9(5) . .
C02E C01W H01W 120.1 . .
H01D C01X H01F 109.5 . .
H01D C01X H01G 109.5 . .
H01F C01X H01G 109.5 . .
C02J C01X H01D 109.5 . .
C02J C01X H01F 109.5 . .
C02J C01X H01G 109.5 . .
P002 C01Z H01Z 107.6 . .
C025 C01Z P002 110.2(4) . .
C025 C01Z H01Z 107.6 . .
C02K C01Z P002 112.4(4) . .
C02K C01Z H01Z 107.6 . .
C02K C01Z C025 111.2(6) . .
C00M C020 H020 120.7 . .
C00R C020 C00M 118.5(4) . .
C00R C020 H020 120.7 . .
H02A C021 H02B 109.5 . .
H02A C021 H02C 109.5 . .
H02B C021 H02C 109.5 . .
C02A C021 H02A 109.5 . .
C02A C021 H02B 109.5 . .
C02A C021 H02C 109.5 . .
C01H C023 H023 119.9 . .
C02I C023 C01H 120.3(5) . .
C02I C023 H023 119.9 . .
C01Z C025 H02D 109.5 . .
C01Z C025 H02E 109.5 . .
C01Z C025 H02F 109.5 . .
H02D C025 H02E 109.5 . .
H02D C025 H02F 109.5 . .
H02E C025 H02F 109.5 . .
C01K C026 H026 119.5 . .
C01Q C026 C01K 120.9(6) . .
C01Q C026 H026 119.5 . .
F18 C027 C00V 110.8(5) . .
F16 C027 F18 103.8(5) . .
F16 C027 C00V 112.8(5) . .
F17 C027 F18 104.9(6) . .
F17 C027 F16 110.9(6) . .
F17 C027 C00V 112.9(5) . .
C018 C028 H028 120.6 . .
C01K C028 C018 118.9(7) . .
C01K C028 H028 120.6 . .
C01P C029 H02G 109.5 . .
C01P C029 H02H 109.5 . .
C01P C029 H02I 109.5 . .
H02G C029 H02H 109.5 . .
H02G C029 H02I 109.5 . .
H02H C029 H02I 109.5 . .
P004 C02A H02J 106.8 . .
C01C C02A P004 111.4(4) . .
C01C C02A C021 109.9(5) . .
C01C C02A H02J 106.8 . .
C021 C02A P004 114.6(4) . .
C021 C02A H02J 106.8 . .
C01G C02B H02K 120.0 . .
C01V C02B C01G 119.9(6) . .
C01V C02B H02K 120.0 . .
C01P C02D H02L 109.5 . .
C01P C02D H02M 109.5 . .
C01P C02D H02N 109.5 . .
H02L C02D H02M 109.5 . .
H02L C02D H02N 109.5 . .
H02M C02D H02N 109.5 . .
C01U C02E C02N 115.8(7) . .
C01W C02E C01U 120.1(7) . .
C01W C02E C02N 124.1(6) . .
F24 C02F F23 104.2(6) . .
F24 C02F F22 107.9(6) . .
F24 C02F C016 113.7(7) . .
F23 C02F C016 112.6(6) . .
F22 C02F F23 105.2(8) . .
F22 C02F C016 112.4(5) . .
H02O C02G H02P 109.5 . .
H02O C02G H02Q 109.5 . .
H02P C02G H02Q 109.5 . .
C02J C02G H02O 109.5 . .
C02J C02G H02P 109.5 . .
C02J C02G H02Q 109.5 . .
F6 C02H C00R 113.1(6) . .
F4 C02H F6 108.1(8) . .
F4 C02H C00R 112.9(8) . .
F5 C02H F6 110.5(11) . .
F5 C02H C00R 110.5(8) . .
F5 C02H F4 101.0(10) . .
C01I C02I H02R 119.6 . .
C023 C02I C01I 120.8(5) . .
C023 C02I H02R 119.6 . .
P002 C02J H02S 105.6 . .
C01X C02J P002 112.2(4) . .
C01X C02J H02S 105.6 . .
C02G C02J P002 116.3(5) . .
C02G C02J C01X 110.7(6) . .
C02G C02J H02S 105.6 . .
C01Z C02K H02T 109.5 . .
C01Z C02K H02U 109.5 . .
C01Z C02K H02V 109.5 . .
H02T C02K H02U 109.5 . .
H02T C02K H02V 109.5 . .
H02U C02K H02V 109.5 . .
F21 C02M F19 102.4(8) . .
F21 C02M C01M 113.5(5) . .
F19 C02M C01M 111.5(6) . .
F20 C02M F21 109.8(7) . .
F20 C02M F19 104.7(8) . .
F20 C02M C01M 114.0(8) . .
F12 C02N C02E 112.0(7) . .
F12 C02N F11 117.3(10) . .
F12 C02N F10 108.8(9) . .
F11 C02N C02E 106.5(8) . .
F11 C02N F10 100.2(8) . .
F10 C02N C02E 111.6(6) . .
C00L B4 C00O 111.6(3) . .
C00L B4 C00T 103.3(3) . .
C00T B4 C00O 113.0(3) . .
C017 B4 C00L 112.4(3) . .
C017 B4 C00O 103.6(3) . .
C017 B4 C00T 113.2(3) . .
F7 C0AA C01L 109.5(7) . .
F9 C0AA C01L 114.6(7) . .
F9 C0AA F7 104.0(8) . .
F9 C0AA F8 111.2(9) . .
F8 C0AA C01L 113.6(8) . .
F8 C0AA F7 102.8(7) . .
C3 C1 C7 56.3(14) . .
C4 C1 C3 112.3(15) . .
C4 C1 C7 57.5(14) . .
C1 C3 C1 180.0(10) . 3_656
C7 C3 C1 66.2(14) . .
C7 C3 C1 66.2(14) 3_656 3_656
C7 C3 C1 113.8(14) 3_656 .
C7 C3 C1 113.8(14) . 3_656
C7 C3 C7 180(2) 3_656 .
C1 C4 C2 108.6(15) . .
C1 C4 C7 67.7(16) . .
C7 C4 C2 164.1(18) . .
C3 C7 C1 57.5(13) . .
C3 C7 C4 111(2) . .
C4 C7 C1 54.8(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe01 P002 2.2418(13) .
Fe01 P003 2.1895(14) .
Fe01 P004 2.2339(13) .
Fe01 N01D 1.881(5) .
Fe01 N01F 1.883(4) .
P002 C01H 1.828(5) .
P002 C01Z 1.859(6) .
P002 C02J 1.889(6) .
P003 C00P 1.825(5) .
P003 C018 1.820(5) .
P003 C01G 1.830(5) .
P004 C011 1.836(6) .
P004 C01P 1.875(5) .
P004 C02A 1.865(5) .
F21 C02M 1.300(8) .
F14 C012 1.321(6) .
F3 C00U 1.355(7) .
F13 C012 1.323(7) .
F1 C00U 1.337(7) .
F18 C027 1.370(9) .
F16 C027 1.333(8) .
F6 C02H 1.292(10) .
F2 C00U 1.321(7) .
F15 C012 1.331(7) .
F24 C02F 1.317(9) .
F17 C027 1.305(7) .
F23 C02F 1.381(12) .
F22 C02F 1.325(7) .
C00K H00K 0.9500 .
C00K C00O 1.407(6) .
C00K C00V 1.399(6) .
C00L C014 1.399(7) .
C00L C01U 1.404(7) .
C00L B4 1.636(6) .
C00M C00N 1.400(6) .
C00M C00U 1.485(8) .
C00M C020 1.393(8) .
C00N H00N 0.9500 .
C00N C00T 1.404(6) .
C00O C00Y 1.396(6) .
C00O B4 1.643(6) .
C00P C00Q 1.399(7) .
C00P C01H 1.398(7) .
C00Q H00Q 0.9500 .
C00Q C01I 1.380(8) .
C00R C01O 1.410(7) .
C00R C020 1.371(9) .
C00R C02H 1.507(9) .
C00S C00Y 1.396(6) .
C00S C012 1.497(6) .
C00S C01T 1.379(6) .
C00T C01O 1.397(6) .
C00T B4 1.641(6) .
C00V C01T 1.382(7) .
C00V C027 1.506(7) .
C00X H00X 0.9500 .
C00X C016 1.404(9) .
C00X C01M 1.377(9) .
C00Y H00Y 0.9500 .
C011 C018 1.381(8) .
C011 C01Q 1.408(7) .
C013 H013 0.9500 .
C013 C01E 1.379(9) .
C013 C01S 1.392(7) .
C014 H014 0.9500 .
C014 C01L 1.410(8) .
F19 C02M 1.356(12) .
C016 C019 1.390(7) .
C016 C02F 1.482(8) .
C017 C019 1.413(6) .
C017 C01N 1.399(6) .
C017 B4 1.626(6) .
C018 C028 1.401(8) .
C019 H019 0.9500 .
N01A N01F 1.101(7) .
F4 C02H 1.288(10) .
C01C H01A 0.9800 .
C01C H01B 0.9800 .
C01C H01C 0.9800 .
C01C C02A 1.524(7) .
N01D N024 1.110(7) .
C01E H01E 0.9500 .
C01E C01V 1.390(11) .
C01G C01S 1.380(8) .
C01G C02B 1.407(7) .
C01H C023 1.399(7) .
C01I H01I 0.9500 .
C01I C02I 1.380(10) .
F5 C02H 1.229(13) .
C01K H01K 0.9500 .
C01K C026 1.386(13) .
C01K C028 1.388(9) .
C01L C01W 1.388(12) .
C01L C0AA 1.471(10) .
C01M C01N 1.394(7) .
C01M C02M 1.507(9) .
C01N H01N 0.9500 .
C01O H01O 0.9500 .
C01P H01P 1.0000 .
C01P C029 1.511(12) .
C01P C02D 1.519(11) .
C01Q H01Q 0.9500 .
C01Q C026 1.377(12) .
C01S H01S 0.9500 .
C01T H01T 0.9500 .
C01U H01U 0.9500 .
C01U C02E 1.387(8) .
C01V H01V 0.9500 .
C01V C02B 1.386(9) .
C01W H01W 0.9500 .
C01W C02E 1.357(12) .
C01X H01D 0.9800 .
C01X H01F 0.9800 .
C01X H01G 0.9800 .
C01X C02J 1.510(10) .
C01Z H01Z 1.0000 .
C01Z C025 1.516(9) .
C01Z C02K 1.500(9) .
C020 H020 0.9500 .
C021 H02A 0.9800 .
C021 H02B 0.9800 .
C021 H02C 0.9800 .
C021 C02A 1.541(9) .
F20 C02M 1.246(9) .
C023 H023 0.9500 .
C023 C02I 1.372(9) .
C025 H02D 0.9800 .
C025 H02E 0.9800 .
C025 H02F 0.9800 .
C026 H026 0.9500 .
C028 H028 0.9500 .
C029 H02G 0.9800 .
C029 H02H 0.9800 .
C029 H02I 0.9800 .
C02A H02J 1.0000 .
C02B H02K 0.9500 .
C02D H02L 0.9800 .
C02D H02M 0.9800 .
C02D H02N 0.9800 .
C02E C02N 1.550(11) .
C02G H02O 0.9800 .
C02G H02P 0.9800 .
C02G H02Q 0.9800 .
C02G C02J 1.492(10) .
C02I H02R 0.9500 .
C02J H02S 1.0000 .
C02K H02T 0.9800 .
C02K H02U 0.9800 .
C02K H02V 0.9800 .
C02N F12 1.210(12) .
C02N F11 1.276(11) .
C02N F10 1.343(10) .
C0AA F7 1.365(9) .
C0AA F9 1.286(13) .
C0AA F8 1.309(9) .
C1 C3 1.47(2) .
C1 C4 1.414(19) .
C1 C7 1.60(4) .
C2 C4 1.59(3) .
C3 C7 1.45(3) .
C3 C7 1.45(3) 3_656
C4 C7 1.46(4) .
