# Electronic Supplementary Material (ESI) for ChemComm.
# 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_bj10
_database_code_depnum_ccdc_archive 'CCDC 1430256'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H42 Fe N P3'
_chemical_formula_weight         517.37

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           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                   17.283(3)
_cell_length_b                   19.422(3)
_cell_length_c                   15.933(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.103(8)
_cell_angle_gamma                90.00
_cell_volume                     5344.5(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9462
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      24.69

_exptl_crystal_description       Plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7989
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49309
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         26.37
_reflns_number_total             10926
_reflns_number_gt                7812
_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. 
;

_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)+(0.0702P)²+0.9961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10926
_refine_ls_number_parameters     720
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1196
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.034
_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 0.29494(2) 0.618460(18) 0.57276(2) 0.03323(11) Uani 1 1 d . . .
Fe2 Fe 0.20719(2) 0.377923(19) 0.07399(2) 0.03570(12) Uani 1 1 d . . .
P2 P 0.30173(5) 0.65396(4) 0.70447(5) 0.04455(19) Uani 1 1 d . A .
P5 P 0.18860(5) 0.26631(4) 0.06047(6) 0.0501(2) Uani 1 1 d . . .
N1 N 0.29150(13) 0.59097(12) 0.45618(14) 0.0405(5) Uani 1 1 d D A .
N2 N 0.22532(15) 0.47361(12) 0.09632(16) 0.0477(6) Uani 1 1 d . . .
C1 C 0.4259(2) 0.79760(17) 0.5433(2) 0.0629(9) Uani 1 1 d . A .
H1A H 0.4452 0.7969 0.4870 0.094 Uiso 1 1 calc R . .
H1B H 0.4561 0.8297 0.5776 0.094 Uiso 1 1 calc R . .
H1C H 0.3720 0.8119 0.5411 0.094 Uiso 1 1 calc R . .
C2 C 0.51689(19) 0.70491(18) 0.5951(2) 0.0630(9) Uani 1 1 d . A .
H2A H 0.5198 0.6597 0.6209 0.094 Uiso 1 1 calc R . .
H2B H 0.5431 0.7382 0.6316 0.094 Uiso 1 1 calc R . .
H2C H 0.5417 0.7037 0.5415 0.094 Uiso 1 1 calc R . .
C3 C 0.43246(17) 0.72563(14) 0.58152(19) 0.0446(7) Uani 1 1 d . . .
H3 H 0.4115 0.7295 0.6383 0.054 Uiso 1 1 calc R A .
C4 C 0.38178(16) 0.67204(14) 0.53513(17) 0.0388(6) Uani 1 1 d . A .
C5 C 0.39965(16) 0.65873(15) 0.44969(18) 0.0439(7) Uani 1 1 d . . .
C6 C 0.4611(2) 0.6834(2) 0.4015(2) 0.0657(10) Uani 1 1 d . A .
H6 H 0.4981 0.7129 0.4272 0.079 Uiso 1 1 calc R . .
C7 C 0.4686(2) 0.66593(19) 0.3198(2) 0.0624(9) Uani 1 1 d . . .
H7 H 0.5099 0.6838 0.2898 0.075 Uiso 1 1 calc R A .
C8 C 0.4164(2) 0.62242(17) 0.2807(2) 0.0616(10) Uani 1 1 d . A .
H8 H 0.4228 0.6099 0.2244 0.074 Uiso 1 1 calc R . .
C9 C 0.3554(2) 0.59703(17) 0.32259(19) 0.0596(9) Uani 1 1 d . . .
H9 H 0.3190 0.5683 0.2947 0.072 Uiso 1 1 calc R A .
C10 C 0.34675(17) 0.61366(13) 0.40742(17) 0.0388(6) Uani 1 1 d . A .
C11A C 0.2101(3) 0.5755(2) 0.4286(3) 0.0481(13) Uani 0.654(6) 1 d PDU A 1
H11A H 0.2066 0.5528 0.3730 0.058 Uiso 0.654(6) 1 calc PR A 1
C12A C 0.2046(7) 0.5474(6) 0.5773(6) 0.045(2) Uani 0.654(6) 1 d PDU A 1
C13A C 0.1662(3) 0.5143(3) 0.6413(4) 0.0541(14) Uani 0.654(6) 1 d PDU A 1
H13A H 0.1820 0.5237 0.6972 0.065 Uiso 0.654(6) 1 calc PR A 1
C14A C 0.1071(4) 0.4691(3) 0.6272(5) 0.0688(18) Uani 0.654(6) 1 d PDU A 1
H14A H 0.0839 0.4474 0.6726 0.083 Uiso 0.654(6) 1 calc PR A 1
C15A C 0.0817(8) 0.4554(7) 0.5469(7) 0.069(3) Uani 0.654(6) 1 d PDU A 1
H15A H 0.0399 0.4252 0.5370 0.082 Uiso 0.654(6) 1 calc PR A 1
C16A C 0.1171(4) 0.4856(4) 0.4805(6) 0.059(2) Uani 0.654(6) 1 d PDU A 1
H16A H 0.1013 0.4748 0.4250 0.071 Uiso 0.654(6) 1 calc PR A 1
C17A C 0.1764(4) 0.5323(4) 0.4964(5) 0.0437(16) Uani 0.654(6) 1 d PDU A 1
C18A C 0.1682(4) 0.6453(3) 0.4288(5) 0.0509(16) Uani 0.654(6) 1 d PD A 1
H18A H 0.1120 0.6388 0.4244 0.061 Uiso 0.654(6) 1 calc PR A 1
H18B H 0.1839 0.6738 0.3816 0.061 Uiso 0.654(6) 1 calc PR A 1
P1A P 0.1969(4) 0.6868(2) 0.5305(3) 0.0395(12) Uani 0.654(6) 1 d PD A 1
C19A C 0.220(2) 0.7777(8) 0.5083(16) 0.068(5) Uani 0.654(6) 1 d PD A 1
H19A H 0.1743 0.8010 0.4862 0.102 Uiso 0.654(6) 1 calc PR A 1
H19B H 0.2603 0.7797 0.4672 0.102 Uiso 0.654(6) 1 calc PR A 1
H19C H 0.2386 0.8001 0.5597 0.102 Uiso 0.654(6) 1 calc PR A 1
C20A C 0.1059(10) 0.6978(14) 0.5869(12) 0.078(5) Uani 0.654(6) 1 d PD A 1
H20A H 0.1139 0.7313 0.6316 0.117 Uiso 0.654(6) 1 calc PR A 1
H20B H 0.0908 0.6541 0.6107 0.117 Uiso 0.654(6) 1 calc PR A 1
H20C H 0.0654 0.7139 0.5480 0.117 Uiso 0.654(6) 1 calc PR A 1
P3A P 0.3619(6) 0.5204(6) 0.6005(6) 0.0416(11) Uani 0.654(6) 1 d PD A 1
C24A C 0.3549(5) 0.4590(4) 0.5157(5) 0.060(2) Uani 0.654(6) 1 d PD A 1
H24A H 0.3753 0.4793 0.4655 0.090 Uiso 0.654(6) 1 calc PR A 1
H24B H 0.3011 0.4466 0.5051 0.090 Uiso 0.654(6) 1 calc PR A 1
H24C H 0.3845 0.4182 0.5309 0.090 Uiso 0.654(6) 1 calc PR A 1
C25A C 0.3344(12) 0.4589(11) 0.6795(10) 0.078(5) Uani 0.654(6) 1 d PD A 1
H25A H 0.2801 0.4472 0.6710 0.117 Uiso 0.654(6) 1 calc PR A 1
H25B H 0.3428 0.4789 0.7349 0.117 Uiso 0.654(6) 1 calc PR A 1
H25C H 0.3656 0.4176 0.6750 0.117 Uiso 0.654(6) 1 calc PR A 1
C26A C 0.4656(6) 0.5231(8) 0.6087(11) 0.071(6) Uani 0.654(6) 1 d PD A 1
H26A H 0.4858 0.4765 0.6121 0.107 Uiso 0.654(6) 1 calc PR A 1
H26B H 0.4818 0.5484 0.6588 0.107 Uiso 0.654(6) 1 calc PR A 1
H26C H 0.4853 0.5458 0.5597 0.107 Uiso 0.654(6) 1 calc PR A 1
C11B C 0.2687(4) 0.5176(4) 0.4434(5) 0.042(2) Uani 0.346(6) 1 d PDU A 2
H11B H 0.2590 0.5054 0.3837 0.051 Uiso 0.346(6) 1 calc PR A 2
C12B C 0.1995(11) 0.5533(9) 0.5662(10) 0.036(4) Uani 0.346(6) 1 d PDU A 2
C13B C 0.1381(6) 0.5421(5) 0.6192(7) 0.048(2) Uani 0.346(6) 1 d PDU A 2
H13B H 0.1360 0.5667 0.6699 0.058 Uiso 0.346(6) 1 calc PR A 2
C14B C 0.0798(6) 0.4949(6) 0.5978(8) 0.062(3) Uani 0.346(6) 1 d PDU A 2
H14B H 0.0393 0.4879 0.6346 0.074 Uiso 0.346(6) 1 calc PR A 2
C15B C 0.0808(13) 0.4584(15) 0.5233(11) 0.060(4) Uani 0.346(6) 1 d PDU A 2
H15B H 0.0402 0.4279 0.5085 0.071 Uiso 0.346(6) 1 calc PR A 2
C16B C 0.1412(7) 0.4670(7) 0.4712(12) 0.059(4) Uani 0.346(6) 1 d PDU A 2
H16B H 0.1433 0.4420 0.4208 0.071 Uiso 0.346(6) 1 calc PR A 2
C17B C 0.1989(7) 0.5130(6) 0.4940(9) 0.038(3) Uani 0.346(6) 1 d PDU A 2
C18B C 0.3341(8) 0.4754(7) 0.4861(9) 0.047(3) Uani 0.346(6) 1 d PD A 2
H18C H 0.3798 0.4744 0.4516 0.056 Uiso 0.346(6) 1 calc PR A 2
H18D H 0.3173 0.4281 0.4966 0.056 Uiso 0.346(6) 1 calc PR A 2
P1B P 0.3547(12) 0.5223(12) 0.5868(12) 0.045(3) Uani 0.346(6) 1 d PD A 2
C19B C 0.342(2) 0.472(2) 0.685(2) 0.088(10) Uani 0.346(6) 1 d PD A 2
H19D H 0.3761 0.4325 0.6853 0.133 Uiso 0.346(6) 1 calc PR A 2
H19E H 0.2890 0.4576 0.6879 0.133 Uiso 0.346(6) 1 calc PR A 2
H19F H 0.3557 0.5013 0.7331 0.133 Uiso 0.346(6) 1 calc PR A 2
C20B C 0.4609(12) 0.5234(13) 0.6072(19) 0.072(11) Uani 0.346(6) 1 d PD A 2
H20D H 0.4810 0.4769 0.6031 0.109 Uiso 0.346(6) 1 calc PR A 2
H20E H 0.4723 0.5413 0.6631 0.109 Uiso 0.346(6) 1 calc PR A 2
H20F H 0.4848 0.5525 0.5660 0.109 Uiso 0.346(6) 1 calc PR A 2
P3B P 0.2025(8) 0.6881(6) 0.5313(7) 0.058(3) Uani 0.346(6) 1 d PD A 2
C24B C 0.1465(9) 0.6710(8) 0.4358(10) 0.073(5) Uani 0.346(6) 1 d PD A 2
H24D H 0.1245 0.6252 0.4383 0.110 Uiso 0.346(6) 1 calc PR A 2
H24E H 0.1797 0.6741 0.3882 0.110 Uiso 0.346(6) 1 calc PR A 2
H24F H 0.1052 0.7047 0.4296 0.110 Uiso 0.346(6) 1 calc PR A 2
C25B C 0.208(4) 0.7742(15) 0.492(3) 0.061(7) Uani 0.346(6) 1 d PD A 2
H25D H 0.1613 0.7853 0.4597 0.091 Uiso 0.346(6) 1 calc PR A 2
H25E H 0.2524 0.7780 0.4560 0.091 Uiso 0.346(6) 1 calc PR A 2
H25F H 0.2148 0.8061 0.5385 0.091 Uiso 0.346(6) 1 calc PR A 2
C26B C 0.1200(18) 0.696(3) 0.596(2) 0.074(8) Uani 0.346(6) 1 d PD A 2
H26D H 0.1371 0.7010 0.6539 0.111 Uiso 0.346(6) 1 calc PR A 2
H26E H 0.0876 0.6557 0.5890 0.111 Uiso 0.346(6) 1 calc PR A 2
H26F H 0.0904 0.7368 0.5784 0.111 Uiso 0.346(6) 1 calc PR A 2
C21 C 0.2367(3) 0.6192(2) 0.7824(2) 0.0840(13) Uani 1 1 d . . .
H21A H 0.2437 0.5698 0.7867 0.126 Uiso 1 1 calc R A .
H21B H 0.1835 0.6292 0.7652 0.126 Uiso 1 1 calc R . .
H21C H 0.2485 0.6402 0.8366 0.126 Uiso 1 1 calc R . .
C22 C 0.3922(2) 0.6421(2) 0.7665(2) 0.0694(10) Uani 1 1 d . . .
H22A H 0.4356 0.6563 0.7335 0.104 Uiso 1 1 calc R A .
H22B H 0.3980 0.5940 0.7816 0.104 Uiso 1 1 calc R . .
H22C H 0.3910 0.6698 0.8170 0.104 Uiso 1 1 calc R . .
C23 C 0.2832(2) 0.74493(17) 0.7248(2) 0.0691(10) Uani 1 1 d . . .
H23A H 0.2968 0.7553 0.7831 0.104 Uiso 1 1 calc R A .
H23B H 0.2287 0.7548 0.7137 0.104 Uiso 1 1 calc R . .
H23C H 0.3142 0.7730 0.6886 0.104 Uiso 1 1 calc R . .
C27 C -0.01681(18) 0.35071(18) 0.1705(2) 0.0605(9) Uani 1 1 d . . .
H27A H -0.0345 0.3944 0.1921 0.091 Uiso 1 1 calc R . .
H27B H -0.0455 0.3135 0.1955 0.091 Uiso 1 1 calc R . .
H27C H -0.0252 0.3497 0.1100 0.091 Uiso 1 1 calc R . .
C28 C 0.0828(2) 0.33706(19) 0.2882(2) 0.0656(10) Uani 1 1 d . . .
H28A H 0.1375 0.3310 0.3017 0.098 Uiso 1 1 calc R . .
H28B H 0.0542 0.2981 0.3092 0.098 Uiso 1 1 calc R . .
H28C H 0.0647 0.3790 0.3141 0.098 Uiso 1 1 calc R . .
C29 C 0.06980(17) 0.34192(15) 0.19250(19) 0.0450(7) Uani 1 1 d . . .
H29 H 0.0839 0.2962 0.1704 0.054 Uiso 1 1 calc R . .
C30 C 0.12528(16) 0.39329(14) 0.15261(16) 0.0377(6) Uani 1 1 d . . .
C31 C 0.11829(17) 0.46343(14) 0.17668(17) 0.0406(6) Uani 1 1 d . . .
C32 C 0.06360(19) 0.49598(16) 0.22805(19) 0.0525(8) Uani 1 1 d . . .
H32 H 0.0225 0.4697 0.2482 0.063 Uiso 1 1 calc R . .
C33 C 0.0686(2) 0.56395(17) 0.2491(2) 0.0589(9) Uani 1 1 d . . .
H33 H 0.0315 0.5839 0.2832 0.071 Uiso 1 1 calc R . .
C34 C 0.1289(2) 0.60348(17) 0.2197(2) 0.0617(9) Uani 1 1 d . . .
H34 H 0.1321 0.6504 0.2340 0.074 Uiso 1 1 calc R . .
C35 C 0.1829(2) 0.57588(16) 0.1711(2) 0.0606(9) Uani 1 1 d . . .
H35 H 0.2242 0.6031 0.1535 0.073 Uiso 1 1 calc R . .
C36 C 0.17771(17) 0.50629(14) 0.14646(17) 0.0428(7) Uani 1 1 d . . .
C37 C 0.3072(2) 0.4916(2) 0.0867(3) 0.0720(11) Uani 1 1 d . . .
H37 H 0.3156 0.5421 0.0873 0.086 Uiso 1 1 calc R . .
C38 C 0.3296(2) 0.45991(19) 0.0057(2) 0.0671(10) Uani 1 1 d . . .
C39 C 0.3880(2) 0.4864(2) -0.0417(3) 0.0864(13) Uani 1 1 d . . .
H39 H 0.4076 0.5305 -0.0295 0.104 Uiso 1 1 calc R . .
C40 C 0.4170(2) 0.4500(2) -0.1048(3) 0.0778(12) Uani 1 1 d . . .
H40 H 0.4574 0.4678 -0.1363 0.093 Uiso 1 1 calc R . .
C41 C 0.3865(3) 0.3870(2) -0.1219(3) 0.0823(13) Uani 1 1 d . . .
H41 H 0.4054 0.3611 -0.1665 0.099 Uiso 1 1 calc R . .
C42 C 0.3279(2) 0.36016(19) -0.0746(2) 0.0655(10) Uani 1 1 d . . .
H42 H 0.3090 0.3159 -0.0875 0.079 Uiso 1 1 calc R . .
C43 C 0.29569(18) 0.39630(16) -0.00842(19) 0.0483(7) Uani 1 1 d . . .
C44 C 0.3537(2) 0.4544(2) 0.1611(2) 0.0759(11) Uani 1 1 d . . .
H44A H 0.3471 0.4783 0.2146 0.091 Uiso 1 1 calc R . .
H44B H 0.4090 0.4514 0.1501 0.091 Uiso 1 1 calc R . .
P4 P 0.30912(5) 0.36944(5) 0.16168(5) 0.0519(2) Uani 1 1 d . . .
C45 C 0.2980(2) 0.3563(3) 0.2736(2) 0.0847(13) Uani 1 1 d . . .
H45A H 0.3476 0.3630 0.3031 0.127 Uiso 1 1 calc R . .
H45B H 0.2799 0.3098 0.2833 0.127 Uiso 1 1 calc R . .
H45C H 0.2608 0.3890 0.2941 0.127 Uiso 1 1 calc R . .
C46 C 0.3890(2) 0.3113(2) 0.1422(3) 0.0785(12) Uani 1 1 d . . .
H46A H 0.4076 0.3196 0.0864 0.118 Uiso 1 1 calc R . .
H46B H 0.3713 0.2641 0.1462 0.118 Uiso 1 1 calc R . .
H46C H 0.4306 0.3192 0.1836 0.118 Uiso 1 1 calc R . .
P6 P 0.13492(5) 0.40820(4) -0.03848(5) 0.0456(2) Uani 1 1 d . . .
C50 C 0.1448(3) 0.3654(2) -0.1397(2) 0.0854(14) Uani 1 1 d . . .
H50A H 0.1040 0.3809 -0.1786 0.128 Uiso 1 1 calc R . .
H50B H 0.1410 0.3160 -0.1322 0.128 Uiso 1 1 calc R . .
H50C H 0.1948 0.3767 -0.1619 0.128 Uiso 1 1 calc R . .
C51 C 0.1507(2) 0.49674(19) -0.0684(3) 0.0826(13) Uani 1 1 d . . .
H51A H 0.1193 0.5074 -0.1184 0.124 Uiso 1 1 calc R . .
H51B H 0.2049 0.5034 -0.0798 0.124 Uiso 1 1 calc R . .
H51C H 0.1364 0.5269 -0.0230 0.124 Uiso 1 1 calc R . .
C52 C 0.02987(18) 0.4083(2) -0.0328(2) 0.0631(9) Uani 1 1 d . . .
H52A H 0.0151 0.4329 0.0171 0.095 Uiso 1 1 calc R . .
H52B H 0.0113 0.3613 -0.0304 0.095 Uiso 1 1 calc R . .
H52C H 0.0073 0.4309 -0.0822 0.095 Uiso 1 1 calc R . .
C47 C 0.2471(3) 0.21497(19) -0.0096(3) 0.0844(13) Uani 1 1 d . . .
H47A H 0.3014 0.2201 0.0065 0.127 Uiso 1 1 calc R . .
H47B H 0.2384 0.2307 -0.0670 0.127 Uiso 1 1 calc R . .
H47C H 0.2324 0.1669 -0.0057 0.127 Uiso 1 1 calc R . .
C48 C 0.2037(2) 0.21264(18) 0.1551(3) 0.0766(11) Uani 1 1 d . . .
H48A H 0.1855 0.1663 0.1434 0.115 Uiso 1 1 calc R . .
H48B H 0.1752 0.2320 0.2008 0.115 Uiso 1 1 calc R . .
H48C H 0.2584 0.2114 0.1709 0.115 Uiso 1 1 calc R . .
C49 C 0.0938(2) 0.23437(18) 0.0227(3) 0.0731(11) Uani 1 1 d . . .
H49A H 0.0831 0.2507 -0.0341 0.110 Uiso 1 1 calc R . .
H49B H 0.0541 0.2511 0.0590 0.110 Uiso 1 1 calc R . .
H49C H 0.0940 0.1844 0.0230 0.110 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 N1 1.931(2) . ?
Fe1 C4 1.939(3) . ?
Fe1 C12B 2.078(18) . ?
Fe1 C12A 2.087(12) . ?
Fe1 P1B 2.14(2) . ?
Fe1 P3B 2.177(11) . ?
Fe1 P2 2.2079(9) . ?
Fe1 P1A 2.236(4) . ?
Fe1 P3A 2.264(12) . ?
Fe2 N2 1.916(2) . ?
Fe2 C30 1.947(3) . ?
Fe2 C43 2.083(3) . ?
Fe2 P5 2.2008(9) . ?
Fe2 P4 2.2142(9) . ?
Fe2 P6 2.2254(9) . ?
P2 C23 1.827(3) . ?
P2 C22 1.834(4) . ?
P2 C21 1.834(3) . ?
P5 C47 1.829(4) . ?
P5 C49 1.833(4) . ?
P5 C48 1.844(4) . ?
N1 C10 1.328(4) . ?
N1 C11A 1.489(5) . ?
N1 C11B 1.490(7) . ?
N2 C36 1.329(4) . ?
N2 C37 1.472(4) . ?
C1 C3 1.527(4) . ?
C2 C3 1.522(4) . ?
C3 C4 1.533(4) . ?
C4 C5 1.430(4) . ?
C5 C6 1.417(4) . ?
C5 C10 1.418(4) . ?
C6 C7 1.357(5) . ?
C7 C8 1.369(5) . ?
C8 C9 1.361(5) . ?
C9 C10 1.403(4) . ?
C11A C17A 1.502(9) . ?
C11A C18A 1.538(7) . ?
C12A C17A 1.392(10) . ?
C12A C13A 1.395(10) . ?
C13A C14A 1.358(7) . ?
C14A C15A 1.364(10) . ?
C15A C16A 1.373(10) . ?
C16A C17A 1.384(8) . ?
C18A P1A 1.859(8) . ?
P1A C19A 1.849(10) . ?
P1A C20A 1.853(10) . ?
P3A C26A 1.793(9) . ?
P3A C24A 1.802(9) . ?
P3A C25A 1.812(11) . ?
C11B C17B 1.478(15) . ?
C11B C18B 1.534(11) . ?
C12B C17B 1.392(14) . ?
C12B C13B 1.397(14) . ?
C13B C14B 1.395(11) . ?
C14B C15B 1.384(14) . ?
C15B C16B 1.368(14) . ?
C16B C17B 1.376(12) . ?
C18B P1B 1.867(15) . ?
P1B C20B 1.851(16) . ?
P1B C19B 1.858(16) . ?
P3B C25B 1.791(17) . ?
P3B C26B 1.793(16) . ?
P3B C24B 1.804(14) . ?
C27 C29 1.534(4) . ?
C28 C29 1.535(4) . ?
C29 C30 1.537(4) . ?
C30 C31 1.421(4) . ?
C31 C36 1.420(4) . ?
C31 C32 1.421(4) . ?
C32 C33 1.364(4) . ?
C33 C34 1.390(5) . ?
C34 C35 1.344(5) . ?
C35 C36 1.409(4) . ?
C37 C38 1.493(5) . ?
C37 C44 1.583(6) . ?
C38 C39 1.381(5) . ?
C38 C43 1.383(5) . ?
C39 C40 1.340(6) . ?
C40 C41 1.356(6) . ?
C41 C42 1.387(5) . ?
C42 C43 1.399(4) . ?
C44 P4 1.820(4) . ?
P4 C45 1.818(4) . ?
P4 C46 1.819(4) . ?
P6 C51 1.808(4) . ?
P6 C52 1.821(3) . ?
P6 C50 1.827(3) . ?

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
N1 Fe1 C4 81.25(11) . . ?
N1 Fe1 C12B 77.7(4) . . ?
C4 Fe1 C12B 158.9(4) . . ?
N1 Fe1 C12A 81.6(3) . . ?
C4 Fe1 C12A 162.5(3) . . ?
C12B Fe1 C12A 6.2(8) . . ?
N1 Fe1 P1B 81.8(5) . . ?
C4 Fe1 P1B 97.2(6) . . ?
C12B Fe1 P1B 81.5(8) . . ?
C12A Fe1 P1B 77.2(6) . . ?
N1 Fe1 P3B 83.3(3) . . ?
C4 Fe1 P3B 98.1(4) . . ?
C12B Fe1 P3B 77.9(7) . . ?
C12A Fe1 P3B 83.1(5) . . ?
P1B Fe1 P3B 156.8(6) . . ?
N1 Fe1 P2 177.48(7) . . ?
C4 Fe1 P2 96.40(8) . . ?
C12B Fe1 P2 104.6(4) . . ?
C12A Fe1 P2 100.8(3) . . ?
P1B Fe1 P2 99.5(5) . . ?
P3B Fe1 P2 96.1(3) . . ?
N1 Fe1 P1A 82.98(16) . . ?
C4 Fe1 P1A 100.06(18) . . ?
C12B Fe1 P1A 75.8(6) . . ?
C12A Fe1 P1A 81.0(4) . . ?
P1B Fe1 P1A 154.9(5) . . ?
P3B Fe1 P1A 2.1(5) . . ?
P2 Fe1 P1A 96.57(14) . . ?
N1 Fe1 P3A 87.3(2) . . ?
C4 Fe1 P3A 96.7(3) . . ?
C12B Fe1 P3A 84.1(6) . . ?
C12A Fe1 P3A 79.3(4) . . ?
P1B Fe1 P3A 5.7(7) . . ?
P3B Fe1 P3A 161.1(4) . . ?
P2 Fe1 P3A 93.9(2) . . ?
P1A Fe1 P3A 159.1(3) . . ?
N2 Fe2 C30 81.35(11) . . ?
N2 Fe2 C43 80.32(11) . . ?
C30 Fe2 C43 161.30(12) . . ?
N2 Fe2 P5 174.84(8) . . ?
C30 Fe2 P5 96.14(8) . . ?
C43 Fe2 P5 102.42(9) . . ?
N2 Fe2 P4 80.45(9) . . ?
C30 Fe2 P4 100.71(8) . . ?
C43 Fe2 P4 79.91(9) . . ?
P5 Fe2 P4 95.65(4) . . ?
N2 Fe2 P6 88.64(9) . . ?
C30 Fe2 P6 94.45(8) . . ?
C43 Fe2 P6 81.40(9) . . ?
P5 Fe2 P6 96.07(4) . . ?
P4 Fe2 P6 159.69(4) . . ?
C23 P2 C22 100.22(18) . . ?
C23 P2 C21 96.88(19) . . ?
C22 P2 C21 96.94(19) . . ?
C23 P2 Fe1 117.86(13) . . ?
C22 P2 Fe1 119.17(13) . . ?
C21 P2 Fe1 121.08(13) . . ?
C47 P5 C49 96.99(19) . . ?
C47 P5 C48 97.25(19) . . ?
C49 P5 C48 100.11(19) . . ?
C47 P5 Fe2 120.98(14) . . ?
C49 P5 Fe2 119.42(12) . . ?
C48 P5 Fe2 117.46(14) . . ?
C10 N1 C11A 125.9(3) . . ?
C10 N1 C11B 115.4(4) . . ?
C11A N1 C11B 61.6(4) . . ?
C10 N1 Fe1 118.25(19) . . ?
C11A N1 Fe1 109.6(2) . . ?
C11B N1 Fe1 113.2(4) . . ?
C36 N2 C37 124.6(3) . . ?
C36 N2 Fe2 118.31(19) . . ?
C37 N2 Fe2 111.3(2) . . ?
C2 C3 C1 110.8(3) . . ?
C2 C3 C4 114.6(2) . . ?
C1 C3 C4 113.4(3) . . ?
C5 C4 C3 116.2(2) . . ?
C5 C4 Fe1 113.2(2) . . ?
C3 C4 Fe1 130.6(2) . . ?
C6 C5 C10 115.8(3) . . ?
C6 C5 C4 130.3(3) . . ?
C10 C5 C4 113.9(2) . . ?
C7 C6 C5 122.3(3) . . ?
C6 C7 C8 120.4(3) . . ?
C9 C8 C7 120.7(3) . . ?
C8 C9 C10 120.0(3) . . ?
N1 C10 C9 126.2(3) . . ?
N1 C10 C5 113.1(2) . . ?
C9 C10 C5 120.7(3) . . ?
N1 C11A C17A 106.7(4) . . ?
N1 C11A C18A 105.1(4) . . ?
C17A C11A C18A 107.2(5) . . ?
C17A C12A C13A 114.9(9) . . ?
C17A C12A Fe1 110.1(6) . . ?
C13A C12A Fe1 135.0(7) . . ?
C14A C13A C12A 123.5(7) . . ?
C13A C14A C15A 119.7(7) . . ?
C14A C15A C16A 120.1(9) . . ?
C15A C16A C17A 119.2(8) . . ?
C16A C17A C12A 122.5(8) . . ?
C16A C17A C11A 122.6(7) . . ?
C12A C17A C11A 114.6(6) . . ?
C11A C18A P1A 105.8(4) . . ?
C19A P1A C20A 100.2(15) . . ?
C19A P1A C18A 107.5(8) . . ?
C20A P1A C18A 105.6(8) . . ?
C19A P1A Fe1 117.1(10) . . ?
C20A P1A Fe1 124.7(7) . . ?
C18A P1A Fe1 100.4(3) . . ?
C26A P3A C24A 96.5(9) . . ?
C26A P3A C25A 104.8(10) . . ?
C24A P3A C25A 94.2(10) . . ?
C26A P3A Fe1 119.5(7) . . ?
C24A P3A Fe1 113.0(6) . . ?
C25A P3A Fe1 123.1(8) . . ?
C17B C11B N1 101.6(6) . . ?
C17B C11B C18B 109.2(9) . . ?
N1 C11B C18B 105.3(7) . . ?
C17B C12B C13B 115.4(13) . . ?
C17B C12B Fe1 111.5(9) . . ?
C13B C12B Fe1 133.1(10) . . ?
C14B C13B C12B 120.8(10) . . ?
C15B C14B C13B 121.0(12) . . ?
C16B C15B C14B 119.4(16) . . ?
C15B C16B C17B 118.8(14) . . ?
C16B C17B C12B 124.5(12) . . ?
C16B C17B C11B 119.6(10) . . ?
C12B C17B C11B 115.7(10) . . ?
C11B C18B P1B 103.6(11) . . ?
C20B P1B C19B 90.1(16) . . ?
C20B P1B C18B 108.3(16) . . ?
C19B P1B C18B 116(2) . . ?
C20B P1B Fe1 118.6(13) . . ?
C19B P1B Fe1 118.2(15) . . ?
C18B P1B Fe1 105.0(10) . . ?
C25B P3B C26B 100(3) . . ?
C25B P3B C24B 84.9(14) . . ?
C26B P3B C24B 94.8(16) . . ?
C25B P3B Fe1 129(2) . . ?
C26B P3B Fe1 118.2(14) . . ?
C24B P3B Fe1 120.4(7) . . ?
C27 C29 C28 109.8(3) . . ?
C27 C29 C30 116.8(2) . . ?
C28 C29 C30 112.3(3) . . ?
C31 C30 C29 116.7(2) . . ?
C31 C30 Fe2 113.0(2) . . ?
C29 C30 Fe2 130.2(2) . . ?
C36 C31 C32 116.0(3) . . ?
C36 C31 C30 113.6(2) . . ?
C32 C31 C30 130.3(3) . . ?
C33 C32 C31 122.3(3) . . ?
C32 C33 C34 119.5(3) . . ?
C35 C34 C33 121.2(3) . . ?
C34 C35 C36 120.3(3) . . ?
N2 C36 C35 126.3(3) . . ?
N2 C36 C31 113.3(2) . . ?
C35 C36 C31 120.5(3) . . ?
N2 C37 C38 105.8(3) . . ?
N2 C37 C44 106.0(3) . . ?
C38 C37 C44 108.5(3) . . ?
C39 C38 C43 123.9(3) . . ?
C39 C38 C37 122.5(4) . . ?
C43 C38 C37 112.8(3) . . ?
C40 C39 C38 121.0(4) . . ?
C39 C40 C41 118.2(4) . . ?
C40 C41 C42 121.1(4) . . ?
C41 C42 C43 122.6(4) . . ?
C38 C43 C42 113.2(3) . . ?
C38 C43 Fe2 111.6(2) . . ?
C42 C43 Fe2 135.3(3) . . ?
C37 C44 P4 102.4(2) . . ?
C45 P4 C46 100.85(19) . . ?
C45 P4 C44 101.0(2) . . ?
C46 P4 C44 103.8(2) . . ?
C45 P4 Fe2 121.28(13) . . ?
C46 P4 Fe2 121.98(13) . . ?
C44 P4 Fe2 104.86(14) . . ?
C51 P6 C52 99.91(18) . . ?
C51 P6 C50 100.4(2) . . ?
C52 P6 C50 99.79(18) . . ?
C51 P6 Fe2 112.20(15) . . ?
C52 P6 Fe2 119.45(11) . . ?
C50 P6 Fe2 121.49(13) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_bl10_a
_database_code_depnum_ccdc_archive 'CCDC 1430257'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H41 Fe N3 P2'
_chemical_formula_weight         561.45

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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'

_cell_length_a                   10.6131(6)
_cell_length_b                   14.2296(9)
_cell_length_c                   19.7148(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.830(3)
_cell_angle_gamma                90
_cell_volume                     2949.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.02

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.643
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35866
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8606
_reflns_number_gt                6609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+0.6292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8606
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_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
Fe1 Fe 0.80248(2) 0.32783(2) 0.39504(2) 0.02706(7) Uani 1 1 d . . . . .
P1 P 0.70043(5) 0.46774(3) 0.39615(2) 0.03480(11) Uani 1 1 d . . . . .
P2 P 0.90027(4) 0.18700(3) 0.40244(2) 0.03120(10) Uani 1 1 d . . . . .
N1 N 0.66344(12) 0.28059(9) 0.33080(7) 0.0293(3) Uani 1 1 d . . . . .
N2 N 0.92125(14) 0.36934(10) 0.46169(7) 0.0339(3) Uani 1 1 d . . . . .
N3 N 0.98846(16) 0.39074(12) 0.50742(8) 0.0472(4) Uani 1 1 d . . . . .
C1 C 1.0832(2) 0.44587(18) 0.35796(11) 0.0556(6) Uani 1 1 d . . . . .
H1A H 1.0355 0.4925 0.3798 0.083 Uiso 1 1 calc R U . . .
H1B H 1.1565 0.4754 0.3424 0.083 Uiso 1 1 calc R U . . .
H1C H 1.1115 0.3967 0.3906 0.083 Uiso 1 1 calc R U . . .
C2 C 1.0761(2) 0.33042(16) 0.26248(11) 0.0514(5) Uani 1 1 d . . . . .
H2A H 1.1011 0.2796 0.2943 0.077 Uiso 1 1 calc R U . . .
H2B H 1.1514 0.3601 0.2494 0.077 Uiso 1 1 calc R U . . .
H2C H 1.0245 0.3055 0.2221 0.077 Uiso 1 1 calc R U . . .
C3 C 0.99847(18) 0.40346(14) 0.29690(9) 0.0410(4) Uani 1 1 d . . . . .
H3 H 0.9776 0.4548 0.2634 0.049 Uiso 1 1 calc R U . . .
C4 C 0.87155(16) 0.36159(12) 0.31141(8) 0.0321(3) Uani 1 1 d . . . . .
C5 C 0.78203(17) 0.34554(12) 0.25220(8) 0.0326(3) Uani 1 1 d . . . . .
C6 C 0.7926(2) 0.37085(13) 0.18281(9) 0.0404(4) Uani 1 1 d . . . . .
H6 H 0.8667 0.4011 0.1729 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6974(2) 0.35193(15) 0.13092(9) 0.0464(5) Uani 1 1 d . . . . .
H7 H 0.7067 0.3686 0.0857 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5853(2) 0.30768(15) 0.14469(9) 0.0461(5) Uani 1 1 d . . . . .
H8 H 0.5204 0.2955 0.1083 0.055 Uiso 1 1 calc R U . . .
C9 C 0.56810(17) 0.28198(13) 0.20935(9) 0.0389(4) Uani 1 1 d . . . . .
H9 H 0.4921 0.2526 0.2173 0.047 Uiso 1 1 calc R U . . .
C10 C 0.66643(16) 0.29998(12) 0.26523(8) 0.0312(3) Uani 1 1 d . . . . .
C11 C 0.55343(15) 0.23409(12) 0.35432(9) 0.0329(3) Uani 1 1 d . . . . .
H11 H 0.4741 0.2646 0.3328 0.039 Uiso 1 1 calc R U . . .
C12 C 0.55132(16) 0.12817(12) 0.33412(10) 0.0361(4) Uani 1 1 d . . . . .
H12A H 0.5706 0.1231 0.2870 0.043 Uiso 1 1 calc R U . . .
H12B H 0.6194 0.0959 0.3639 0.043 Uiso 1 1 calc R U . . .
C13 C 0.42828(17) 0.07759(12) 0.33863(10) 0.0388(4) Uani 1 1 d . . . . .
C14 C 0.4194(2) 0.00993(14) 0.38792(13) 0.0557(6) Uani 1 1 d . . . . .
H14 H 0.4901 -0.0031 0.4207 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3065(3) -0.03906(17) 0.38942(18) 0.0802(10) Uani 1 1 d . . . . .
H15 H 0.3017 -0.0850 0.4232 0.096 Uiso 1 1 calc R U . . .
C16 C 0.2028(3) -0.02112(19) 0.3424(2) 0.0874(11) Uani 1 1 d . . . . .
H16 H 0.1271 -0.0551 0.3434 0.105 Uiso 1 1 calc R U . . .
C17 C 0.2093(2) 0.0466(2) 0.29365(16) 0.0731(8) Uani 1 1 d . . . . .
H17 H 0.1375 0.0600 0.2617 0.088 Uiso 1 1 calc R U . . .
C18 C 0.32195(18) 0.09564(17) 0.29140(12) 0.0519(5) Uani 1 1 d . . . . .
H18 H 0.3260 0.1415 0.2575 0.062 Uiso 1 1 calc R U . . .
C19 C 0.56796(16) 0.24897(11) 0.43108(9) 0.0336(3) Uani 1 1 d . . . . .
C20 C 0.47084(18) 0.22686(13) 0.46948(11) 0.0438(4) Uani 1 1 d . . . . .
H20 H 0.3932 0.2031 0.4475 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4884(2) 0.23982(15) 0.53986(11) 0.0508(5) Uani 1 1 d . . . . .
H21 H 0.4227 0.2252 0.5656 0.061 Uiso 1 1 calc R U . . .
C22 C 0.6025(2) 0.27414(14) 0.57168(10) 0.0475(5) Uani 1 1 d . . . . .
H22 H 0.6155 0.2820 0.6195 0.057 Uiso 1 1 calc R U . . .
C23 C 0.69870(19) 0.29730(13) 0.53317(9) 0.0390(4) Uani 1 1 d . . . . .
H23 H 0.7760 0.3206 0.5559 0.047 Uiso 1 1 calc R U . . .
C24 C 0.68471(16) 0.28722(11) 0.46190(8) 0.0310(3) Uani 1 1 d . . . . .
C25 C 0.5352(2) 0.46907(16) 0.35799(13) 0.0598(6) Uani 1 1 d . . . . .
H25A H 0.4874 0.4246 0.3817 0.090 Uiso 1 1 calc R U . . .
H25B H 0.5292 0.4517 0.3101 0.090 Uiso 1 1 calc R U . . .
H25C H 0.5006 0.5316 0.3618 0.090 Uiso 1 1 calc R U . . .
C26 C 0.7655(2) 0.56627(15) 0.35262(11) 0.0559(5) Uani 1 1 d . . . . .
H26A H 0.7675 0.5502 0.3050 0.084 Uiso 1 1 calc R U . . .
H26B H 0.8511 0.5796 0.3744 0.084 Uiso 1 1 calc R U . . .
H26C H 0.7124 0.6213 0.3554 0.084 Uiso 1 1 calc R U . . .
C27 C 0.6909(2) 0.51887(14) 0.47990(10) 0.0489(5) Uani 1 1 d . . . . .
H27A H 0.6500 0.5799 0.4743 0.073 Uiso 1 1 calc R U . . .
H27B H 0.7759 0.5261 0.5045 0.073 Uiso 1 1 calc R U . . .
H27C H 0.6416 0.4779 0.5056 0.073 Uiso 1 1 calc R U . . .
C28 C 0.8549(2) 0.10098(13) 0.46352(10) 0.0440(4) Uani 1 1 d . . . . .
H28A H 0.7641 0.0897 0.4544 0.066 Uiso 1 1 calc R U . . .
H28B H 0.8764 0.1250 0.5097 0.066 Uiso 1 1 calc R U . . .
H28C H 0.9002 0.0426 0.4589 0.066 Uiso 1 1 calc R U . . .
C29 C 1.07165(18) 0.18961(15) 0.43071(10) 0.0443(4) Uani 1 1 d . . . . .
H29A H 1.1046 0.1260 0.4331 0.066 Uiso 1 1 calc R U . . .
H29B H 1.0880 0.2185 0.4756 0.066 Uiso 1 1 calc R U . . .
H29C H 1.1132 0.2257 0.3984 0.066 Uiso 1 1 calc R U . . .
C30 C 0.88899(18) 0.11927(14) 0.32353(9) 0.0402(4) Uani 1 1 d . . . . .
H30A H 0.9283 0.0583 0.3330 0.060 Uiso 1 1 calc R U . . .
H30B H 0.9324 0.1525 0.2905 0.060 Uiso 1 1 calc R U . . .
H30C H 0.8002 0.1109 0.3050 0.060 Uiso 1 1 calc R U . . .


_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 N2 1.7925(15) . ?
Fe1 N1 1.9299(13) . ?
Fe1 C4 1.9535(16) . ?
Fe1 C24 2.0206(16) . ?
Fe1 P2 2.2523(5) . ?
Fe1 P1 2.2679(5) . ?
P1 C25 1.811(2) . ?
P1 C27 1.8197(19) . ?
P1 C26 1.828(2) . ?
P2 C30 1.8203(17) . ?
P2 C28 1.8269(19) . ?
P2 C29 1.8286(19) . ?
N1 C10 1.326(2) . ?
N1 C11 1.471(2) . ?
N2 N3 1.113(2) . ?
C1 C3 1.525(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.540(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 C4 1.535(2) . ?
C3 H3 0.9900 . ?
C4 C5 1.420(2) . ?
C5 C6 1.434(2) . ?
C5 C10 1.441(2) . ?
C6 C7 1.364(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.405(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.362(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.434(2) . ?
C9 H9 0.9400 . ?
C11 C19 1.515(2) . ?
C11 C12 1.558(2) . ?
C11 H11 0.9900 . ?
C12 C13 1.504(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.380(3) . ?
C13 C18 1.386(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.364(5) . ?
C15 H15 0.9400 . ?
C16 C17 1.370(5) . ?
C16 H16 0.9400 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.395(2) . ?
C19 C24 1.413(2) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9400 . ?
C21 C22 1.375(3) . ?
C21 H21 0.9400 . ?
C22 C23 1.393(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.400(2) . ?
C23 H23 0.9400 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?

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
N2 Fe1 N1 173.91(6) . . ?
N2 Fe1 C4 103.32(7) . . ?
N1 Fe1 C4 82.70(6) . . ?
N2 Fe1 C24 92.97(7) . . ?
N1 Fe1 C24 80.96(6) . . ?
C4 Fe1 C24 163.25(7) . . ?
N2 Fe1 P2 88.50(5) . . ?
N1 Fe1 P2 92.12(4) . . ?
C4 Fe1 P2 92.92(5) . . ?
C24 Fe1 P2 91.36(5) . . ?
N2 Fe1 P1 89.58(5) . . ?
N1 Fe1 P1 89.35(4) . . ?
C4 Fe1 P1 91.54(5) . . ?
C24 Fe1 P1 84.61(5) . . ?
P2 Fe1 P1 175.451(18) . . ?
C25 P1 C27 101.66(11) . . ?
C25 P1 C26 101.73(12) . . ?
C27 P1 C26 100.99(10) . . ?
C25 P1 Fe1 116.21(7) . . ?
C27 P1 Fe1 116.45(7) . . ?
C26 P1 Fe1 117.22(8) . . ?
C30 P2 C28 102.47(9) . . ?
C30 P2 C29 102.60(9) . . ?
C28 P2 C29 98.80(10) . . ?
C30 P2 Fe1 116.08(6) . . ?
C28 P2 Fe1 118.58(7) . . ?
C29 P2 Fe1 115.60(7) . . ?
C10 N1 C11 121.76(14) . . ?
C10 N1 Fe1 116.71(11) . . ?
C11 N1 Fe1 121.23(11) . . ?
N3 N2 Fe1 173.15(15) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C4 116.39(14) . . ?
C1 C3 C2 108.77(18) . . ?
C4 C3 C2 110.83(15) . . ?
C1 C3 H3 106.8 . . ?
C4 C3 H3 106.8 . . ?
C2 C3 H3 106.8 . . ?
C5 C4 C3 114.54(14) . . ?
C5 C4 Fe1 111.62(12) . . ?
C3 C4 Fe1 133.82(12) . . ?
C4 C5 C6 127.84(16) . . ?
C4 C5 C10 114.60(14) . . ?
C6 C5 C10 117.54(16) . . ?
C7 C6 C5 121.32(18) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.28(17) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 121.74(18) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 119.68(18) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N1 C10 C9 126.89(16) . . ?
N1 C10 C5 113.66(14) . . ?
C9 C10 C5 119.44(15) . . ?
N1 C11 C19 105.96(13) . . ?
N1 C11 C12 109.81(13) . . ?
C19 C11 C12 112.73(14) . . ?
N1 C11 H11 109.4 . . ?
C19 C11 H11 109.4 . . ?
C12 C11 H11 109.4 . . ?
C13 C12 C11 115.47(13) . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C18 118.34(19) . . ?
C14 C13 C12 121.24(19) . . ?
C18 C13 C12 120.38(18) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.7(2) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C24 121.53(17) . . ?
C20 C19 C11 121.88(16) . . ?
C24 C19 C11 116.58(14) . . ?
C21 C20 C19 120.28(19) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.57(17) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.05(18) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 122.52(19) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C19 115.98(15) . . ?
C23 C24 Fe1 129.42(13) . . ?
C19 C24 Fe1 114.45(12) . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C26 H26A 109.5 . . ?
P1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27A 109.5 . . ?
P1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28A 109.5 . . ?
P2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P2 C29 H29A 109.5 . . ?
P2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30A 109.5 . . ?
P2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_refine_diff_density_max         0.900
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.059

