# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bl8
_database_code_depnum_ccdc_archive 'CCDC 1057828'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C26 H43 Fe N P3'
_chemical_formula_sum            'C58 H55 B F24 Fe N P3'
_chemical_formula_weight         1381.60

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4232(6)
_cell_length_b                   13.0618(4)
_cell_length_c                   25.9802(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5300(10)
_cell_angle_gamma                90.00
_cell_volume                     6165.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    233(2)
_cell_measurement_reflns_used    9706
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      23.26

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2808
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8288
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      233(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35706
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         23.57
_reflns_number_total             9178
_reflns_number_gt                6479
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SAINT+'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
CF3 groups are disordered in a usual way (propeller)
All three PMe3 groups are disordered two; overall - 41% (!) of the structure 
is disordered
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0515P)²+6.1783P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9178
_refine_ls_number_parameters     1126
_refine_ls_number_restraints     518
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.607
_refine_ls_shift/su_mean         0.028


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.72997(2) 0.78626(4) 0.581482(18) 0.03463(15) Uani 1 1 d . . .
P1 P 0.76375(10) 0.9370(2) 0.54478(12) 0.0451(8) Uani 0.555(6) 1 d PD A 1
C18 C 0.7563(5) 1.0556(6) 0.5812(4) 0.078(3) Uani 0.555(6) 1 d PD A 1
H18A H 0.7719 1.1129 0.5619 0.116 Uiso 0.555(6) 1 calc PR A 1
H18B H 0.7875 1.0510 0.6150 0.116 Uiso 0.555(6) 1 calc PR A 1
H18C H 0.7056 1.0655 0.5858 0.116 Uiso 0.555(6) 1 calc PR A 1
C19 C 0.7082(10) 0.9775(15) 0.4824(6) 0.068(6) Uani 0.555(6) 1 d PD A 1
H19A H 0.7275 1.0413 0.4712 0.102 Uiso 0.555(6) 1 calc PR A 1
H19B H 0.6575 0.9871 0.4870 0.102 Uiso 0.555(6) 1 calc PR A 1
H19C H 0.7105 0.9252 0.4562 0.102 Uiso 0.555(6) 1 calc PR A 1
C20 C 0.8552(5) 0.9633(19) 0.5295(11) 0.076(6) Uani 0.555(6) 1 d PD A 1
H20A H 0.8560 1.0315 0.5148 0.113 Uiso 0.555(6) 1 calc PR A 1
H20B H 0.8667 0.9134 0.5044 0.113 Uiso 0.555(6) 1 calc PR A 1
H20C H 0.8913 0.9589 0.5611 0.113 Uiso 0.555(6) 1 calc PR A 1
P1' P 0.76583(15) 0.8844(3) 0.51799(18) 0.0598(13) Uani 0.445(6) 1 d PD A 2
C18' C 0.7853(6) 0.8237(10) 0.4584(4) 0.088(4) Uani 0.445(6) 1 d PD A 2
H18D H 0.7994 0.8756 0.4352 0.131 Uiso 0.445(6) 1 calc PR A 2
H18E H 0.7416 0.7884 0.4412 0.131 Uiso 0.445(6) 1 calc PR A 2
H18F H 0.8251 0.7749 0.4671 0.131 Uiso 0.445(6) 1 calc PR A 2
C19' C 0.7094(14) 0.991(2) 0.4870(12) 0.132(14) Uani 0.445(6) 1 d PD A 2
H19D H 0.7344 1.0234 0.4612 0.198 Uiso 0.445(6) 1 calc PR A 2
H19E H 0.7022 1.0410 0.5134 0.198 Uiso 0.445(6) 1 calc PR A 2
H19F H 0.6621 0.9653 0.4701 0.198 Uiso 0.445(6) 1 calc PR A 2
C20' C 0.8525(11) 0.952(3) 0.5356(16) 0.122(14) Uani 0.445(6) 1 d PD A 2
H20D H 0.8628 0.9910 0.5058 0.183 Uiso 0.445(6) 1 calc PR A 2
H20E H 0.8918 0.9030 0.5460 0.183 Uiso 0.445(6) 1 calc PR A 2
H20F H 0.8493 0.9982 0.5644 0.183 Uiso 0.445(6) 1 calc PR A 2
P2 P 0.68076(19) 0.7198(3) 0.50471(12) 0.0428(8) Uani 0.540(7) 1 d PD A 1
C21 C 0.6610(6) 0.5831(6) 0.5090(4) 0.080(4) Uani 0.540(7) 1 d PD A 1
H21A H 0.6398 0.5576 0.4747 0.120 Uiso 0.540(7) 1 calc PR A 1
H21B H 0.6264 0.5728 0.5329 0.120 Uiso 0.540(7) 1 calc PR A 1
H21C H 0.7062 0.5465 0.5216 0.120 Uiso 0.540(7) 1 calc PR A 1
C22 C 0.7339(4) 0.7169(7) 0.4514(3) 0.068(3) Uani 0.540(7) 1 d PD A 1
H22A H 0.7046 0.6858 0.4209 0.103 Uiso 0.540(7) 1 calc PR A 1
H22B H 0.7784 0.6772 0.4618 0.103 Uiso 0.540(7) 1 calc PR A 1
H22C H 0.7469 0.7862 0.4430 0.103 Uiso 0.540(7) 1 calc PR A 1
C23 C 0.5916(8) 0.7632(18) 0.4701(6) 0.064(5) Uani 0.540(7) 1 d PD A 1
H23A H 0.5791 0.7253 0.4377 0.097 Uiso 0.540(7) 1 calc PR A 1
H23B H 0.5942 0.8357 0.4624 0.097 Uiso 0.540(7) 1 calc PR A 1
H23C H 0.5542 0.7517 0.4917 0.097 Uiso 0.540(7) 1 calc PR A 1
P2' P 0.6597(2) 0.6821(4) 0.51723(16) 0.0509(11) Uani 0.460(7) 1 d PD A 2
C21' C 0.7049(6) 0.5910(10) 0.4793(5) 0.095(5) Uani 0.460(7) 1 d PD A 2
H21D H 0.6680 0.5546 0.4551 0.142 Uiso 0.460(7) 1 calc PR A 2
H21E H 0.7333 0.5424 0.5027 0.142 Uiso 0.460(7) 1 calc PR A 2
H21F H 0.7374 0.6277 0.4599 0.142 Uiso 0.460(7) 1 calc PR A 2
C22' C 0.5980(5) 0.5912(7) 0.5418(4) 0.069(3) Uani 0.460(7) 1 d PD A 2
H22D H 0.5714 0.5523 0.5129 0.104 Uiso 0.460(7) 1 calc PR A 2
H22E H 0.5633 0.6282 0.5591 0.104 Uiso 0.460(7) 1 calc PR A 2
H22F H 0.6267 0.5449 0.5664 0.104 Uiso 0.460(7) 1 calc PR A 2
C23' C 0.5935(14) 0.746(2) 0.4686(10) 0.094(10) Uani 0.460(7) 1 d PD A 2
H23D H 0.5674 0.6952 0.4451 0.141 Uiso 0.460(7) 1 calc PR A 2
H23E H 0.6189 0.7930 0.4489 0.141 Uiso 0.460(7) 1 calc PR A 2
H23F H 0.5587 0.7831 0.4857 0.141 Uiso 0.460(7) 1 calc PR A 2
P3 P 0.77120(15) 0.8530(3) 0.66598(13) 0.0438(8) Uani 0.554(8) 1 d PD A 1
C24 C 0.7845(6) 0.7562(7) 0.7174(3) 0.088(3) Uani 0.554(8) 1 d PD A 1
H24A H 0.8014 0.7889 0.7507 0.131 Uiso 0.554(8) 1 calc PR A 1
H24B H 0.8210 0.7069 0.7102 0.131 Uiso 0.554(8) 1 calc PR A 1
H24C H 0.7383 0.7214 0.7185 0.131 Uiso 0.554(8) 1 calc PR A 1
C25 C 0.7124(7) 0.9411(10) 0.6949(5) 0.093(4) Uani 0.554(8) 1 d PD A 1
H25A H 0.7372 0.9619 0.7292 0.139 Uiso 0.554(8) 1 calc PR A 1
H25B H 0.6665 0.9073 0.6982 0.139 Uiso 0.554(8) 1 calc PR A 1
H25C H 0.7023 1.0010 0.6728 0.139 Uiso 0.554(8) 1 calc PR A 1
C26 C 0.8613(6) 0.9129(14) 0.6801(7) 0.071(5) Uani 0.554(8) 1 d PD A 1
H26A H 0.8698 0.9373 0.7159 0.106 Uiso 0.554(8) 1 calc PR A 1
H26B H 0.8633 0.9701 0.6566 0.106 Uiso 0.554(8) 1 calc PR A 1
H26C H 0.8988 0.8633 0.6754 0.106 Uiso 0.554(8) 1 calc PR A 1
P3' P 0.76705(19) 0.8957(4) 0.6449(2) 0.0601(14) Uani 0.446(8) 1 d PD A 2
C24' C 0.7433(7) 1.0312(7) 0.6326(6) 0.117(6) Uani 0.446(8) 1 d PD A 2
H24D H 0.7623 1.0713 0.6633 0.176 Uiso 0.446(8) 1 calc PR A 2
H24E H 0.6902 1.0384 0.6248 0.176 Uiso 0.446(8) 1 calc PR A 2
H24F H 0.7648 1.0553 0.6032 0.176 Uiso 0.446(8) 1 calc PR A 2
C25' C 0.7309(9) 0.8782(14) 0.7055(5) 0.116(7) Uani 0.446(8) 1 d PD A 2
H25D H 0.7507 0.9308 0.7303 0.173 Uiso 0.446(8) 1 calc PR A 2
H25E H 0.7452 0.8113 0.7200 0.173 Uiso 0.446(8) 1 calc PR A 2
H25F H 0.6776 0.8831 0.6986 0.173 Uiso 0.446(8) 1 calc PR A 2
C26' C 0.8652(7) 0.903(2) 0.6708(11) 0.121(11) Uani 0.446(8) 1 d PD A 2
H26D H 0.8735 0.9548 0.6981 0.181 Uiso 0.446(8) 1 calc PR A 2
H26E H 0.8920 0.9221 0.6430 0.181 Uiso 0.446(8) 1 calc PR A 2
H26F H 0.8825 0.8375 0.6850 0.181 Uiso 0.446(8) 1 calc PR A 2
N1 N 0.69610(17) 0.6810(2) 0.62412(13) 0.0535(9) Uani 1 1 d . A .
C1 C 0.81491(18) 0.7020(3) 0.58704(13) 0.0386(8) Uani 1 1 d . A .
C2 C 0.8819(2) 0.7077(3) 0.55960(16) 0.0544(10) Uani 1 1 d . . .
H2A H 0.8719 0.7645 0.5342 0.065 Uiso 1 1 calc R A .
C3 C 0.9537(2) 0.7373(4) 0.5969(2) 0.0825(15) Uani 1 1 d . A .
H3A H 0.9453 0.7988 0.6160 0.124 Uiso 1 1 calc R . .
H3B H 0.9926 0.7499 0.5767 0.124 Uiso 1 1 calc R . .
H3C H 0.9681 0.6819 0.6213 0.124 Uiso 1 1 calc R . .
C4 C 0.8957(3) 0.6126(4) 0.52764(18) 0.0805(15) Uani 1 1 d . A .
H4A H 0.8507 0.5942 0.5045 0.121 Uiso 1 1 calc R . .
H4B H 0.9111 0.5560 0.5511 0.121 Uiso 1 1 calc R . .
H4C H 0.9339 0.6275 0.5072 0.121 Uiso 1 1 calc R . .
C5 C 0.8116(2) 0.6133(3) 0.62108(16) 0.0489(10) Uani 1 1 d . . .
C6 C 0.8662(10) 0.536(2) 0.6413(14) 0.056(6) Uani 0.56(4) 1 d P A 1
H6A H 0.9148 0.5512 0.6371 0.067 Uiso 0.56(4) 1 calc PR A 1
C7 C 0.8582(19) 0.455(2) 0.6627(12) 0.071(6) Uani 0.56(4) 1 d P A 1
H7A H 0.8956 0.4055 0.6705 0.085 Uiso 0.56(4) 1 calc PR A 1
C8 C 0.7839(12) 0.4424(15) 0.6748(11) 0.085(5) Uani 0.56(4) 1 d P A 1
H8A H 0.7751 0.3836 0.6937 0.102 Uiso 0.56(4) 1 calc PR A 1
C9 C 0.7248(11) 0.5090(12) 0.6611(10) 0.068(4) Uani 0.56(4) 1 d P A 1
H9A H 0.6765 0.4939 0.6657 0.081 Uiso 0.56(4) 1 calc PR A 1
C6' C 0.8683(19) 0.546(3) 0.632(2) 0.073(11) Uani 0.44(4) 1 d P A 2
H6'A H 0.9102 0.5426 0.6162 0.087 Uiso 0.44(4) 1 calc PR A 2
C7' C 0.850(2) 0.472(3) 0.6801(16) 0.081(9) Uani 0.44(4) 1 d P A 2
H7'A H 0.8885 0.4280 0.6940 0.097 Uiso 0.44(4) 1 calc PR A 2
C8' C 0.7925(14) 0.464(2) 0.7015(14) 0.081(8) Uani 0.44(4) 1 d P A 2
H8'A H 0.7866 0.4138 0.7262 0.097 Uiso 0.44(4) 1 calc PR A 2
C9' C 0.7418(11) 0.536(2) 0.6850(13) 0.060(6) Uani 0.44(4) 1 d P A 2
H9'A H 0.7022 0.5439 0.7033 0.073 Uiso 0.44(4) 1 calc PR A 2
C10 C 0.7453(2) 0.6016(3) 0.63960(19) 0.0670(13) Uani 1 1 d . A .
C11 C 0.6310(2) 0.6910(4) 0.6372(2) 0.0766(15) Uani 1 1 d . . .
H11A H 0.6117 0.6417 0.6576 0.092 Uiso 1 1 calc R A .
C12 C 0.5915(2) 0.7794(3) 0.61935(16) 0.0537(10) Uani 1 1 d . A .
C13 C 0.5217(2) 0.8025(4) 0.6318(2) 0.0765(14) Uani 1 1 d . . .
H13A H 0.4997 0.7573 0.6527 0.092 Uiso 1 1 calc R A .
C14 C 0.4863(2) 0.8890(4) 0.6137(2) 0.0795(15) Uani 1 1 d . A .
H14A H 0.4399 0.9050 0.6222 0.095 Uiso 1 1 calc R . .
C15 C 0.5191(2) 0.9527(4) 0.5830(2) 0.0779(14) Uani 1 1 d . . .
H15A H 0.4949 1.0133 0.5705 0.093 Uiso 1 1 calc R A .
C16 C 0.5867(2) 0.9307(3) 0.56995(19) 0.0649(12) Uani 1 1 d . A .
H16A H 0.6064 0.9764 0.5480 0.078 Uiso 1 1 calc R . .
C17 C 0.62766(19) 0.8436(3) 0.58772(14) 0.0430(9) Uani 1 1 d . A .
C33 C 0.9291(2) -0.0494(3) 0.3791(2) 0.0711(14) Uani 1 1 d D . .
F1 F 0.97773(15) -0.0075(2) 0.35261(15) 0.1150(12) Uani 1 1 d D . .
F2 F 0.93769(15) -0.1457(2) 0.37365(16) 0.1214(13) Uani 1 1 d D . .
F3 F 0.95526(15) -0.0184(3) 0.42718(13) 0.1112(11) Uani 1 1 d D . .
C34 C 0.6606(6) -0.1122(10) 0.3128(6) 0.052(7) Uani 0.62(5) 1 d PD B 1
F4 F 0.6288(11) -0.1001(17) 0.2635(7) 0.101(6) Uani 0.62(5) 1 d PD B 1
F5 F 0.6077(9) -0.0975(14) 0.3401(9) 0.095(5) Uani 0.62(5) 1 d PD B 1
F6 F 0.6779(8) -0.2095(9) 0.3174(7) 0.090(4) Uani 0.62(5) 1 d PD B 1
C34' C 0.6655(12) -0.1060(14) 0.3162(7) 0.063(14) Uani 0.38(5) 1 d PD B 2
F4' F 0.625(2) -0.124(3) 0.3531(8) 0.111(9) Uani 0.38(5) 1 d PD B 2
F5' F 0.6174(12) -0.075(3) 0.2759(12) 0.075(6) Uani 0.38(5) 1 d PD B 2
F6' F 0.6838(15) -0.198(2) 0.301(2) 0.127(11) Uani 0.38(5) 1 d PD B 2
C41 C 0.5928(7) 0.2685(8) 0.1717(5) 0.053(5) Uani 0.68(2) 1 d PD C 1
F7 F 0.5224(6) 0.2714(12) 0.1527(5) 0.122(5) Uani 0.68(2) 1 d PD C 1
F8 F 0.6107(5) 0.1749(5) 0.1686(3) 0.080(3) Uani 0.68(2) 1 d PD C 1
F9 F 0.6269(13) 0.3203(11) 0.1404(3) 0.155(7) Uani 0.68(2) 1 d PD C 1
C41' C 0.6037(10) 0.2736(15) 0.1721(9) 0.066(16) Uani 0.32(2) 1 d PD C 2
F7' F 0.5610(16) 0.3321(19) 0.1382(4) 0.092(8) Uani 0.32(2) 1 d PD C 2
F8' F 0.6630(7) 0.267(2) 0.1521(7) 0.087(6) Uani 0.32(2) 1 d PD C 2
F9' F 0.575(2) 0.1823(19) 0.1649(8) 0.162(14) Uani 0.32(2) 1 d PD C 2
C42 C 0.5480(6) 0.5249(7) 0.3060(4) 0.051(6) Uani 0.66(3) 1 d PD C 1
F10 F 0.4925(6) 0.4937(8) 0.3277(8) 0.105(4) Uani 0.66(3) 1 d PD C 1
F11 F 0.5883(6) 0.5825(9) 0.3401(5) 0.094(4) Uani 0.66(3) 1 d PD C 1
F12 F 0.5200(10) 0.5843(12) 0.2676(3) 0.114(6) Uani 0.66(3) 1 d PD C 1
C42' C 0.5549(13) 0.522(2) 0.3056(8) 0.11(2) Uani 0.34(3) 1 d PD C 2
F10' F 0.5971(13) 0.6044(18) 0.312(3) 0.187(15) Uani 0.34(3) 1 d PD C 2
F11' F 0.530(3) 0.517(3) 0.3496(11) 0.147(15) Uani 0.34(3) 1 d PD C 2
F12' F 0.4972(17) 0.551(3) 0.2719(11) 0.133(12) Uani 0.34(3) 1 d PD C 2
C49 C 0.9014(6) 0.5919(10) 0.3560(5) 0.058(5) Uani 0.67(2) 1 d PDU D 1
F13 F 0.8397(4) 0.6446(6) 0.3482(7) 0.109(5) Uani 0.67(2) 1 d PD D 1
F14 F 0.9233(10) 0.5961(5) 0.4056(2) 0.116(4) Uani 0.67(2) 1 d PD D 1
F15 F 0.9487(9) 0.6438(7) 0.3350(7) 0.127(7) Uani 0.67(2) 1 d PD D 1
C49' C 0.8982(9) 0.5975(17) 0.3494(7) 0.049(9) Uani 0.33(2) 1 d PDU D 2
F13' F 0.8798(18) 0.6654(8) 0.3124(5) 0.100(8) Uani 0.33(2) 1 d PD D 2
F14' F 0.9651(7) 0.6194(18) 0.3693(15) 0.143(16) Uani 0.33(2) 1 d PD D 2
F15' F 0.8592(16) 0.6261(14) 0.3853(12) 0.110(11) Uani 0.33(2) 1 d PD D 2
C50 C 0.9627(2) 0.3079(3) 0.24291(16) 0.0570(11) Uani 1 1 d D D .
F16 F 0.92786(16) 0.3111(3) 0.19471(9) 0.0942(9) Uani 1 1 d D . .
F17 F 1.02681(15) 0.3525(3) 0.24386(12) 0.1059(11) Uani 1 1 d D . .
F18 F 0.97810(16) 0.2085(2) 0.25154(11) 0.0956(9) Uani 1 1 d D . .
C57 C 0.8960(6) 0.2836(9) 0.5386(3) 0.053(5) Uani 0.67(3) 1 d PD E 1
F19 F 0.9412(5) 0.2170(9) 0.5227(5) 0.099(3) Uani 0.67(3) 1 d PD E 1
F20 F 0.9301(7) 0.3703(7) 0.5394(8) 0.127(7) Uani 0.67(3) 1 d PD E 1
F21 F 0.8905(4) 0.257(2) 0.5865(3) 0.126(7) Uani 0.67(3) 1 d PD E 1
C57' C 0.8860(13) 0.2920(14) 0.5405(8) 0.095(17) Uani 0.33(3) 1 d PD E 2
F19' F 0.9140(17) 0.1996(10) 0.5527(17) 0.123(15) Uani 0.33(3) 1 d PD E 2
F20' F 0.8877(7) 0.337(2) 0.5853(7) 0.083(6) Uani 0.33(3) 1 d PD E 2
F21' F 0.9406(11) 0.338(3) 0.5224(8) 0.115(12) Uani 0.33(3) 1 d PD E 2
C58 C 0.6193(2) 0.2934(3) 0.50978(15) 0.0581(11) Uani 1 1 d D E .
F22 F 0.56603(14) 0.3403(3) 0.47746(10) 0.0966(10) Uani 1 1 d D . .
F23 F 0.62307(15) 0.3417(2) 0.55467(10) 0.0851(8) Uani 1 1 d D . .
F24 F 0.59365(15) 0.2002(2) 0.51768(12) 0.0944(9) Uani 1 1 d D . .
C27 C 0.76909(17) 0.1351(3) 0.34678(12) 0.0339(8) Uani 1 1 d . . .
C28 C 0.83860(18) 0.0925(3) 0.36238(14) 0.0408(9) Uani 1 1 d . . .
H28A H 0.8781 0.1367 0.3742 0.049 Uiso 1 1 calc R . .
C29 C 0.85241(19) -0.0118(3) 0.36135(15) 0.0468(9) Uani 1 1 d . . .
C30 C 0.7955(2) -0.0788(3) 0.34449(15) 0.0504(10) Uani 1 1 d . B .
H30A H 0.8042 -0.1496 0.3431 0.060 Uiso 1 1 calc R . .
C31 C 0.7258(2) -0.0400(3) 0.32972(14) 0.0389(9) Uani 1 1 d . . .
C32 C 0.71258(18) 0.0647(3) 0.33101(12) 0.0353(8) Uani 1 1 d . B .
H32A H 0.6643 0.0889 0.3210 0.042 Uiso 1 1 calc R . .
C35 C 0.68364(17) 0.3027(2) 0.31371(12) 0.0334(8) Uani 1 1 d . . .
C36 C 0.66437(18) 0.2662(3) 0.26258(13) 0.0364(8) Uani 1 1 d . C .
H36A H 0.6891 0.2085 0.2525 0.044 Uiso 1 1 calc R . .
C37 C 0.61053(19) 0.3115(3) 0.22610(13) 0.0391(8) Uani 1 1 d . . .
C38 C 0.57279(19) 0.3959(3) 0.23984(14) 0.0452(9) Uani 1 1 d . C .
H38A H 0.5358 0.4268 0.2156 0.054 Uiso 1 1 calc R . .
C39 C 0.5904(2) 0.4336(3) 0.28942(15) 0.0420(9) Uani 1 1 d . . .
C40 C 0.64460(18) 0.3883(3) 0.32572(13) 0.0381(8) Uani 1 1 d . C .
H40A H 0.6553 0.4162 0.3595 0.046 Uiso 1 1 calc R . .
C43 C 0.82353(17) 0.3250(3) 0.33472(12) 0.0340(8) Uani 1 1 d . . .
C44 C 0.83707(18) 0.4255(3) 0.35191(13) 0.0375(8) Uani 1 1 d . D .
H44A H 0.8097 0.4525 0.3762 0.045 Uiso 1 1 calc R . .
C45 C 0.88935(18) 0.4871(3) 0.33442(13) 0.0397(8) Uani 1 1 d U . .
C46 C 0.93138(18) 0.4501(3) 0.29910(13) 0.0402(9) Uani 1 1 d . D .
H46A H 0.9673 0.4913 0.2875 0.048 Uiso 1 1 calc R . .
C47 C 0.91903(18) 0.3507(3) 0.28120(13) 0.0396(8) Uani 1 1 d . . .
C48 C 0.86580(18) 0.2911(3) 0.29851(13) 0.0389(8) Uani 1 1 d . D .
H48A H 0.8579 0.2244 0.2851 0.047 Uiso 1 1 calc R . .
C51 C 0.75383(17) 0.2755(2) 0.41473(12) 0.0335(8) Uani 1 1 d . . .
C52 C 0.81915(18) 0.2801(3) 0.45061(13) 0.0393(8) Uani 1 1 d . E .
H52A H 0.8641 0.2787 0.4380 0.047 Uiso 1 1 calc R . .
C53 C 0.8206(2) 0.2866(3) 0.50362(14) 0.0451(9) Uani 1 1 d . . .
C54 C 0.7558(2) 0.2937(3) 0.52365(14) 0.0514(10) Uani 1 1 d . E .
H54A H 0.7566 0.3011 0.5597 0.062 Uiso 1 1 calc R . .
C55 C 0.69044(19) 0.2897(3) 0.48962(13) 0.0424(9) Uani 1 1 d . . .
C56 C 0.68927(18) 0.2788(2) 0.43636(13) 0.0365(8) Uani 1 1 d . E .
H56A H 0.6437 0.2735 0.4141 0.044 Uiso 1 1 calc R . .
B1 B 0.7561(2) 0.2590(3) 0.35264(15) 0.0342(9) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.899(3) . ?
Fe1 N1 1.933(3) . ?
Fe1 C17 2.059(3) . ?
Fe1 P3' 2.203(3) . ?
Fe1 P2 2.226(3) . ?
Fe1 P1' 2.272(3) . ?
Fe1 P1 2.317(2) . ?
Fe1 P3 2.367(3) . ?
Fe1 P2' 2.367(4) . ?
P1 C18 1.831(8) . ?
P1 C20 1.826(13) . ?
P1 C19 1.845(11) . ?
P1' C18' 1.827(11) . ?
P1' C20' 1.816(16) . ?
P1' C19' 1.843(15) . ?
P2 C22 1.825(7) . ?
P2 C21 1.829(8) . ?
P2 C23 1.827(9) . ?
P2' C23' 1.806(13) . ?
P2' C22' 1.829(9) . ?
P2' C21' 1.832(9) . ?
P3 C26 1.816(10) . ?
P3 C25 1.826(8) . ?
P3 C24 1.826(8) . ?
P3' C26' 1.826(12) . ?
P3' C25' 1.824(12) . ?
P3' C24' 1.838(11) . ?
N1 C11 1.307(5) . ?
N1 C10 1.392(5) . ?
C1 C5 1.465(5) . ?
C1 C2 1.525(5) . ?
C2 C4 1.538(6) . ?
C2 C3 1.555(6) . ?
C5 C10 1.394(5) . ?
C5 C6 1.46(2) . ?
C5 C6' 1.36(4) . ?
C6 C7 1.22(5) . ?
C7 C8 1.46(4) . ?
C8 C9 1.39(3) . ?
C9 C10 1.409(14) . ?
C6' C7' 1.65(7) . ?
C7' C8' 1.28(5) . ?
C8' C9' 1.34(3) . ?
C9' C10 1.472(19) . ?
C11 C12 1.402(6) . ?
C12 C13 1.409(5) . ?
C12 C17 1.415(5) . ?
C13 C14 1.350(7) . ?
C14 C15 1.360(7) . ?
C15 C16 1.374(6) . ?
C16 C17 1.401(5) . ?
C33 F2 1.279(5) . ?
C33 F3 1.326(5) . ?
C33 F1 1.333(5) . ?
C33 C29 1.495(5) . ?
C34 F6 1.310(11) . ?
C34 F5 1.311(10) . ?
C34 F4 1.326(11) . ?
C34 C31 1.533(11) . ?
C34' F5' 1.318(13) . ?
C34' F4' 1.327(14) . ?
C34' F6' 1.326(13) . ?
C34' C31 1.40(2) . ?
C41 F8 1.273(9) . ?
C41 F7 1.309(11) . ?
C41 F9 1.298(11) . ?
C41 C37 1.505(12) . ?
C41' F8' 1.288(15) . ?
C41' F9' 1.304(15) . ?
C41' F7' 1.321(14) . ?
C41' C37 1.47(2) . ?
C42 F12 1.302(10) . ?
C42 F11 1.297(9) . ?
C42 F10 1.311(11) . ?
C42 C39 1.526(10) . ?
C42' F11' 1.304(15) . ?
C42' F10' 1.323(15) . ?
C42' F12' 1.317(15) . ?
C42' C39 1.42(3) . ?
C49 F14 1.287(11) . ?
C49 F13 1.315(10) . ?
C49 F15 1.294(10) . ?
C49 C45 1.481(14) . ?
C49' F14' 1.286(14) . ?
C49' F15' 1.321(15) . ?
C49' F13' 1.310(15) . ?
C49' C45 1.50(2) . ?
C50 F16 1.310(4) . ?
C50 F17 1.313(4) . ?
C50 F18 1.340(5) . ?
C50 C47 1.488(5) . ?
C57 F20 1.293(10) . ?
C57 F19 1.318(11) . ?
C57 F21 1.313(9) . ?
C57 C53 1.530(9) . ?
C57' F20' 1.300(15) . ?
C57' F21' 1.322(15) . ?
C57' F19' 1.330(15) . ?
C57' C53 1.41(2) . ?
C58 F23 1.318(4) . ?
C58 F22 1.331(4) . ?
C58 F24 1.335(5) . ?
C58 C55 1.490(5) . ?
C27 C28 1.393(4) . ?
C27 C32 1.398(4) . ?
C27 B1 1.647(5) . ?
C28 C29 1.387(5) . ?
C29 C30 1.381(5) . ?
C30 C31 1.376(5) . ?
C31 C32 1.391(5) . ?
C35 C40 1.392(5) . ?
C35 C36 1.401(5) . ?
C35 B1 1.638(5) . ?
C36 C37 1.386(5) . ?
C37 C38 1.381(5) . ?
C38 C39 1.367(5) . ?
C39 C40 1.388(5) . ?
C43 C48 1.389(5) . ?
C43 C44 1.396(5) . ?
C43 B1 1.642(5) . ?
C44 C45 1.388(5) . ?
C45 C46 1.382(5) . ?
C46 C47 1.385(5) . ?
C47 C48 1.385(5) . ?
C51 C52 1.396(4) . ?
C51 C56 1.398(4) . ?
C51 B1 1.635(5) . ?
C52 C53 1.376(5) . ?
C53 C54 1.382(5) . ?
C54 C55 1.372(5) . ?
C55 C56 1.388(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 N1 83.34(14) . . ?
C1 Fe1 C17 163.36(15) . . ?
N1 Fe1 C17 80.04(14) . . ?
C1 Fe1 P3' 99.78(15) . . ?
N1 Fe1 P3' 97.1(2) . . ?
C17 Fe1 P3' 83.10(14) . . ?
C1 Fe1 P2 92.87(12) . . ?
N1 Fe1 P2 96.52(16) . . ?
C17 Fe1 P2 88.28(13) . . ?
P3' Fe1 P2 162.4(2) . . ?
C1 Fe1 P1' 92.71(14) . . ?
N1 Fe1 P1' 167.89(18) . . ?
C17 Fe1 P1' 103.42(14) . . ?
P3' Fe1 P1' 94.9(2) . . ?
P2 Fe1 P1' 72.18(17) . . ?
C1 Fe1 P1 104.46(12) . . ?
N1 Fe1 P1 167.04(14) . . ?
C17 Fe1 P1 92.03(12) . . ?
P3' Fe1 P1 71.6(2) . . ?
P2 Fe1 P1 93.45(14) . . ?
P1' Fe1 P1 24.71(9) . . ?
C1 Fe1 P3 90.53(13) . . ?
N1 Fe1 P3 79.34(14) . . ?
C17 Fe1 P3 87.16(12) . . ?
P3' Fe1 P3 19.15(12) . . ?
P2 Fe1 P3 174.32(13) . . ?
P1' Fe1 P3 112.23(16) . . ?
P1 Fe1 P3 90.11(13) . . ?
C1 Fe1 P2' 93.90(13) . . ?
N1 Fe1 P2' 78.71(18) . . ?
C17 Fe1 P2' 82.15(13) . . ?
P3' Fe1 P2' 165.15(13) . . ?
P2 Fe1 P2' 18.10(8) . . ?
P1' Fe1 P2' 90.2(2) . . ?
P1 Fe1 P2' 110.57(17) . . ?
P3 Fe1 P2' 156.93(17) . . ?
C18 P1 C20 96.0(9) . . ?
C18 P1 C19 97.6(7) . . ?
C20 P1 C19 98.7(9) . . ?
C18 P1 Fe1 117.3(3) . . ?
C20 P1 Fe1 124.7(8) . . ?
C19 P1 Fe1 117.2(7) . . ?
C18' P1' C20' 97.8(14) . . ?
C18' P1' C19' 97.7(11) . . ?
C20' P1' C19' 98.7(12) . . ?
C18' P1' Fe1 119.5(4) . . ?
C20' P1' Fe1 116.2(13) . . ?
C19' P1' Fe1 122.3(10) . . ?
C22 P2 C21 99.4(5) . . ?
C22 P2 C23 100.6(7) . . ?
C21 P2 C23 99.3(8) . . ?
C22 P2 Fe1 119.9(3) . . ?
C21 P2 Fe1 112.5(3) . . ?
C23 P2 Fe1 121.3(7) . . ?
C23' P2' C22' 99.0(11) . . ?
C23' P2' C21' 103.7(10) . . ?
C22' P2' C21' 97.5(6) . . ?
C23' P2' Fe1 117.1(11) . . ?
C22' P2' Fe1 115.2(4) . . ?
C21' P2' Fe1 120.6(4) . . ?
C26 P3 C25 103.3(8) . . ?
C26 P3 C24 98.2(6) . . ?
C25 P3 C24 98.8(6) . . ?
C26 P3 Fe1 119.2(7) . . ?
C25 P3 Fe1 119.6(5) . . ?
C24 P3 Fe1 114.0(3) . . ?
C26' P3' C25' 99.8(10) . . ?
C26' P3' C24' 101.8(10) . . ?
C25' P3' C24' 99.2(7) . . ?
C26' P3' Fe1 118.5(10) . . ?
C25' P3' Fe1 116.9(6) . . ?
C24' P3' Fe1 117.3(6) . . ?
C11 N1 C10 125.5(3) . . ?
C11 N1 Fe1 118.4(3) . . ?
C10 N1 Fe1 116.1(2) . . ?
C5 C1 C2 116.0(3) . . ?
C5 C1 Fe1 112.8(2) . . ?
C2 C1 Fe1 131.0(3) . . ?
C1 C2 C4 115.6(3) . . ?
C1 C2 C3 113.1(3) . . ?
C4 C2 C3 109.8(4) . . ?
C10 C5 C6 113.1(13) . . ?
C10 C5 C6' 123(2) . . ?
C6 C5 C6' 10(4) . . ?
C10 C5 C1 114.9(3) . . ?
C6 C5 C1 131.9(13) . . ?
C6' C5 C1 122(2) . . ?
C7 C6 C5 130(2) . . ?
C6 C7 C8 113(2) . . ?
C7 C8 C9 126(2) . . ?
C8 C9 C10 112.9(15) . . ?
C5 C6' C7' 107(3) . . ?
C8' C7' C6' 131(3) . . ?
C9' C8' C7' 113(2) . . ?
C8' C9' C10 122.8(15) . . ?
N1 C10 C5 112.6(3) . . ?
N1 C10 C9 123.4(8) . . ?
C5 C10 C9 122.5(7) . . ?
N1 C10 C9' 123.7(8) . . ?
C5 C10 C9' 119.9(7) . . ?
C9 C10 C9' 29.5(7) . . ?
N1 C11 C12 116.4(4) . . ?
C11 C12 C13 122.9(4) . . ?
C11 C12 C17 114.3(3) . . ?
C13 C12 C17 122.8(4) . . ?
C14 C13 C12 120.4(5) . . ?
C13 C14 C15 118.6(4) . . ?
C14 C15 C16 121.7(4) . . ?
C15 C16 C17 123.3(4) . . ?
C16 C17 C12 113.1(3) . . ?
C16 C17 Fe1 136.0(3) . . ?
C12 C17 Fe1 110.8(3) . . ?
F2 C33 F3 111.8(4) . . ?
F2 C33 F1 103.9(4) . . ?
F3 C33 F1 101.0(4) . . ?
F2 C33 C29 114.6(4) . . ?
F3 C33 C29 111.6(4) . . ?
F1 C33 C29 112.8(4) . . ?
F6 C34 F5 106.5(11) . . ?
F6 C34 F4 105.4(11) . . ?
F5 C34 F4 104.9(11) . . ?
F6 C34 C31 113.8(11) . . ?
F5 C34 C31 111.8(11) . . ?
F4 C34 C31 113.8(11) . . ?
F5' C34' F4' 104.1(16) . . ?
F5' C34' F6' 102.6(17) . . ?
F4' C34' F6' 104.6(17) . . ?
F5' C34' C31 114.2(16) . . ?
F4' C34' C31 116.2(17) . . ?
F6' C34' C31 113.7(17) . . ?
F8 C41 F7 104.8(9) . . ?
F8 C41 F9 107.7(10) . . ?
F7 C41 F9 107.4(10) . . ?
F8 C41 C37 113.6(8) . . ?
F7 C41 C37 113.0(8) . . ?
F9 C41 C37 109.9(9) . . ?
F8' C41' F9' 103.5(19) . . ?
F8' C41' F7' 102.7(15) . . ?
F9' C41' F7' 104.7(18) . . ?
F8' C41' C37 117.4(16) . . ?
F9' C41' C37 114.3(17) . . ?
F7' C41' C37 112.8(16) . . ?
F12 C42 F11 106.7(8) . . ?
F12 C42 F10 106.1(10) . . ?
F11 C42 F10 106.6(9) . . ?
F12 C42 C39 113.9(8) . . ?
F11 C42 C39 112.6(8) . . ?
F10 C42 C39 110.5(8) . . ?
F11' C42' F10' 102.3(18) . . ?
F11' C42' F12' 103.3(19) . . ?
F10' C42' F12' 104(2) . . ?
F11' C42' C39 117.9(18) . . ?
F10' C42' C39 114.2(18) . . ?
F12' C42' C39 113.5(17) . . ?
F14 C49 F13 104.6(10) . . ?
F14 C49 F15 106.1(10) . . ?
F13 C49 F15 106.7(11) . . ?
F14 C49 C45 114.8(9) . . ?
F13 C49 C45 110.7(8) . . ?
F15 C49 C45 113.2(9) . . ?
F14' C49' F15' 104.6(17) . . ?
F14' C49' F13' 105.0(17) . . ?
F15' C49' F13' 102.7(15) . . ?
F14' C49' C45 112.0(15) . . ?
F15' C49' C45 114.0(14) . . ?
F13' C49' C45 117.2(14) . . ?
F16 C50 F17 107.5(3) . . ?
F16 C50 F18 104.3(4) . . ?
F17 C50 F18 105.2(4) . . ?
F16 C50 C47 113.1(3) . . ?
F17 C50 C47 113.9(3) . . ?
F18 C50 C47 112.0(3) . . ?
F20 C57 F19 104.6(10) . . ?
F20 C57 F21 109.5(9) . . ?
F19 C57 F21 105.7(8) . . ?
F20 C57 C53 112.2(9) . . ?
F19 C57 C53 112.9(6) . . ?
F21 C57 C53 111.4(8) . . ?
F20' C57' F21' 101.8(17) . . ?
F20' C57' F19' 104.4(17) . . ?
F21' C57' F19' 102.1(18) . . ?
F20' C57' C53 121.4(16) . . ?
F21' C57' C53 113.3(16) . . ?
F19' C57' C53 111.8(15) . . ?
F23 C58 F22 105.3(3) . . ?
F23 C58 F24 105.6(3) . . ?
F22 C58 F24 105.9(4) . . ?
F23 C58 C55 114.0(3) . . ?
F22 C58 C55 113.2(3) . . ?
F24 C58 C55 112.3(3) . . ?
C28 C27 C32 115.3(3) . . ?
C28 C27 B1 120.4(3) . . ?
C32 C27 B1 124.1(3) . . ?
C29 C28 C27 123.3(3) . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 C33 121.3(3) . . ?
C28 C29 C33 118.9(3) . . ?
C31 C30 C29 118.7(4) . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 C34' 120.5(7) . . ?
C32 C31 C34' 118.4(7) . . ?
C30 C31 C34 120.3(6) . . ?
C32 C31 C34 118.7(6) . . ?
C34' C31 C34 2.2(13) . . ?
C31 C32 C27 121.9(3) . . ?
C40 C35 C36 115.2(3) . . ?
C40 C35 B1 122.7(3) . . ?
C36 C35 B1 121.3(3) . . ?
C37 C36 C35 122.9(3) . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 C41' 123.1(7) . . ?
C36 C37 C41' 116.5(7) . . ?
C38 C37 C41 120.0(5) . . ?
C36 C37 C41 120.1(5) . . ?
C41' C37 C41 8.0(10) . . ?
C39 C38 C37 118.7(3) . . ?
C38 C39 C40 121.2(4) . . ?
C38 C39 C42' 121.5(8) . . ?
C40 C39 C42' 117.3(8) . . ?
C38 C39 C42 119.7(5) . . ?
C40 C39 C42 119.1(5) . . ?
C42' C39 C42 3.4(12) . . ?
C39 C40 C35 122.1(3) . . ?
C48 C43 C44 115.2(3) . . ?
C48 C43 B1 124.1(3) . . ?
C44 C43 B1 120.4(3) . . ?
C45 C44 C43 122.5(3) . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 C49' 117.5(7) . . ?
C44 C45 C49' 121.7(7) . . ?
C46 C45 C49 120.6(5) . . ?
C44 C45 C49 118.7(5) . . ?
C49' C45 C49 7.1(9) . . ?
C45 C46 C47 118.1(3) . . ?
C48 C47 C46 120.3(3) . . ?
C48 C47 C50 119.7(3) . . ?
C46 C47 C50 120.0(3) . . ?
C47 C48 C43 123.2(3) . . ?
C52 C51 C56 115.3(3) . . ?
C52 C51 B1 120.3(3) . . ?
C56 C51 B1 124.3(3) . . ?
C53 C52 C51 122.9(3) . . ?
C52 C53 C54 120.4(3) . . ?
C52 C53 C57' 123.8(9) . . ?
C54 C53 C57' 115.7(8) . . ?
C52 C53 C57 117.3(5) . . ?
C54 C53 C57 122.3(5) . . ?
C57' C53 C57 7.5(9) . . ?
C55 C54 C53 118.4(3) . . ?
C54 C55 C56 120.9(3) . . ?
C54 C55 C58 120.1(3) . . ?
C56 C55 C58 119.0(3) . . ?
C55 C56 C51 122.0(3) . . ?
C51 B1 C35 114.3(3) . . ?
C51 B1 C43 110.8(3) . . ?
C35 B1 C43 102.7(3) . . ?
C51 B1 C27 104.4(3) . . ?
C35 B1 C27 113.7(3) . . ?
C43 B1 C27 111.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        23.57
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.048
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_as13
_database_code_depnum_ccdc_archive 'CCDC 1057829'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C25 H38 Fe N P3, C4 H10 O'
_chemical_formula_sum            'C61 H60 B F24 Fe N O P3'
_chemical_formula_weight         1438.67

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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.963(5)
_cell_length_b                   17.492(6)
_cell_length_c                   19.586(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.869(14)
_cell_angle_gamma                90.00
_cell_volume                     6824(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    5387
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.36

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2932
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_T_max  0.9615
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21278
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         23.26
_reflns_number_total             5076
_reflns_number_gt                3684
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SAINT+'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 Disordered solvent was SQEEZEd. CF3 groups are disordered in an usual way.
;
# SQUEEZE RESULTS 
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 186 53 ' '
2 0.500 0.500 0.000 186 53 ' '
_platon_squeeze_details          
;
;



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0933P)²+13.1222P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5076
_refine_ls_number_parameters     522
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.1923
_refine_ls_wR_factor_gt          0.1825
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.009


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24355(4) 0.0000 0.27376(5) 0.0324(3) Uani 1 2 d S . .
P1 P 0.18445(9) 0.0000 0.36947(10) 0.0489(5) Uani 1 2 d S . .
P2 P 0.26306(7) 0.12776(8) 0.28273(8) 0.0480(4) Uani 1 1 d . . .
N1 N 0.2910(3) 0.0000 0.1900(3) 0.0445(15) Uani 1 2 d S . .
C1 C 0.3444(3) 0.0000 0.3129(4) 0.0381(16) Uani 1 2 d S . .
C2 C 0.3755(4) 0.0000 0.3787(4) 0.0501(19) Uani 1 2 d S . .
H2A H 0.3486 0.0000 0.4162 0.060 Uiso 1 2 calc SR . .
C3 C 0.4453(4) 0.0000 0.3908(4) 0.058(2) Uani 1 2 d S . .
H3A H 0.4644 0.0000 0.4359 0.070 Uiso 1 2 calc SR . .
C4 C 0.4866(3) 0.0000 0.3363(5) 0.054(2) Uani 1 2 d S . .
H4A H 0.5335 0.0000 0.3447 0.064 Uiso 1 2 calc SR . .
C5 C 0.4586(3) 0.0000 0.2699(4) 0.0448(18) Uani 1 2 d S . .
H5A H 0.4858 0.0000 0.2325 0.054 Uiso 1 2 calc SR . .
C6 C 0.3874(3) 0.0000 0.2595(4) 0.0386(16) Uani 1 2 d S . .
C7 C 0.3565(4) 0.0000 0.1923(4) 0.0453(18) Uani 1 2 d S . .
H7A H 0.3810 0.0000 0.1529 0.054 Uiso 1 2 calc SR . .
C8 C 0.2509(4) 0.0000 0.1253(4) 0.091(4) Uani 1 2 d S . .
H8A H 0.2614 -0.0447 0.0996 0.109 Uiso 0.50 1 d P . .
C9 C 0.1807(4) 0.0000 0.1386(4) 0.073(3) Uani 1 2 d S . .
H9A H 0.1601 -0.0443 0.1174 0.088 Uiso 0.50 1 d P . .
C10 C 0.1675(3) 0.0000 0.2128(4) 0.0417(17) Uani 1 2 d S . .
C11 C 0.0923(3) 0.0000 0.2180(3) 0.0440(18) Uani 1 2 d S . .
C12 C 0.0559(3) 0.0665(4) 0.2166(4) 0.0658(17) Uani 1 1 d . . .
H12A H 0.0786 0.1136 0.2164 0.079 Uiso 1 1 calc R . .
C13 C -0.0151(3) 0.0660(4) 0.2154(4) 0.0673(18) Uani 1 1 d . . .
H13A H -0.0386 0.1125 0.2145 0.081 Uiso 1 1 calc R . .
C14 C -0.0490(4) 0.0000 0.2156(4) 0.050(2) Uani 1 2 d S . .
H14A H -0.0960 0.0000 0.2158 0.060 Uiso 1 2 calc SR . .
C15 C 0.1258(3) 0.0784(5) 0.3828(3) 0.081(2) Uani 1 1 d . . .
H15C H 0.1047 0.0704 0.4254 0.122 Uiso 1 1 calc R . .
H15B H 0.0917 0.0798 0.3451 0.122 Uiso 1 1 calc R . .
H15A H 0.1501 0.1265 0.3849 0.122 Uiso 1 1 calc R . .
C16 C 0.2286(4) 0.0000 0.4564(4) 0.081(3) Uani 1 2 d S . .
H16A H 0.1962 0.0000 0.4902 0.122 Uiso 1 2 d S . .
H16B H 0.2563 -0.0448 0.4616 0.122 Uiso 0.50 1 d P . .
C17 C 0.2874(3) 0.1692(4) 0.3654(4) 0.085(2) Uani 1 1 d . . .
H17C H 0.2937 0.2239 0.3604 0.128 Uiso 1 1 calc R . .
H17B H 0.3291 0.1462 0.3836 0.128 Uiso 1 1 calc R . .
H17A H 0.2526 0.1598 0.3966 0.128 Uiso 1 1 calc R . .
C18 C 0.3286(3) 0.1676(4) 0.2332(4) 0.087(2) Uani 1 1 d . . .
H18C H 0.3320 0.2222 0.2414 0.131 Uiso 1 1 calc R . .
H18B H 0.3177 0.1584 0.1849 0.131 Uiso 1 1 calc R . .
H18A H 0.3712 0.1435 0.2469 0.131 Uiso 1 1 calc R . .
C19 C 0.1953(3) 0.1914(3) 0.2518(4) 0.076(2) Uani 1 1 d . . .
H19C H 0.2095 0.2441 0.2583 0.114 Uiso 1 1 calc R . .
H19B H 0.1561 0.1820 0.2772 0.114 Uiso 1 1 calc R . .
H19A H 0.1844 0.1820 0.2036 0.114 Uiso 1 1 calc R . .
B1 B 0.2182(3) 0.5000 0.2738(4) 0.0283(16) Uani 1 2 d S . .
C34 C 0.3080(3) 0.6427(4) 0.0715(3) 0.0657(17) Uani 1 1 d D . .
F1 F 0.2614(2) 0.6956(2) 0.0785(3) 0.1083(16) Uani 1 1 d D . .
F2 F 0.3162(3) 0.6392(3) 0.0055(2) 0.1129(16) Uani 1 1 d D . .
F3 F 0.3627(2) 0.6739(3) 0.1010(3) 0.1143(17) Uani 1 1 d D . .
C35 C 0.0333(2) 0.3109(3) 0.1915(3) 0.0456(13) Uani 1 1 d D . .
F4 F 0.06634(18) 0.2722(3) 0.1478(2) 0.0944(14) Uani 1 1 d D . .
F5 F 0.0022(2) 0.3658(2) 0.1552(2) 0.0935(14) Uani 1 1 d D . .
F6 F -0.0141(2) 0.2656(3) 0.2106(2) 0.0985(15) Uani 1 1 d D . .
C36 C 0.1099(6) 0.3175(9) 0.4402(8) 0.048(4) Uani 0.68(5) 1 d PDU A 1
F7 F 0.0572(7) 0.2757(12) 0.4489(12) 0.092(5) Uani 0.68(5) 1 d PDU A 1
F8 F 0.1079(10) 0.3744(7) 0.4834(6) 0.084(4) Uani 0.68(5) 1 d PDU A 1
F9 F 0.1642(7) 0.2780(11) 0.4606(11) 0.100(5) Uani 0.68(5) 1 d PDU A 1
C36' C 0.1087(14) 0.3203(19) 0.4356(19) 0.060(8) Uani 0.32(5) 1 d PDU A 2
F7' F 0.075(2) 0.257(2) 0.443(2) 0.110(11) Uani 0.32(5) 1 d PDU A 2
F8' F 0.079(3) 0.371(2) 0.473(2) 0.138(12) Uani 0.32(5) 1 d PDU A 2
F9' F 0.1665(13) 0.305(3) 0.470(2) 0.104(10) Uani 0.32(5) 1 d PDU A 2
C37 C 0.4165(6) 0.6461(10) 0.3924(8) 0.046(4) Uani 0.57(3) 1 d PDU B 1
F10 F 0.4139(6) 0.6911(7) 0.3391(6) 0.073(3) Uani 0.57(3) 1 d PDU B 1
F11 F 0.3860(11) 0.6830(14) 0.4403(8) 0.097(5) Uani 0.57(3) 1 d PDU B 1
F12 F 0.4806(5) 0.6388(8) 0.4104(15) 0.103(6) Uani 0.57(3) 1 d PDU B 1
C37' C 0.4174(11) 0.6353(17) 0.3978(11) 0.062(6) Uani 0.43(3) 1 d PDU B 2
F10' F 0.3747(11) 0.6843(18) 0.4214(18) 0.105(7) Uani 0.43(3) 1 d PDU B 2
F11' F 0.4650(11) 0.6302(12) 0.4473(12) 0.088(6) Uani 0.43(3) 1 d PDU B 2
F12' F 0.446(2) 0.6721(18) 0.3494(10) 0.129(9) Uani 0.43(3) 1 d PDU B 2
C20 C 0.2454(3) 0.5000 0.1970(3) 0.0306(15) Uani 1 2 d S . .
C21 C 0.2614(2) 0.5675(3) 0.1636(2) 0.0365(11) Uani 1 1 d . . .
H21 H 0.2512 0.6146 0.1836 0.044 Uiso 1 1 calc R . .
C22 C 0.2916(2) 0.5676(3) 0.1023(3) 0.0456(13) Uani 1 1 d . . .
C23 C 0.3068(4) 0.5000 0.0712(4) 0.0481(19) Uani 1 2 d S . .
H23 H 0.3271 0.5000 0.0293 0.058 Uiso 1 2 calc SR . .
C24 C 0.16862(19) 0.4275(2) 0.2877(2) 0.0273(10) Uani 1 1 d . . .
C25 C 0.1252(2) 0.3971(2) 0.2370(2) 0.0303(10) Uani 1 1 d . . .
H25 H 0.1283 0.4139 0.1918 0.036 Uiso 1 1 calc R . .
C26 C 0.0765(2) 0.3421(3) 0.2502(2) 0.0334(11) Uani 1 1 d . . .
C27 C 0.0705(2) 0.3154(3) 0.3155(2) 0.0376(12) Uani 1 1 d . A .
H27 H 0.0380 0.2786 0.3247 0.045 Uiso 1 1 calc R . .
C28 C 0.1140(2) 0.3446(3) 0.3676(2) 0.0366(11) Uani 1 1 d . . .
C29 C 0.1617(2) 0.3990(3) 0.3525(2) 0.0325(10) Uani 1 1 d . A .
H29 H 0.1908 0.4175 0.3885 0.039 Uiso 1 1 calc R . .
C30 C 0.2867(3) 0.5000 0.3237(3) 0.0283(14) Uani 1 2 d S . .
C31 C 0.3211(2) 0.5668(3) 0.3420(2) 0.0321(10) Uani 1 1 d . B .
H31 H 0.3007 0.6138 0.3300 0.039 Uiso 1 1 calc R . .
C32 C 0.3839(2) 0.5677(3) 0.3769(2) 0.0346(11) Uani 1 1 d . . .
C33 C 0.4157(3) 0.5000 0.3949(3) 0.0362(16) Uani 1 2 d S . .
H33 H 0.4580 0.5000 0.4189 0.043 Uiso 1 2 calc SR . .
O1S O 0.1150(4) 0.5000 -0.0186(4) 0.112(3) Uani 1 2 d S . .
C1S C 0.1042(5) 0.4326(9) 0.0209(5) 0.158(6) Uani 1 1 d . . .
H1SA H 0.0578 0.4311 0.0342 0.190 Uiso 1 1 calc R . .
H1SC H 0.1344 0.4323 0.0624 0.190 Uiso 1 1 calc R . .
C2S C 0.1176(6) 0.3663(8) -0.0220(6) 0.164(6) Uani 1 1 d . . .
H2SA H 0.1116 0.3197 0.0038 0.246 Uiso 1 1 calc R . .
H2SB H 0.1634 0.3689 -0.0356 0.246 Uiso 1 1 calc R . .
H2SC H 0.0868 0.3665 -0.0624 0.246 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C10 1.867(7) . ?
Fe1 N1 1.949(6) . ?
Fe1 C1 2.106(6) . ?
Fe1 P2 2.2732(16) 6 ?
Fe1 P2 2.2733(16) . ?
Fe1 P1 2.281(2) . ?
P1 C15 1.832(6) . ?
P1 C15 1.833(6) 6 ?
P1 C16 1.864(8) . ?
P2 C17 1.811(7) . ?
P2 C19 1.823(5) . ?
P2 C18 1.820(7) . ?
N1 C7 1.307(9) . ?
N1 C8 1.452(10) . ?
C1 C2 1.392(10) . ?
C1 C6 1.396(10) . ?
C2 C3 1.397(10) . ?
C3 C4 1.391(11) . ?
C4 C5 1.382(11) . ?
C5 C6 1.421(9) . ?
C6 C7 1.417(10) . ?
C8 C9 1.441(12) . ?
C9 C10 1.494(11) . ?
C10 C11 1.512(10) . ?
C11 C12 1.372(7) . ?
C11 C12 1.372(7) 6 ?
C12 C13 1.414(8) . ?
C13 C14 1.339(7) . ?
C14 C13 1.339(7) 6 ?
B1 C30 1.627(9) . ?
B1 C20 1.632(9) . ?
B1 C24 1.643(6) 6_565 ?
B1 C24 1.643(6) . ?
C34 F2 1.316(6) . ?
C34 F1 1.327(7) . ?
C34 F3 1.318(7) . ?
C34 C22 1.489(8) . ?
C35 F4 1.304(6) . ?
C35 F6 1.310(6) . ?
C35 F5 1.325(6) . ?
C35 C26 1.493(7) . ?
C36 F7 1.302(10) . ?
C36 F8 1.309(10) . ?
C36 F9 1.323(10) . ?
C36 C28 1.506(17) . ?
C36' F7' 1.308(15) . ?
C36' F8' 1.313(15) . ?
C36' F9' 1.320(15) . ?
C36' C28 1.41(4) . ?
C37 F10 1.305(13) . ?
C37 F12 1.311(11) . ?
C37 F11 1.321(12) . ?
C37 C32 1.539(18) . ?
C37' F12' 1.313(15) . ?
C37' F10' 1.314(15) . ?
C37' F11' 1.312(15) . ?
C37' C32 1.41(3) . ?
C20 C21 1.397(6) 6_565 ?
C20 C21 1.397(6) . ?
C21 C22 1.381(7) . ?
C22 C23 1.373(6) . ?
C23 C22 1.373(6) 6_565 ?
C24 C29 1.379(6) . ?
C24 C25 1.379(6) . ?
C25 C26 1.403(6) . ?
C26 C27 1.374(7) . ?
C27 C28 1.391(6) . ?
C28 C29 1.393(6) . ?
C30 C31 1.389(5) . ?
C30 C31 1.389(5) 6_565 ?
C31 C32 1.387(6) . ?
C32 C33 1.378(6) . ?
C33 C32 1.378(6) 6_565 ?
O1S C1S 1.434(12) 6_565 ?
O1S C1S 1.434(12) . ?
C1S C2S 1.466(17) . ?

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
C10 Fe1 N1 83.2(3) . . ?
C10 Fe1 C1 161.6(3) . . ?
N1 Fe1 C1 78.4(3) . . ?
C10 Fe1 P2 100.20(4) . 6 ?
N1 Fe1 P2 88.54(5) . 6 ?
C1 Fe1 P2 79.47(4) . 6 ?
C10 Fe1 P2 100.20(4) . . ?
N1 Fe1 P2 88.54(5) . . ?
C1 Fe1 P2 79.47(4) . . ?
P2 Fe1 P2 158.89(8) 6 . ?
C10 Fe1 P1 94.8(2) . . ?
N1 Fe1 P1 177.94(17) . . ?
C1 Fe1 P1 103.7(2) . . ?
P2 Fe1 P1 91.83(5) 6 . ?
P2 Fe1 P1 91.83(5) . . ?
C15 P1 C15 96.9(5) . 6 ?
C15 P1 C16 97.9(3) . . ?
C15 P1 C16 97.9(3) 6 . ?
C15 P1 Fe1 119.2(2) . . ?
C15 P1 Fe1 119.2(2) 6 . ?
C16 P1 Fe1 120.8(3) . . ?
C17 P2 C19 101.6(3) . . ?
C17 P2 C18 99.4(4) . . ?
C19 P2 C18 97.7(3) . . ?
C17 P2 Fe1 119.8(3) . . ?
C19 P2 Fe1 117.1(2) . . ?
C18 P2 Fe1 117.5(2) . . ?
C7 N1 C8 121.4(6) . . ?
C7 N1 Fe1 121.0(5) . . ?
C8 N1 Fe1 117.6(5) . . ?
C2 C1 C6 115.8(6) . . ?
C2 C1 Fe1 133.8(5) . . ?
C6 C1 Fe1 110.4(5) . . ?
C1 C2 C3 122.3(7) . . ?
C4 C3 C2 120.4(7) . . ?
C5 C4 C3 119.9(6) . . ?
C4 C5 C6 118.1(7) . . ?
C1 C6 C7 116.5(6) . . ?
C1 C6 C5 123.5(7) . . ?
C7 C6 C5 120.0(6) . . ?
N1 C7 C6 113.8(6) . . ?
C9 C8 N1 109.2(7) . . ?
C8 C9 C10 114.3(6) . . ?
C9 C10 C11 107.9(6) . . ?
C9 C10 Fe1 115.7(5) . . ?
C11 C10 Fe1 136.4(5) . . ?
C12 C11 C12 116.1(7) . 6 ?
C12 C11 C10 121.8(4) . . ?
C12 C11 C10 121.8(4) 6 . ?
C11 C12 C13 121.6(6) . . ?
C14 C13 C12 120.8(6) . . ?
C13 C14 C13 119.2(7) . 6 ?
C30 B1 C20 103.6(5) . . ?
C30 B1 C24 113.1(3) . 6_565 ?
C20 B1 C24 113.2(3) . 6_565 ?
C30 B1 C24 113.1(3) . . ?
C20 B1 C24 113.2(3) . . ?
C24 B1 C24 101.1(5) 6_565 . ?
F2 C34 F1 105.6(5) . . ?
F2 C34 F3 107.1(5) . . ?
F1 C34 F3 103.4(6) . . ?
F2 C34 C22 113.7(6) . . ?
F1 C34 C22 113.6(5) . . ?
F3 C34 C22 112.7(5) . . ?
F4 C35 F6 106.2(5) . . ?
F4 C35 F5 105.4(5) . . ?
F6 C35 F5 105.6(4) . . ?
F4 C35 C26 113.8(4) . . ?
F6 C35 C26 113.1(4) . . ?
F5 C35 C26 112.0(4) . . ?
F7 C36 F8 106.3(10) . . ?
F7 C36 F9 108.7(11) . . ?
F8 C36 F9 105.2(10) . . ?
F7 C36 C28 113.3(14) . . ?
F8 C36 C28 112.1(12) . . ?
F9 C36 C28 110.7(12) . . ?
F7' C36' F8' 104(2) . . ?
F7' C36' F9' 103(2) . . ?
F8' C36' F9' 105(2) . . ?
F7' C36' C28 116(3) . . ?
F8' C36' C28 113(3) . . ?
F9' C36' C28 115(3) . . ?
F10 C37 F12 105.0(11) . . ?
F10 C37 F11 106.1(12) . . ?
F12 C37 F11 110.1(13) . . ?
F10 C37 C32 112.7(11) . . ?
F12 C37 C32 111.1(12) . . ?
F11 C37 C32 111.5(13) . . ?
F12' C37' F10' 105.2(19) . . ?
F12' C37' F11' 103.5(17) . . ?
F10' C37' F11' 103.9(18) . . ?
F12' C37' C32 115.2(19) . . ?
F10' C37' C32 110(2) . . ?
F11' C37' C32 117.7(19) . . ?
C21 C20 C21 115.3(6) 6_565 . ?
C21 C20 B1 122.1(3) 6_565 . ?
C21 C20 B1 122.1(3) . . ?
C22 C21 C20 122.4(5) . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 C34 121.3(5) . . ?
C21 C22 C34 118.2(5) . . ?
C22 C23 C22 118.9(7) . 6_565 ?
C29 C24 C25 115.2(4) . . ?
C29 C24 B1 122.0(4) . . ?
C25 C24 B1 122.4(4) . . ?
C24 C25 C26 122.8(4) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 C35 120.7(4) . . ?
C25 C26 C35 118.6(4) . . ?
C26 C27 C28 118.0(4) . . ?
C27 C28 C29 119.7(4) . . ?
C27 C28 C36' 120.0(12) . . ?
C29 C28 C36' 120.2(12) . . ?
C27 C28 C36 120.4(6) . . ?
C29 C28 C36 119.8(6) . . ?
C36' C28 C36 1.5(17) . . ?
C24 C29 C28 123.7(4) . . ?
C31 C30 C31 114.4(5) . 6_565 ?
C31 C30 B1 122.4(3) . . ?
C31 C30 B1 122.4(3) 6_565 . ?
C32 C31 C30 123.5(4) . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 C37' 116.5(10) . . ?
C31 C32 C37' 123.4(10) . . ?
C33 C32 C37 122.2(6) . . ?
C31 C32 C37 117.7(6) . . ?
C37' C32 C37 6.7(12) . . ?
C32 C33 C32 118.5(6) . 6_565 ?
C1S O1S C1S 110.6(12) 6_565 . ?
O1S C1S C2S 107.6(8) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.076
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_as2
_database_code_depnum_ccdc_archive 'CCDC 1057830'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C26 H33 Fe N2 P2'
_chemical_formula_sum            'C58 H45 B F24 Fe N2 P2'
_chemical_formula_weight         1354.56

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.6517(7)
_cell_length_b                   12.5655(4)
_cell_length_c                   25.3645(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.7450(10)
_cell_angle_gamma                90.00
_cell_volume                     5895.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.94

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2736
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8479
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49817
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.10
_diffrn_reflns_theta_max         26.37
_reflns_number_total             12059
_reflns_number_gt                8006
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SAINT+'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 There are eight more or less disordered CF3  groups in the structure.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0831P)²+8.8525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12059
_refine_ls_number_parameters     868
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1782
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.003


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27390(3) 0.74753(4) 0.01413(2) 0.03384(14) Uani 1 1 d . . .
P1 P 0.32605(7) 0.64008(9) -0.03313(5) 0.0514(3) Uani 1 1 d . . .
P2 P 0.22200(5) 0.85607(8) 0.06140(4) 0.0387(2) Uani 1 1 d . . .
N1 N 0.22428(18) 0.8300(3) -0.06024(13) 0.0446(8) Uani 1 1 d . . .
N2 N 0.2083(2) 0.6184(3) 0.02280(14) 0.0529(9) Uani 1 1 d . . .
C1 C 0.1615(2) 0.8099(3) -0.09982(17) 0.0479(9) Uani 1 1 d . . .
H1A H 0.1356 0.7493 -0.0959 0.057 Uiso 1 1 calc R . .
C2 C 0.1322(2) 0.8730(3) -0.14645(17) 0.0528(10) Uani 1 1 d . . .
H2A H 0.0871 0.8565 -0.1732 0.063 Uiso 1 1 calc R . .
C3 C 0.1705(3) 0.9608(3) -0.15299(16) 0.0518(11) Uani 1 1 d . . .
H3A H 0.1516 1.0063 -0.1839 0.062 Uiso 1 1 calc R . .
C4 C 0.2365(2) 0.9807(3) -0.11376(16) 0.0477(10) Uani 1 1 d . . .
H4A H 0.2642 1.0388 -0.1182 0.057 Uiso 1 1 calc R . .
C5 C 0.2626(2) 0.9146(3) -0.06706(16) 0.0444(9) Uani 1 1 d . . .
C6 C 0.3307(2) 0.9289(3) -0.02110(19) 0.0580(11) Uani 1 1 d . . .
H6A H 0.3707 0.9257 -0.0359 0.070 Uiso 1 1 calc R . .
H6B H 0.3312 0.9996 -0.0046 0.070 Uiso 1 1 calc R . .
C7 C 0.3417(2) 0.8493(3) 0.02211(18) 0.0527(10) Uani 1 1 d . . .
C8 C 0.4034(2) 0.8426(4) 0.07196(16) 0.0557(12) Uani 1 1 d . . .
C9 C 0.4638(2) 0.9157(4) 0.0919(2) 0.0581(11) Uani 1 1 d . . .
H9A H 0.4677 0.9751 0.0706 0.070 Uiso 1 1 calc R . .
C10 C 0.5144(2) 0.8953(4) 0.1424(2) 0.0644(13) Uani 1 1 d . . .
H10A H 0.5541 0.9416 0.1556 0.077 Uiso 1 1 calc R . .
C11 C 0.5106(3) 0.8124(5) 0.1746(2) 0.0726(14) Uani 1 1 d . . .
H11A H 0.5477 0.8023 0.2091 0.087 Uiso 1 1 calc R . .
C12 C 0.4566(2) 0.7450(4) 0.15909(19) 0.0614(12) Uani 1 1 d . . .
H12A H 0.4551 0.6887 0.1831 0.074 Uiso 1 1 calc R . .
C13 C 0.4016(2) 0.7554(3) 0.10810(18) 0.0476(9) Uani 1 1 d . . .
C14 C 0.3332(2) 0.6941(4) 0.08253(18) 0.0573(11) Uani 1 1 d . . .
C15 C 0.3126(3) 0.6066(4) 0.1052(2) 0.0678(13) Uani 1 1 d . . .
H15A H 0.3404 0.5762 0.1396 0.081 Uiso 1 1 calc R . .
C16 C 0.2424(2) 0.5654(3) 0.07023(16) 0.0451(9) Uani 1 1 d . . .
C17 C 0.2099(3) 0.4778(4) 0.08723(19) 0.0662(13) Uani 1 1 d . . .
H17A H 0.2339 0.4414 0.1208 0.079 Uiso 1 1 calc R . .
C18 C 0.1396(3) 0.4461(4) 0.0519(2) 0.0726(15) Uani 1 1 d . . .
H18A H 0.1154 0.3877 0.0606 0.087 Uiso 1 1 calc R . .
C19 C 0.1090(3) 0.5065(4) 0.0040(2) 0.0664(13) Uani 1 1 d . . .
H19A H 0.0623 0.4900 -0.0204 0.080 Uiso 1 1 calc R . .
C20 C 0.1447(3) 0.5871(4) -0.0078(2) 0.0657(13) Uani 1 1 d . . .
H20A H 0.1218 0.6246 -0.0412 0.079 Uiso 1 1 calc R . .
C21 C 0.2660(3) 0.5520(6) -0.0839(3) 0.128(3) Uani 1 1 d . . .
H21A H 0.2936 0.5097 -0.1016 0.192 Uiso 1 1 calc R . .
H21B H 0.2301 0.5935 -0.1121 0.192 Uiso 1 1 calc R . .
H21C H 0.2419 0.5052 -0.0653 0.192 Uiso 1 1 calc R . .
C22 C 0.3784(5) 0.7071(5) -0.0702(3) 0.120(3) Uani 1 1 d . . .
H22A H 0.3983 0.6547 -0.0891 0.180 Uiso 1 1 calc R . .
H22B H 0.4174 0.7468 -0.0438 0.180 Uiso 1 1 calc R . .
H22C H 0.3473 0.7556 -0.0977 0.180 Uiso 1 1 calc R . .
C23 C 0.3937(3) 0.5472(5) 0.0077(3) 0.0866(17) Uani 1 1 d . . .
H23A H 0.4119 0.5060 -0.0170 0.130 Uiso 1 1 calc R . .
H23B H 0.3723 0.4996 0.0279 0.130 Uiso 1 1 calc R . .
H23C H 0.4333 0.5861 0.0342 0.130 Uiso 1 1 calc R . .
C24 C 0.1904(3) 0.9828(3) 0.0280(2) 0.0645(13) Uani 1 1 d . . .
H24A H 0.1691 1.0236 0.0510 0.097 Uiso 1 1 calc R . .
H24B H 0.1543 0.9708 -0.0085 0.097 Uiso 1 1 calc R . .
H24C H 0.2307 1.0220 0.0238 0.097 Uiso 1 1 calc R . .
C25 C 0.2767(3) 0.8993(4) 0.13088(18) 0.0636(12) Uani 1 1 d . . .
H25A H 0.2481 0.9450 0.1462 0.095 Uiso 1 1 calc R . .
H25B H 0.3183 0.9384 0.1288 0.095 Uiso 1 1 calc R . .
H25C H 0.2929 0.8377 0.1549 0.095 Uiso 1 1 calc R . .
C26 C 0.1428(3) 0.8038(4) 0.0739(2) 0.0671(13) Uani 1 1 d . . .
H26A H 0.1250 0.8561 0.0942 0.101 Uiso 1 1 calc R . .
H26B H 0.1556 0.7390 0.0959 0.101 Uiso 1 1 calc R . .
H26C H 0.1055 0.7884 0.0384 0.101 Uiso 1 1 calc R . .
B1 B 0.23244(19) 0.2714(3) -0.24016(15) 0.0274(8) Uani 1 1 d . . .
C33 C 0.0791(3) 0.6099(3) -0.2505(2) 0.0633(12) Uani 1 1 d D . .
F1 F 0.09566(17) 0.6002(2) -0.19548(13) 0.0823(9) Uani 1 1 d D . .
F2 F 0.1152(3) 0.6921(2) -0.2582(2) 0.163(2) Uani 1 1 d D . .
F3 F 0.0104(2) 0.6370(3) -0.26806(16) 0.1253(16) Uani 1 1 d D . .
C34 C 0.0318(5) 0.3839(11) -0.4209(4) 0.059(7) Uani 0.62(4) 1 d PD A 1
F4 F 0.0018(14) 0.4688(15) -0.4495(4) 0.114(5) Uani 0.62(4) 1 d PD A 1
F5 F -0.0190(8) 0.3125(19) -0.4259(5) 0.114(5) Uani 0.62(4) 1 d PD A 1
F6 F 0.0721(6) 0.3420(10) -0.4473(5) 0.067(3) Uani 0.62(4) 1 d PD A 1
C34' C 0.0302(8) 0.3763(13) -0.4187(6) 0.059(12) Uani 0.38(4) 1 d PD A 2
F4' F -0.0262(10) 0.4392(16) -0.4406(9) 0.081(5) Uani 0.38(4) 1 d PD A 2
F5' F -0.0004(13) 0.2822(13) -0.4231(8) 0.087(6) Uani 0.38(4) 1 d PD A 2
F6' F 0.0671(12) 0.378(4) -0.4532(10) 0.134(11) Uani 0.38(4) 1 d PD A 2
C41 C 0.0617(2) -0.0447(3) -0.33010(16) 0.0467(9) Uani 1 1 d D . .
F7 F 0.01899(13) 0.0282(2) -0.36301(12) 0.0774(8) Uani 1 1 d D . .
F8 F 0.06160(14) -0.1275(3) -0.36236(14) 0.0924(11) Uani 1 1 d D . .
F9 F 0.02831(13) -0.0757(2) -0.29528(12) 0.0716(8) Uani 1 1 d D . .
C42 C 0.3249(2) -0.1097(3) -0.23555(18) 0.0501(10) Uani 1 1 d D . .
F10 F 0.31080(17) -0.2059(2) -0.25646(18) 0.1133(14) Uani 1 1 d D . .
F11 F 0.34998(17) -0.1168(3) -0.18003(12) 0.0888(10) Uani 1 1 d D . .
F12 F 0.38215(13) -0.0765(2) -0.24802(11) 0.0707(8) Uani 1 1 d D . .
C49 C 0.1352(2) 0.2427(3) -0.07664(16) 0.0451(9) Uani 1 1 d D . .
F13 F 0.09588(17) 0.1578(3) -0.09720(16) 0.1088(13) Uani 1 1 d D . .
F14 F 0.15180(14) 0.2359(2) -0.02157(10) 0.0709(8) Uani 1 1 d D . .
F15 F 0.09243(15) 0.3260(3) -0.09198(13) 0.0888(10) Uani 1 1 d D . .
C50 C 0.40245(19) 0.2466(3) -0.03409(14) 0.0386(8) Uani 1 1 d D . .
F16 F 0.42624(13) 0.1469(2) -0.02419(12) 0.0721(8) Uani 1 1 d D . .
F17 F 0.40886(13) 0.2881(2) 0.01536(9) 0.0607(7) Uani 1 1 d D . .
F18 F 0.44986(11) 0.2969(2) -0.05196(9) 0.0600(7) Uani 1 1 d D . .
C57 C 0.4448(4) 0.5353(4) -0.2038(3) 0.041(4) Uani 0.752(19) 1 d PD B 1
F19 F 0.4554(5) 0.5228(8) -0.1504(3) 0.086(3) Uani 0.752(19) 1 d PD B 1
F20 F 0.5101(2) 0.5407(6) -0.2067(3) 0.069(2) Uani 0.752(19) 1 d PD B 1
F21 F 0.4147(5) 0.6281(4) -0.2175(5) 0.103(4) Uani 0.752(19) 1 d PD B 1
C57' C 0.4379(12) 0.5394(14) -0.2045(7) 0.08(2) Uani 0.248(19) 1 d PD B 2
F19' F 0.481(2) 0.507(2) -0.1549(11) 0.143(16) Uani 0.248(19) 1 d PD B 2
F20' F 0.477(3) 0.596(3) -0.2274(12) 0.141(19) Uani 0.248(19) 1 d PD B 2
F21' F 0.3959(12) 0.6077(19) -0.1910(14) 0.107(9) Uani 0.248(19) 1 d PD B 2
C58 C 0.3893(2) 0.2899(3) -0.36658(15) 0.0431(9) Uani 1 1 d D B .
F22 F 0.3530(2) 0.3453(3) -0.41124(10) 0.0969(12) Uani 1 1 d D . .
F23 F 0.3738(2) 0.1893(2) -0.37803(13) 0.0880(10) Uani 1 1 d D . .
F24 F 0.45746(16) 0.2992(3) -0.36345(13) 0.0943(11) Uani 1 1 d D . .
C27 C 0.16599(16) 0.3514(3) -0.27300(14) 0.0310(7) Uani 1 1 d . . .
C28 C 0.14760(18) 0.4412(3) -0.24833(15) 0.0362(8) Uani 1 1 d . . .
H28A H 0.1721 0.4544 -0.2101 0.043 Uiso 1 1 calc R . .
C29 C 0.0940(2) 0.5120(3) -0.27853(17) 0.0434(9) Uani 1 1 d . . .
C30 C 0.05584(19) 0.4947(3) -0.33463(17) 0.0449(9) Uani 1 1 d . A .
H30A H 0.0187 0.5413 -0.3548 0.054 Uiso 1 1 calc R . .
C31 C 0.07356(18) 0.4073(3) -0.36032(15) 0.0393(8) Uani 1 1 d D . .
C32 C 0.12841(17) 0.3391(3) -0.33003(14) 0.0342(8) Uani 1 1 d . A .
H32A H 0.1408 0.2819 -0.3489 0.041 Uiso 1 1 calc R . .
C35 C 0.21599(16) 0.1465(3) -0.25962(12) 0.0274(7) Uani 1 1 d . . .
C36 C 0.14709(17) 0.1038(3) -0.28720(13) 0.0315(7) Uani 1 1 d . . .
H36A H 0.1068 0.1494 -0.2973 0.038 Uiso 1 1 calc R . .
C37 C 0.13640(18) -0.0038(3) -0.29999(14) 0.0347(8) Uani 1 1 d . . .
C38 C 0.1931(2) -0.0744(3) -0.28438(14) 0.0389(8) Uani 1 1 d . . .
H38A H 0.1855 -0.1472 -0.2929 0.047 Uiso 1 1 calc R . .
C39 C 0.26178(18) -0.0354(3) -0.25573(14) 0.0348(8) Uani 1 1 d . . .
C40 C 0.27262(17) 0.0728(3) -0.24434(13) 0.0311(7) Uani 1 1 d . . .
H40A H 0.3199 0.0973 -0.2257 0.037 Uiso 1 1 calc R . .
C43 C 0.24682(16) 0.2681(2) -0.17241(13) 0.0269(7) Uani 1 1 d . . .
C44 C 0.18940(17) 0.2618(2) -0.15178(13) 0.0300(7) Uani 1 1 d . . .
H44A H 0.1419 0.2650 -0.1772 0.036 Uiso 1 1 calc R . .
C45 C 0.19992(18) 0.2511(3) -0.09493(14) 0.0322(7) Uani 1 1 d . . .
C46 C 0.26864(18) 0.2470(3) -0.05584(13) 0.0313(7) Uani 1 1 d . . .
H46A H 0.2758 0.2405 -0.0174 0.038 Uiso 1 1 calc R . .
C47 C 0.32668(17) 0.2528(3) -0.07494(13) 0.0298(7) Uani 1 1 d . . .
C48 C 0.31611(17) 0.2619(3) -0.13193(13) 0.0289(7) Uani 1 1 d . . .
H48A H 0.3567 0.2641 -0.1436 0.035 Uiso 1 1 calc R . .
C51 C 0.30181(16) 0.3182(3) -0.25479(12) 0.0272(7) Uani 1 1 d . . .
C52 C 0.34345(17) 0.4033(3) -0.22510(13) 0.0301(7) Uani 1 1 d . B .
H52A H 0.3324 0.4321 -0.1947 0.036 Uiso 1 1 calc R . .
C53 C 0.40001(18) 0.4468(3) -0.23862(14) 0.0324(7) Uani 1 1 d D . .
C54 C 0.41665(19) 0.4095(3) -0.28433(14) 0.0359(8) Uani 1 1 d . B .
H54A H 0.4548 0.4393 -0.2939 0.043 Uiso 1 1 calc R . .
C55 C 0.37557(18) 0.3274(3) -0.31531(14) 0.0335(7) Uani 1 1 d . . .
C56 C 0.32005(18) 0.2827(3) -0.30058(13) 0.0309(7) Uani 1 1 d . B .
H56A H 0.2936 0.2261 -0.3222 0.037 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C7 1.809(4) . ?
Fe1 C14 1.858(4) . ?
Fe1 N1 2.083(3) . ?
Fe1 N2 2.129(4) . ?
Fe1 P1 2.2671(11) . ?
Fe1 P2 2.2725(11) . ?
P1 C21 1.803(6) . ?
P1 C23 1.810(5) . ?
P1 C22 1.819(6) . ?
P2 C25 1.810(4) . ?
P2 C24 1.812(4) . ?
P2 C26 1.813(4) . ?
N1 C1 1.325(5) . ?
N1 C5 1.347(5) . ?
N2 C20 1.291(6) . ?
N2 C16 1.340(5) . ?
C1 C2 1.378(6) . ?
C2 C3 1.377(6) . ?
C3 C4 1.364(6) . ?
C4 C5 1.395(5) . ?
C5 C6 1.459(6) . ?
C6 C7 1.445(6) . ?
C7 C8 1.428(6) . ?
C8 C13 1.436(6) . ?
C8 C9 1.451(7) . ?
C9 C10 1.354(7) . ?
C10 C11 1.340(7) . ?
C11 C12 1.310(7) . ?
C12 C13 1.383(6) . ?
C13 C14 1.494(6) . ?
C14 C15 1.365(7) . ?
C15 C16 1.459(7) . ?
C16 C17 1.411(6) . ?
C17 C18 1.427(7) . ?
C18 C19 1.385(7) . ?
C19 C20 1.323(6) . ?
B1 C27 1.636(5) . ?
B1 C51 1.638(5) . ?
B1 C35 1.644(5) . ?
B1 C43 1.645(5) . ?
C33 F2 1.303(5) . ?
C33 F3 1.317(5) . ?
C33 F1 1.328(5) . ?
C33 C29 1.498(6) . ?
C34 F6 1.309(10) . ?
C34 F4 1.312(10) . ?
C34 F5 1.315(10) . ?
C34 C31 1.507(8) . ?
C34' F6' 1.313(13) . ?
C34' F5' 1.315(13) . ?
C34' F4' 1.321(12) . ?
C34' C31 1.489(13) . ?
C41 F8 1.323(4) . ?
C41 F9 1.325(4) . ?
C41 F7 1.330(5) . ?
C41 C37 1.498(5) . ?
C42 F10 1.311(5) . ?
C42 F11 1.328(5) . ?
C42 F12 1.335(5) . ?
C42 C39 1.498(5) . ?
C49 F15 1.315(4) . ?
C49 F13 1.317(5) . ?
C49 F14 1.326(4) . ?
C49 C45 1.498(5) . ?
C50 F17 1.324(4) . ?
C50 F18 1.326(4) . ?
C50 F16 1.331(4) . ?
C50 C47 1.501(5) . ?
C57 F21 1.300(7) . ?
C57 F19 1.309(8) . ?
C57 F20 1.312(8) . ?
C57 C53 1.505(6) . ?
C57' F21' 1.312(14) . ?
C57' F20' 1.315(14) . ?
C57' F19' 1.320(14) . ?
C57' C53 1.491(16) . ?
C58 F23 1.310(5) . ?
C58 F22 1.315(4) . ?
C58 F24 1.320(4) . ?
C58 C55 1.491(5) . ?
C27 C32 1.393(5) . ?
C27 C28 1.396(5) . ?
C28 C29 1.393(5) . ?
C29 C30 1.383(6) . ?
C30 C31 1.380(6) . ?
C31 C32 1.389(5) . ?
C35 C40 1.399(4) . ?
C35 C36 1.404(4) . ?
C36 C37 1.389(5) . ?
C37 C38 1.373(5) . ?
C38 C39 1.389(5) . ?
C39 C40 1.391(5) . ?
C43 C44 1.397(4) . ?
C43 C48 1.403(4) . ?
C44 C45 1.392(5) . ?
C45 C46 1.380(5) . ?
C46 C47 1.384(4) . ?
C47 C48 1.394(4) . ?
C51 C56 1.399(4) . ?
C51 C52 1.401(4) . ?
C52 C53 1.382(5) . ?
C53 C54 1.388(5) . ?
C54 C55 1.380(5) . ?
C55 C56 1.386(5) . ?

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
C7 Fe1 C14 86.9(2) . . ?
C7 Fe1 N1 81.47(17) . . ?
C14 Fe1 N1 168.31(19) . . ?
C7 Fe1 N2 167.48(17) . . ?
C14 Fe1 N2 80.71(18) . . ?
N1 Fe1 N2 110.98(14) . . ?
C7 Fe1 P1 91.87(13) . . ?
C14 Fe1 P1 91.49(13) . . ?
N1 Fe1 P1 88.53(9) . . ?
N2 Fe1 P1 89.89(10) . . ?
C7 Fe1 P2 87.81(13) . . ?
C14 Fe1 P2 88.60(13) . . ?
N1 Fe1 P2 91.32(9) . . ?
N2 Fe1 P2 90.44(10) . . ?
P1 Fe1 P2 179.66(5) . . ?
C21 P1 C23 101.0(3) . . ?
C21 P1 C22 105.2(4) . . ?
C23 P1 C22 99.2(3) . . ?
C21 P1 Fe1 116.1(2) . . ?
C23 P1 Fe1 117.22(19) . . ?
C22 P1 Fe1 115.7(2) . . ?
C25 P2 C24 100.8(2) . . ?
C25 P2 C26 101.6(2) . . ?
C24 P2 C26 102.7(2) . . ?
C25 P2 Fe1 117.99(16) . . ?
C24 P2 Fe1 115.19(16) . . ?
C26 P2 Fe1 116.10(16) . . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Fe1 128.5(3) . . ?
C5 N1 Fe1 113.4(3) . . ?
C20 N2 C16 118.5(4) . . ?
C20 N2 Fe1 131.9(3) . . ?
C16 N2 Fe1 109.6(3) . . ?
N1 C1 C2 123.6(4) . . ?
C3 C2 C1 118.5(4) . . ?
C4 C3 C2 118.9(4) . . ?
C3 C4 C5 119.7(4) . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 113.3(4) . . ?
C4 C5 C6 125.4(4) . . ?
C7 C6 C5 112.5(4) . . ?
C8 C7 C6 125.3(4) . . ?
C8 C7 Fe1 115.4(3) . . ?
C6 C7 Fe1 119.2(3) . . ?
C7 C8 C13 114.5(4) . . ?
C7 C8 C9 128.4(4) . . ?
C13 C8 C9 117.0(4) . . ?
C10 C9 C8 117.6(5) . . ?
C11 C10 C9 123.3(5) . . ?
C12 C11 C10 121.7(5) . . ?
C11 C12 C13 121.1(5) . . ?
C12 C13 C8 119.3(4) . . ?
C12 C13 C14 131.4(4) . . ?
C8 C13 C14 109.2(4) . . ?
C15 C14 C13 125.7(4) . . ?
C15 C14 Fe1 120.2(4) . . ?
C13 C14 Fe1 114.0(3) . . ?
C14 C15 C16 112.5(4) . . ?
N2 C16 C17 121.4(4) . . ?
N2 C16 C15 116.9(4) . . ?
C17 C16 C15 121.5(4) . . ?
C16 C17 C18 117.9(4) . . ?
C19 C18 C17 116.0(4) . . ?
C20 C19 C18 120.8(5) . . ?
N2 C20 C19 125.3(5) . . ?
C27 B1 C51 104.3(3) . . ?
C27 B1 C35 113.1(3) . . ?
C51 B1 C35 111.7(3) . . ?
C27 B1 C43 111.9(3) . . ?
C51 B1 C43 112.5(3) . . ?
C35 B1 C43 103.7(2) . . ?
F2 C33 F3 107.0(4) . . ?
F2 C33 F1 106.1(5) . . ?
F3 C33 F1 103.7(4) . . ?
F2 C33 C29 112.2(4) . . ?
F3 C33 C29 113.2(4) . . ?
F1 C33 C29 113.9(3) . . ?
F6 C34 F4 106.3(10) . . ?
F6 C34 F5 104.3(11) . . ?
F4 C34 F5 108.5(10) . . ?
F6 C34 C31 112.6(9) . . ?
F4 C34 C31 113.1(10) . . ?
F5 C34 C31 111.5(10) . . ?
F6' C34' F5' 107.2(16) . . ?
F6' C34' F4' 106.6(14) . . ?
F5' C34' F4' 102.0(13) . . ?
F6' C34' C31 113.6(16) . . ?
F5' C34' C31 114.3(13) . . ?
F4' C34' C31 112.2(12) . . ?
F8 C41 F9 106.4(3) . . ?
F8 C41 F7 106.5(3) . . ?
F9 C41 F7 105.7(3) . . ?
F8 C41 C37 112.5(3) . . ?
F9 C41 C37 112.5(3) . . ?
F7 C41 C37 112.7(3) . . ?
F10 C42 F11 108.6(4) . . ?
F10 C42 F12 105.8(4) . . ?
F11 C42 F12 103.4(3) . . ?
F10 C42 C39 113.5(3) . . ?
F11 C42 C39 111.8(3) . . ?
F12 C42 C39 113.0(3) . . ?
F15 C49 F13 107.3(4) . . ?
F15 C49 F14 105.6(3) . . ?
F13 C49 F14 105.5(3) . . ?
F15 C49 C45 112.1(3) . . ?
F13 C49 C45 112.3(3) . . ?
F14 C49 C45 113.5(3) . . ?
F17 C50 F18 106.4(3) . . ?
F17 C50 F16 106.1(3) . . ?
F18 C50 F16 105.7(3) . . ?
F17 C50 C47 112.8(3) . . ?
F18 C50 C47 112.8(3) . . ?
F16 C50 C47 112.5(3) . . ?
F21 C57 F19 106.5(7) . . ?
F21 C57 F20 107.6(6) . . ?
F19 C57 F20 104.4(6) . . ?
F21 C57 C53 112.5(6) . . ?
F19 C57 C53 112.1(6) . . ?
F20 C57 C53 113.2(5) . . ?
F21' C57' F20' 105.9(16) . . ?
F21' C57' F19' 102.0(17) . . ?
F20' C57' F19' 107.6(17) . . ?
F21' C57' C53 115.3(15) . . ?
F20' C57' C53 114.6(14) . . ?
F19' C57' C53 110.4(17) . . ?
F23 C58 F22 107.6(4) . . ?
F23 C58 F24 104.7(3) . . ?
F22 C58 F24 104.4(3) . . ?
F23 C58 C55 113.7(3) . . ?
F22 C58 C55 112.2(3) . . ?
F24 C58 C55 113.5(3) . . ?
C32 C27 C28 115.4(3) . . ?
C32 C27 B1 120.8(3) . . ?
C28 C27 B1 123.5(3) . . ?
C29 C28 C27 122.1(3) . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 C33 119.5(4) . . ?
C28 C29 C33 119.7(4) . . ?
C31 C30 C29 118.4(3) . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 C34' 121.8(6) . . ?
C32 C31 C34' 117.7(7) . . ?
C30 C31 C34 120.0(6) . . ?
C32 C31 C34 119.8(6) . . ?
C34' C31 C34 4.5(11) . . ?
C31 C32 C27 123.1(3) . . ?
C40 C35 C36 115.3(3) . . ?
C40 C35 B1 119.5(3) . . ?
C36 C35 B1 125.0(3) . . ?
C37 C36 C35 122.2(3) . . ?
C38 C37 C36 121.2(3) . . ?
C38 C37 C41 119.0(3) . . ?
C36 C37 C41 119.8(3) . . ?
C37 C38 C39 118.2(3) . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 C42 120.3(3) . . ?
C40 C39 C42 119.2(3) . . ?
C39 C40 C35 122.6(3) . . ?
C44 C43 C48 115.5(3) . . ?
C44 C43 B1 121.1(3) . . ?
C48 C43 B1 123.2(3) . . ?
C45 C44 C43 122.5(3) . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 C49 120.2(3) . . ?
C44 C45 C49 118.9(3) . . ?
C45 C46 C47 118.0(3) . . ?
C46 C47 C48 121.0(3) . . ?
C46 C47 C50 119.9(3) . . ?
C48 C47 C50 119.1(3) . . ?
C47 C48 C43 122.1(3) . . ?
C56 C51 C52 115.0(3) . . ?
C56 C51 B1 122.6(3) . . ?
C52 C51 B1 122.1(3) . . ?
C53 C52 C51 122.7(3) . . ?
C52 C53 C54 120.7(3) . . ?
C52 C53 C57' 116.8(8) . . ?
C54 C53 C57' 122.4(8) . . ?
C52 C53 C57 120.4(4) . . ?
C54 C53 C57 118.9(4) . . ?
C57' C53 C57 5.4(10) . . ?
C55 C54 C53 118.0(3) . . ?
C54 C55 C56 120.8(3) . . ?
C54 C55 C58 119.3(3) . . ?
C56 C55 C58 119.9(3) . . ?
C55 C56 C51 122.7(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.069
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_as3
_database_code_depnum_ccdc_archive 'CCDC 1057831'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H32 Fe N2 P2'
_chemical_formula_sum            'C26 H32 Fe N2 P2'
_chemical_formula_weight         490.33

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'
N N 0.0061 0.0033 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2138(8)
_cell_length_b                   10.6014(8)
_cell_length_c                   12.4208(10)
_cell_angle_alpha                88.674(4)
_cell_angle_beta                 67.062(3)
_cell_angle_gamma                89.687(4)
_cell_volume                     1238.24(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      31.55

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7524
_exptl_absorpt_correction_T_max  0.9284
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22420
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.28
_reflns_number_total             6098
_reflns_number_gt                5211
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SAINT+'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The two highest residual peaks are in the vicinity (0.8A) of Fe1
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0889P)²+2.4112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6098
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1692
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.84792(4) 0.75504(4) 0.29577(3) 0.02040(14) Uani 1 1 d . . .
P1 P 0.76769(8) 0.55963(7) 0.29752(7) 0.02622(19) Uani 1 1 d . . .
P2 P 0.92821(8) 0.94991(7) 0.29635(7) 0.02594(19) Uani 1 1 d . . .
N1 N 0.7248(3) 0.8172(2) 0.2079(2) 0.0294(5) Uani 1 1 d . . .
N2 N 1.0503(3) 0.7063(2) 0.1839(2) 0.0301(5) Uani 1 1 d . . .
C1 C 0.7515(4) 0.8219(3) 0.0924(3) 0.0369(7) Uani 1 1 d . . .
H1 H 0.840(4) 0.782(3) 0.046(3) 0.024(8) Uiso 1 1 d . . .
C2 C 0.6533(5) 0.8614(4) 0.0476(4) 0.0458(9) Uani 1 1 d . . .
H2 H 0.683(5) 0.866(4) -0.034(4) 0.051(12) Uiso 1 1 d . . .
C3 C 0.5206(4) 0.9001(4) 0.1230(4) 0.0477(9) Uani 1 1 d . . .
H3 H 0.454(5) 0.933(4) 0.086(4) 0.044(11) Uiso 1 1 d . . .
C4 C 0.4902(4) 0.8963(4) 0.2405(4) 0.0419(8) Uani 1 1 d . . .
H4 H 0.387(5) 0.924(5) 0.300(4) 0.061(14) Uiso 1 1 d . . .
C5 C 0.5919(4) 0.8543(3) 0.2837(3) 0.0336(7) Uani 1 1 d . . .
C6 C 0.5692(4) 0.8426(3) 0.4044(3) 0.0370(7) Uani 1 1 d . . .
H6 H 0.467(5) 0.866(4) 0.464(4) 0.044(11) Uiso 1 1 d . . .
C7 C 0.6816(3) 0.7936(3) 0.4249(3) 0.0297(6) Uani 1 1 d . . .
C8 C 0.6904(4) 0.7678(3) 0.5388(3) 0.0322(7) Uani 1 1 d . . .
C9 C 0.5857(4) 0.7895(4) 0.6510(3) 0.0393(8) Uani 1 1 d . . .
H9 H 0.506(4) 0.821(3) 0.641(3) 0.017(7) Uiso 1 1 d . . .
C10 C 0.6135(4) 0.7569(4) 0.7490(3) 0.0437(9) Uani 1 1 d . . .
H10A H 0.5440 0.7719 0.8238 0.052 Uiso 1 1 calc R . .
C11 C 0.7410(5) 0.7030(4) 0.7390(3) 0.0475(9) Uani 1 1 d . . .
H11 H 0.770(6) 0.685(5) 0.807(5) 0.077(17) Uiso 1 1 d . . .
C12 C 0.8449(5) 0.6815(3) 0.6305(3) 0.0421(8) Uani 1 1 d . . .
H12 H 0.949(7) 0.644(6) 0.606(5) 0.088(19) Uiso 1 1 d . . .
C13 C 0.8215(4) 0.7144(3) 0.5299(3) 0.0310(6) Uani 1 1 d . . .
C14 C 0.9212(3) 0.7021(3) 0.4074(3) 0.0290(6) Uani 1 1 d . . .
C15 C 1.0564(4) 0.6552(3) 0.3682(3) 0.0378(7) Uani 1 1 d . . .
H15 H 1.102(4) 0.614(4) 0.415(4) 0.038(10) Uiso 1 1 d . . .
C16 C 1.1286(4) 0.6598(3) 0.2430(3) 0.0334(7) Uani 1 1 d . . .
C17 C 1.2724(4) 0.6234(4) 0.1819(4) 0.0460(9) Uani 1 1 d . . .
H17 H 1.310(4) 0.595(3) 0.229(3) 0.025(9) Uiso 1 1 d . . .
C18 C 1.3336(4) 0.6369(4) 0.0614(4) 0.0511(10) Uani 1 1 d . . .
H18 H 1.414(7) 0.614(6) 0.032(5) 0.082(19) Uiso 1 1 d . . .
C19 C 1.2535(4) 0.6863(4) 0.0039(4) 0.0505(10) Uani 1 1 d . . .
H19 H 1.293(6) 0.698(5) -0.090(5) 0.077(17) Uiso 1 1 d . . .
C20 C 1.1146(4) 0.7195(4) 0.0672(3) 0.0409(8) Uani 1 1 d . . .
H20 H 1.050(6) 0.760(5) 0.018(5) 0.068(15) Uiso 1 1 d . . .
C21 C 0.7046(5) 0.4696(4) 0.4358(4) 0.0451(9) Uani 1 1 d . . .
H21A H 0.6279 0.5150 0.4942 0.068 Uiso 1 1 calc R . .
H21B H 0.7821 0.4582 0.4617 0.068 Uiso 1 1 calc R . .
H21C H 0.6703 0.3877 0.4247 0.068 Uiso 1 1 calc R . .
C22 C 0.8955(4) 0.4484(3) 0.2018(4) 0.0463(9) Uani 1 1 d . . .
H22A H 0.8504 0.3665 0.2092 0.069 Uiso 1 1 calc R . .
H22B H 0.9763 0.4407 0.2240 0.069 Uiso 1 1 calc R . .
H22C H 0.9275 0.4789 0.1214 0.069 Uiso 1 1 calc R . .
C23 C 0.6170(4) 0.5421(3) 0.2545(4) 0.0390(8) Uani 1 1 d . . .
H23A H 0.6440 0.5714 0.1741 0.059 Uiso 1 1 calc R . .
H23B H 0.5377 0.5917 0.3051 0.059 Uiso 1 1 calc R . .
H23C H 0.5893 0.4540 0.2614 0.059 Uiso 1 1 calc R . .
C24 C 0.8590(5) 1.0362(4) 0.4329(4) 0.0507(10) Uani 1 1 d . . .
H24A H 0.9110 1.1148 0.4229 0.076 Uiso 1 1 calc R . .
H24B H 0.8704 0.9855 0.4947 0.076 Uiso 1 1 calc R . .
H24C H 0.7590 1.0540 0.4536 0.076 Uiso 1 1 calc R . .
C25 C 0.8992(7) 1.0646(4) 0.1961(5) 0.0647(14) Uani 1 1 d . . .
H25A H 0.9439 1.1441 0.1993 0.097 Uiso 1 1 calc R . .
H25B H 0.7979 1.0773 0.2185 0.097 Uiso 1 1 calc R . .
H25C H 0.9402 1.0334 0.1171 0.097 Uiso 1 1 calc R . .
C26 C 1.1194(4) 0.9675(4) 0.2564(4) 0.0488(10) Uani 1 1 d . . .
H26A H 1.1697 0.9462 0.1750 0.073 Uiso 1 1 calc R . .
H26B H 1.1493 0.9115 0.3053 0.073 Uiso 1 1 calc R . .
H26C H 1.1408 1.0541 0.2675 0.073 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C7 1.877(3) . ?
Fe1 C14 1.888(3) . ?
Fe1 N1 2.057(3) . ?
Fe1 N2 2.062(3) . ?
Fe1 P2 2.2280(8) . ?
Fe1 P1 2.2285(8) . ?
P1 C23 1.827(3) . ?
P1 C21 1.829(4) . ?
P1 C22 1.829(4) . ?
P2 C25 1.826(4) . ?
P2 C26 1.828(4) . ?
P2 C24 1.829(4) . ?
N1 C1 1.352(4) . ?
N1 C5 1.378(4) . ?
N2 C20 1.343(5) . ?
N2 C16 1.363(4) . ?
C1 C2 1.383(5) . ?
C2 C3 1.381(6) . ?
C3 C4 1.368(6) . ?
C4 C5 1.407(5) . ?
C5 C6 1.428(5) . ?
C6 C7 1.366(5) . ?
C7 C8 1.471(5) . ?
C8 C9 1.411(5) . ?
C8 C13 1.416(5) . ?
C9 C10 1.389(5) . ?
C10 C11 1.381(7) . ?
C11 C12 1.375(6) . ?
C12 C13 1.397(5) . ?
C13 C14 1.474(5) . ?
C14 C15 1.368(5) . ?
C15 C16 1.437(5) . ?
C16 C17 1.422(5) . ?
C17 C18 1.382(7) . ?
C18 C19 1.374(7) . ?
C19 C20 1.376(5) . ?

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
C7 Fe1 C14 85.61(14) . . ?
C7 Fe1 N1 81.10(13) . . ?
C14 Fe1 N1 166.62(13) . . ?
C7 Fe1 N2 166.35(13) . . ?
C14 Fe1 N2 80.91(13) . . ?
N1 Fe1 N2 112.43(11) . . ?
C7 Fe1 P2 89.61(10) . . ?
C14 Fe1 P2 90.26(9) . . ?
N1 Fe1 P2 91.17(8) . . ?
N2 Fe1 P2 88.32(8) . . ?
C7 Fe1 P1 90.06(10) . . ?
C14 Fe1 P1 89.03(9) . . ?
N1 Fe1 P1 89.45(8) . . ?
N2 Fe1 P1 91.84(8) . . ?
P2 Fe1 P1 179.24(3) . . ?
C23 P1 C21 100.89(18) . . ?
C23 P1 C22 101.81(19) . . ?
C21 P1 C22 100.5(2) . . ?
C23 P1 Fe1 116.80(12) . . ?
C21 P1 Fe1 118.08(13) . . ?
C22 P1 Fe1 115.98(14) . . ?
C25 P2 C26 100.9(2) . . ?
C25 P2 C24 100.9(2) . . ?
C26 P2 C24 100.7(2) . . ?
C25 P2 Fe1 116.33(15) . . ?
C26 P2 Fe1 116.69(13) . . ?
C24 P2 Fe1 118.43(14) . . ?
C1 N1 C5 117.2(3) . . ?
C1 N1 Fe1 130.9(2) . . ?
C5 N1 Fe1 111.8(2) . . ?
C20 N2 C16 117.9(3) . . ?
C20 N2 Fe1 130.2(2) . . ?
C16 N2 Fe1 111.8(2) . . ?
N1 C1 C2 123.6(3) . . ?
C3 C2 C1 119.3(4) . . ?
C4 C3 C2 118.5(3) . . ?
C3 C4 C5 120.9(4) . . ?
N1 C5 C4 120.4(3) . . ?
N1 C5 C6 114.3(3) . . ?
C4 C5 C6 125.2(3) . . ?
C7 C6 C5 114.5(3) . . ?
C6 C7 C8 127.6(3) . . ?
C6 C7 Fe1 118.3(3) . . ?
C8 C7 Fe1 114.1(2) . . ?
C9 C8 C13 118.6(3) . . ?
C9 C8 C7 127.8(3) . . ?
C13 C8 C7 113.6(3) . . ?
C10 C9 C8 119.3(4) . . ?
C11 C10 C9 121.5(3) . . ?
C12 C11 C10 120.3(4) . . ?
C11 C12 C13 119.9(4) . . ?
C12 C13 C8 120.5(3) . . ?
C12 C13 C14 127.5(3) . . ?
C8 C13 C14 112.0(3) . . ?
C15 C14 C13 127.1(3) . . ?
C15 C14 Fe1 118.3(3) . . ?
C13 C14 Fe1 114.6(2) . . ?
C14 C15 C16 113.7(3) . . ?
N2 C16 C17 120.6(3) . . ?
N2 C16 C15 115.1(3) . . ?
C17 C16 C15 124.2(3) . . ?
C18 C17 C16 119.5(4) . . ?
C19 C18 C17 118.9(4) . . ?
C18 C19 C20 119.3(4) . . ?
N2 C20 C19 123.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.490
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.095
