# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_fe5mecntnic_sq
_database_code_depnum_ccdc_archive 'CCDC 1840809'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_fe5mecntnic_sq      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: No reflections were found above 100 degrees 2-theta. Several
solvent molecules were found partially occupied and / or disordered. 
These solvent molecules were SQUEEZE'd out using PLATON. 
;
_vrf_PLAT213_fe5mecntnic_sq      
;
PROBLEM: Atom C28A            has ADP max/min Ratio .....        6.0 prolat
RESPONSE: Atom C28A forms a disordered THF. No efforts were made
to model this disorder.
;
# end Validation Reply Form



_audit_creation_date             2017-03-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H65 Fe2 N5 O2 P2, B F4, C4 H8 O'
_chemical_formula_sum            'C62 H73 B F4 Fe2 N5 O3 P2'
_chemical_formula_weight         1196.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.1283(8)
_cell_length_b                   15.3003(5)
_cell_length_c                   23.5487(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.996(2)
_cell_angle_gamma                90
_cell_volume                     7353.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      61.787
_cell_measurement_theta_min      3.482
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.300
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_max  0.7320
_exptl_absorpt_correction_T_min  0.5006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1517 before and 0.0853 after correction.
The Ratio of minimum to maximum transmission is 0.6839.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1564
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            126475
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        49.999
_diffrn_reflns_theta_max         49.999
_diffrn_reflns_theta_min         3.481
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6070
_reflns_number_total             7546
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex3 (Bruker 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         7546
_refine_ls_number_restraints     572
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0908
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+59.8862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-C31A \\sim P1-C31
 with sigma of 0.02
 P1-C25A \\sim P1-C25
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C31A \\sim
C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.02
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C25A \\sim C26A
\\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim P1: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 P1, C31, C32, C33, C34, C35, C36, C31A, C32A, C33A, C34A, C35A, C36A
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 P1, C25, C26, C27, C28, C29, C30, C25A, C26A, C27A, C28A, C30A, C29A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
 Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=1-FVAR(2)
 Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=
 Sof(H29)=Sof(C30)=Sof(H30)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C23(H23A,H23B), C24(H24A,H24B), C2S(H2SA,H2SB),
 C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C15(H15), C17(H17), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
6.c Fitted hexagon refined as free rotating group:
 C25(C26,C27,C28,C29,C30), C25A(C26A,C27A,C28A,C29A,C30A), C31(C32,C33,C34,C35,
 C36), C31A(C32A,C33A,C34A,C35A,C36A)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.74605(6) 0.81240(7) 0.63628(5) 0.0237(4) Uani 1 1 d . . . . .
Fe2 Fe 0.76169(6) 0.50230(7) 0.67321(5) 0.0238(4) Uani 1 1 d . . . . .
P1 P 0.82401(11) 0.55707(15) 0.75498(10) 0.0361(6) Uani 1 1 d D U . . .
P2 P 0.68145(10) 0.51424(13) 0.71664(9) 0.0270(5) Uani 1 1 d . . . . .
O1 O 0.7859(3) 0.8677(4) 0.7548(3) 0.0538(18) Uani 1 1 d . . . . .
O2 O 0.8495(3) 0.8825(5) 0.5939(3) 0.074(2) Uani 1 1 d . . . . .
N1 N 0.6387(3) 0.8792(4) 0.5350(3) 0.0293(17) Uani 1 1 d . . . . .
N2 N 0.6297(3) 0.9372(4) 0.6169(3) 0.0283(17) Uani 1 1 d . . . . .
N3 N 0.7622(3) 0.8402(4) 0.7075(3) 0.0363(18) Uani 1 1 d . . . . .
N4 N 0.8042(4) 0.8470(5) 0.6050(3) 0.0370(19) Uani 1 1 d . . . . .
N5 N 0.7308(3) 0.6860(5) 0.6315(3) 0.0270(16) Uani 1 1 d . . . . .
C1 C 0.6647(4) 0.8818(5) 0.5928(4) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.5800(4) 0.9348(5) 0.5150(4) 0.035(2) Uani 1 1 d . . . . .
H2A H 0.5409 0.8994 0.4964 0.042 Uiso 1 1 calc R . . . .
H2B H 0.5865 0.9798 0.4868 0.042 Uiso 1 1 calc R . . . .
C3 C 0.5738(4) 0.9760(5) 0.5724(4) 0.035(2) Uani 1 1 d . . . . .
H3A H 0.5778 1.0404 0.5712 0.042 Uiso 1 1 calc R . . . .
H3B H 0.5315 0.9607 0.5805 0.042 Uiso 1 1 calc R . . . .
C4 C 0.6653(4) 0.8285(5) 0.4955(3) 0.027(2) Uani 1 1 d . . . . .
C5 C 0.6444(4) 0.7438(5) 0.4825(3) 0.0228(19) Uani 1 1 d . . . . .
C6 C 0.6726(4) 0.6956(5) 0.4455(3) 0.032(2) Uani 1 1 d . . . . .
H6 H 0.6593 0.6367 0.4367 0.039 Uiso 1 1 calc R . . . .
C7 C 0.7200(5) 0.7316(6) 0.4210(3) 0.038(2) Uani 1 1 d . . . . .
C8 C 0.7388(4) 0.8171(6) 0.4340(3) 0.037(2) Uani 1 1 d . . . . .
H8 H 0.7712 0.8419 0.4174 0.045 Uiso 1 1 calc R . . . .
C9 C 0.7119(4) 0.8682(5) 0.4704(3) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.5939(4) 0.7031(5) 0.5081(3) 0.027(2) Uani 1 1 d . . . . .
H10A H 0.6112 0.6979 0.5508 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.5827 0.6450 0.4910 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.5545 0.7398 0.4994 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.7508(6) 0.6778(6) 0.3815(4) 0.065(3) Uani 1 1 d . . . . .
H11A H 0.7235 0.6812 0.3410 0.097 Uiso 1 1 calc GR . . . .
H11B H 0.7542 0.6168 0.3946 0.097 Uiso 1 1 calc GR . . . .
H11C H 0.7946 0.7006 0.3832 0.097 Uiso 1 1 calc GR . . . .
C12 C 0.7316(4) 0.9621(5) 0.4819(4) 0.040(2) Uani 1 1 d . . . . .
H12A H 0.6984 0.9998 0.4567 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.7739 0.9718 0.4732 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.7352 0.9760 0.5232 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.6446(4) 0.9648(5) 0.6775(3) 0.025(2) Uani 1 1 d . . . . .
C14 C 0.6896(4) 1.0329(5) 0.6942(4) 0.032(2) Uani 1 1 d . . . . .
C15 C 0.7025(4) 1.0615(5) 0.7527(4) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.7332 1.1074 0.7653 0.045 Uiso 1 1 calc R . . . .
C16 C 0.6725(5) 1.0258(6) 0.7924(4) 0.042(2) Uani 1 1 d . . . . .
C17 C 0.6293(4) 0.9582(6) 0.7733(3) 0.034(2) Uani 1 1 d . . . . .
H17 H 0.6085 0.9325 0.8005 0.041 Uiso 1 1 calc R . . . .
C18 C 0.6142(4) 0.9252(5) 0.7158(3) 0.027(2) Uani 1 1 d . . . . .
C19 C 0.7248(5) 1.0720(5) 0.6517(4) 0.042(2) Uani 1 1 d . . . . .
H19A H 0.7534 1.0277 0.6412 0.063 Uiso 1 1 calc GR . . . .
H19B H 0.7512 1.1219 0.6703 0.063 Uiso 1 1 calc GR . . . .
H19C H 0.6925 1.0915 0.6161 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.6856(5) 1.0597(6) 0.8544(4) 0.052(3) Uani 1 1 d . . . . .
H20A H 0.6556 1.1080 0.8558 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.7309 1.0804 0.8674 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.6787 1.0126 0.8804 0.078 Uiso 1 1 calc GR . . . .
C21 C 0.5679(5) 0.8505(6) 0.6982(4) 0.047(3) Uani 1 1 d . . . . .
H21A H 0.5514 0.8492 0.6553 0.070 Uiso 1 1 calc GR . . . .
H21B H 0.5310 0.8576 0.7159 0.070 Uiso 1 1 calc GR . . . .
H21C H 0.5907 0.7956 0.7118 0.070 Uiso 1 1 calc GR . . . .
C22 C 0.7427(4) 0.6131(6) 0.6487(3) 0.026(2) Uani 1 1 d . . . . .
C23 C 0.7704(4) 0.6035(6) 0.7992(4) 0.035(2) Uani 1 1 d . . . . .
H23A H 0.7716 0.5648 0.8331 0.042 Uiso 1 1 calc R . . . .
H23B H 0.7875 0.6614 0.8146 0.042 Uiso 1 1 calc R . . . .
C24 C 0.7003(4) 0.6131(5) 0.7629(3) 0.032(2) Uani 1 1 d . . . . .
H24A H 0.6956 0.6662 0.7381 0.038 Uiso 1 1 calc R . . . .
H24B H 0.6703 0.6179 0.7888 0.038 Uiso 1 1 calc R . . . .
C25 C 0.873(2) 0.655(2) 0.7460(19) 0.044(4) Uani 0.27(3) 1 d D U P A 1
C26 C 0.888(2) 0.660(3) 0.6923(17) 0.045(5) Uani 0.27(3) 1 d G U P A 1
H26 H 0.8712 0.6179 0.6626 0.054 Uiso 0.27(3) 1 calc R . P A 1
C27 C 0.9295(19) 0.726(3) 0.6823(14) 0.049(5) Uani 0.27(3) 1 d G U P A 1
H27 H 0.9404 0.7288 0.6456 0.058 Uiso 0.27(3) 1 calc R . P A 1
C28 C 0.9547(17) 0.7869(17) 0.726(2) 0.054(5) Uani 0.27(3) 1 d G U P A 1
H28 H 0.9827 0.8320 0.7189 0.065 Uiso 0.27(3) 1 calc R . P A 1
C29 C 0.9388(17) 0.782(2) 0.779(2) 0.058(5) Uani 0.27(3) 1 d G U P A 1
H29 H 0.9560 0.8243 0.8092 0.069 Uiso 0.27(3) 1 calc R . P A 1
C30 C 0.8977(17) 0.716(3) 0.7895(16) 0.054(5) Uani 0.27(3) 1 d G U P A 1
H30 H 0.8869 0.7133 0.8262 0.065 Uiso 0.27(3) 1 calc R . P A 1
C25A C 0.8797(7) 0.6462(8) 0.7517(7) 0.040(3) Uani 0.73(3) 1 d D U P A 2
C26A C 0.8932(8) 0.6720(9) 0.6994(6) 0.040(3) Uani 0.73(3) 1 d G U P A 2
H26A H 0.8717 0.6442 0.6635 0.048 Uiso 0.73(3) 1 calc R . P A 2
C27A C 0.9380(7) 0.7386(8) 0.6996(7) 0.052(3) Uani 0.73(3) 1 d G U P A 2
H27A H 0.9472 0.7562 0.6639 0.062 Uiso 0.73(3) 1 calc R . P A 2
C28A C 0.9695(6) 0.7793(7) 0.7521(9) 0.057(4) Uani 0.73(3) 1 d G U P A 2
H28A H 1.0001 0.8248 0.7522 0.069 Uiso 0.73(3) 1 calc R . P A 2
C29A C 0.9560(6) 0.7535(11) 0.8044(8) 0.062(4) Uani 0.73(3) 1 d G U P A 2
H29A H 0.9775 0.7813 0.8402 0.075 Uiso 0.73(3) 1 calc R . P A 2
C30A C 0.9112(7) 0.6869(11) 0.8041(7) 0.058(4) Uani 0.73(3) 1 d G U P A 2
H30A H 0.9020 0.6693 0.8399 0.070 Uiso 0.73(3) 1 calc R . P A 2
C31 C 0.8745(6) 0.4754(9) 0.8093(7) 0.0485(19) Uani 0.471(11) 1 d D U P A 1
C32 C 0.9405(7) 0.4704(9) 0.8104(6) 0.052(2) Uani 0.471(11) 1 d G U P A 1
H32 H 0.9580 0.5080 0.7862 0.063 Uiso 0.471(11) 1 calc R . P A 1
C33 C 0.9810(6) 0.4104(10) 0.8470(6) 0.056(2) Uani 0.471(11) 1 d G U P A 1
H33 H 1.0261 0.4070 0.8477 0.067 Uiso 0.471(11) 1 calc R . P A 1
C34 C 0.9554(7) 0.3554(9) 0.8824(6) 0.057(2) Uani 0.471(11) 1 d G U P A 1
H34 H 0.9830 0.3144 0.9074 0.068 Uiso 0.471(11) 1 calc R . P A 1
C35 C 0.8894(7) 0.3603(9) 0.8813(6) 0.056(2) Uani 0.471(11) 1 d G U P A 1
H35 H 0.8719 0.3227 0.9056 0.068 Uiso 0.471(11) 1 calc R . P A 1
C36 C 0.8490(5) 0.4203(10) 0.8448(7) 0.053(2) Uani 0.471(11) 1 d G U P A 1
H36 H 0.8039 0.4237 0.8440 0.064 Uiso 0.471(11) 1 calc R . P A 1
C31A C 0.8897(5) 0.4987(9) 0.8081(6) 0.0484(19) Uani 0.529(11) 1 d D U P A 2
C32A C 0.9553(6) 0.5068(8) 0.8083(5) 0.052(2) Uani 0.529(11) 1 d G U P A 2
H32A H 0.9676 0.5438 0.7806 0.062 Uiso 0.529(11) 1 calc R . P A 2
C33A C 1.0029(5) 0.4608(9) 0.8492(5) 0.055(2) Uani 0.529(11) 1 d G U P A 2
H33A H 1.0478 0.4663 0.8493 0.066 Uiso 0.529(11) 1 calc R . P A 2
C34A C 0.9849(6) 0.4066(9) 0.8897(5) 0.056(2) Uani 0.529(11) 1 d G U P A 2
H34A H 1.0175 0.3752 0.9176 0.067 Uiso 0.529(11) 1 calc R . P A 2
C35A C 0.9193(6) 0.3985(9) 0.8895(5) 0.056(2) Uani 0.529(11) 1 d G U P A 2
H35A H 0.9071 0.3615 0.9172 0.068 Uiso 0.529(11) 1 calc R . P A 2
C36A C 0.8717(5) 0.4445(9) 0.8487(6) 0.053(2) Uani 0.529(11) 1 d G U P A 2
H36A H 0.8269 0.4390 0.8485 0.064 Uiso 0.529(11) 1 calc R . P A 2
C37 C 0.6695(4) 0.4355(5) 0.7709(4) 0.036(2) Uani 1 1 d . . . . .
C38 C 0.6217(4) 0.4499(6) 0.8022(4) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.5929 0.4986 0.7933 0.048 Uiso 1 1 calc R . . . .
C39 C 0.6175(5) 0.3919(6) 0.8462(4) 0.046(3) Uani 1 1 d . . . . .
H39 H 0.5862 0.4021 0.8680 0.055 Uiso 1 1 calc R . . . .
C40 C 0.6575(5) 0.3202(6) 0.8592(4) 0.052(3) Uani 1 1 d . . . . .
H40 H 0.6534 0.2812 0.8894 0.063 Uiso 1 1 calc R . . . .
C41 C 0.7035(5) 0.3046(6) 0.8286(4) 0.055(3) Uani 1 1 d . . . . .
H41 H 0.7308 0.2545 0.8372 0.066 Uiso 1 1 calc R . . . .
C42 C 0.7098(5) 0.3621(6) 0.7850(4) 0.048(3) Uani 1 1 d . . . . .
H42 H 0.7422 0.3515 0.7644 0.057 Uiso 1 1 calc R . . . .
C43 C 0.5986(4) 0.5309(5) 0.6719(3) 0.027(2) Uani 1 1 d . . . . .
C44 C 0.5541(4) 0.4627(6) 0.6594(4) 0.037(2) Uani 1 1 d . . . . .
H44 H 0.5658 0.4067 0.6763 0.044 Uiso 1 1 calc R . . . .
C45 C 0.4917(5) 0.4766(7) 0.6217(4) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.4613 0.4296 0.6134 0.057 Uiso 1 1 calc R . . . .
C46 C 0.4739(5) 0.5559(7) 0.5970(4) 0.047(3) Uani 1 1 d . . . . .
H46 H 0.4317 0.5641 0.5710 0.056 Uiso 1 1 calc R . . . .
C47 C 0.5169(5) 0.6236(7) 0.6097(4) 0.042(2) Uani 1 1 d . . . . .
H47 H 0.5040 0.6797 0.5935 0.051 Uiso 1 1 calc R . . . .
C48 C 0.5794(4) 0.6118(6) 0.6458(3) 0.031(2) Uani 1 1 d . . . . .
H48 H 0.6094 0.6593 0.6530 0.037 Uiso 1 1 calc R . . . .
C49 C 0.7326(4) 0.3765(5) 0.6334(3) 0.031(2) Uani 1 1 d . . . . .
C50 C 0.8002(4) 0.3753(5) 0.6651(3) 0.032(2) Uani 1 1 d . . . . .
C51 C 0.8340(4) 0.4397(5) 0.6396(4) 0.033(2) Uani 1 1 d . . . . .
C52 C 0.7872(4) 0.4810(5) 0.5927(3) 0.030(2) Uani 1 1 d . . . . .
C53 C 0.7240(4) 0.4449(5) 0.5904(3) 0.030(2) Uani 1 1 d . . . . .
C54 C 0.6811(4) 0.3129(5) 0.6375(4) 0.041(2) Uani 1 1 d . . . . .
H54A H 0.6907 0.2892 0.6775 0.061 Uiso 1 1 calc GR . . . .
H54B H 0.6802 0.2652 0.6096 0.061 Uiso 1 1 calc GR . . . .
H54C H 0.6385 0.3423 0.6283 0.061 Uiso 1 1 calc GR . . . .
C55 C 0.8341(5) 0.3061(5) 0.7090(4) 0.043(2) Uani 1 1 d . . . . .
H55A H 0.8012 0.2666 0.7174 0.064 Uiso 1 1 calc GR . . . .
H55B H 0.8583 0.3346 0.7455 0.064 Uiso 1 1 calc GR . . . .
H55C H 0.8646 0.2728 0.6924 0.064 Uiso 1 1 calc GR . . . .
C56 C 0.9065(4) 0.4479(6) 0.6531(4) 0.045(2) Uani 1 1 d . . . . .
H56A H 0.9181 0.5066 0.6425 0.067 Uiso 1 1 calc GR . . . .
H56B H 0.9238 0.4043 0.6304 0.067 Uiso 1 1 calc GR . . . .
H56C H 0.9256 0.4381 0.6951 0.067 Uiso 1 1 calc GR . . . .
C57 C 0.8033(5) 0.5462(5) 0.5514(4) 0.041(2) Uani 1 1 d . . . . .
H57A H 0.7667 0.5869 0.5384 0.062 Uiso 1 1 calc GR . . . .
H57B H 0.8112 0.5158 0.5172 0.062 Uiso 1 1 calc GR . . . .
H57C H 0.8428 0.5786 0.5715 0.062 Uiso 1 1 calc GR . . . .
C58 C 0.6626(4) 0.4654(6) 0.5450(4) 0.042(2) Uani 1 1 d . . . . .
H58A H 0.6252 0.4602 0.5621 0.063 Uiso 1 1 calc GR . . . .
H58B H 0.6573 0.4244 0.5121 0.063 Uiso 1 1 calc GR . . . .
H58C H 0.6649 0.5252 0.5307 0.063 Uiso 1 1 calc GR . . . .
F1 F 0.3850(3) 0.7289(3) 0.5207(2) 0.0506(14) Uani 1 1 d . . . . .
F2 F 0.4351(2) 0.7982(3) 0.4583(2) 0.0520(14) Uani 1 1 d . . . . .
F3 F 0.3590(3) 0.8677(3) 0.4935(2) 0.0615(16) Uani 1 1 d . . . . .
F4 F 0.4586(3) 0.8362(3) 0.5536(2) 0.0574(15) Uani 1 1 d . . . . .
B1 B 0.4091(5) 0.8068(6) 0.5060(4) 0.036(3) Uani 1 1 d . . . . .
O1S O 0.5488(3) 0.6459(5) 0.7848(3) 0.072(2) Uani 1 1 d . . . . .
C2S C 0.4840(4) 0.6554(6) 0.7522(4) 0.047(3) Uani 1 1 d . . . . .
H2SA H 0.4629 0.5975 0.7430 0.056 Uiso 1 1 calc R . . . .
H2SB H 0.4820 0.6863 0.7148 0.056 Uiso 1 1 calc R . . . .
C3S C 0.4494(5) 0.7083(8) 0.7897(5) 0.068(3) Uani 1 1 d . . . . .
H3SA H 0.4316 0.7633 0.7697 0.082 Uiso 1 1 calc R . . . .
H3SB H 0.4130 0.6744 0.7983 0.082 Uiso 1 1 calc R . . . .
C4S C 0.5015(6) 0.7264(10) 0.8446(5) 0.091(4) Uani 1 1 d . . . . .
H4SA H 0.5197 0.7858 0.8437 0.110 Uiso 1 1 calc R . . . .
H4SB H 0.4841 0.7209 0.8796 0.110 Uiso 1 1 calc R . . . .
C5S C 0.5498(6) 0.6619(10) 0.8450(5) 0.096(5) Uani 1 1 d . . . . .
H5SA H 0.5397 0.6076 0.8638 0.116 Uiso 1 1 calc R . . . .
H5SB H 0.5936 0.6830 0.8671 0.116 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 N3 1.678(7) . ?
Fe1 N4 1.672(8) . ?
Fe1 N5 1.958(7) . ?
Fe1 C1 2.054(8) . ?
Fe2 P1 2.198(2) . ?
Fe2 P2 2.202(2) . ?
Fe2 C22 1.802(10) . ?
Fe2 C49 2.159(7) . ?
Fe2 C50 2.134(8) . ?
Fe2 C51 2.122(8) . ?
Fe2 C52 2.126(8) . ?
Fe2 C53 2.100(8) . ?
P1 C23 1.866(8) . ?
P1 C25 1.861(15) . ?
P1 C25A 1.817(7) . ?
P1 C31 1.906(9) . ?
P1 C31A 1.841(8) . ?
P2 C24 1.847(8) . ?
P2 C37 1.820(9) . ?
P2 C43 1.813(8) . ?
O1 N3 1.173(8) . ?
O2 N4 1.188(9) . ?
N1 C1 1.331(10) . ?
N1 C2 1.477(10) . ?
N1 C4 1.433(10) . ?
N2 C1 1.344(10) . ?
N2 C3 1.485(10) . ?
N2 C13 1.442(10) . ?
N5 C22 1.192(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.377(11) . ?
C4 C9 1.410(11) . ?
C5 C6 1.390(11) . ?
C5 C10 1.491(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(12) . ?
C7 C8 1.379(12) . ?
C7 C11 1.508(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(11) . ?
C9 C12 1.500(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.398(11) . ?
C13 C18 1.375(11) . ?
C14 C15 1.404(11) . ?
C14 C19 1.515(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(12) . ?
C16 C17 1.377(12) . ?
C16 C20 1.505(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(11) . ?
C18 C21 1.493(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.512(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C28A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C37 C38 1.414(12) . ?
C37 C42 1.397(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(11) . ?
C43 C48 1.394(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.402(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.358(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.359(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.430(11) . ?
C49 C53 1.435(11) . ?
C49 C54 1.481(11) . ?
C50 C51 1.437(12) . ?
C50 C55 1.522(11) . ?
C51 C52 1.424(11) . ?
C51 C56 1.489(12) . ?
C52 C53 1.434(12) . ?
C52 C57 1.492(11) . ?
C53 C58 1.485(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
F1 B1 1.375(11) . ?
F2 B1 1.378(12) . ?
F3 B1 1.384(11) . ?
F4 B1 1.393(11) . ?
O1S C2S 1.394(11) . ?
O1S C5S 1.433(12) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.516(13) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.492(15) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.418(15) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?

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
N3 Fe1 N5 107.2(3) . . ?
N3 Fe1 C1 107.1(3) . . ?
N4 Fe1 N3 112.2(3) . . ?
N4 Fe1 N5 114.6(3) . . ?
N4 Fe1 C1 103.4(3) . . ?
N5 Fe1 C1 112.2(3) . . ?
P1 Fe2 P2 85.42(9) . . ?
C22 Fe2 P1 87.4(2) . . ?
C22 Fe2 P2 86.3(3) . . ?
C22 Fe2 C49 133.2(3) . . ?
C22 Fe2 C50 152.5(3) . . ?
C22 Fe2 C51 115.3(3) . . ?
C22 Fe2 C52 86.9(3) . . ?
C22 Fe2 C53 95.6(3) . . ?
C49 Fe2 P1 139.3(2) . . ?
C49 Fe2 P2 96.2(2) . . ?
C50 Fe2 P1 105.6(2) . . ?
C50 Fe2 P2 118.3(3) . . ?
C50 Fe2 C49 38.9(3) . . ?
C51 Fe2 P1 100.0(2) . . ?
C51 Fe2 P2 157.8(2) . . ?
C51 Fe2 C49 65.6(3) . . ?
C51 Fe2 C50 39.5(3) . . ?
C51 Fe2 C52 39.2(3) . . ?
C52 Fe2 P1 127.4(2) . . ?
C52 Fe2 P2 146.1(2) . . ?
C52 Fe2 C49 65.5(3) . . ?
C52 Fe2 C50 65.8(3) . . ?
C53 Fe2 P1 166.1(3) . . ?
C53 Fe2 P2 108.3(3) . . ?
C53 Fe2 C49 39.4(3) . . ?
C53 Fe2 C50 66.3(3) . . ?
C53 Fe2 C51 66.5(3) . . ?
C53 Fe2 C52 39.7(3) . . ?
C23 P1 Fe2 108.8(3) . . ?
C23 P1 C31 101.0(6) . . ?
C25 P1 Fe2 115.5(13) . . ?
C25 P1 C23 100.9(15) . . ?
C25 P1 C31 112.1(15) . . ?
C25A P1 Fe2 119.8(5) . . ?
C25A P1 C23 103.4(6) . . ?
C25A P1 C31A 90.6(7) . . ?
C31 P1 Fe2 116.3(5) . . ?
C31A P1 Fe2 125.8(5) . . ?
C31A P1 C23 105.4(6) . . ?
C24 P2 Fe2 105.5(3) . . ?
C37 P2 Fe2 122.3(3) . . ?
C37 P2 C24 100.2(4) . . ?
C43 P2 Fe2 119.0(3) . . ?
C43 P2 C24 104.9(4) . . ?
C43 P2 C37 102.3(4) . . ?
C1 N1 C2 113.5(6) . . ?
C1 N1 C4 123.7(6) . . ?
C4 N1 C2 122.8(6) . . ?
C1 N2 C3 112.1(6) . . ?
C1 N2 C13 126.8(6) . . ?
C13 N2 C3 120.8(6) . . ?
O1 N3 Fe1 164.7(7) . . ?
O2 N4 Fe1 165.3(7) . . ?
C22 N5 Fe1 152.5(6) . . ?
N1 C1 Fe1 124.4(6) . . ?
N1 C1 N2 109.0(7) . . ?
N2 C1 Fe1 126.7(6) . . ?
N1 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
N1 C2 C3 102.2(6) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N2 C3 C2 103.1(6) . . ?
N2 C3 H3A 111.1 . . ?
N2 C3 H3B 111.1 . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 N1 119.7(7) . . ?
C5 C4 C9 122.1(7) . . ?
C9 C4 N1 118.1(7) . . ?
C4 C5 C6 118.2(8) . . ?
C4 C5 C10 121.7(7) . . ?
C6 C5 C10 120.1(7) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(8) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C11 120.7(8) . . ?
C8 C7 C6 118.7(8) . . ?
C8 C7 C11 120.6(8) . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.2(8) . . ?
C9 C8 H8 118.9 . . ?
C4 C9 C12 121.9(8) . . ?
C8 C9 C4 117.3(7) . . ?
C8 C9 C12 120.8(8) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 117.1(7) . . ?
C18 C13 N2 120.0(7) . . ?
C18 C13 C14 122.9(7) . . ?
C13 C14 C15 117.0(8) . . ?
C13 C14 C19 121.5(7) . . ?
C15 C14 C19 121.5(8) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.6(8) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 117.4(8) . . ?
C15 C16 C20 121.5(9) . . ?
C17 C16 C20 121.1(9) . . ?
C16 C17 H17 118.2 . . ?
C16 C17 C18 123.5(8) . . ?
C18 C17 H17 118.2 . . ?
C13 C18 C17 116.5(7) . . ?
C13 C18 C21 122.7(7) . . ?
C17 C18 C21 120.8(8) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 Fe2 178.5(7) . . ?
P1 C23 H23A 109.3 . . ?
P1 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 P1 111.6(5) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
P2 C24 H24A 110.4 . . ?
P2 C24 H24B 110.4 . . ?
C23 C24 P2 106.5(5) . . ?
C23 C24 H24A 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C26 C25 P1 114(2) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 P1 125(2) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C26A C25A P1 122.3(8) . . ?
C26A C25A C30A 120.0 . . ?
C30A C25A P1 117.7(8) . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C32 C31 P1 115.7(8) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 P1 124.3(8) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C32A C31A P1 122.4(7) . . ?
C32A C31A C36A 120.0 . . ?
C36A C31A P1 117.6(7) . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C38 C37 P2 120.7(6) . . ?
C42 C37 P2 120.8(7) . . ?
C42 C37 C38 118.4(8) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.9(8) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.7(9) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(9) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(9) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 H42 119.4 . . ?
C41 C42 C37 121.2(10) . . ?
C41 C42 H42 119.4 . . ?
C44 C43 P2 121.2(6) . . ?
C44 C43 C48 118.2(7) . . ?
C48 C43 P2 120.5(6) . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.7(8) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(9) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.5(9) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.8(9) . . ?
C48 C47 H47 119.6 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.5(8) . . ?
C47 C48 H48 119.7 . . ?
C50 C49 Fe2 69.6(4) . . ?
C50 C49 C53 107.8(7) . . ?
C50 C49 C54 127.5(8) . . ?
C53 C49 Fe2 68.1(4) . . ?
C53 C49 C54 124.3(7) . . ?
C54 C49 Fe2 133.5(6) . . ?
C49 C50 Fe2 71.5(4) . . ?
C49 C50 C51 108.0(7) . . ?
C49 C50 C55 126.4(8) . . ?
C51 C50 Fe2 69.8(5) . . ?
C51 C50 C55 124.3(8) . . ?
C55 C50 Fe2 134.1(6) . . ?
C50 C51 Fe2 70.7(5) . . ?
C50 C51 C56 124.4(8) . . ?
C52 C51 Fe2 70.6(5) . . ?
C52 C51 C50 108.0(7) . . ?
C52 C51 C56 126.7(8) . . ?
C56 C51 Fe2 133.1(6) . . ?
C51 C52 Fe2 70.3(4) . . ?
C51 C52 C53 108.1(7) . . ?
C51 C52 C57 124.9(8) . . ?
C53 C52 Fe2 69.2(5) . . ?
C53 C52 C57 126.9(7) . . ?
C57 C52 Fe2 129.2(6) . . ?
C49 C53 Fe2 72.5(4) . . ?
C49 C53 C58 126.2(8) . . ?
C52 C53 Fe2 71.2(4) . . ?
C52 C53 C49 107.9(7) . . ?
C52 C53 C58 125.3(8) . . ?
C58 C53 Fe2 129.1(6) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
F1 B1 F2 111.9(7) . . ?
F1 B1 F3 109.0(8) . . ?
F1 B1 F4 109.0(7) . . ?
F2 B1 F3 109.5(7) . . ?
F2 B1 F4 108.2(8) . . ?
F3 B1 F4 109.2(7) . . ?
C2S O1S C5S 106.7(7) . . ?
O1S C2S H2SA 110.4 . . ?
O1S C2S H2SB 110.4 . . ?
O1S C2S C3S 106.8(8) . . ?
H2SA C2S H2SB 108.6 . . ?
C3S C2S H2SA 110.4 . . ?
C3S C2S H2SB 110.4 . . ?
C2S C3S H3SA 110.9 . . ?
C2S C3S H3SB 110.9 . . ?
H3SA C3S H3SB 108.9 . . ?
C4S C3S C2S 104.1(8) . . ?
C4S C3S H3SA 110.9 . . ?
C4S C3S H3SB 110.9 . . ?
C3S C4S H4SA 110.9 . . ?
C3S C4S H4SB 110.9 . . ?
H4SA C4S H4SB 108.9 . . ?
C5S C4S C3S 104.2(10) . . ?
C5S C4S H4SA 110.9 . . ?
C5S C4S H4SB 110.9 . . ?
O1S C5S H5SA 110.4 . . ?
O1S C5S H5SB 110.4 . . ?
C4S C5S O1S 106.5(9) . . ?
C4S C5S H5SA 110.4 . . ?
C4S C5S H5SB 110.4 . . ?
H5SA C5S H5SB 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 P1 C23 C24 -14.3(7) . . . . ?
Fe2 P1 C25 C26 -28(2) . . . . ?
Fe2 P1 C25 C30 158(2) . . . . ?
Fe2 P1 C25A C26A -11.3(9) . . . . ?
Fe2 P1 C25A C30A 171.0(6) . . . . ?
Fe2 P1 C31A C32A 98.0(7) . . . . ?
Fe2 P1 C31A C36A -81.6(8) . . . . ?
Fe2 P2 C24 C23 -51.1(6) . . . . ?
Fe2 P2 C37 C38 173.5(6) . . . . ?
Fe2 P2 C37 C42 -2.6(8) . . . . ?
Fe2 P2 C43 C44 101.5(7) . . . . ?
Fe2 P2 C43 C48 -74.1(7) . . . . ?
Fe2 C49 C50 C51 -60.6(5) . . . . ?
Fe2 C49 C50 C55 131.6(8) . . . . ?
Fe2 C49 C53 C52 62.8(5) . . . . ?
Fe2 C49 C53 C58 -126.1(8) . . . . ?
Fe2 C50 C51 C52 -61.0(5) . . . . ?
Fe2 C50 C51 C56 129.6(8) . . . . ?
Fe2 C51 C52 C53 -59.0(5) . . . . ?
Fe2 C51 C52 C57 124.6(8) . . . . ?
Fe2 C52 C53 C49 -63.7(5) . . . . ?
Fe2 C52 C53 C58 125.1(8) . . . . ?
P1 C23 C24 P2 40.7(7) . . . . ?
P1 C25 C26 C27 -174(3) . . . . ?
P1 C25 C30 C29 174(3) . . . . ?
P1 C25A C26A C27A -177.7(10) . . . . ?
P1 C25A C30A C29A 177.8(10) . . . . ?
P1 C31 C32 C33 -177.6(11) . . . . ?
P1 C31 C36 C35 177.3(12) . . . . ?
P1 C31A C32A C33A -179.6(11) . . . . ?
P1 C31A C36A C35A 179.6(10) . . . . ?
P2 C37 C38 C39 -175.1(7) . . . . ?
P2 C37 C42 C41 176.3(7) . . . . ?
P2 C43 C44 C45 -176.1(6) . . . . ?
P2 C43 C48 C47 177.3(6) . . . . ?
N1 C2 C3 N2 -0.6(8) . . . . ?
N1 C4 C5 C6 -178.0(7) . . . . ?
N1 C4 C5 C10 0.7(11) . . . . ?
N1 C4 C9 C8 177.7(7) . . . . ?
N1 C4 C9 C12 -2.8(11) . . . . ?
N2 C13 C14 C15 178.0(7) . . . . ?
N2 C13 C14 C19 -4.1(11) . . . . ?
N2 C13 C18 C17 -177.4(7) . . . . ?
N2 C13 C18 C21 3.0(11) . . . . ?
N3 Fe1 N4 O2 -14(3) . . . . ?
N4 Fe1 N3 O1 -1(2) . . . . ?
N5 Fe1 N3 O1 126(2) . . . . ?
N5 Fe1 N4 O2 -137(3) . . . . ?
C1 Fe1 N3 O1 -113(2) . . . . ?
C1 Fe1 N4 O2 101(3) . . . . ?
C1 N1 C2 C3 1.1(9) . . . . ?
C1 N1 C4 C5 90.3(10) . . . . ?
C1 N1 C4 C9 -90.5(9) . . . . ?
C1 N2 C3 C2 0.0(9) . . . . ?
C1 N2 C13 C14 82.5(10) . . . . ?
C1 N2 C13 C18 -98.4(9) . . . . ?
C2 N1 C1 Fe1 179.5(5) . . . . ?
C2 N1 C1 N2 -1.1(9) . . . . ?
C2 N1 C4 C5 -90.6(9) . . . . ?
C2 N1 C4 C9 88.6(9) . . . . ?
C3 N2 C1 Fe1 -180.0(5) . . . . ?
C3 N2 C1 N1 0.7(9) . . . . ?
C3 N2 C13 C14 -91.9(9) . . . . ?
C3 N2 C13 C18 87.2(9) . . . . ?
C4 N1 C1 Fe1 -1.3(11) . . . . ?
C4 N1 C1 N2 178.1(7) . . . . ?
C4 N1 C2 C3 -178.1(7) . . . . ?
C4 C5 C6 C7 -1.1(11) . . . . ?
C5 C4 C9 C8 -3.1(11) . . . . ?
C5 C4 C9 C12 176.4(7) . . . . ?
C5 C6 C7 C8 -0.2(12) . . . . ?
C5 C6 C7 C11 179.2(8) . . . . ?
C6 C7 C8 C9 -0.2(13) . . . . ?
C7 C8 C9 C4 1.8(12) . . . . ?
C7 C8 C9 C12 -177.7(8) . . . . ?
C9 C4 C5 C6 2.8(11) . . . . ?
C9 C4 C5 C10 -178.5(7) . . . . ?
C10 C5 C6 C7 -179.8(7) . . . . ?
C11 C7 C8 C9 -179.6(9) . . . . ?
C13 N2 C1 Fe1 5.2(11) . . . . ?
C13 N2 C1 N1 -174.1(7) . . . . ?
C13 N2 C3 C2 175.1(7) . . . . ?
C13 C14 C15 C16 -0.5(12) . . . . ?
C14 C13 C18 C17 1.7(11) . . . . ?
C14 C13 C18 C21 -177.9(8) . . . . ?
C14 C15 C16 C17 1.3(13) . . . . ?
C14 C15 C16 C20 -178.1(8) . . . . ?
C15 C16 C17 C18 -0.7(13) . . . . ?
C16 C17 C18 C13 -0.8(12) . . . . ?
C16 C17 C18 C21 178.8(8) . . . . ?
C18 C13 C14 C15 -1.1(11) . . . . ?
C18 C13 C14 C19 176.8(8) . . . . ?
C19 C14 C15 C16 -178.4(8) . . . . ?
C20 C16 C17 C18 178.7(8) . . . . ?
C23 P1 C25 C26 -145.2(15) . . . . ?
C23 P1 C25 C30 41(3) . . . . ?
C23 P1 C25A C26A -132.4(7) . . . . ?
C23 P1 C25A C30A 49.9(9) . . . . ?
C23 P1 C31A C32A -134.4(7) . . . . ?
C23 P1 C31A C36A 46.0(7) . . . . ?
C24 P2 C37 C38 57.7(7) . . . . ?
C24 P2 C37 C42 -118.4(7) . . . . ?
C24 P2 C43 C44 -140.9(7) . . . . ?
C24 P2 C43 C48 43.5(7) . . . . ?
C25 P1 C23 C24 107.6(15) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C25A P1 C23 C24 114.0(8) . . . . ?
C25A P1 C31A C32A -30.3(8) . . . . ?
C25A P1 C31A C36A 150.1(8) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C25A 0.0 . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
C31 P1 C23 C24 -137.1(7) . . . . ?
C31 P1 C25 C26 108.1(17) . . . . ?
C31 P1 C25 C30 -66(3) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C31A P1 C23 C24 -151.6(7) . . . . ?
C31A P1 C25A C26A 121.6(9) . . . . ?
C31A P1 C25A C30A -56.1(9) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
C37 P2 C24 C23 76.7(6) . . . . ?
C37 P2 C43 C44 -36.7(8) . . . . ?
C37 P2 C43 C48 147.6(7) . . . . ?
C37 C38 C39 C40 -1.4(13) . . . . ?
C38 C37 C42 C41 0.1(13) . . . . ?
C38 C39 C40 C41 0.5(15) . . . . ?
C39 C40 C41 C42 0.8(15) . . . . ?
C40 C41 C42 C37 -1.0(15) . . . . ?
C42 C37 C38 C39 1.1(12) . . . . ?
C43 P2 C24 C23 -177.6(6) . . . . ?
C43 P2 C37 C38 -50.1(7) . . . . ?
C43 P2 C37 C42 133.8(7) . . . . ?
C43 C44 C45 C46 0.2(13) . . . . ?
C44 C43 C48 C47 1.6(12) . . . . ?
C44 C45 C46 C47 -1.1(14) . . . . ?
C45 C46 C47 C48 2.3(14) . . . . ?
C46 C47 C48 C43 -2.5(13) . . . . ?
C48 C43 C44 C45 -0.4(12) . . . . ?
C49 C50 C51 Fe2 61.6(5) . . . . ?
C49 C50 C51 C52 0.6(9) . . . . ?
C49 C50 C51 C56 -168.8(7) . . . . ?
C50 C49 C53 Fe2 -58.4(5) . . . . ?
C50 C49 C53 C52 4.4(8) . . . . ?
C50 C49 C53 C58 175.5(7) . . . . ?
C50 C51 C52 Fe2 61.1(5) . . . . ?
C50 C51 C52 C53 2.1(9) . . . . ?
C50 C51 C52 C57 -174.2(7) . . . . ?
C51 C52 C53 Fe2 59.7(5) . . . . ?
C51 C52 C53 C49 -4.0(9) . . . . ?
C51 C52 C53 C58 -175.2(7) . . . . ?
C53 C49 C50 Fe2 57.5(5) . . . . ?
C53 C49 C50 C51 -3.1(9) . . . . ?
C53 C49 C50 C55 -170.8(7) . . . . ?
C54 C49 C50 Fe2 -129.8(8) . . . . ?
C54 C49 C50 C51 169.6(8) . . . . ?
C54 C49 C50 C55 1.8(13) . . . . ?
C54 C49 C53 Fe2 128.6(8) . . . . ?
C54 C49 C53 C52 -168.6(7) . . . . ?
C54 C49 C53 C58 2.5(13) . . . . ?
C55 C50 C51 Fe2 -130.3(8) . . . . ?
C55 C50 C51 C52 168.7(7) . . . . ?
C55 C50 C51 C56 -0.6(12) . . . . ?
C56 C51 C52 Fe2 -129.9(8) . . . . ?
C56 C51 C52 C53 171.1(8) . . . . ?
C56 C51 C52 C57 -5.2(13) . . . . ?
C57 C52 C53 Fe2 -124.1(8) . . . . ?
C57 C52 C53 C49 172.3(7) . . . . ?
C57 C52 C53 C58 1.1(13) . . . . ?
O1S C2S C3S C4S 0.4(12) . . . . ?
C2S O1S C5S C4S -33.9(14) . . . . ?
C2S C3S C4S C5S -20.4(14) . . . . ?
C3S C4S C5S O1S 33.2(15) . . . . ?
C5S O1S C2S C3S 19.7(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1840854'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_audit_creation_date             2018-05-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H18 Fe N2 O2 P2'
_chemical_formula_sum            'C6 H18 Fe N2 O2 P2'
_chemical_formula_weight         268.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.314(2)
_cell_length_b                   13.917(4)
_cell_length_c                   14.263(4)
_cell_angle_alpha                119.081(3)
_cell_angle_beta                 90.263(3)
_cell_angle_gamma                93.646(4)
_cell_volume                     1265.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8509
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.526
_cell_measurement_theta_min      2.793
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 16892 reflections, Rint = 0.0551
 (6425 with I > 3sig(I), Rint = 0.0441)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4408
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         1.635
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3518
_reflns_number_total             4408
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N4) = Uanis(N3) = Uanis(Fe2)
Uanis(N2) = Uanis(N1)
3.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.13523(6) 0.25930(3) 0.03285(3) 0.01965(14) Uani 1 1 d . . . . .
P1 P -0.16692(11) 0.22396(6) 0.00055(6) 0.0206(2) Uani 1 1 d . . . . .
P2 P 0.16175(11) 0.28071(6) 0.19845(6) 0.0213(2) Uani 1 1 d . . . . .
O1 O 0.2052(3) 0.47211(18) 0.0521(2) 0.0413(6) Uani 1 1 d . . . . .
O2 O 0.2845(4) 0.05728(19) -0.11159(19) 0.0417(6) Uani 1 1 d . . . . .
N1 N 0.1777(3) 0.3831(2) 0.0453(2) 0.0238(4) Uani 1 1 d . . . . .
N2 N 0.2237(3) 0.1419(2) -0.0492(2) 0.0238(4) Uani 1 1 d . . . . .
C1 C -0.2334(5) 0.1572(3) -0.1417(3) 0.0376(9) Uani 1 1 d . . . . .
H1A H -0.172535 0.088484 -0.180195 0.056 Uiso 1 1 calc GR . . . .
H1B H -0.196715 0.206437 -0.170464 0.056 Uiso 1 1 calc GR . . . .
H1C H -0.366599 0.140831 -0.150949 0.056 Uiso 1 1 calc GR . . . .
C2 C -0.2977(5) 0.3449(3) 0.0568(3) 0.0312(8) Uani 1 1 d . . . . .
H2A H -0.278520 0.384969 0.135042 0.047 Uiso 1 1 calc GR . . . .
H2B H -0.428284 0.322073 0.038262 0.047 Uiso 1 1 calc GR . . . .
H2C H -0.256942 0.392945 0.027374 0.047 Uiso 1 1 calc GR . . . .
C3 C -0.2888(5) 0.1340(3) 0.0430(3) 0.0309(8) Uani 1 1 d . . . . .
H3A H -0.283976 0.169780 0.121629 0.046 Uiso 1 1 calc GR . . . .
H3B H -0.230969 0.064058 0.013703 0.046 Uiso 1 1 calc GR . . . .
H3C H -0.416942 0.119966 0.016622 0.046 Uiso 1 1 calc GR . . . .
C4 C 0.1554(5) 0.1536(3) 0.2056(3) 0.0378(9) Uani 1 1 d . . . . .
H4A H 0.253380 0.108957 0.163182 0.057 Uiso 1 1 calc GR . . . .
H4B H 0.036456 0.112256 0.176883 0.057 Uiso 1 1 calc GR . . . .
H4C H 0.173112 0.171144 0.280546 0.057 Uiso 1 1 calc GR . . . .
C5 C 0.3808(4) 0.3491(3) 0.2675(3) 0.0311(8) Uani 1 1 d . . . . .
H5A H 0.480525 0.304642 0.227220 0.047 Uiso 1 1 calc GR . . . .
H5B H 0.382715 0.357601 0.339818 0.047 Uiso 1 1 calc GR . . . .
H5C H 0.397012 0.421944 0.272460 0.047 Uiso 1 1 calc GR . . . .
C6 C 0.0009(5) 0.3616(3) 0.2988(3) 0.0325(8) Uani 1 1 d . . . . .
H6A H 0.039596 0.370704 0.368695 0.049 Uiso 1 1 calc GR . . . .
H6B H -0.121907 0.323499 0.278013 0.049 Uiso 1 1 calc GR . . . .
H6C H -0.001529 0.434252 0.303680 0.049 Uiso 1 1 calc GR . . . .
Fe2 Fe 0.30659(6) 0.25438(3) 0.53043(3) 0.01799(14) Uani 1 1 d . . . . .
P3 P 0.60033(11) 0.21999(6) 0.49989(6) 0.01935(19) Uani 1 1 d . . . . .
P4 P 0.28599(11) 0.28080(6) 0.69737(6) 0.01876(19) Uani 1 1 d . . . . .
O3 O 0.2832(4) 0.46743(18) 0.5506(2) 0.0423(6) Uani 1 1 d . . . A 1
O4 O 0.1089(3) 0.04883(18) 0.39272(19) 0.0397(6) Uani 1 1 d . . . B 1
N3 N 0.2917(3) 0.37779(19) 0.54193(18) 0.01799(14) Uani 1 1 d . . . A 1
N4 N 0.1917(3) 0.13523(19) 0.45162(19) 0.01799(14) Uani 1 1 d . . . B 1
C7 C 0.6498(5) 0.1496(3) 0.3580(3) 0.0368(9) Uani 1 1 d . . . . .
H7A H 0.623926 0.196708 0.326828 0.055 Uiso 1 1 calc GR . . . .
H7B H 0.572874 0.080271 0.320845 0.055 Uiso 1 1 calc GR . . . .
H7C H 0.779327 0.134049 0.349844 0.055 Uiso 1 1 calc GR . . . .
C8 C 0.7047(4) 0.1339(2) 0.5459(3) 0.0262(7) Uani 1 1 d . . . . .
H8A H 0.702425 0.169380 0.624313 0.039 Uiso 1 1 calc GR . . . .
H8B H 0.831933 0.124499 0.523762 0.039 Uiso 1 1 calc GR . . . .
H8C H 0.635919 0.061697 0.514214 0.039 Uiso 1 1 calc GR . . . .
C9 C 0.7595(4) 0.3418(3) 0.5535(3) 0.0315(8) Uani 1 1 d . . . . .
H9A H 0.730337 0.387049 0.520824 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.884937 0.319448 0.537007 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.749250 0.384595 0.631456 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.2649(5) 0.1566(3) 0.7090(3) 0.0343(8) Uani 1 1 d . . . . .
H10A H 0.379302 0.119663 0.688464 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.163617 0.107018 0.661481 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.240467 0.175934 0.783408 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.4667(5) 0.3651(3) 0.7971(3) 0.0305(8) Uani 1 1 d . . . . .
H11A H 0.480886 0.438001 0.802188 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.582177 0.329555 0.775801 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.434219 0.373153 0.867021 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.0843(4) 0.3501(3) 0.7651(3) 0.0307(8) Uani 1 1 d . . . . .
H12A H 0.086756 0.361679 0.838628 0.046 Uiso 1 1 calc GR . . . .
H12B H -0.026760 0.304278 0.726082 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.084401 0.421405 0.767024 0.046 Uiso 1 1 calc GR . . . .


_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 P1 2.2294(11) . ?
Fe1 P2 2.2382(11) . ?
Fe1 N1 1.652(3) . ?
Fe1 N2 1.655(3) . ?
P1 C1 1.821(3) . ?
P1 C2 1.814(3) . ?
P1 C3 1.824(3) . ?
P2 C4 1.818(3) . ?
P2 C5 1.823(3) . ?
P2 C6 1.822(3) . ?
O1 N1 1.199(3) . ?
O2 N2 1.195(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
Fe2 P3 2.2297(11) . ?
Fe2 P4 2.2330(11) . ?
Fe2 N3 1.655(2) . ?
Fe2 N4 1.650(2) . ?
P3 C7 1.820(3) . ?
P3 C8 1.822(3) . ?
P3 C9 1.815(3) . ?
P4 C10 1.813(3) . ?
P4 C11 1.819(3) . ?
P4 C12 1.824(3) . ?
O3 N3 1.198(3) . ?
O4 N4 1.200(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
P1 Fe1 P2 101.09(3) . . ?
N1 Fe1 P1 104.67(9) . . ?
N1 Fe1 P2 106.35(9) . . ?
N1 Fe1 N2 129.46(12) . . ?
N2 Fe1 P1 104.96(9) . . ?
N2 Fe1 P2 106.92(9) . . ?
C1 P1 Fe1 113.29(12) . . ?
C1 P1 C3 102.03(16) . . ?
C2 P1 Fe1 114.83(11) . . ?
C2 P1 C1 102.50(17) . . ?
C2 P1 C3 103.11(16) . . ?
C3 P1 Fe1 119.00(11) . . ?
C4 P2 Fe1 115.37(12) . . ?
C4 P2 C5 101.78(16) . . ?
C4 P2 C6 103.01(17) . . ?
C5 P2 Fe1 113.44(11) . . ?
C6 P2 Fe1 119.50(12) . . ?
C6 P2 C5 101.35(15) . . ?
O1 N1 Fe1 178.2(2) . . ?
O2 N2 Fe1 177.6(2) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P3 Fe2 P4 101.39(3) . . ?
N3 Fe2 P3 105.17(8) . . ?
N3 Fe2 P4 105.02(8) . . ?
N4 Fe2 P3 104.56(8) . . ?
N4 Fe2 P4 106.19(8) . . ?
N4 Fe2 N3 130.97(12) . . ?
C7 P3 Fe2 113.46(12) . . ?
C7 P3 C8 101.53(15) . . ?
C8 P3 Fe2 119.63(11) . . ?
C9 P3 Fe2 114.72(11) . . ?
C9 P3 C7 102.42(17) . . ?
C9 P3 C8 102.84(15) . . ?
C10 P4 Fe2 115.51(11) . . ?
C10 P4 C11 102.94(16) . . ?
C10 P4 C12 102.13(16) . . ?
C11 P4 Fe2 119.08(12) . . ?
C11 P4 C12 100.93(15) . . ?
C12 P4 Fe2 113.89(11) . . ?
O3 N3 Fe2 179.2(2) . . ?
O4 N4 Fe2 178.8(2) . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P4 C10 H10A 109.5 . . ?
P4 C10 H10B 109.5 . . ?
P4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P4 C11 H11A 109.5 . . ?
P4 C11 H11B 109.5 . . ?
P4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 
# 
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# Please retain this information to preserve the provenance of 
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data_cpmefecn
_database_code_depnum_ccdc_archive 'CCDC 1840810'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_audit_creation_date             2017-03-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H39 Fe N P2'
_chemical_formula_sum            'C37 H39 Fe N P2'
_chemical_formula_weight         615.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.257(3)
_cell_length_b                   18.825(4)
_cell_length_c                   14.403(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.316(2)
_cell_angle_gamma                90
_cell_volume                     3189.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8751
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      24.323
_cell_measurement_theta_min      2.215
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0569 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.8906.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.392
_exptl_crystal_size_min          0.262
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28726
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.480
_diffrn_reflns_theta_max         24.480
_diffrn_reflns_theta_min         1.828
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3967
_reflns_number_total             5256
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+2.8390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.77673(3) 0.60142(2) 0.79185(3) 0.04144(14) Uani 1 1 d . . . . .
P1 P 0.67965(6) 0.69453(4) 0.81505(5) 0.0396(2) Uani 1 1 d . . . . .
P2 P 0.80103(6) 0.66022(4) 0.66848(6) 0.0419(2) Uani 1 1 d . . . . .
N1 N 0.5610(2) 0.54078(16) 0.6542(2) 0.0674(8) Uani 1 1 d . . . . .
C1 C 0.6485(3) 0.75242(17) 0.7059(2) 0.0487(8) Uani 1 1 d . . . . .
H1A H 0.5694 0.7670 0.6888 0.058 Uiso 1 1 calc R . . . .
H1B H 0.6953 0.7948 0.7202 0.058 Uiso 1 1 calc R . . . .
C2 C 0.6719(2) 0.71355(16) 0.6212(2) 0.0455(7) Uani 1 1 d . . . . .
H2A H 0.6828 0.7473 0.5737 0.055 Uiso 1 1 calc R . . . .
H2B H 0.6082 0.6831 0.5903 0.055 Uiso 1 1 calc R . . . .
C3 C 0.7379(2) 0.75736(16) 0.9146(2) 0.0439(7) Uani 1 1 d . . . . .
C4 C 0.8145(3) 0.81027(17) 0.9087(3) 0.0555(8) Uani 1 1 d . . . . .
H4 H 0.8346 0.8165 0.8516 0.067 Uiso 1 1 calc R . . . .
C5 C 0.8617(3) 0.8542(2) 0.9877(3) 0.0730(11) Uani 1 1 d . . . . .
H5 H 0.9126 0.8897 0.9829 0.088 Uiso 1 1 calc R . . . .
C6 C 0.8336(4) 0.8454(2) 1.0719(3) 0.0859(13) Uani 1 1 d . . . . .
H6 H 0.8660 0.8743 1.1248 0.103 Uiso 1 1 calc R . . . .
C7 C 0.7579(4) 0.7942(2) 1.0786(3) 0.0853(13) Uani 1 1 d . . . . .
H7 H 0.7381 0.7887 1.1360 0.102 Uiso 1 1 calc R . . . .
C8 C 0.7102(3) 0.7503(2) 1.0011(2) 0.0648(10) Uani 1 1 d . . . . .
H8 H 0.6587 0.7155 1.0070 0.078 Uiso 1 1 calc R . . . .
C9 C 0.5363(3) 0.68345(19) 0.8308(2) 0.0512(8) Uani 1 1 d . . . . .
C10 C 0.4701(3) 0.7433(2) 0.8334(2) 0.0633(10) Uani 1 1 d . . . . .
H10 H 0.4994 0.7881 0.8277 0.076 Uiso 1 1 calc R . . . .
C11 C 0.3626(3) 0.7376(3) 0.8441(3) 0.0884(14) Uani 1 1 d . . . . .
H11 H 0.3196 0.7781 0.8452 0.106 Uiso 1 1 calc R . . . .
C12 C 0.3199(4) 0.6729(4) 0.8530(3) 0.1061(19) Uani 1 1 d . . . . .
H12 H 0.2470 0.6690 0.8600 0.127 Uiso 1 1 calc R . . . .
C13 C 0.3820(4) 0.6128(3) 0.8520(3) 0.1002(16) Uani 1 1 d . . . . .
H13 H 0.3514 0.5686 0.8589 0.120 Uiso 1 1 calc R . . . .
C14 C 0.4927(3) 0.6174(2) 0.8405(3) 0.0710(11) Uani 1 1 d . . . . .
H14 H 0.5352 0.5766 0.8395 0.085 Uiso 1 1 calc R . . . .
C15 C 0.8142(3) 0.61273(16) 0.5603(2) 0.0518(8) Uani 1 1 d . . . . .
C16 C 0.7205(3) 0.57686(18) 0.5026(2) 0.0640(10) Uani 1 1 d . . . . .
H16 H 0.6524 0.5774 0.5191 0.077 Uiso 1 1 calc R . . . .
C17 C 0.7268(4) 0.5404(2) 0.4213(3) 0.0844(13) Uani 1 1 d . . . . .
H17 H 0.6630 0.5172 0.3830 0.101 Uiso 1 1 calc R . . . .
C18 C 0.8258(5) 0.5384(3) 0.3970(3) 0.1009(16) Uani 1 1 d . . . . .
H18 H 0.8294 0.5136 0.3420 0.121 Uiso 1 1 calc R . . . .
C19 C 0.9211(5) 0.5726(2) 0.4529(4) 0.0916(15) Uani 1 1 d . . . . .
H19 H 0.9888 0.5708 0.4358 0.110 Uiso 1 1 calc R . . . .
C20 C 0.9158(3) 0.61007(19) 0.5354(3) 0.0707(11) Uani 1 1 d . . . . .
H20 H 0.9800 0.6331 0.5734 0.085 Uiso 1 1 calc R . . . .
C21 C 0.9105(2) 0.72965(16) 0.6841(2) 0.0455(7) Uani 1 1 d . . . . .
C22 C 0.9232(3) 0.76968(18) 0.6072(3) 0.0590(9) Uani 1 1 d . . . . .
H22 H 0.8787 0.7593 0.5449 0.071 Uiso 1 1 calc R . . . .
C23 C 1.0008(3) 0.8248(2) 0.6212(3) 0.0732(11) Uani 1 1 d . . . . .
H23 H 1.0077 0.8513 0.5687 0.088 Uiso 1 1 calc R . . . .
C24 C 1.0674(3) 0.8401(2) 0.7124(4) 0.0786(12) Uani 1 1 d . . . . .
H24 H 1.1207 0.8765 0.7218 0.094 Uiso 1 1 calc R . . . .
C25 C 1.0555(3) 0.8020(2) 0.7898(3) 0.0706(11) Uani 1 1 d . . . . .
H25 H 1.0999 0.8130 0.8519 0.085 Uiso 1 1 calc R . . . .
C26 C 0.9776(3) 0.74700(17) 0.7759(3) 0.0555(8) Uani 1 1 d . . . . .
H26 H 0.9702 0.7213 0.8290 0.067 Uiso 1 1 calc R . . . .
C27 C 0.6414(3) 0.56592(16) 0.7045(2) 0.0489(8) Uani 1 1 d . . . . .
C28 C 0.8628(3) 0.50491(16) 0.8006(3) 0.0572(9) Uani 1 1 d . . . . .
C29 C 0.9429(3) 0.55914(17) 0.8389(3) 0.0617(10) Uani 1 1 d . . . . .
C30 C 0.9157(3) 0.59041(18) 0.9183(3) 0.0642(10) Uani 1 1 d . . . . .
C31 C 0.8183(3) 0.55442(19) 0.9315(3) 0.0663(10) Uani 1 1 d . . . . .
C32 C 0.7874(3) 0.50099(17) 0.8599(3) 0.0596(9) Uani 1 1 d . . . . .
C33 C 0.8639(4) 0.45616(19) 0.7194(3) 0.0825(12) Uani 1 1 d . . . . .
H33A H 0.7880 0.4398 0.6891 0.124 Uiso 1 1 calc GR . . . .
H33B H 0.9121 0.4162 0.7439 0.124 Uiso 1 1 calc GR . . . .
H33C H 0.8922 0.4810 0.6727 0.124 Uiso 1 1 calc GR . . . .
C34 C 1.0468(3) 0.5727(2) 0.8049(4) 0.0941(15) Uani 1 1 d . . . . .
H34A H 1.0265 0.5704 0.7355 0.141 Uiso 1 1 calc GR . . . .
H34B H 1.1034 0.5374 0.8316 0.141 Uiso 1 1 calc GR . . . .
H34C H 1.0767 0.6190 0.8259 0.141 Uiso 1 1 calc GR . . . .
C35 C 0.9881(4) 0.6419(2) 0.9907(3) 0.0991(16) Uani 1 1 d . . . . .
H35A H 1.0477 0.6600 0.9662 0.149 Uiso 1 1 calc GR . . . .
H35B H 1.0207 0.6177 1.0508 0.149 Uiso 1 1 calc GR . . . .
H35C H 0.9416 0.6805 1.0011 0.149 Uiso 1 1 calc GR . . . .
C36 C 0.7690(5) 0.5647(3) 1.0147(3) 0.1088(17) Uani 1 1 d . . . . .
H36A H 0.7869 0.6116 1.0407 0.163 Uiso 1 1 calc GR . . . .
H36B H 0.8007 0.5302 1.0639 0.163 Uiso 1 1 calc GR . . . .
H36C H 0.6880 0.5590 0.9926 0.163 Uiso 1 1 calc GR . . . .
C37 C 0.6980(3) 0.4453(2) 0.8532(3) 0.0871(13) Uani 1 1 d . . . . .
H37A H 0.6405 0.4633 0.8804 0.131 Uiso 1 1 calc GR . . . .
H37B H 0.7320 0.4038 0.8883 0.131 Uiso 1 1 calc GR . . . .
H37C H 0.6642 0.4331 0.7865 0.131 Uiso 1 1 calc GR . . . .


_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 P1 2.1962(10) . ?
Fe1 P2 2.1838(9) . ?
Fe1 C27 1.899(3) . ?
Fe1 C28 2.087(3) . ?
Fe1 C29 2.113(3) . ?
Fe1 C30 2.126(3) . ?
Fe1 C31 2.124(3) . ?
Fe1 C32 2.116(3) . ?
P1 C1 1.862(3) . ?
P1 C3 1.841(3) . ?
P1 C9 1.845(3) . ?
P2 C2 1.836(3) . ?
P2 C15 1.842(3) . ?
P2 C21 1.841(3) . ?
N1 C27 1.149(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.517(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.387(4) . ?
C3 C8 1.388(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(5) . ?
C9 C14 1.376(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.346(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.415(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(5) . ?
C15 C20 1.391(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.354(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(4) . ?
C21 C26 1.386(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(5) . ?
C26 H26 0.9300 . ?
C28 C29 1.416(4) . ?
C28 C32 1.426(5) . ?
C28 C33 1.489(5) . ?
C29 C30 1.407(5) . ?
C29 C34 1.510(5) . ?
C30 C31 1.431(5) . ?
C30 C35 1.514(5) . ?
C31 C32 1.414(5) . ?
C31 C36 1.498(6) . ?
C32 C37 1.500(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
P2 Fe1 P1 85.57(3) . . ?
C27 Fe1 P1 88.40(10) . . ?
C27 Fe1 P2 86.14(10) . . ?
C27 Fe1 C28 93.80(13) . . ?
C27 Fe1 C29 131.56(14) . . ?
C27 Fe1 C30 150.89(13) . . ?
C27 Fe1 C31 114.41(15) . . ?
C27 Fe1 C32 85.48(13) . . ?
C28 Fe1 P1 166.43(11) . . ?
C28 Fe1 P2 107.93(11) . . ?
C28 Fe1 C29 39.40(12) . . ?
C28 Fe1 C30 66.03(14) . . ?
C28 Fe1 C31 66.29(15) . . ?
C28 Fe1 C32 39.66(13) . . ?
C29 Fe1 P1 140.04(11) . . ?
C29 Fe1 P2 96.45(11) . . ?
C29 Fe1 C30 38.78(14) . . ?
C29 Fe1 C31 65.56(15) . . ?
C29 Fe1 C32 65.58(13) . . ?
C30 Fe1 P1 106.58(11) . . ?
C30 Fe1 P2 119.14(11) . . ?
C31 Fe1 P1 100.63(11) . . ?
C31 Fe1 P2 158.48(11) . . ?
C31 Fe1 C30 39.35(14) . . ?
C32 Fe1 P1 127.46(11) . . ?
C32 Fe1 P2 145.55(11) . . ?
C32 Fe1 C30 65.54(13) . . ?
C32 Fe1 C31 38.97(13) . . ?
C1 P1 Fe1 109.26(10) . . ?
C3 P1 Fe1 121.53(10) . . ?
C3 P1 C1 102.96(14) . . ?
C3 P1 C9 98.72(14) . . ?
C9 P1 Fe1 120.25(12) . . ?
C9 P1 C1 101.15(14) . . ?
C2 P2 Fe1 106.17(10) . . ?
C2 P2 C15 102.87(14) . . ?
C2 P2 C21 100.36(14) . . ?
C15 P2 Fe1 120.42(11) . . ?
C21 P2 Fe1 121.44(11) . . ?
C21 P2 C15 102.38(15) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 P1 110.9(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
P2 C2 H2A 110.2 . . ?
P2 C2 H2B 110.2 . . ?
C1 C2 P2 107.65(19) . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 P1 122.3(2) . . ?
C4 C3 C8 117.7(3) . . ?
C8 C3 P1 119.9(2) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C10 C9 P1 119.6(3) . . ?
C14 C9 P1 121.6(3) . . ?
C14 C9 C10 118.8(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.1(4) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 118.7(4) . . ?
C9 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 P2 119.3(3) . . ?
C16 C15 C20 118.5(3) . . ?
C20 C15 P2 122.2(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 119.8(4) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P2 122.1(3) . . ?
C22 C21 C26 117.7(3) . . ?
C26 C21 P2 120.1(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(4) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
N1 C27 Fe1 176.1(3) . . ?
C29 C28 Fe1 71.28(18) . . ?
C29 C28 C32 107.4(3) . . ?
C29 C28 C33 126.4(4) . . ?
C32 C28 Fe1 71.27(19) . . ?
C32 C28 C33 126.0(3) . . ?
C33 C28 Fe1 127.2(2) . . ?
C28 C29 Fe1 69.33(18) . . ?
C28 C29 C34 123.4(4) . . ?
C30 C29 Fe1 71.12(19) . . ?
C30 C29 C28 108.8(3) . . ?
C30 C29 C34 127.4(4) . . ?
C34 C29 Fe1 131.1(3) . . ?
C29 C30 Fe1 70.10(19) . . ?
C29 C30 C31 107.8(3) . . ?
C29 C30 C35 127.0(4) . . ?
C31 C30 Fe1 70.25(18) . . ?
C31 C30 C35 124.1(4) . . ?
C35 C30 Fe1 134.5(2) . . ?
C30 C31 Fe1 70.40(19) . . ?
C30 C31 C36 125.7(4) . . ?
C32 C31 Fe1 70.22(19) . . ?
C32 C31 C30 107.6(4) . . ?
C32 C31 C36 126.2(4) . . ?
C36 C31 Fe1 131.3(3) . . ?
C28 C32 Fe1 69.07(18) . . ?
C28 C32 C37 125.6(4) . . ?
C31 C32 Fe1 70.81(18) . . ?
C31 C32 C28 108.3(3) . . ?
C31 C32 C37 125.8(4) . . ?
C37 C32 Fe1 130.2(2) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C1 C2 13.5(2) . . . . ?
Fe1 P1 C3 C4 80.4(3) . . . . ?
Fe1 P1 C3 C8 -96.2(3) . . . . ?
Fe1 P1 C9 C10 -172.0(2) . . . . ?
Fe1 P1 C9 C14 8.2(3) . . . . ?
Fe1 P2 C2 C1 49.5(2) . . . . ?
Fe1 P2 C15 C16 67.7(3) . . . . ?
Fe1 P2 C15 C20 -110.8(3) . . . . ?
Fe1 P2 C21 C22 -176.8(2) . . . . ?
Fe1 P2 C21 C26 -1.8(3) . . . . ?
Fe1 C28 C29 C30 60.4(2) . . . . ?
Fe1 C28 C29 C34 -126.4(3) . . . . ?
Fe1 C28 C32 C31 -60.2(2) . . . . ?
Fe1 C28 C32 C37 125.2(3) . . . . ?
Fe1 C29 C30 C31 60.4(2) . . . . ?
Fe1 C29 C30 C35 -131.4(3) . . . . ?
Fe1 C30 C31 C32 60.7(2) . . . . ?
Fe1 C30 C31 C36 -127.3(4) . . . . ?
Fe1 C31 C32 C28 59.1(2) . . . . ?
Fe1 C31 C32 C37 -126.3(3) . . . . ?
P1 C1 C2 P2 -39.0(3) . . . . ?
P1 C3 C4 C5 -176.3(3) . . . . ?
P1 C3 C8 C7 176.3(3) . . . . ?
P1 C9 C10 C11 179.4(3) . . . . ?
P1 C9 C14 C13 -179.8(3) . . . . ?
P2 C15 C16 C17 -179.7(3) . . . . ?
P2 C15 C20 C19 179.4(3) . . . . ?
P2 C21 C22 C23 175.7(3) . . . . ?
P2 C21 C26 C25 -176.0(3) . . . . ?
C1 P1 C3 C4 -42.2(3) . . . . ?
C1 P1 C3 C8 141.2(3) . . . . ?
C1 P1 C9 C10 -51.8(3) . . . . ?
C1 P1 C9 C14 128.5(3) . . . . ?
C2 P2 C15 C16 -50.0(3) . . . . ?
C2 P2 C15 C20 131.5(3) . . . . ?
C2 P2 C21 C22 -60.5(3) . . . . ?
C2 P2 C21 C26 114.6(3) . . . . ?
C3 P1 C1 C2 144.0(2) . . . . ?
C3 P1 C9 C10 53.4(3) . . . . ?
C3 P1 C9 C14 -126.3(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C3 C8 C7 -0.4(5) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C5 C6 C7 C8 0.8(7) . . . . ?
C6 C7 C8 C3 -0.1(6) . . . . ?
C8 C3 C4 C5 0.3(5) . . . . ?
C9 P1 C1 C2 -114.3(2) . . . . ?
C9 P1 C3 C4 -145.9(3) . . . . ?
C9 P1 C3 C8 37.6(3) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C9 C14 C13 0.5(5) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
C11 C12 C13 C14 -0.6(8) . . . . ?
C12 C13 C14 C9 0.2(7) . . . . ?
C14 C9 C10 C11 -0.8(5) . . . . ?
C15 P2 C2 C1 176.9(2) . . . . ?
C15 P2 C21 C22 45.3(3) . . . . ?
C15 P2 C21 C26 -139.7(3) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C16 C15 C20 C19 0.9(5) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C18 C19 C20 C15 -0.2(6) . . . . ?
C20 C15 C16 C17 -1.2(5) . . . . ?
C21 P2 C2 C1 -77.7(2) . . . . ?
C21 P2 C15 C16 -153.8(3) . . . . ?
C21 P2 C15 C20 27.7(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C21 C26 C25 -0.7(5) . . . . ?
C22 C23 C24 C25 -1.3(6) . . . . ?
C23 C24 C25 C26 1.1(6) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C26 C21 C22 C23 0.5(5) . . . . ?
C28 C29 C30 Fe1 -59.3(2) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
C28 C29 C30 C35 169.4(3) . . . . ?
C29 C28 C32 Fe1 62.5(2) . . . . ?
C29 C28 C32 C31 2.4(3) . . . . ?
C29 C28 C32 C37 -172.3(3) . . . . ?
C29 C30 C31 Fe1 -60.3(2) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C29 C30 C31 C36 172.4(3) . . . . ?
C30 C31 C32 Fe1 -60.8(2) . . . . ?
C30 C31 C32 C28 -1.7(4) . . . . ?
C30 C31 C32 C37 172.9(3) . . . . ?
C32 C28 C29 Fe1 -62.5(2) . . . . ?
C32 C28 C29 C30 -2.1(3) . . . . ?
C32 C28 C29 C34 171.1(3) . . . . ?
C33 C28 C29 Fe1 122.9(3) . . . . ?
C33 C28 C29 C30 -176.7(3) . . . . ?
C33 C28 C29 C34 -3.4(5) . . . . ?
C33 C28 C32 Fe1 -122.9(3) . . . . ?
C33 C28 C32 C31 176.9(3) . . . . ?
C33 C28 C32 C37 2.3(5) . . . . ?
C34 C29 C30 Fe1 127.8(3) . . . . ?
C34 C29 C30 C31 -171.8(3) . . . . ?
C34 C29 C30 C35 -3.5(5) . . . . ?
C35 C30 C31 Fe1 131.0(3) . . . . ?
C35 C30 C31 C32 -168.3(3) . . . . ?
C35 C30 C31 C36 3.7(5) . . . . ?
C36 C31 C32 Fe1 127.3(4) . . . . ?
C36 C31 C32 C28 -173.6(3) . . . . ?
C36 C31 C32 C37 1.0(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dppefecn_0m
_database_code_depnum_ccdc_archive 'CCDC 1840853'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
_audit_creation_date             2018-05-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H55 Fe2 N5 O2 P2, B F4, 2(C H2 Cl2)'
_chemical_formula_sum            'C55 H59 B Cl4 F4 Fe2 N5 O2 P2'
_chemical_formula_weight         1224.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.643(7)
_cell_length_b                   14.261(8)
_cell_length_c                   14.533(7)
_cell_angle_alpha                91.49(3)
_cell_angle_beta                 98.57(2)
_cell_angle_gamma                91.66(3)
_cell_volume                     2794(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    110.
_cell_measurement_theta_max      72.251
_cell_measurement_theta_min      4.436
_shelx_estimated_absorpt_T_max   0.543
_shelx_estimated_absorpt_T_min   0.543
_exptl_absorpt_coefficient_mu    6.960
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1473 before and 0.0938 after correction. The Ratio of minimum to maximum transmission is 0.4034. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            73161
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.641
_diffrn_reflns_theta_min         3.077
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10160
_reflns_number_total             10802
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex3 (Bruker 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.762
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+25.2433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C40(H40A,H40B), C41(H41A,H41B), C107(H10C,
 H10D), C108(H10E,H10F)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C15(H15), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C43(H43), C44(H44), C45(H45), C46(H46),
 C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27672(5) 0.69048(5) 0.64394(5) 0.01218(17) Uani 1 1 d . . . . .
Fe2 Fe 0.55305(5) 0.76116(5) 0.89930(5) 0.00851(16) Uani 1 1 d . . . . .
P1 P 0.62529(8) 0.83968(8) 0.80002(8) 0.0098(2) Uani 1 1 d . . . . .
P2 P 0.62529(8) 0.63828(8) 0.84931(8) 0.0100(2) Uani 1 1 d . . . . .
O1 O 0.1666(3) 0.5271(3) 0.6787(3) 0.0391(11) Uani 1 1 d . . . . .
O2 O 0.3671(3) 0.6514(3) 0.4833(3) 0.0323(10) Uani 1 1 d . . . . .
N1 N 0.1293(3) 0.8392(3) 0.6658(3) 0.0133(8) Uani 1 1 d . . . . .
N2 N 0.1292(3) 0.8055(3) 0.5195(3) 0.0112(8) Uani 1 1 d . . . . .
N3 N 0.2114(3) 0.5980(3) 0.6751(3) 0.0223(9) Uani 1 1 d . . . . .
N4 N 0.3343(3) 0.6743(3) 0.5500(3) 0.0206(9) Uani 1 1 d . . . . .
N5 N 0.3783(3) 0.7367(3) 0.7454(3) 0.0142(8) Uani 1 1 d . . . . .
C1 C 0.1412(3) 0.7558(3) 0.4348(3) 0.0136(9) Uani 1 1 d . . . . .
C2 C 0.0777(3) 0.6775(3) 0.4064(3) 0.0160(10) Uani 1 1 d . . . . .
C3 C 0.0858(4) 0.6337(4) 0.3225(4) 0.0230(11) Uani 1 1 d . . . . .
H3 H 0.043150 0.580992 0.302140 0.028 Uiso 1 1 calc R . . . .
C4 C 0.1538(4) 0.6636(4) 0.2666(4) 0.0257(12) Uani 1 1 d . . . . .
C5 C 0.2163(4) 0.7411(4) 0.2970(4) 0.0224(11) Uani 1 1 d . . . . .
H5 H 0.263762 0.761906 0.259754 0.027 Uiso 1 1 calc R . . . .
C6 C 0.2103(4) 0.7887(3) 0.3810(3) 0.0171(10) Uani 1 1 d . . . . .
C7 C 0.0058(4) 0.6413(4) 0.4678(4) 0.0243(11) Uani 1 1 d . . . . .
H7A H -0.035663 0.590047 0.434916 0.036 Uiso 1 1 calc GR . . . .
H7B H -0.036390 0.692278 0.482855 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.042727 0.618278 0.525328 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.1604(5) 0.6140(5) 0.1753(4) 0.0403(17) Uani 1 1 d . . . . .
H8A H 0.108426 0.635739 0.127410 0.060 Uiso 1 1 calc GR . . . .
H8B H 0.151510 0.546141 0.181823 0.060 Uiso 1 1 calc GR . . . .
H8C H 0.225553 0.627611 0.157115 0.060 Uiso 1 1 calc GR . . . .
C9 C 0.2794(4) 0.8711(4) 0.4138(4) 0.0244(11) Uani 1 1 d . . . . .
H9A H 0.240509 0.925474 0.426137 0.037 Uiso 1 1 calc GR . . . .
H9B H 0.320005 0.886049 0.365578 0.037 Uiso 1 1 calc GR . . . .
H9C H 0.322558 0.855299 0.471006 0.037 Uiso 1 1 calc GR . . . .
C10 C 0.0543(4) 0.8789(3) 0.5158(3) 0.0173(10) Uani 1 1 d . . . . .
H10A H -0.011755 0.854487 0.485732 0.021 Uiso 1 1 calc R . . . .
H10B H 0.073928 0.934225 0.482167 0.021 Uiso 1 1 calc R . . . .
C11 C 0.0547(4) 0.9030(3) 0.6198(3) 0.0157(10) Uani 1 1 d . . . . .
H11A H 0.074765 0.969567 0.634745 0.019 Uiso 1 1 calc R . . . .
H11B H -0.011307 0.890268 0.638168 0.019 Uiso 1 1 calc R . . . .
C12 C 0.1687(3) 0.7852(3) 0.6050(3) 0.0106(9) Uani 1 1 d . . . . .
C13 C 0.1484(3) 0.8353(3) 0.7649(3) 0.0130(9) Uani 1 1 d . . . . .
C14 C 0.0920(3) 0.7735(3) 0.8107(3) 0.0154(10) Uani 1 1 d . . . . .
C15 C 0.1099(4) 0.7733(3) 0.9076(4) 0.0173(10) Uani 1 1 d . . . . .
H15 H 0.074574 0.729243 0.939331 0.021 Uiso 1 1 calc R . . . .
C16 C 0.1781(4) 0.8359(3) 0.9589(3) 0.0163(10) Uani 1 1 d . . . . .
C17 C 0.2314(4) 0.8977(3) 0.9111(4) 0.0191(10) Uani 1 1 d . . . . .
H17 H 0.277828 0.941025 0.945728 0.023 Uiso 1 1 calc R . . . .
C18 C 0.2189(3) 0.8983(3) 0.8142(3) 0.0136(9) Uani 1 1 d . . . . .
C19 C 0.2810(4) 0.9632(4) 0.7654(4) 0.0209(11) Uani 1 1 d . . . . .
H19A H 0.334747 0.928470 0.744075 0.031 Uiso 1 1 calc GR . . . .
H19B H 0.309249 1.014367 0.808527 0.031 Uiso 1 1 calc GR . . . .
H19C H 0.239672 0.989339 0.711801 0.031 Uiso 1 1 calc GR . . . .
C20 C 0.0104(4) 0.7110(4) 0.7560(4) 0.0224(11) Uani 1 1 d . . . . .
H20A H -0.045177 0.749486 0.730915 0.034 Uiso 1 1 calc GR . . . .
H20B H -0.012462 0.664491 0.797226 0.034 Uiso 1 1 calc GR . . . .
H20C H 0.036076 0.678802 0.704679 0.034 Uiso 1 1 calc GR . . . .
C21 C 0.1953(5) 0.8378(5) 1.0647(4) 0.0304(13) Uani 1 1 d . . . . .
H21A H 0.255392 0.804039 1.086882 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.138317 0.807647 1.087231 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.203251 0.903047 1.088278 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.4471(3) 0.7451(3) 0.8036(3) 0.0108(9) Uani 1 1 d . . . . .
C23 C 0.4927(3) 0.8591(3) 0.9823(3) 0.0125(9) Uani 1 1 d . . . . .
H23 H 0.457753 0.912664 0.960105 0.015 Uiso 1 1 calc R . . . .
C24 C 0.4503(4) 0.7681(3) 0.9922(3) 0.0150(9) Uani 1 1 d . . . . .
H24 H 0.381981 0.750340 0.977584 0.018 Uiso 1 1 calc R . . . .
C25 C 0.5278(4) 0.7086(3) 1.0277(3) 0.0151(9) Uani 1 1 d . . . . .
H25 H 0.520620 0.644230 1.041350 0.018 Uiso 1 1 calc R . . . .
C26 C 0.6186(4) 0.7634(3) 1.0393(3) 0.0164(10) Uani 1 1 d . . . . .
H26 H 0.682580 0.741621 1.061863 0.020 Uiso 1 1 calc R . . . .
C27 C 0.5967(3) 0.8552(3) 1.0115(3) 0.0149(9) Uani 1 1 d . . . . .
H27 H 0.643414 0.905938 1.012110 0.018 Uiso 1 1 calc R . . . .
C28 C 0.5621(3) 0.9399(3) 0.7468(3) 0.0118(9) Uani 1 1 d . . . . .
C29 C 0.5142(3) 0.9391(3) 0.6552(3) 0.0143(9) Uani 1 1 d . . . . .
H29 H 0.514578 0.884267 0.616691 0.017 Uiso 1 1 calc R . . . .
C30 C 0.4659(4) 1.0173(3) 0.6195(3) 0.0169(10) Uani 1 1 d . . . . .
H30 H 0.432675 1.015744 0.557148 0.020 Uiso 1 1 calc R . . . .
C31 C 0.4662(4) 1.0986(3) 0.6755(4) 0.0178(10) Uani 1 1 d . . . . .
H31 H 0.433743 1.152658 0.651169 0.021 Uiso 1 1 calc R . . . .
C32 C 0.5140(4) 1.0999(3) 0.7662(4) 0.0191(10) Uani 1 1 d . . . . .
H32 H 0.514001 1.155212 0.804092 0.023 Uiso 1 1 calc R . . . .
C33 C 0.5620(4) 1.0218(3) 0.8030(3) 0.0155(9) Uani 1 1 d . . . . .
H33 H 0.594479 1.023546 0.865548 0.019 Uiso 1 1 calc R . . . .
C34 C 0.7522(3) 0.8878(3) 0.8312(3) 0.0121(9) Uani 1 1 d . . . . .
C35 C 0.7932(4) 0.9407(3) 0.7663(3) 0.0144(9) Uani 1 1 d . . . . .
H35 H 0.754271 0.954265 0.708656 0.017 Uiso 1 1 calc R . . . .
C36 C 0.8907(4) 0.9735(3) 0.7858(3) 0.0164(10) Uani 1 1 d . . . . .
H36 H 0.918005 1.010484 0.741918 0.020 Uiso 1 1 calc R . . . .
C37 C 0.9491(4) 0.9528(3) 0.8691(4) 0.0189(10) Uani 1 1 d . . . . .
H37 H 1.016465 0.974197 0.881316 0.023 Uiso 1 1 calc R . . . .
C38 C 0.9086(4) 0.9008(3) 0.9340(3) 0.0172(10) Uani 1 1 d . . . . .
H38 H 0.948254 0.887270 0.991218 0.021 Uiso 1 1 calc R . . . .
C39 C 0.8104(3) 0.8683(3) 0.9161(3) 0.0148(9) Uani 1 1 d . . . . .
H39 H 0.782861 0.832934 0.961138 0.018 Uiso 1 1 calc R . . . .
C40 C 0.6407(3) 0.7568(3) 0.7055(3) 0.0139(9) Uani 1 1 d . . . . .
H40A H 0.575497 0.737978 0.669273 0.017 Uiso 1 1 calc R . . . .
H40B H 0.682634 0.785457 0.663068 0.017 Uiso 1 1 calc R . . . .
C41 C 0.6907(4) 0.6716(3) 0.7521(3) 0.0144(9) Uani 1 1 d . . . . .
H41A H 0.761293 0.687513 0.775681 0.017 Uiso 1 1 calc R . . . .
H41B H 0.687787 0.618613 0.706315 0.017 Uiso 1 1 calc R . . . .
C42 C 0.7200(3) 0.5830(3) 0.9324(3) 0.0141(9) Uani 1 1 d . . . . .
C43 C 0.8175(4) 0.6193(3) 0.9509(4) 0.0196(10) Uani 1 1 d . . . . .
H43 H 0.836105 0.672530 0.918782 0.024 Uiso 1 1 calc R . . . .
C44 C 0.8874(4) 0.5785(4) 1.0157(4) 0.0277(12) Uani 1 1 d . . . . .
H44 H 0.953434 0.603676 1.027086 0.033 Uiso 1 1 calc R . . . .
C45 C 0.8615(4) 0.5013(4) 1.0637(4) 0.0257(12) Uani 1 1 d . . . . .
H45 H 0.909383 0.473604 1.108138 0.031 Uiso 1 1 calc R . . . .
C46 C 0.7645(4) 0.4644(4) 1.0463(4) 0.0211(11) Uani 1 1 d . . . . .
H46 H 0.745880 0.411598 1.079089 0.025 Uiso 1 1 calc R . . . .
C47 C 0.6948(4) 0.5056(3) 0.9806(3) 0.0167(10) Uani 1 1 d . . . . .
H47 H 0.628882 0.480005 0.968724 0.020 Uiso 1 1 calc R . . . .
C48 C 0.5479(3) 0.5363(3) 0.8035(3) 0.0117(9) Uani 1 1 d . . . . .
C49 C 0.4514(4) 0.5246(3) 0.8244(3) 0.0140(9) Uani 1 1 d . . . . .
H49 H 0.425137 0.572100 0.859848 0.017 Uiso 1 1 calc R . . . .
C50 C 0.3937(4) 0.4456(3) 0.7944(4) 0.0169(10) Uani 1 1 d . . . . .
H50 H 0.329287 0.437933 0.811026 0.020 Uiso 1 1 calc R . . . .
C51 C 0.4302(4) 0.3769(3) 0.7397(4) 0.0197(10) Uani 1 1 d . . . . .
H51 H 0.389529 0.323747 0.716612 0.024 Uiso 1 1 calc R . . . .
C52 C 0.5256(4) 0.3865(3) 0.7193(4) 0.0204(11) Uani 1 1 d . . . . .
H52 H 0.551363 0.338352 0.684356 0.024 Uiso 1 1 calc R . . . .
C53 C 0.5838(4) 0.4656(3) 0.7491(3) 0.0183(10) Uani 1 1 d . . . . .
H53 H 0.648457 0.472310 0.732751 0.022 Uiso 1 1 calc R . . . .
F1 F 0.3068(2) 0.1090(2) 0.4661(2) 0.0299(8) Uani 1 1 d . . . . .
F2 F 0.1742(3) 0.0708(3) 0.5375(3) 0.0471(11) Uani 1 1 d . . . . .
F3 F 0.1678(2) 0.1941(2) 0.4394(2) 0.0286(7) Uani 1 1 d . . . . .
F4 F 0.2652(3) 0.2030(3) 0.5815(2) 0.0393(9) Uani 1 1 d . . . . .
B1 B 0.2268(4) 0.1414(4) 0.5052(4) 0.0132(10) Uani 1 1 d . . . . .
Cl1 Cl 0.11521(14) 0.13891(12) 0.82992(12) 0.0476(4) Uani 1 1 d . . . . .
Cl2 Cl 0.16442(11) 0.31869(10) 0.75755(13) 0.0407(4) Uani 1 1 d . . . . .
C107 C 0.1178(5) 0.2049(4) 0.7303(4) 0.0320(13) Uani 1 1 d . . . . .
H10C H 0.159542 0.173528 0.689343 0.038 Uiso 1 1 calc R . . . .
H10D H 0.049811 0.207343 0.695650 0.038 Uiso 1 1 calc R . . . .
Cl3 Cl 0.40258(11) 0.41156(12) 0.48934(10) 0.0375(4) Uani 1 1 d . . . . .
Cl4 Cl 0.20077(11) 0.47353(10) 0.43531(11) 0.0341(3) Uani 1 1 d . . . . .
C108 C 0.2788(5) 0.3995(5) 0.5062(5) 0.0437(17) Uani 1 1 d . . . . .
H10E H 0.274094 0.414087 0.572291 0.052 Uiso 1 1 calc R . . . .
H10F H 0.255674 0.333474 0.492372 0.052 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 N3 1.680(5) . ?
Fe1 N4 1.688(4) . ?
Fe1 N5 1.953(4) . ?
Fe1 C12 2.055(5) . ?
Fe2 P1 2.1796(16) . ?
Fe2 P2 2.1947(16) . ?
Fe2 C22 1.855(5) . ?
Fe2 C23 2.088(4) . ?
Fe2 C24 2.089(4) . ?
Fe2 C25 2.101(5) . ?
Fe2 C26 2.096(5) . ?
Fe2 C27 2.088(4) . ?
P1 C28 1.820(5) . ?
P1 C34 1.832(5) . ?
P1 C40 1.828(5) . ?
P2 C41 1.846(5) . ?
P2 C42 1.842(5) . ?
P2 C48 1.823(5) . ?
O1 N3 1.173(6) . ?
O2 N4 1.169(6) . ?
N1 C11 1.481(6) . ?
N1 C12 1.340(6) . ?
N1 C13 1.427(6) . ?
N2 C1 1.438(6) . ?
N2 C10 1.481(5) . ?
N2 C12 1.321(6) . ?
N5 C22 1.167(6) . ?
C1 C2 1.408(7) . ?
C1 C6 1.391(7) . ?
C2 C3 1.376(7) . ?
C2 C7 1.510(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(8) . ?
C4 C5 1.397(8) . ?
C4 C8 1.504(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(7) . ?
C6 C9 1.506(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.540(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.398(7) . ?
C13 C18 1.399(7) . ?
C14 C15 1.393(7) . ?
C14 C20 1.519(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(7) . ?
C16 C17 1.389(7) . ?
C16 C21 1.521(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(7) . ?
C18 C19 1.499(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.424(7) . ?
C23 C27 1.422(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.420(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.432(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.407(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(7) . ?
C28 C33 1.408(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(7) . ?
C34 C39 1.403(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(7) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.534(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.397(7) . ?
C42 C47 1.385(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.398(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(6) . ?
C48 C53 1.409(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.378(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.394(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(7) . ?
C53 H53 0.9500 . ?
F1 B1 1.388(6) . ?
F2 B1 1.354(6) . ?
F3 B1 1.403(6) . ?
F4 B1 1.423(7) . ?
Cl1 C107 1.751(6) . ?
Cl2 C107 1.739(6) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
Cl3 C108 1.746(7) . ?
Cl4 C108 1.762(7) . ?
C108 H10E 0.9900 . ?
C108 H10F 0.9900 . ?

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
N3 Fe1 N4 116.6(2) . . ?
N3 Fe1 N5 111.8(2) . . ?
N3 Fe1 C12 102.6(2) . . ?
N4 Fe1 N5 106.6(2) . . ?
N4 Fe1 C12 105.46(19) . . ?
N5 Fe1 C12 113.73(17) . . ?
P1 Fe2 P2 85.82(6) . . ?
C22 Fe2 P1 85.66(15) . . ?
C22 Fe2 P2 91.39(14) . . ?
C22 Fe2 C23 99.01(19) . . ?
C22 Fe2 C24 88.1(2) . . ?
C22 Fe2 C25 115.0(2) . . ?
C22 Fe2 C26 153.7(2) . . ?
C22 Fe2 C27 137.19(19) . . ?
C23 Fe2 P1 107.10(14) . . ?
C23 Fe2 P2 163.89(13) . . ?
C23 Fe2 C24 39.88(19) . . ?
C23 Fe2 C25 66.74(18) . . ?
C23 Fe2 C26 66.56(18) . . ?
C23 Fe2 C27 39.83(18) . . ?
C24 Fe2 P1 144.59(14) . . ?
C24 Fe2 P2 129.20(15) . . ?
C24 Fe2 C25 39.61(19) . . ?
C24 Fe2 C26 66.66(19) . . ?
C25 Fe2 P1 158.83(15) . . ?
C25 Fe2 P2 97.74(14) . . ?
C26 Fe2 P1 118.97(15) . . ?
C26 Fe2 P2 98.99(14) . . ?
C26 Fe2 C25 39.89(19) . . ?
C27 Fe2 P1 95.43(15) . . ?
C27 Fe2 P2 131.40(14) . . ?
C27 Fe2 C24 66.73(19) . . ?
C27 Fe2 C25 66.6(2) . . ?
C27 Fe2 C26 39.29(19) . . ?
C28 P1 Fe2 117.94(16) . . ?
C28 P1 C34 101.4(2) . . ?
C28 P1 C40 106.9(2) . . ?
C34 P1 Fe2 121.11(16) . . ?
C40 P1 Fe2 106.54(16) . . ?
C40 P1 C34 101.0(2) . . ?
C41 P2 Fe2 109.52(15) . . ?
C42 P2 Fe2 117.52(15) . . ?
C42 P2 C41 104.6(2) . . ?
C48 P2 Fe2 118.42(15) . . ?
C48 P2 C41 104.1(2) . . ?
C48 P2 C42 101.0(2) . . ?
C12 N1 C11 112.7(4) . . ?
C12 N1 C13 126.5(4) . . ?
C13 N1 C11 120.7(4) . . ?
C1 N2 C10 118.7(4) . . ?
C12 N2 C1 126.9(4) . . ?
C12 N2 C10 113.8(4) . . ?
O1 N3 Fe1 166.3(5) . . ?
O2 N4 Fe1 170.7(5) . . ?
C22 N5 Fe1 165.2(4) . . ?
C2 C1 N2 118.1(4) . . ?
C6 C1 N2 119.8(4) . . ?
C6 C1 C2 121.9(4) . . ?
C1 C2 C7 120.8(4) . . ?
C3 C2 C1 117.7(5) . . ?
C3 C2 C7 121.5(5) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.4(5) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 118.5(5) . . ?
C3 C4 C8 120.9(6) . . ?
C5 C4 C8 120.6(6) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 118.1(5) . . ?
C1 C6 C9 121.1(5) . . ?
C5 C6 C9 120.8(5) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 111.4 . . ?
N2 C10 H10B 111.4 . . ?
N2 C10 C11 101.9(4) . . ?
H10A C10 H10B 109.2 . . ?
C11 C10 H10A 111.4 . . ?
C11 C10 H10B 111.4 . . ?
N1 C11 C10 102.6(3) . . ?
N1 C11 H11A 111.3 . . ?
N1 C11 H11B 111.3 . . ?
C10 C11 H11A 111.3 . . ?
C10 C11 H11B 111.3 . . ?
H11A C11 H11B 109.2 . . ?
N1 C12 Fe1 123.4(3) . . ?
N2 C12 Fe1 127.5(3) . . ?
N2 C12 N1 109.1(4) . . ?
C14 C13 N1 119.6(4) . . ?
C14 C13 C18 121.5(4) . . ?
C18 C13 N1 118.8(4) . . ?
C13 C14 C20 120.6(5) . . ?
C15 C14 C13 118.5(5) . . ?
C15 C14 C20 120.8(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(5) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C21 121.6(5) . . ?
C17 C16 C15 118.4(5) . . ?
C17 C16 C21 120.0(5) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(5) . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C19 121.7(4) . . ?
C17 C18 C13 117.8(4) . . ?
C17 C18 C19 120.5(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 Fe2 177.5(4) . . ?
Fe2 C23 H23 125.2 . . ?
C24 C23 Fe2 70.1(2) . . ?
C24 C23 H23 126.2 . . ?
C27 C23 Fe2 70.1(2) . . ?
C27 C23 H23 126.2 . . ?
C27 C23 C24 107.6(4) . . ?
Fe2 C24 H24 125.0 . . ?
C23 C24 Fe2 70.0(2) . . ?
C23 C24 H24 125.9 . . ?
C25 C24 Fe2 70.6(3) . . ?
C25 C24 C23 108.2(4) . . ?
C25 C24 H24 125.9 . . ?
Fe2 C25 H25 125.7 . . ?
C24 C25 Fe2 69.7(3) . . ?
C24 C25 H25 126.2 . . ?
C24 C25 C26 107.5(4) . . ?
C26 C25 Fe2 69.9(3) . . ?
C26 C25 H25 126.2 . . ?
Fe2 C26 H26 125.4 . . ?
C25 C26 Fe2 70.2(3) . . ?
C25 C26 H26 125.9 . . ?
C27 C26 Fe2 70.1(3) . . ?
C27 C26 C25 108.2(4) . . ?
C27 C26 H26 125.9 . . ?
Fe2 C27 H27 125.1 . . ?
C23 C27 Fe2 70.1(2) . . ?
C23 C27 H27 125.8 . . ?
C26 C27 Fe2 70.7(3) . . ?
C26 C27 C23 108.5(4) . . ?
C26 C27 H27 125.8 . . ?
C29 C28 P1 123.7(3) . . ?
C29 C28 C33 119.2(4) . . ?
C33 C28 P1 117.1(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.1(5) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 H33 120.3 . . ?
C32 C33 C28 119.5(5) . . ?
C32 C33 H33 120.3 . . ?
C35 C34 P1 118.6(4) . . ?
C35 C34 C39 119.6(4) . . ?
C39 C34 P1 121.7(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(5) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.7(5) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.5(5) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 H39 120.2 . . ?
C38 C39 C34 119.6(4) . . ?
C38 C39 H39 120.2 . . ?
P1 C40 H40A 110.5 . . ?
P1 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 P1 106.1(3) . . ?
C41 C40 H40A 110.5 . . ?
C41 C40 H40B 110.5 . . ?
P2 C41 H41A 110.0 . . ?
P2 C41 H41B 110.0 . . ?
C40 C41 P2 108.6(3) . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C43 C42 P2 121.5(4) . . ?
C47 C42 P2 120.1(4) . . ?
C47 C42 C43 118.3(5) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(5) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(5) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.5(5) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.7(5) . . ?
C47 C46 H46 120.1 . . ?
C42 C47 C46 121.2(5) . . ?
C42 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C49 C48 P2 120.5(3) . . ?
C49 C48 C53 118.0(4) . . ?
C53 C48 P2 121.5(4) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(4) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 119.9(5) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(5) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.6(4) . . ?
C53 C52 H52 119.7 . . ?
C48 C53 H53 119.8 . . ?
C52 C53 C48 120.4(5) . . ?
C52 C53 H53 119.8 . . ?
F1 B1 F3 108.9(4) . . ?
F1 B1 F4 107.5(4) . . ?
F2 B1 F1 112.2(4) . . ?
F2 B1 F3 112.1(4) . . ?
F2 B1 F4 108.4(4) . . ?
F3 B1 F4 107.6(4) . . ?
Cl1 C107 H10C 109.2 . . ?
Cl1 C107 H10D 109.2 . . ?
Cl2 C107 Cl1 112.1(3) . . ?
Cl2 C107 H10C 109.2 . . ?
Cl2 C107 H10D 109.2 . . ?
H10C C107 H10D 107.9 . . ?
Cl3 C108 Cl4 112.5(4) . . ?
Cl3 C108 H10E 109.1 . . ?
Cl3 C108 H10F 109.1 . . ?
Cl4 C108 H10E 109.1 . . ?
Cl4 C108 H10F 109.1 . . ?
H10E C108 H10F 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 P1 C28 C29 -105.3(4) . . . . ?
Fe2 P1 C28 C33 74.2(4) . . . . ?
Fe2 P1 C34 C35 -177.4(3) . . . . ?
Fe2 P1 C34 C39 6.3(4) . . . . ?
Fe2 P1 C40 C41 -51.1(3) . . . . ?
Fe2 P2 C41 C40 -25.3(4) . . . . ?
Fe2 P2 C42 C43 -81.2(4) . . . . ?
Fe2 P2 C42 C47 96.6(4) . . . . ?
Fe2 P2 C48 C49 -18.7(4) . . . . ?
Fe2 P2 C48 C53 163.5(3) . . . . ?
Fe2 C23 C24 C25 60.6(3) . . . . ?
Fe2 C23 C27 C26 -60.5(3) . . . . ?
Fe2 C24 C25 C26 59.9(3) . . . . ?
Fe2 C25 C26 C27 60.0(3) . . . . ?
Fe2 C26 C27 C23 60.1(3) . . . . ?
P1 C28 C29 C30 178.8(4) . . . . ?
P1 C28 C33 C32 -179.3(4) . . . . ?
P1 C34 C35 C36 -176.3(3) . . . . ?
P1 C34 C39 C38 175.4(4) . . . . ?
P1 C40 C41 P2 47.1(4) . . . . ?
P2 C42 C43 C44 178.2(4) . . . . ?
P2 C42 C47 C46 -177.8(4) . . . . ?
P2 C48 C49 C50 -176.6(4) . . . . ?
P2 C48 C53 C52 176.6(4) . . . . ?
N1 C13 C14 C15 -177.9(4) . . . . ?
N1 C13 C14 C20 -0.4(6) . . . . ?
N1 C13 C18 C17 175.6(4) . . . . ?
N1 C13 C18 C19 -5.7(6) . . . . ?
N2 C1 C2 C3 176.2(4) . . . . ?
N2 C1 C2 C7 -5.7(7) . . . . ?
N2 C1 C6 C5 -176.9(4) . . . . ?
N2 C1 C6 C9 5.3(7) . . . . ?
N2 C10 C11 N1 -0.3(5) . . . . ?
N4 Fe1 N3 O1 -18.5(18) . . . . ?
N5 Fe1 N3 O1 -141.6(17) . . . . ?
C1 N2 C10 C11 172.0(4) . . . . ?
C1 N2 C12 Fe1 10.7(7) . . . . ?
C1 N2 C12 N1 -171.3(4) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C2 C1 C6 C5 -0.5(7) . . . . ?
C2 C1 C6 C9 -178.4(5) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C2 C3 C4 C8 -180.0(5) . . . . ?
C3 C4 C5 C6 -0.8(8) . . . . ?
C4 C5 C6 C1 1.0(7) . . . . ?
C4 C5 C6 C9 178.9(5) . . . . ?
C6 C1 C2 C3 -0.2(7) . . . . ?
C6 C1 C2 C7 177.9(5) . . . . ?
C7 C2 C3 C4 -177.6(5) . . . . ?
C8 C4 C5 C6 179.2(5) . . . . ?
C10 N2 C1 C2 -84.9(5) . . . . ?
C10 N2 C1 C6 91.6(5) . . . . ?
C10 N2 C12 Fe1 -178.7(3) . . . . ?
C10 N2 C12 N1 -0.7(6) . . . . ?
C11 N1 C12 Fe1 178.6(3) . . . . ?
C11 N1 C12 N2 0.5(5) . . . . ?
C11 N1 C13 C14 88.4(5) . . . . ?
C11 N1 C13 C18 -87.3(5) . . . . ?
C12 Fe1 N3 O1 96.2(18) . . . . ?
C12 N1 C11 C10 -0.1(5) . . . . ?
C12 N1 C13 C14 -87.3(6) . . . . ?
C12 N1 C13 C18 97.0(6) . . . . ?
C12 N2 C1 C2 85.3(6) . . . . ?
C12 N2 C1 C6 -98.2(6) . . . . ?
C12 N2 C10 C11 0.7(5) . . . . ?
C13 N1 C11 C10 -176.3(4) . . . . ?
C13 N1 C12 Fe1 -5.4(7) . . . . ?
C13 N1 C12 N2 176.5(4) . . . . ?
C13 C14 C15 C16 3.4(7) . . . . ?
C14 C13 C18 C17 0.0(7) . . . . ?
C14 C13 C18 C19 178.7(4) . . . . ?
C14 C15 C16 C17 -2.1(7) . . . . ?
C14 C15 C16 C21 178.0(4) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C16 C17 C18 C13 1.4(7) . . . . ?
C16 C17 C18 C19 -177.3(4) . . . . ?
C18 C13 C14 C15 -2.3(7) . . . . ?
C18 C13 C14 C20 175.2(4) . . . . ?
C20 C14 C15 C16 -174.1(4) . . . . ?
C21 C16 C17 C18 179.5(4) . . . . ?
C23 C24 C25 Fe2 -60.2(3) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C24 C23 C27 Fe2 60.4(3) . . . . ?
C24 C23 C27 C26 -0.1(5) . . . . ?
C24 C25 C26 Fe2 -59.8(3) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C26 C27 Fe2 -60.2(3) . . . . ?
C25 C26 C27 C23 -0.1(5) . . . . ?
C27 C23 C24 Fe2 -60.4(3) . . . . ?
C27 C23 C24 C25 0.2(5) . . . . ?
C28 P1 C34 C35 -44.5(4) . . . . ?
C28 P1 C34 C39 139.2(4) . . . . ?
C28 P1 C40 C41 -178.1(3) . . . . ?
C28 C29 C30 C31 0.9(7) . . . . ?
C29 C28 C33 C32 0.2(7) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C30 C31 C32 C33 0.1(8) . . . . ?
C31 C32 C33 C28 0.1(7) . . . . ?
C33 C28 C29 C30 -0.7(7) . . . . ?
C34 P1 C28 C29 119.9(4) . . . . ?
C34 P1 C28 C33 -60.6(4) . . . . ?
C34 P1 C40 C41 76.2(3) . . . . ?
C34 C35 C36 C37 1.2(7) . . . . ?
C35 C34 C39 C38 -0.8(7) . . . . ?
C35 C36 C37 C38 -1.6(7) . . . . ?
C36 C37 C38 C39 0.8(7) . . . . ?
C37 C38 C39 C34 0.4(7) . . . . ?
C39 C34 C35 C36 0.0(6) . . . . ?
C40 P1 C28 C29 14.6(5) . . . . ?
C40 P1 C28 C33 -166.0(4) . . . . ?
C40 P1 C34 C35 65.5(4) . . . . ?
C40 P1 C34 C39 -110.8(4) . . . . ?
C41 P2 C42 C43 40.4(4) . . . . ?
C41 P2 C42 C47 -141.8(4) . . . . ?
C41 P2 C48 C49 -140.5(4) . . . . ?
C41 P2 C48 C53 41.6(4) . . . . ?
C42 P2 C41 C40 -152.1(3) . . . . ?
C42 P2 C48 C49 111.2(4) . . . . ?
C42 P2 C48 C53 -66.7(4) . . . . ?
C42 C43 C44 C45 -0.5(8) . . . . ?
C43 C42 C47 C46 0.1(7) . . . . ?
C43 C44 C45 C46 0.2(8) . . . . ?
C44 C45 C46 C47 0.2(8) . . . . ?
C45 C46 C47 C42 -0.4(7) . . . . ?
C47 C42 C43 C44 0.3(7) . . . . ?
C48 P2 C41 C40 102.3(3) . . . . ?
C48 P2 C42 C43 148.3(4) . . . . ?
C48 P2 C42 C47 -33.8(4) . . . . ?
C48 C49 C50 C51 -2.1(7) . . . . ?
C49 C48 C53 C52 -1.4(7) . . . . ?
C49 C50 C51 C52 2.8(8) . . . . ?
C50 C51 C52 C53 -2.8(8) . . . . ?
C51 C52 C53 C48 2.1(8) . . . . ?
C53 C48 C49 C50 1.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mqb
_database_code_depnum_ccdc_archive 'CCDC 1840824'
_audit_update_record             
;
2018-05-31 deposited with the CCDC.
2018-06-06 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2017-09-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C74 H78 Fe3 N4 O2 P4, C37 H39 Fe N P2, 0.85(C4 H8 O)'
_chemical_formula_sum            'C114.40 H123.80 Fe4 N5 O2.85 P6'
_chemical_formula_weight         2023.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.1733(14)
_cell_length_b                   18.5346(14)
_cell_length_c                   20.2827(15)
_cell_angle_alpha                103.179(2)
_cell_angle_beta                 113.672(2)
_cell_angle_gamma                106.712(2)
_cell_volume                     5514.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      40.027
_cell_measurement_theta_min      2.585
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.450
_exptl_absorpt_coefficient_mu    5.345
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1122 before and 0.0590 after correction. The Ratio of minimum to maximum transmission is 0.8310. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33016
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        40.097
_diffrn_reflns_theta_max         40.10
_diffrn_reflns_theta_min         2.58
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4715
_reflns_number_total             6720
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         6720
_refine_ls_number_restraints     2133
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+40.8093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1323
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(N4) = Uanis(C38)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Fixed Sof: O1S(0.85) C2S(0.85) H2SA(0.85) H2SB(0.85) C3S(0.85) H3SA(0.85)
 H3SB(0.85) C4S(0.85) H4SA(0.85) H4SB(0.85) C5S(0.85) H5SA(0.85) H5SB(0.85)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C51(H51A,H51B), C52(H52A,H52B), C87(H87A,
 H87B), C88(H88A,H88B), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB),
 C5S(H5SA,H5SB)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C54(H54), C55(H55),
  C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63),
 C64(H64), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83),
  C84(H84), C85(H85), C86(H86), C90(H90), C91(H91), C92(H92), C93(H93),
 C94(H94), C96(H96), C97(H97), C98(H98), C99(H99), C100(H100)
5.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C106(H10A,H10B,H10C),
 C107(H10D,H10E,H10F), C108(H10G,H10H,H10I), C109(H10J,H10K,H10L), C110(H11A,
 H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.82048(11) 0.65508(11) 0.35034(10) 0.0182(6) Uani 1 1 d . U . . .
Fe2 Fe 0.63920(12) 0.79041(12) 0.38456(11) 0.0306(6) Uani 1 1 d . U . . .
Fe3 Fe 0.31759(11) 0.65175(11) 0.27001(10) 0.0193(6) Uani 1 1 d . U . . .
P1 P 0.7421(2) 0.57051(19) 0.22666(18) 0.0175(9) Uani 1 1 d . U . . .
P2 P 0.7351(2) 0.56056(19) 0.36833(17) 0.0188(9) Uani 1 1 d . U . . .
P3 P 0.3192(2) 0.55472(19) 0.18580(17) 0.0195(9) Uani 1 1 d . U . . .
P4 P 0.3170(2) 0.57191(19) 0.33495(18) 0.0199(9) Uani 1 1 d . U . . .
O1 O 0.7267(6) 0.8454(6) 0.5503(6) 0.071(3) Uani 1 1 d . U . . .
O2 O 0.6497(6) 0.9389(6) 0.3677(6) 0.075(3) Uani 1 1 d . U . . .
N1 N 0.6903(6) 0.7285(5) 0.3392(5) 0.025(2) Uani 1 1 d . U . . .
N2 N 0.6919(7) 0.8173(6) 0.4810(7) 0.043(3) Uani 1 1 d . U . . .
N3 N 0.6394(7) 0.8696(7) 0.3588(6) 0.049(3) Uani 1 1 d . U . . .
N4 N 0.5158(6) 0.7225(5) 0.3457(5) 0.0181(16) Uani 1 1 d . U . . .
C1 C 0.7146(7) 0.5944(7) 0.4479(6) 0.017(2) Uani 1 1 d . U . . .
C2 C 0.6453(7) 0.6164(6) 0.4396(7) 0.020(2) Uani 1 1 d . U . . .
H2 H 0.602680 0.608217 0.388805 0.024 Uiso 1 1 calc R . . . .
C3 C 0.6363(7) 0.6500(7) 0.5028(6) 0.022(3) Uani 1 1 d . U . . .
H3 H 0.588004 0.663970 0.495306 0.026 Uiso 1 1 calc R . . . .
C4 C 0.6985(7) 0.6628(7) 0.5772(7) 0.023(3) Uani 1 1 d . U . . .
H4 H 0.694173 0.687395 0.621228 0.028 Uiso 1 1 calc R . . . .
C5 C 0.7665(7) 0.6399(7) 0.5868(7) 0.022(3) Uani 1 1 d . U . . .
H5 H 0.808798 0.648341 0.637760 0.026 Uiso 1 1 calc R . . . .
C6 C 0.7742(7) 0.6048(6) 0.5238(6) 0.021(2) Uani 1 1 d . U . . .
H6 H 0.820212 0.587379 0.531546 0.025 Uiso 1 1 calc R . . . .
C7 C 0.7550(7) 0.4723(7) 0.3798(6) 0.017(2) Uani 1 1 d . U . . .
C8 C 0.6978(7) 0.4130(7) 0.3892(6) 0.021(2) Uani 1 1 d . U . . .
H8 H 0.648473 0.419645 0.390718 0.025 Uiso 1 1 calc R . . . .
C9 C 0.7104(8) 0.3448(7) 0.3965(6) 0.024(3) Uani 1 1 d . U . . .
H9 H 0.670287 0.304856 0.402826 0.028 Uiso 1 1 calc R . . . .
C10 C 0.7825(8) 0.3352(7) 0.3946(6) 0.025(3) Uani 1 1 d . U . . .
H10 H 0.792770 0.288979 0.400562 0.030 Uiso 1 1 calc R . . . .
C11 C 0.8390(8) 0.3923(7) 0.3840(6) 0.024(3) Uani 1 1 d . U . . .
H11 H 0.887786 0.385075 0.381859 0.029 Uiso 1 1 calc R . . . .
C12 C 0.8259(7) 0.4600(7) 0.3765(6) 0.019(2) Uani 1 1 d . U . . .
H12 H 0.865465 0.498932 0.368954 0.023 Uiso 1 1 calc R . . . .
C13 C 0.6270(6) 0.5126(6) 0.2795(5) 0.017(2) Uani 1 1 d . U . . .
H13A H 0.587027 0.464161 0.280482 0.021 Uiso 1 1 calc R . . . .
H13B H 0.599718 0.551739 0.275270 0.021 Uiso 1 1 calc R . . . .
C14 C 0.6415(6) 0.4871(6) 0.2102(6) 0.017(2) Uani 1 1 d . U . . .
H14A H 0.588882 0.476874 0.161391 0.020 Uiso 1 1 calc R . . . .
H14B H 0.649588 0.435919 0.204791 0.020 Uiso 1 1 calc R . . . .
C15 C 0.7911(7) 0.5145(7) 0.1839(6) 0.016(2) Uani 1 1 d . U . . .
C16 C 0.7946(7) 0.4431(7) 0.1931(6) 0.020(2) Uani 1 1 d . U . . .
H16 H 0.769526 0.421335 0.221161 0.024 Uiso 1 1 calc R . . . .
C17 C 0.8340(7) 0.4034(7) 0.1620(6) 0.019(2) Uani 1 1 d . U . . .
H17 H 0.835287 0.354633 0.168768 0.023 Uiso 1 1 calc R . . . .
C18 C 0.8717(7) 0.4336(7) 0.1212(6) 0.021(3) Uani 1 1 d . U . . .
H18 H 0.898680 0.406027 0.099986 0.025 Uiso 1 1 calc R . . . .
C19 C 0.8693(7) 0.5047(7) 0.1119(6) 0.018(2) Uani 1 1 d . U . . .
H19 H 0.895872 0.526957 0.085013 0.022 Uiso 1 1 calc R . . . .
C20 C 0.8283(7) 0.5434(7) 0.1417(6) 0.017(2) Uani 1 1 d . U . . .
H20 H 0.825364 0.591025 0.133207 0.020 Uiso 1 1 calc R . . . .
C21 C 0.6985(7) 0.6112(7) 0.1529(6) 0.012(2) Uani 1 1 d . U . . .
C22 C 0.6375(7) 0.5594(7) 0.0746(6) 0.015(2) Uani 1 1 d . U . . .
H22 H 0.614112 0.501857 0.060568 0.018 Uiso 1 1 calc R . . . .
C23 C 0.6104(7) 0.5893(7) 0.0174(7) 0.017(3) Uani 1 1 d . U . . .
H23 H 0.568375 0.552696 -0.035376 0.021 Uiso 1 1 calc R . . . .
C24 C 0.6449(7) 0.6729(7) 0.0370(6) 0.016(2) Uani 1 1 d . U . . .
H24 H 0.627788 0.693693 -0.002703 0.019 Uiso 1 1 calc R . . . .
C25 C 0.7041(7) 0.7266(7) 0.1142(6) 0.016(2) Uani 1 1 d . U . . .
H25 H 0.726415 0.784170 0.128345 0.019 Uiso 1 1 calc R . . . .
C26 C 0.7300(7) 0.6938(7) 0.1704(7) 0.015(2) Uani 1 1 d . U . . .
H26 H 0.771408 0.730314 0.223232 0.018 Uiso 1 1 calc R . . . .
C27 C 0.9433(7) 0.6902(7) 0.4535(7) 0.017(2) Uani 1 1 d . U . . .
C28 C 0.9535(7) 0.6696(7) 0.3874(6) 0.017(2) Uani 1 1 d . U . . .
C29 C 0.9366(7) 0.7254(7) 0.3500(7) 0.020(2) Uani 1 1 d . U . . .
C30 C 0.9134(7) 0.7769(7) 0.3932(7) 0.019(2) Uani 1 1 d . U . . .
C31 C 0.9177(7) 0.7552(7) 0.4576(7) 0.019(2) Uani 1 1 d . U . . .
C32 C 0.9738(7) 0.6606(7) 0.5185(6) 0.027(3) Uani 1 1 d . U . . .
H32A H 0.947906 0.673208 0.551265 0.040 Uiso 1 1 calc GR . . . .
H32B H 1.038648 0.688096 0.550353 0.040 Uiso 1 1 calc GR . . . .
H32C H 0.954558 0.601346 0.496134 0.040 Uiso 1 1 calc GR . . . .
C33 C 0.9960(7) 0.6151(6) 0.3685(6) 0.025(3) Uani 1 1 d . U . . .
H33A H 1.002195 0.583689 0.401693 0.037 Uiso 1 1 calc GR . . . .
H33B H 1.054672 0.648794 0.378132 0.037 Uiso 1 1 calc GR . . . .
H33C H 0.958631 0.577381 0.313387 0.037 Uiso 1 1 calc GR . . . .
C34 C 0.9573(7) 0.7346(6) 0.2874(6) 0.023(3) Uani 1 1 d . U . . .
H34A H 0.951647 0.682236 0.256488 0.034 Uiso 1 1 calc GR . . . .
H34B H 1.018067 0.776298 0.311336 0.034 Uiso 1 1 calc GR . . . .
H34C H 0.915676 0.751405 0.253276 0.034 Uiso 1 1 calc GR . . . .
C35 C 0.8980(7) 0.8492(6) 0.3811(6) 0.024(3) Uani 1 1 d . U . . .
H35A H 0.884672 0.844863 0.328167 0.037 Uiso 1 1 calc GR . . . .
H35B H 0.951400 0.899591 0.419458 0.037 Uiso 1 1 calc GR . . . .
H35C H 0.847888 0.850378 0.387946 0.037 Uiso 1 1 calc GR . . . .
C36 C 0.9028(7) 0.7985(6) 0.5198(6) 0.025(3) Uani 1 1 d . U . . .
H36A H 0.869536 0.829489 0.500621 0.038 Uiso 1 1 calc GR . . . .
H36B H 0.960247 0.836108 0.566609 0.038 Uiso 1 1 calc GR . . . .
H36C H 0.869038 0.758229 0.532790 0.038 Uiso 1 1 calc GR . . . .
C37 C 0.7365(7) 0.6970(7) 0.3388(6) 0.020(2) Uani 1 1 d . U . . .
C38 C 0.4391(8) 0.6923(7) 0.3190(6) 0.0181(16) Uani 1 1 d . U . . .
C39 C 0.2203(7) 0.4650(7) 0.1055(6) 0.019(2) Uani 1 1 d . U . . .
C40 C 0.1368(7) 0.4521(7) 0.0951(6) 0.024(3) Uani 1 1 d . U . . .
H40 H 0.130494 0.492081 0.128543 0.029 Uiso 1 1 calc R . . . .
C41 C 0.0627(8) 0.3826(7) 0.0374(7) 0.031(3) Uani 1 1 d . U . . .
H41 H 0.006088 0.374567 0.031624 0.037 Uiso 1 1 calc R . . . .
C42 C 0.0706(8) 0.3250(8) -0.0117(7) 0.039(3) Uani 1 1 d . U . . .
H42 H 0.019486 0.276660 -0.050993 0.046 Uiso 1 1 calc R . . . .
C43 C 0.1519(8) 0.3369(7) -0.0043(7) 0.034(3) Uani 1 1 d . U . . .
H43 H 0.156545 0.297468 -0.039808 0.040 Uiso 1 1 calc R . . . .
C44 C 0.2272(8) 0.4054(7) 0.0542(6) 0.025(3) Uani 1 1 d . U . . .
H44 H 0.283573 0.412355 0.059753 0.030 Uiso 1 1 calc R . . . .
C45 C 0.3767(8) 0.5903(7) 0.1359(6) 0.016(2) Uani 1 1 d . U . . .
C46 C 0.3287(7) 0.5917(6) 0.0637(6) 0.017(2) Uani 1 1 d . U . . .
H46 H 0.265650 0.566631 0.037674 0.020 Uiso 1 1 calc R . . . .
C47 C 0.3706(7) 0.6292(6) 0.0281(6) 0.019(2) Uani 1 1 d . U . . .
H47 H 0.336324 0.631198 -0.020618 0.023 Uiso 1 1 calc R . . . .
C48 C 0.4612(7) 0.6631(6) 0.0636(6) 0.019(2) Uani 1 1 d . U . . .
H48 H 0.490192 0.688464 0.039602 0.022 Uiso 1 1 calc R . . . .
C49 C 0.5097(8) 0.6600(6) 0.1340(6) 0.017(2) Uani 1 1 d . U . . .
H49 H 0.572598 0.682596 0.158504 0.021 Uiso 1 1 calc R . . . .
C50 C 0.4677(7) 0.6241(6) 0.1699(6) 0.014(2) Uani 1 1 d . U . . .
H50 H 0.502549 0.622937 0.218954 0.017 Uiso 1 1 calc R . . . .
C51 C 0.3808(7) 0.5067(7) 0.2427(6) 0.018(2) Uani 1 1 d . U . . .
H51A H 0.375113 0.456196 0.207375 0.022 Uiso 1 1 calc R . . . .
H51B H 0.444461 0.544730 0.276431 0.022 Uiso 1 1 calc R . . . .
C52 C 0.3396(7) 0.4867(6) 0.2925(6) 0.019(2) Uani 1 1 d . U . . .
H52A H 0.380549 0.476369 0.335156 0.023 Uiso 1 1 calc R . . . .
H52B H 0.283454 0.436232 0.259701 0.023 Uiso 1 1 calc R . . . .
C53 C 0.3989(7) 0.6163(7) 0.4396(6) 0.018(2) Uani 1 1 d . U . . .
C54 C 0.4434(7) 0.6998(7) 0.4808(7) 0.022(3) Uani 1 1 d . U . . .
H54 H 0.433260 0.734665 0.453729 0.026 Uiso 1 1 calc R . . . .
C55 C 0.5019(7) 0.7340(8) 0.5598(7) 0.029(3) Uani 1 1 d . U . . .
H55 H 0.532315 0.791835 0.586940 0.035 Uiso 1 1 calc R . . . .
C56 C 0.5161(7) 0.6833(8) 0.5995(7) 0.028(3) Uani 1 1 d . U . . .
H56 H 0.556403 0.706637 0.654224 0.034 Uiso 1 1 calc R . . . .
C57 C 0.4734(7) 0.6006(8) 0.5613(7) 0.025(3) Uani 1 1 d . U . . .
H57 H 0.483694 0.566424 0.589147 0.030 Uiso 1 1 calc R . . . .
C58 C 0.4141(7) 0.5659(7) 0.4805(6) 0.023(2) Uani 1 1 d . U . . .
H58 H 0.384127 0.508077 0.453473 0.027 Uiso 1 1 calc R . . . .
C59 C 0.2151(7) 0.5190(7) 0.3353(7) 0.016(2) Uani 1 1 d . U . . .
C60 C 0.2049(7) 0.5460(7) 0.3996(6) 0.017(2) Uani 1 1 d . U . . .
H60 H 0.253618 0.589784 0.446266 0.021 Uiso 1 1 calc R . . . .
C61 C 0.1252(7) 0.5101(7) 0.3965(7) 0.016(2) Uani 1 1 d . U . . .
H61 H 0.118869 0.529715 0.440620 0.020 Uiso 1 1 calc R . . . .
C62 C 0.0551(7) 0.4460(7) 0.3298(6) 0.018(2) Uani 1 1 d . U . . .
H62 H 0.000858 0.420627 0.328640 0.021 Uiso 1 1 calc R . . . .
C63 C 0.0617(7) 0.4179(7) 0.2645(7) 0.019(2) Uani 1 1 d . U . . .
H63 H 0.012306 0.374405 0.217979 0.023 Uiso 1 1 calc R . . . .
C64 C 0.1417(7) 0.4540(7) 0.2680(6) 0.017(2) Uani 1 1 d . U . . .
H64 H 0.147104 0.434241 0.223450 0.020 Uiso 1 1 calc R . . . .
C65 C 0.3375(8) 0.7750(7) 0.3148(7) 0.023(2) Uani 1 1 d . U . . .
C66 C 0.2638(8) 0.7247(7) 0.3152(7) 0.024(2) Uani 1 1 d . U . . .
C67 C 0.1973(8) 0.6680(7) 0.2373(7) 0.024(2) Uani 1 1 d . U . . .
C68 C 0.2326(8) 0.6863(7) 0.1884(7) 0.025(2) Uani 1 1 d . U . . .
C69 C 0.3201(8) 0.7509(7) 0.2355(7) 0.022(2) Uani 1 1 d . U . . .
C70 C 0.4166(7) 0.8491(6) 0.3830(6) 0.029(3) Uani 1 1 d . U . . .
H70A H 0.415790 0.850494 0.431244 0.044 Uiso 1 1 calc GR . . . .
H70B H 0.414176 0.898769 0.374915 0.044 Uiso 1 1 calc GR . . . .
H70C H 0.471230 0.846392 0.387079 0.044 Uiso 1 1 calc GR . . . .
C71 C 0.2464(7) 0.7333(7) 0.3829(6) 0.027(3) Uani 1 1 d . U . . .
H71A H 0.211269 0.679089 0.377866 0.041 Uiso 1 1 calc GR . . . .
H71B H 0.213648 0.767163 0.382550 0.041 Uiso 1 1 calc GR . . . .
H71C H 0.303038 0.759428 0.432280 0.041 Uiso 1 1 calc GR . . . .
C72 C 0.1028(7) 0.6148(7) 0.2100(7) 0.039(3) Uani 1 1 d . U . . .
H72A H 0.073353 0.578860 0.154658 0.058 Uiso 1 1 calc GR . . . .
H72B H 0.072088 0.649181 0.216334 0.058 Uiso 1 1 calc GR . . . .
H72C H 0.101231 0.581484 0.241010 0.058 Uiso 1 1 calc GR . . . .
C73 C 0.1821(7) 0.6555(7) 0.1002(6) 0.033(3) Uani 1 1 d . U . . .
H73A H 0.223901 0.661009 0.080709 0.050 Uiso 1 1 calc GR . . . .
H73B H 0.148965 0.687746 0.084506 0.050 Uiso 1 1 calc GR . . . .
H73C H 0.140575 0.597791 0.078258 0.050 Uiso 1 1 calc GR . . . .
C74 C 0.3810(7) 0.7926(7) 0.2097(6) 0.025(3) Uani 1 1 d . U . . .
H74A H 0.442442 0.806499 0.247650 0.037 Uiso 1 1 calc GR . . . .
H74B H 0.374981 0.842771 0.206438 0.037 Uiso 1 1 calc GR . . . .
H74C H 0.365249 0.755857 0.158247 0.037 Uiso 1 1 calc GR . . . .
Fe4 Fe 0.82543(12) 0.07760(11) 0.07019(10) 0.0236(6) Uani 1 1 d . U . . .
P5 P 0.9533(2) 0.1174(2) 0.17405(18) 0.0233(9) Uani 1 1 d . U . . .
P6 P 0.7783(2) 0.10735(19) 0.15168(18) 0.0238(9) Uani 1 1 d . U . . .
N5 N 0.8862(6) 0.2548(6) 0.0852(5) 0.027(3) Uani 1 1 d . U . . .
C111 C 0.8621(8) 0.1880(8) 0.0812(7) 0.025(3) Uani 1 1 d . U . . .
C75 C 1.0586(7) 0.1614(7) 0.1750(6) 0.024(2) Uani 1 1 d . U . . .
C76 C 1.0767(8) 0.2298(7) 0.1559(6) 0.025(3) Uani 1 1 d . U . . .
H76 H 1.034257 0.251708 0.140434 0.030 Uiso 1 1 calc R . . . .
C77 C 1.1580(8) 0.2654(7) 0.1598(6) 0.031(3) Uani 1 1 d . U . . .
H77 H 1.170572 0.313164 0.148624 0.037 Uiso 1 1 calc R . . . .
C78 C 1.2205(8) 0.2349(7) 0.1788(6) 0.031(3) Uani 1 1 d . U . . .
H78 H 1.275206 0.260306 0.180694 0.037 Uiso 1 1 calc R . . . .
C79 C 1.2008(8) 0.1654(7) 0.1953(6) 0.028(3) Uani 1 1 d . U . . .
H79 H 1.242620 0.142547 0.208506 0.033 Uiso 1 1 calc R . . . .
C80 C 1.1209(7) 0.1288(7) 0.1929(6) 0.027(3) Uani 1 1 d . U . . .
H80 H 1.108600 0.080737 0.203490 0.032 Uiso 1 1 calc R . . . .
C81 C 0.9762(8) 0.0509(7) 0.2255(7) 0.020(2) Uani 1 1 d . U . . .
C82 C 1.0497(7) 0.0794(7) 0.3001(6) 0.021(2) Uani 1 1 d . U . . .
H82 H 1.087817 0.136256 0.326526 0.026 Uiso 1 1 calc R . . . .
C83 C 1.0682(8) 0.0275(7) 0.3360(7) 0.024(3) Uani 1 1 d . U . . .
H83 H 1.119228 0.048701 0.386304 0.028 Uiso 1 1 calc R . . . .
C84 C 1.0133(7) -0.0554(7) 0.2997(7) 0.025(3) Uani 1 1 d . U . . .
H84 H 1.025646 -0.091536 0.324636 0.030 Uiso 1 1 calc R . . . .
C85 C 0.9392(7) -0.0848(7) 0.2257(7) 0.026(3) Uani 1 1 d . U . . .
H85 H 0.900983 -0.141625 0.199832 0.032 Uiso 1 1 calc R . . . .
C86 C 0.9208(7) -0.0329(7) 0.1898(7) 0.023(3) Uani 1 1 d . U . . .
H86 H 0.869435 -0.054306 0.139669 0.027 Uiso 1 1 calc R . . . .
C87 C 0.9611(7) 0.2007(6) 0.2495(6) 0.023(2) Uani 1 1 d . U . . .
H87A H 1.013007 0.215741 0.300876 0.027 Uiso 1 1 calc R . . . .
H87B H 0.968367 0.249605 0.236333 0.027 Uiso 1 1 calc R . . . .
C88 C 0.8758(7) 0.1708(7) 0.2530(6) 0.024(2) Uani 1 1 d . U . . .
H88A H 0.867816 0.218269 0.277737 0.028 Uiso 1 1 calc R . . . .
H88B H 0.879865 0.137583 0.285138 0.028 Uiso 1 1 calc R . . . .
C89 C 0.7095(8) 0.0253(7) 0.1659(7) 0.027(2) Uani 1 1 d . U . . .
C90 C 0.7468(8) -0.0169(7) 0.2087(6) 0.028(3) Uani 1 1 d . U . . .
H90 H 0.809227 0.000324 0.233868 0.034 Uiso 1 1 calc R . . . .
C91 C 0.6953(8) -0.0828(7) 0.2155(7) 0.036(3) Uani 1 1 d . U . . .
H91 H 0.722615 -0.110384 0.244493 0.043 Uiso 1 1 calc R . . . .
C92 C 0.6043(9) -0.1090(8) 0.1803(7) 0.041(3) Uani 1 1 d . U . . .
H92 H 0.568962 -0.154500 0.184875 0.049 Uiso 1 1 calc R . . . .
C93 C 0.5656(9) -0.0686(7) 0.1388(7) 0.040(3) Uani 1 1 d . U . . .
H93 H 0.503129 -0.086160 0.114454 0.048 Uiso 1 1 calc R . . . .
C94 C 0.6175(8) -0.0017(7) 0.1319(7) 0.033(3) Uani 1 1 d . U . . .
H94 H 0.589612 0.026120 0.103645 0.039 Uiso 1 1 calc R . . . .
C95 C 0.7129(7) 0.1668(7) 0.1390(7) 0.023(2) Uani 1 1 d . U . . .
C96 C 0.6907(7) 0.1983(7) 0.1940(7) 0.025(2) Uani 1 1 d . U . . .
H96 H 0.714924 0.193074 0.242858 0.030 Uiso 1 1 calc R . . . .
C97 C 0.6343(7) 0.2371(7) 0.1796(7) 0.029(3) Uani 1 1 d . U . . .
H97 H 0.619940 0.257164 0.218138 0.035 Uiso 1 1 calc R . . . .
C98 C 0.5991(7) 0.2466(7) 0.1099(7) 0.029(3) Uani 1 1 d . U . . .
H98 H 0.561302 0.273834 0.099599 0.034 Uiso 1 1 calc R . . . .
C99 C 0.6206(7) 0.2151(7) 0.0555(7) 0.028(3) Uani 1 1 d . U . . .
H99 H 0.595477 0.219763 0.006446 0.033 Uiso 1 1 calc R . . . .
C100 C 0.6773(7) 0.1771(7) 0.0691(7) 0.026(3) Uani 1 1 d . U . . .
H100 H 0.691886 0.157977 0.030556 0.031 Uiso 1 1 calc R . . . .
C101 C 0.8336(8) 0.0418(7) -0.0314(6) 0.024(2) Uani 1 1 d . U . . .
C102 C 0.8341(8) -0.0210(7) -0.0007(6) 0.024(2) Uani 1 1 d . U . . .
C103 C 0.7537(8) -0.0511(7) -0.0004(6) 0.024(2) Uani 1 1 d . U . . .
C104 C 0.7008(8) -0.0100(7) -0.0317(6) 0.026(2) Uani 1 1 d . U . . .
C105 C 0.7519(8) 0.0477(7) -0.0502(6) 0.024(2) Uani 1 1 d . U . . .
C106 C 0.9042(7) 0.0897(7) -0.0450(6) 0.026(3) Uani 1 1 d . U . . .
H10A H 0.897521 0.139199 -0.049719 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.898353 0.056055 -0.093378 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.962845 0.105105 -0.000934 0.039 Uiso 1 1 calc GR . . . .
C107 C 0.9041(7) -0.0521(7) 0.0157(6) 0.030(3) Uani 1 1 d . U . . .
H10D H 0.962788 -0.005763 0.047602 0.045 Uiso 1 1 calc GR . . . .
H10E H 0.897825 -0.083355 -0.033726 0.045 Uiso 1 1 calc GR . . . .
H10F H 0.897494 -0.087589 0.044089 0.045 Uiso 1 1 calc GR . . . .
C108 C 0.7165(7) -0.1268(7) 0.0128(6) 0.033(3) Uani 1 1 d . U . . .
H10G H 0.760588 -0.149111 0.028421 0.049 Uiso 1 1 calc GR . . . .
H10H H 0.662596 -0.167776 -0.035595 0.049 Uiso 1 1 calc GR . . . .
H10I H 0.702072 -0.112714 0.054306 0.049 Uiso 1 1 calc GR . . . .
C109 C 0.6067(7) -0.0340(7) -0.0504(6) 0.037(3) Uani 1 1 d . U . . .
H10J H 0.596648 -0.059630 -0.015646 0.056 Uiso 1 1 calc GR . . . .
H10K H 0.566814 -0.072995 -0.104874 0.056 Uiso 1 1 calc GR . . . .
H10L H 0.594925 0.014719 -0.042822 0.056 Uiso 1 1 calc GR . . . .
C110 C 0.7172(7) 0.0978(7) -0.0941(6) 0.028(3) Uani 1 1 d . U . . .
H11A H 0.661779 0.094717 -0.095719 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.706251 0.075897 -0.147623 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.761370 0.154945 -0.067305 0.042 Uiso 1 1 calc GR . . . .
O1S O 0.8369(9) 1.1152(8) 0.4197(8) 0.117(4) Uani 0.85 1 d . U P . .
C2S C 0.8304(14) 1.1364(12) 0.4913(11) 0.104(4) Uani 0.85 1 d . U P . .
H2SA H 0.767656 1.117804 0.478234 0.125 Uiso 0.85 1 calc R . P . .
H2SB H 0.862009 1.196266 0.522164 0.125 Uiso 0.85 1 calc R . P . .
C3S C 0.8752(13) 1.0905(12) 0.5367(11) 0.092(4) Uani 0.85 1 d . U P . .
H3SA H 0.939451 1.126039 0.571631 0.111 Uiso 0.85 1 calc R . P . .
H3SB H 0.849352 1.077671 0.569525 0.111 Uiso 0.85 1 calc R . P . .
C4S C 0.8647(14) 1.0281(12) 0.4921(11) 0.102(4) Uani 0.85 1 d . U P . .
H4SA H 0.806388 0.984018 0.474188 0.123 Uiso 0.85 1 calc R . P . .
H4SB H 0.911450 1.011112 0.519280 0.123 Uiso 0.85 1 calc R . P . .
C5S C 0.8689(13) 1.0407(12) 0.4226(11) 0.104(4) Uani 0.85 1 d . U P . .
H5SA H 0.827987 0.990673 0.374128 0.125 Uiso 0.85 1 calc R . P . .
H5SB H 0.929939 1.057399 0.431072 0.125 Uiso 0.85 1 calc R . P . .


_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 P1 2.198(4) . ?
Fe1 P2 2.190(4) . ?
Fe1 C27 2.140(11) . ?
Fe1 C28 2.135(11) . ?
Fe1 C29 2.141(11) . ?
Fe1 C30 2.106(11) . ?
Fe1 C31 2.118(11) . ?
Fe1 C37 1.861(12) . ?
Fe2 N1 1.961(10) . ?
Fe2 N2 1.663(12) . ?
Fe2 N3 1.665(12) . ?
Fe2 N4 1.934(9) . ?
Fe3 P3 2.195(4) . ?
Fe3 P4 2.195(4) . ?
Fe3 C38 1.836(12) . ?
Fe3 C65 2.119(12) . ?
Fe3 C66 2.130(11) . ?
Fe3 C67 2.149(11) . ?
Fe3 C68 2.130(11) . ?
Fe3 C69 2.106(11) . ?
P1 C14 1.869(10) . ?
P1 C15 1.833(11) . ?
P1 C21 1.828(11) . ?
P2 C1 1.815(11) . ?
P2 C7 1.819(11) . ?
P2 C13 1.821(10) . ?
P3 C39 1.829(12) . ?
P3 C45 1.818(11) . ?
P3 C51 1.839(10) . ?
P4 C52 1.856(10) . ?
P4 C53 1.833(11) . ?
P4 C59 1.834(11) . ?
O1 N2 1.188(11) . ?
O2 N3 1.203(11) . ?
N1 C37 1.154(11) . ?
N4 C38 1.165(11) . ?
C1 C2 1.393(13) . ?
C1 C6 1.408(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(13) . ?
C7 C12 1.395(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(13) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.395(13) . ?
C15 C20 1.393(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(13) . ?
C21 C26 1.373(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(14) . ?
C27 C31 1.408(14) . ?
C27 C32 1.503(13) . ?
C28 C29 1.447(14) . ?
C28 C33 1.507(14) . ?
C29 C30 1.414(14) . ?
C29 C34 1.493(14) . ?
C30 C31 1.433(14) . ?
C30 C35 1.498(14) . ?
C31 C36 1.497(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 C40 1.385(13) . ?
C39 C44 1.407(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.366(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.371(14) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(13) . ?
C45 C50 1.377(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.367(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.369(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(13) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.528(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.376(13) . ?
C53 C58 1.399(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.372(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(14) . ?
C56 H56 0.9500 . ?
C56 C57 1.357(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.401(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.390(13) . ?
C59 C64 1.399(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.370(13) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(13) . ?
C63 H63 0.9500 . ?
C63 C64 1.378(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.400(14) . ?
C65 C69 1.437(14) . ?
C65 C70 1.506(14) . ?
C66 C67 1.429(14) . ?
C66 C71 1.513(14) . ?
C67 C68 1.431(14) . ?
C67 C72 1.496(14) . ?
C68 C69 1.428(14) . ?
C68 C73 1.510(14) . ?
C69 C74 1.501(14) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
Fe4 P5 2.181(4) . ?
Fe4 P6 2.182(4) . ?
Fe4 C111 1.889(13) . ?
Fe4 C101 2.095(11) . ?
Fe4 C102 2.141(11) . ?
Fe4 C103 2.144(12) . ?
Fe4 C104 2.153(12) . ?
Fe4 C105 2.096(11) . ?
P5 C75 1.841(12) . ?
P5 C81 1.822(11) . ?
P5 C87 1.835(10) . ?
P6 C88 1.876(10) . ?
P6 C89 1.831(12) . ?
P6 C95 1.825(11) . ?
N5 C111 1.159(12) . ?
C75 C76 1.398(14) . ?
C75 C80 1.394(14) . ?
C76 H76 0.9500 . ?
C76 C77 1.395(14) . ?
C77 H77 0.9500 . ?
C77 C78 1.371(14) . ?
C78 H78 0.9500 . ?
C78 C79 1.388(14) . ?
C79 H79 0.9500 . ?
C79 C80 1.389(13) . ?
C80 H80 0.9500 . ?
C81 C82 1.399(13) . ?
C81 C86 1.397(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.370(13) . ?
C83 H83 0.9500 . ?
C83 C84 1.383(14) . ?
C84 H84 0.9500 . ?
C84 C85 1.394(13) . ?
C85 H85 0.9500 . ?
C85 C86 1.370(13) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.525(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.404(14) . ?
C89 C94 1.399(14) . ?
C90 H90 0.9500 . ?
C90 C91 1.381(14) . ?
C91 H91 0.9500 . ?
C91 C92 1.383(14) . ?
C92 H92 0.9500 . ?
C92 C93 1.371(15) . ?
C93 H93 0.9500 . ?
C93 C94 1.399(14) . ?
C94 H94 0.9500 . ?
C95 C96 1.396(14) . ?
C95 C100 1.386(13) . ?
C96 H96 0.9500 . ?
C96 C97 1.391(14) . ?
C97 H97 0.9500 . ?
C97 C98 1.376(14) . ?
C98 H98 0.9500 . ?
C98 C99 1.376(14) . ?
C99 H99 0.9500 . ?
C99 C100 1.383(14) . ?
C100 H100 0.9500 . ?
C101 C102 1.441(14) . ?
C101 C105 1.422(14) . ?
C101 C106 1.500(14) . ?
C102 C103 1.409(14) . ?
C102 C107 1.492(14) . ?
C103 C104 1.435(15) . ?
C103 C108 1.507(14) . ?
C104 C105 1.427(14) . ?
C104 C109 1.494(14) . ?
C105 C110 1.521(14) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
O1S C2S 1.477(19) . ?
O1S C5S 1.65(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.54(2) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.21(2) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.51(2) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?

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
P2 Fe1 P1 85.25(13) . . ?
C27 Fe1 P1 140.2(3) . . ?
C27 Fe1 P2 98.2(3) . . ?
C27 Fe1 C29 65.2(4) . . ?
C28 Fe1 P1 105.6(3) . . ?
C28 Fe1 P2 118.3(3) . . ?
C28 Fe1 C27 38.5(4) . . ?
C28 Fe1 C29 39.6(4) . . ?
C29 Fe1 P1 98.4(3) . . ?
C29 Fe1 P2 157.8(3) . . ?
C30 Fe1 P1 124.7(3) . . ?
C30 Fe1 P2 148.8(3) . . ?
C30 Fe1 C27 65.2(4) . . ?
C30 Fe1 C28 65.7(4) . . ?
C30 Fe1 C29 38.9(4) . . ?
C30 Fe1 C31 39.6(4) . . ?
C31 Fe1 P1 163.5(3) . . ?
C31 Fe1 P2 111.1(3) . . ?
C31 Fe1 C27 38.6(4) . . ?
C31 Fe1 C28 65.4(4) . . ?
C31 Fe1 C29 65.8(4) . . ?
C37 Fe1 P1 91.9(4) . . ?
C37 Fe1 P2 84.1(4) . . ?
C37 Fe1 C27 127.9(5) . . ?
C37 Fe1 C28 152.0(5) . . ?
C37 Fe1 C29 117.5(5) . . ?
C37 Fe1 C30 86.4(5) . . ?
C37 Fe1 C31 91.9(5) . . ?
N2 Fe2 N1 109.0(4) . . ?
N2 Fe2 N3 113.1(5) . . ?
N2 Fe2 N4 106.9(4) . . ?
N3 Fe2 N1 112.0(5) . . ?
N3 Fe2 N4 105.3(4) . . ?
N4 Fe2 N1 110.4(4) . . ?
P4 Fe3 P3 85.74(13) . . ?
C38 Fe3 P3 85.0(3) . . ?
C38 Fe3 P4 89.1(3) . . ?
C38 Fe3 C65 86.1(5) . . ?
C38 Fe3 C66 116.8(5) . . ?
C38 Fe3 C67 151.7(5) . . ?
C38 Fe3 C68 128.3(5) . . ?
C38 Fe3 C69 91.3(5) . . ?
C65 Fe3 P3 148.8(3) . . ?
C65 Fe3 P4 123.9(3) . . ?
C65 Fe3 C66 38.5(4) . . ?
C65 Fe3 C67 65.6(4) . . ?
C65 Fe3 C68 65.3(5) . . ?
C66 Fe3 P3 157.5(4) . . ?
C66 Fe3 P4 99.5(3) . . ?
C66 Fe3 C67 39.0(4) . . ?
C67 Fe3 P3 118.5(3) . . ?
C67 Fe3 P4 107.1(3) . . ?
C68 Fe3 P3 97.9(3) . . ?
C68 Fe3 P4 142.5(3) . . ?
C68 Fe3 C66 64.8(4) . . ?
C68 Fe3 C67 39.1(4) . . ?
C69 Fe3 P3 110.7(3) . . ?
C69 Fe3 P4 163.5(3) . . ?
C69 Fe3 C65 39.8(4) . . ?
C69 Fe3 C66 65.8(4) . . ?
C69 Fe3 C67 66.6(4) . . ?
C69 Fe3 C68 39.4(4) . . ?
C14 P1 Fe1 109.5(3) . . ?
C15 P1 Fe1 119.9(4) . . ?
C15 P1 C14 103.3(5) . . ?
C21 P1 Fe1 118.1(4) . . ?
C21 P1 C14 104.3(5) . . ?
C21 P1 C15 99.7(5) . . ?
C1 P2 Fe1 117.1(4) . . ?
C1 P2 C7 101.5(5) . . ?
C1 P2 C13 105.6(5) . . ?
C7 P2 Fe1 122.9(4) . . ?
C7 P2 C13 102.0(5) . . ?
C13 P2 Fe1 105.7(4) . . ?
C39 P3 Fe3 124.6(4) . . ?
C39 P3 C51 101.4(5) . . ?
C45 P3 Fe3 114.9(4) . . ?
C45 P3 C39 101.6(5) . . ?
C45 P3 C51 106.3(5) . . ?
C51 P3 Fe3 106.2(4) . . ?
C52 P4 Fe3 109.1(3) . . ?
C53 P4 Fe3 118.0(4) . . ?
C53 P4 C52 104.4(5) . . ?
C53 P4 C59 101.1(5) . . ?
C59 P4 Fe3 119.3(4) . . ?
C59 P4 C52 103.2(5) . . ?
C37 N1 Fe2 156.8(10) . . ?
O1 N2 Fe2 171.0(11) . . ?
O2 N3 Fe2 156.9(11) . . ?
C38 N4 Fe2 168.5(9) . . ?
C2 C1 P2 123.3(9) . . ?
C2 C1 C6 116.9(10) . . ?
C6 C1 P2 119.7(9) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.2(11) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(11) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(11) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(11) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(11) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 P2 120.8(9) . . ?
C8 C7 C12 117.6(11) . . ?
C12 C7 P2 121.6(9) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.9(11) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(12) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(12) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(12) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(11) . . ?
C11 C12 H12 119.6 . . ?
P2 C13 H13A 110.2 . . ?
P2 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 P2 107.6(7) . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
P1 C14 H14A 109.8 . . ?
P1 C14 H14B 109.8 . . ?
C13 C14 P1 109.2(7) . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 P1 122.3(9) . . ?
C20 C15 P1 120.6(9) . . ?
C20 C15 C16 117.1(11) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(11) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(12) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(12) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(12) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.0 . . ?
C19 C20 C15 121.9(11) . . ?
C19 C20 H20 119.0 . . ?
C22 C21 P1 121.3(9) . . ?
C26 C21 P1 121.6(9) . . ?
C26 C21 C22 116.9(11) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 121.9(11) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(11) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(11) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.1(11) . . ?
C26 C25 H25 121.0 . . ?
C21 C26 C25 123.1(11) . . ?
C21 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C28 C27 Fe1 70.5(7) . . ?
C28 C27 C32 125.1(11) . . ?
C31 C27 Fe1 69.9(7) . . ?
C31 C27 C28 109.3(11) . . ?
C31 C27 C32 124.5(11) . . ?
C32 C27 Fe1 135.8(8) . . ?
C27 C28 Fe1 70.9(6) . . ?
C27 C28 C29 107.6(11) . . ?
C27 C28 C33 127.2(11) . . ?
C29 C28 Fe1 70.4(6) . . ?
C29 C28 C33 123.6(10) . . ?
C33 C28 Fe1 135.3(8) . . ?
C28 C29 Fe1 70.0(6) . . ?
C28 C29 C34 124.2(11) . . ?
C30 C29 Fe1 69.2(6) . . ?
C30 C29 C28 107.1(11) . . ?
C30 C29 C34 127.8(11) . . ?
C34 C29 Fe1 134.3(8) . . ?
C29 C30 Fe1 71.9(7) . . ?
C29 C30 C31 108.6(11) . . ?
C29 C30 C35 126.7(11) . . ?
C31 C30 Fe1 70.6(7) . . ?
C31 C30 C35 124.3(11) . . ?
C35 C30 Fe1 129.2(8) . . ?
C27 C31 Fe1 71.5(7) . . ?
C27 C31 C30 107.4(11) . . ?
C27 C31 C36 127.4(11) . . ?
C30 C31 Fe1 69.7(6) . . ?
C30 C31 C36 125.1(11) . . ?
C36 C31 Fe1 126.8(8) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 Fe1 173.2(11) . . ?
N4 C38 Fe3 173.4(10) . . ?
C40 C39 P3 121.0(9) . . ?
C40 C39 C44 118.0(11) . . ?
C44 C39 P3 120.9(9) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(12) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(12) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(13) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(12) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 H44 120.1 . . ?
C43 C44 C39 119.8(11) . . ?
C43 C44 H44 120.1 . . ?
C46 C45 P3 119.3(9) . . ?
C50 C45 P3 123.1(9) . . ?
C50 C45 C46 117.2(10) . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.6(11) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(11) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.3(11) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.6(11) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 121.4(11) . . ?
C45 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
P3 C51 H51A 110.5 . . ?
P3 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
C52 C51 P3 106.2(7) . . ?
C52 C51 H51A 110.5 . . ?
C52 C51 H51B 110.5 . . ?
P4 C52 H52A 109.4 . . ?
P4 C52 H52B 109.4 . . ?
C51 C52 P4 111.1(7) . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 P4 121.1(9) . . ?
C54 C53 C58 118.2(11) . . ?
C58 C53 P4 120.5(9) . . ?
C53 C54 H54 119.0 . . ?
C55 C54 C53 121.9(12) . . ?
C55 C54 H54 119.0 . . ?
C54 C55 H55 120.4 . . ?
C54 C55 C56 119.1(13) . . ?
C56 C55 H55 120.4 . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(12) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.7(12) . . ?
C58 C57 H57 120.2 . . ?
C53 C58 C57 120.1(12) . . ?
C53 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C60 C59 P4 121.6(9) . . ?
C60 C59 C64 117.5(10) . . ?
C64 C59 P4 120.7(9) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(11) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(11) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.2(11) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 120.7 . . ?
C62 C63 C64 118.5(11) . . ?
C64 C63 H63 120.7 . . ?
C59 C64 H64 119.0 . . ?
C63 C64 C59 121.9(11) . . ?
C63 C64 H64 119.0 . . ?
C66 C65 Fe3 71.2(7) . . ?
C66 C65 C69 108.4(12) . . ?
C66 C65 C70 126.4(11) . . ?
C69 C65 Fe3 69.6(7) . . ?
C69 C65 C70 124.8(11) . . ?
C70 C65 Fe3 131.1(8) . . ?
C65 C66 Fe3 70.4(7) . . ?
C65 C66 C67 109.7(12) . . ?
C65 C66 C71 127.7(11) . . ?
C67 C66 Fe3 71.2(7) . . ?
C67 C66 C71 122.0(11) . . ?
C71 C66 Fe3 131.9(8) . . ?
C66 C67 Fe3 69.8(7) . . ?
C66 C67 C68 105.9(11) . . ?
C66 C67 C72 126.7(11) . . ?
C68 C67 Fe3 69.7(6) . . ?
C68 C67 C72 126.0(11) . . ?
C72 C67 Fe3 135.6(8) . . ?
C67 C68 Fe3 71.2(7) . . ?
C67 C68 C73 126.6(11) . . ?
C69 C68 Fe3 69.4(7) . . ?
C69 C68 C67 109.6(11) . . ?
C69 C68 C73 122.8(11) . . ?
C73 C68 Fe3 134.5(8) . . ?
C65 C69 Fe3 70.6(7) . . ?
C65 C69 C74 124.9(11) . . ?
C68 C69 Fe3 71.2(7) . . ?
C68 C69 C65 106.4(11) . . ?
C68 C69 C74 128.5(11) . . ?
C74 C69 Fe3 127.0(7) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
P5 Fe4 P6 85.76(13) . . ?
C111 Fe4 P5 86.8(4) . . ?
C111 Fe4 P6 87.7(4) . . ?
C111 Fe4 C101 92.2(5) . . ?
C111 Fe4 C102 129.4(5) . . ?
C111 Fe4 C103 151.4(5) . . ?
C111 Fe4 C104 117.0(5) . . ?
C111 Fe4 C105 86.2(5) . . ?
C101 Fe4 P5 110.6(3) . . ?
C101 Fe4 P6 163.6(3) . . ?
C101 Fe4 C102 39.7(4) . . ?
C101 Fe4 C103 65.5(4) . . ?
C101 Fe4 C104 66.3(4) . . ?
C101 Fe4 C105 39.7(4) . . ?
C102 Fe4 P5 96.1(3) . . ?
C102 Fe4 P6 142.9(3) . . ?
C102 Fe4 C103 38.4(4) . . ?
C102 Fe4 C104 65.7(4) . . ?
C103 Fe4 P5 116.8(3) . . ?
C103 Fe4 P6 108.6(3) . . ?
C103 Fe4 C104 39.0(4) . . ?
C104 Fe4 P5 155.7(4) . . ?
C104 Fe4 P6 99.2(3) . . ?
C105 Fe4 P5 149.0(3) . . ?
C105 Fe4 P6 124.0(3) . . ?
C105 Fe4 C102 66.0(4) . . ?
C105 Fe4 C103 65.2(4) . . ?
C105 Fe4 C104 39.2(4) . . ?
C75 P5 Fe4 121.6(4) . . ?
C81 P5 Fe4 121.6(4) . . ?
C81 P5 C75 100.3(5) . . ?
C81 P5 C87 100.9(5) . . ?
C87 P5 Fe4 105.7(4) . . ?
C87 P5 C75 103.5(5) . . ?
C88 P6 Fe4 109.4(3) . . ?
C89 P6 Fe4 120.0(4) . . ?
C89 P6 C88 102.7(5) . . ?
C95 P6 Fe4 119.8(4) . . ?
C95 P6 C88 103.3(5) . . ?
C95 P6 C89 99.3(5) . . ?
N5 C111 Fe4 176.2(11) . . ?
C76 C75 P5 118.9(9) . . ?
C80 C75 P5 123.1(10) . . ?
C80 C75 C76 118.1(11) . . ?
C75 C76 H76 120.5 . . ?
C77 C76 C75 119.1(11) . . ?
C77 C76 H76 120.5 . . ?
C76 C77 H77 118.4 . . ?
C78 C77 C76 123.2(12) . . ?
C78 C77 H77 118.4 . . ?
C77 C78 H78 121.3 . . ?
C77 C78 C79 117.3(12) . . ?
C79 C78 H78 121.3 . . ?
C78 C79 H79 119.5 . . ?
C78 C79 C80 121.1(12) . . ?
C80 C79 H79 119.5 . . ?
C75 C80 H80 119.4 . . ?
C79 C80 C75 121.2(12) . . ?
C79 C80 H80 119.4 . . ?
C82 C81 P5 122.8(9) . . ?
C86 C81 P5 120.1(9) . . ?
C86 C81 C82 117.1(11) . . ?
C81 C82 H82 119.1 . . ?
C83 C82 C81 121.8(12) . . ?
C83 C82 H82 119.1 . . ?
C82 C83 H83 119.7 . . ?
C82 C83 C84 120.6(12) . . ?
C84 C83 H83 119.7 . . ?
C83 C84 H84 120.8 . . ?
C83 C84 C85 118.4(11) . . ?
C85 C84 H84 120.8 . . ?
C84 C85 H85 119.5 . . ?
C86 C85 C84 121.1(12) . . ?
C86 C85 H85 119.5 . . ?
C81 C86 H86 119.4 . . ?
C85 C86 C81 121.1(11) . . ?
C85 C86 H86 119.4 . . ?
P5 C87 H87A 110.1 . . ?
P5 C87 H87B 110.1 . . ?
H87A C87 H87B 108.5 . . ?
C88 C87 P5 107.8(7) . . ?
C88 C87 H87A 110.1 . . ?
C88 C87 H87B 110.1 . . ?
P6 C88 H88A 109.7 . . ?
P6 C88 H88B 109.7 . . ?
C87 C88 P6 110.0(7) . . ?
C87 C88 H88A 109.7 . . ?
C87 C88 H88B 109.7 . . ?
H88A C88 H88B 108.2 . . ?
C90 C89 P6 120.9(10) . . ?
C94 C89 P6 122.7(10) . . ?
C94 C89 C90 116.4(11) . . ?
C89 C90 H90 119.1 . . ?
C91 C90 C89 121.9(12) . . ?
C91 C90 H90 119.1 . . ?
C90 C91 H91 119.7 . . ?
C90 C91 C92 120.6(13) . . ?
C92 C91 H91 119.7 . . ?
C91 C92 H92 120.4 . . ?
C93 C92 C91 119.2(13) . . ?
C93 C92 H92 120.4 . . ?
C92 C93 H93 119.8 . . ?
C92 C93 C94 120.5(13) . . ?
C94 C93 H93 119.8 . . ?
C89 C94 H94 119.2 . . ?
C93 C94 C89 121.5(12) . . ?
C93 C94 H94 119.2 . . ?
C96 C95 P6 123.5(9) . . ?
C100 C95 P6 119.3(9) . . ?
C100 C95 C96 117.0(11) . . ?
C95 C96 H96 119.0 . . ?
C97 C96 C95 122.1(11) . . ?
C97 C96 H96 119.0 . . ?
C96 C97 H97 119.9 . . ?
C98 C97 C96 120.3(12) . . ?
C98 C97 H97 119.9 . . ?
C97 C98 H98 121.2 . . ?
C97 C98 C99 117.6(12) . . ?
C99 C98 H98 121.2 . . ?
C98 C99 H99 118.6 . . ?
C98 C99 C100 122.9(12) . . ?
C100 C99 H99 118.6 . . ?
C95 C100 H100 119.9 . . ?
C99 C100 C95 120.2(11) . . ?
C99 C100 H100 119.9 . . ?
C102 C101 Fe4 71.8(6) . . ?
C102 C101 C106 126.5(11) . . ?
C105 C101 Fe4 70.2(6) . . ?
C105 C101 C102 107.6(11) . . ?
C105 C101 C106 125.8(11) . . ?
C106 C101 Fe4 125.6(8) . . ?
C101 C102 Fe4 68.4(6) . . ?
C101 C102 C107 122.9(11) . . ?
C103 C102 Fe4 70.9(7) . . ?
C103 C102 C101 107.1(11) . . ?
C103 C102 C107 129.5(11) . . ?
C107 C102 Fe4 131.8(8) . . ?
C102 C103 Fe4 70.7(7) . . ?
C102 C103 C104 110.0(12) . . ?
C102 C103 C108 126.7(11) . . ?
C104 C103 Fe4 70.8(7) . . ?
C104 C103 C108 122.1(11) . . ?
C108 C103 Fe4 135.2(8) . . ?
C103 C104 Fe4 70.1(7) . . ?
C103 C104 C109 124.5(11) . . ?
C105 C104 Fe4 68.3(7) . . ?
C105 C104 C103 106.0(11) . . ?
C105 C104 C109 129.0(11) . . ?
C109 C104 Fe4 132.6(8) . . ?
C101 C105 Fe4 70.1(6) . . ?
C101 C105 C104 109.3(11) . . ?
C101 C105 C110 125.9(11) . . ?
C104 C105 Fe4 72.5(7) . . ?
C104 C105 C110 124.2(11) . . ?
C110 C105 Fe4 130.4(8) . . ?
C101 C106 H10A 109.5 . . ?
C101 C106 H10B 109.5 . . ?
C101 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C102 C107 H10D 109.5 . . ?
C102 C107 H10E 109.5 . . ?
C102 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C103 C108 H10G 109.5 . . ?
C103 C108 H10H 109.5 . . ?
C103 C108 H10I 109.5 . . ?
H10G C108 H10H 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C104 C109 H10J 109.5 . . ?
C104 C109 H10K 109.5 . . ?
C104 C109 H10L 109.5 . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C105 C110 H11A 109.5 . . ?
C105 C110 H11B 109.5 . . ?
C105 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C2S O1S C5S 102.4(15) . . ?
O1S C2S H2SA 110.9 . . ?
O1S C2S H2SB 110.9 . . ?
O1S C2S C3S 104.0(17) . . ?
H2SA C2S H2SB 109.0 . . ?
C3S C2S H2SA 110.9 . . ?
C3S C2S H2SB 110.9 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 108.1 . . ?
C4S C3S C2S 111(2) . . ?
C4S C3S H3SA 109.5 . . ?
C4S C3S H3SB 109.5 . . ?
C3S C4S H4SA 109.6 . . ?
C3S C4S H4SB 109.6 . . ?
C3S C4S C5S 110(2) . . ?
H4SA C4S H4SB 108.2 . . ?
C5S C4S H4SA 109.6 . . ?
C5S C4S H4SB 109.6 . . ?
O1S C5S H5SA 111.5 . . ?
O1S C5S H5SB 111.5 . . ?
C4S C5S O1S 101.4(15) . . ?
C4S C5S H5SA 111.5 . . ?
C4S C5S H5SB 111.5 . . ?
H5SA C5S H5SB 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C14 C13 15.9(8) . . . . ?
Fe1 P1 C15 C16 81.5(9) . . . . ?
Fe1 P1 C15 C20 -97.2(9) . . . . ?
Fe1 P1 C21 C22 -170.4(7) . . . . ?
Fe1 P1 C21 C26 15.7(10) . . . . ?
Fe1 P2 C1 C2 88.5(10) . . . . ?
Fe1 P2 C1 C6 -87.1(9) . . . . ?
Fe1 P2 C7 C8 -178.5(7) . . . . ?
Fe1 P2 C7 C12 -0.9(11) . . . . ?
Fe1 P2 C13 C14 52.2(7) . . . . ?
Fe1 C27 C28 C29 61.3(7) . . . . ?
Fe1 C27 C28 C33 -132.9(11) . . . . ?
Fe1 C27 C31 C30 -60.8(8) . . . . ?
Fe1 C27 C31 C36 122.7(11) . . . . ?
Fe1 C28 C29 C30 59.6(8) . . . . ?
Fe1 C28 C29 C34 -130.7(11) . . . . ?
Fe1 C29 C30 C31 61.4(8) . . . . ?
Fe1 C29 C30 C35 -125.8(11) . . . . ?
Fe1 C30 C31 C27 62.0(8) . . . . ?
Fe1 C30 C31 C36 -121.4(11) . . . . ?
Fe3 P3 C39 C40 -2.2(11) . . . . ?
Fe3 P3 C39 C44 -179.8(7) . . . . ?
Fe3 P3 C45 C46 -94.3(9) . . . . ?
Fe3 P3 C45 C50 78.7(10) . . . . ?
Fe3 P3 C51 C52 50.3(7) . . . . ?
Fe3 P4 C52 C51 17.8(8) . . . . ?
Fe3 P4 C53 C54 16.7(10) . . . . ?
Fe3 P4 C53 C58 -166.9(7) . . . . ?
Fe3 P4 C59 C60 -103.1(9) . . . . ?
Fe3 P4 C59 C64 71.3(9) . . . . ?
Fe3 C65 C66 C67 -60.6(8) . . . . ?
Fe3 C65 C66 C71 128.4(11) . . . . ?
Fe3 C65 C69 C68 62.6(8) . . . . ?
Fe3 C65 C69 C74 -122.2(10) . . . . ?
Fe3 C66 C67 C68 -60.7(7) . . . . ?
Fe3 C66 C67 C72 132.4(11) . . . . ?
Fe3 C67 C68 C69 -59.0(8) . . . . ?
Fe3 C67 C68 C73 132.1(11) . . . . ?
Fe3 C68 C69 C65 -62.3(7) . . . . ?
Fe3 C68 C69 C74 122.8(11) . . . . ?
P1 C15 C16 C17 -178.3(8) . . . . ?
P1 C15 C20 C19 177.0(8) . . . . ?
P1 C21 C22 C23 -173.8(8) . . . . ?
P1 C21 C26 C25 174.0(8) . . . . ?
P2 C1 C2 C3 -173.3(8) . . . . ?
P2 C1 C6 C5 171.9(8) . . . . ?
P2 C7 C8 C9 178.7(8) . . . . ?
P2 C7 C12 C11 -178.9(8) . . . . ?
P2 C13 C14 P1 -42.1(8) . . . . ?
P3 C39 C40 C41 -176.5(8) . . . . ?
P3 C39 C44 C43 177.8(8) . . . . ?
P3 C45 C46 C47 170.6(8) . . . . ?
P3 C45 C50 C49 -171.7(8) . . . . ?
P3 C51 C52 P4 -42.2(9) . . . . ?
P4 C53 C54 C55 177.0(8) . . . . ?
P4 C53 C58 C57 -176.7(8) . . . . ?
P4 C59 C60 C61 174.2(8) . . . . ?
P4 C59 C64 C63 -174.2(8) . . . . ?
N1 Fe2 N3 O2 -136(2) . . . . ?
N2 Fe2 N3 O2 -12(3) . . . . ?
N4 Fe2 N3 O2 104(3) . . . . ?
C1 P2 C7 C8 48.2(10) . . . . ?
C1 P2 C7 C12 -134.2(9) . . . . ?
C1 P2 C13 C14 177.0(7) . . . . ?
C1 C2 C3 C4 0.6(17) . . . . ?
C2 C1 C6 C5 -3.9(16) . . . . ?
C2 C3 C4 C5 -2.0(16) . . . . ?
C3 C4 C5 C6 0.5(17) . . . . ?
C4 C5 C6 C1 2.6(17) . . . . ?
C6 C1 C2 C3 2.4(16) . . . . ?
C7 P2 C1 C2 -134.9(10) . . . . ?
C7 P2 C1 C6 49.6(10) . . . . ?
C7 P2 C13 C14 -77.3(8) . . . . ?
C7 C8 C9 C10 0.2(16) . . . . ?
C8 C7 C12 C11 -1.3(16) . . . . ?
C8 C9 C10 C11 -1.2(16) . . . . ?
C9 C10 C11 C12 1.0(16) . . . . ?
C10 C11 C12 C7 0.3(16) . . . . ?
C12 C7 C8 C9 1.1(16) . . . . ?
C13 P2 C1 C2 -28.9(11) . . . . ?
C13 P2 C1 C6 155.6(9) . . . . ?
C13 P2 C7 C8 -60.6(10) . . . . ?
C13 P2 C7 C12 116.9(9) . . . . ?
C14 P1 C15 C16 -40.5(10) . . . . ?
C14 P1 C15 C20 140.8(9) . . . . ?
C14 P1 C21 C22 -48.5(9) . . . . ?
C14 P1 C21 C26 137.5(9) . . . . ?
C15 P1 C14 C13 144.6(7) . . . . ?
C15 P1 C21 C22 58.0(9) . . . . ?
C15 P1 C21 C26 -115.9(9) . . . . ?
C15 C16 C17 C18 0.4(16) . . . . ?
C16 C15 C20 C19 -1.8(15) . . . . ?
C16 C17 C18 C19 0.0(15) . . . . ?
C17 C18 C19 C20 -1.3(15) . . . . ?
C18 C19 C20 C15 2.2(16) . . . . ?
C20 C15 C16 C17 0.5(15) . . . . ?
C21 P1 C14 C13 -111.5(7) . . . . ?
C21 P1 C15 C16 -147.9(9) . . . . ?
C21 P1 C15 C20 33.4(10) . . . . ?
C21 C22 C23 C24 0.7(15) . . . . ?
C22 C21 C26 C25 -0.2(15) . . . . ?
C22 C23 C24 C25 -2.1(15) . . . . ?
C23 C24 C25 C26 2.2(15) . . . . ?
C24 C25 C26 C21 -1.1(15) . . . . ?
C26 C21 C22 C23 0.4(15) . . . . ?
C27 C28 C29 Fe1 -61.6(7) . . . . ?
C27 C28 C29 C30 -2.0(12) . . . . ?
C27 C28 C29 C34 167.8(10) . . . . ?
C28 C27 C31 Fe1 59.7(8) . . . . ?
C28 C27 C31 C30 -1.1(13) . . . . ?
C28 C27 C31 C36 -177.6(10) . . . . ?
C28 C29 C30 Fe1 -60.0(7) . . . . ?
C28 C29 C30 C31 1.4(12) . . . . ?
C28 C29 C30 C35 174.1(10) . . . . ?
C29 C30 C31 Fe1 -62.2(8) . . . . ?
C29 C30 C31 C27 -0.2(13) . . . . ?
C29 C30 C31 C36 176.4(10) . . . . ?
C31 C27 C28 Fe1 -59.3(8) . . . . ?
C31 C27 C28 C29 1.9(12) . . . . ?
C31 C27 C28 C33 167.8(10) . . . . ?
C32 C27 C28 Fe1 132.9(11) . . . . ?
C32 C27 C28 C29 -165.9(10) . . . . ?
C32 C27 C28 C33 -0.1(18) . . . . ?
C32 C27 C31 Fe1 -132.4(10) . . . . ?
C32 C27 C31 C30 166.8(10) . . . . ?
C32 C27 C31 C36 -9.7(18) . . . . ?
C33 C28 C29 Fe1 132.0(10) . . . . ?
C33 C28 C29 C30 -168.5(10) . . . . ?
C33 C28 C29 C34 1.3(17) . . . . ?
C34 C29 C30 Fe1 130.7(11) . . . . ?
C34 C29 C30 C31 -167.9(10) . . . . ?
C34 C29 C30 C35 4.8(19) . . . . ?
C35 C30 C31 Fe1 124.8(10) . . . . ?
C35 C30 C31 C27 -173.2(10) . . . . ?
C35 C30 C31 C36 3.4(17) . . . . ?
C39 P3 C45 C46 42.9(10) . . . . ?
C39 P3 C45 C50 -144.0(9) . . . . ?
C39 P3 C51 C52 -81.1(8) . . . . ?
C39 C40 C41 C42 -0.8(17) . . . . ?
C40 C39 C44 C43 0.1(16) . . . . ?
C40 C41 C42 C43 -0.9(18) . . . . ?
C41 C42 C43 C44 2.2(18) . . . . ?
C42 C43 C44 C39 -1.8(17) . . . . ?
C44 C39 C40 C41 1.2(16) . . . . ?
C45 P3 C39 C40 -133.7(9) . . . . ?
C45 P3 C39 C44 48.6(10) . . . . ?
C45 P3 C51 C52 173.0(7) . . . . ?
C45 C46 C47 C48 2.3(16) . . . . ?
C46 C45 C50 C49 1.5(16) . . . . ?
C46 C47 C48 C49 -0.3(16) . . . . ?
C47 C48 C49 C50 -1.1(16) . . . . ?
C48 C49 C50 C45 0.4(16) . . . . ?
C50 C45 C46 C47 -2.8(16) . . . . ?
C51 P3 C39 C40 116.8(9) . . . . ?
C51 P3 C39 C44 -60.8(10) . . . . ?
C51 P3 C45 C46 148.6(9) . . . . ?
C51 P3 C45 C50 -38.4(11) . . . . ?
C52 P4 C53 C54 137.9(9) . . . . ?
C52 P4 C53 C58 -45.7(9) . . . . ?
C52 P4 C59 C60 135.8(9) . . . . ?
C52 P4 C59 C64 -49.7(10) . . . . ?
C53 P4 C52 C51 -109.2(8) . . . . ?
C53 P4 C59 C60 28.0(10) . . . . ?
C53 P4 C59 C64 -157.6(9) . . . . ?
C53 C54 C55 C56 -0.6(16) . . . . ?
C54 C53 C58 C57 -0.1(15) . . . . ?
C54 C55 C56 C57 0.3(16) . . . . ?
C55 C56 C57 C58 0.1(16) . . . . ?
C56 C57 C58 C53 -0.2(16) . . . . ?
C58 C53 C54 C55 0.5(16) . . . . ?
C59 P4 C52 C51 145.5(7) . . . . ?
C59 P4 C53 C54 -115.2(9) . . . . ?
C59 P4 C53 C58 61.2(9) . . . . ?
C59 C60 C61 C62 1.0(15) . . . . ?
C60 C59 C64 C63 0.4(16) . . . . ?
C60 C61 C62 C63 -1.7(16) . . . . ?
C61 C62 C63 C64 1.8(16) . . . . ?
C62 C63 C64 C59 -1.1(16) . . . . ?
C64 C59 C60 C61 -0.4(15) . . . . ?
C65 C66 C67 Fe3 60.0(8) . . . . ?
C65 C66 C67 C68 -0.7(13) . . . . ?
C65 C66 C67 C72 -167.6(10) . . . . ?
C66 C65 C69 Fe3 -60.9(8) . . . . ?
C66 C65 C69 C68 1.7(12) . . . . ?
C66 C65 C69 C74 176.9(10) . . . . ?
C66 C67 C68 Fe3 60.8(8) . . . . ?
C66 C67 C68 C69 1.8(13) . . . . ?
C66 C67 C68 C73 -167.2(10) . . . . ?
C67 C68 C69 Fe3 60.1(8) . . . . ?
C67 C68 C69 C65 -2.2(13) . . . . ?
C67 C68 C69 C74 -177.1(10) . . . . ?
C69 C65 C66 Fe3 59.9(8) . . . . ?
C69 C65 C66 C67 -0.7(13) . . . . ?
C69 C65 C66 C71 -171.7(10) . . . . ?
C70 C65 C66 Fe3 -127.7(11) . . . . ?
C70 C65 C66 C67 171.7(10) . . . . ?
C70 C65 C66 C71 0.7(18) . . . . ?
C70 C65 C69 Fe3 126.6(11) . . . . ?
C70 C65 C69 C68 -170.8(10) . . . . ?
C70 C65 C69 C74 4.4(17) . . . . ?
C71 C66 C67 Fe3 -128.3(10) . . . . ?
C71 C66 C67 C68 171.0(10) . . . . ?
C71 C66 C67 C72 4.1(18) . . . . ?
C72 C67 C68 Fe3 -132.2(11) . . . . ?
C72 C67 C68 C69 168.8(10) . . . . ?
C72 C67 C68 C73 -0.2(18) . . . . ?
C73 C68 C69 Fe3 -130.5(10) . . . . ?
C73 C68 C69 C65 167.3(10) . . . . ?
C73 C68 C69 C74 -7.6(18) . . . . ?
Fe4 P5 C75 C76 56.1(10) . . . . ?
Fe4 P5 C75 C80 -122.8(9) . . . . ?
Fe4 P5 C81 C82 -166.9(7) . . . . ?
Fe4 P5 C81 C86 15.1(10) . . . . ?
Fe4 P5 C87 C88 50.5(7) . . . . ?
Fe4 P6 C88 C87 12.5(8) . . . . ?
Fe4 P6 C89 C90 74.1(10) . . . . ?
Fe4 P6 C89 C94 -102.6(9) . . . . ?
Fe4 P6 C95 C96 -170.7(8) . . . . ?
Fe4 P6 C95 C100 14.1(11) . . . . ?
Fe4 C101 C102 C103 60.6(8) . . . . ?
Fe4 C101 C102 C107 -126.7(10) . . . . ?
Fe4 C101 C105 C104 -62.3(8) . . . . ?
Fe4 C101 C105 C110 126.1(11) . . . . ?
Fe4 C102 C103 C104 60.2(8) . . . . ?
Fe4 C102 C103 C108 -132.6(11) . . . . ?
Fe4 C103 C104 C105 59.2(8) . . . . ?
Fe4 C103 C104 C109 -128.7(11) . . . . ?
Fe4 C104 C105 C101 60.8(8) . . . . ?
Fe4 C104 C105 C110 -127.4(11) . . . . ?
P5 C75 C76 C77 177.3(8) . . . . ?
P5 C75 C80 C79 -178.0(8) . . . . ?
P5 C81 C82 C83 -176.5(8) . . . . ?
P5 C81 C86 C85 176.6(8) . . . . ?
P5 C87 C88 P6 -38.9(9) . . . . ?
P6 C89 C90 C91 -175.3(8) . . . . ?
P6 C89 C94 C93 175.0(9) . . . . ?
P6 C95 C96 C97 -174.2(8) . . . . ?
P6 C95 C100 C99 173.8(8) . . . . ?
C75 P5 C81 C82 55.5(10) . . . . ?
C75 P5 C81 C86 -122.5(9) . . . . ?
C75 P5 C87 C88 179.4(7) . . . . ?
C75 C76 C77 C78 2.5(17) . . . . ?
C76 C75 C80 C79 3.1(16) . . . . ?
C76 C77 C78 C79 -0.4(17) . . . . ?
C77 C78 C79 C80 -0.3(16) . . . . ?
C78 C79 C80 C75 -1.1(17) . . . . ?
C80 C75 C76 C77 -3.7(16) . . . . ?
C81 P5 C75 C76 -166.3(9) . . . . ?
C81 P5 C75 C80 14.8(11) . . . . ?
C81 P5 C87 C88 -77.1(8) . . . . ?
C81 C82 C83 C84 -1.1(16) . . . . ?
C82 C81 C86 C85 -1.5(16) . . . . ?
C82 C83 C84 C85 0.4(16) . . . . ?
C83 C84 C85 C86 -0.4(16) . . . . ?
C84 C85 C86 C81 0.9(17) . . . . ?
C86 C81 C82 C83 1.6(16) . . . . ?
C87 P5 C75 C76 -62.3(10) . . . . ?
C87 P5 C75 C80 118.8(10) . . . . ?
C87 P5 C81 C82 -50.6(10) . . . . ?
C87 P5 C81 C86 131.4(9) . . . . ?
C88 P6 C89 C90 -47.5(10) . . . . ?
C88 P6 C89 C94 135.8(10) . . . . ?
C88 P6 C95 C96 -48.8(11) . . . . ?
C88 P6 C95 C100 136.0(9) . . . . ?
C89 P6 C88 C87 141.0(8) . . . . ?
C89 P6 C95 C96 56.7(11) . . . . ?
C89 P6 C95 C100 -118.5(9) . . . . ?
C89 C90 C91 C92 -0.7(18) . . . . ?
C90 C89 C94 C93 -1.8(17) . . . . ?
C90 C91 C92 C93 -0.2(18) . . . . ?
C91 C92 C93 C94 0.0(18) . . . . ?
C92 C93 C94 C89 1.0(18) . . . . ?
C94 C89 C90 C91 1.6(17) . . . . ?
C95 P6 C88 C87 -116.1(8) . . . . ?
C95 P6 C89 C90 -153.4(9) . . . . ?
C95 P6 C89 C94 29.9(11) . . . . ?
C95 C96 C97 C98 -0.9(17) . . . . ?
C96 C95 C100 C99 -1.7(16) . . . . ?
C96 C97 C98 C99 1.1(17) . . . . ?
C97 C98 C99 C100 -1.8(17) . . . . ?
C98 C99 C100 C95 2.2(17) . . . . ?
C100 C95 C96 C97 1.1(17) . . . . ?
C101 C102 C103 Fe4 -59.1(8) . . . . ?
C101 C102 C103 C104 1.1(13) . . . . ?
C101 C102 C103 C108 168.3(10) . . . . ?
C102 C101 C105 Fe4 62.5(8) . . . . ?
C102 C101 C105 C104 0.3(13) . . . . ?
C102 C101 C105 C110 -171.4(10) . . . . ?
C102 C103 C104 Fe4 -60.1(8) . . . . ?
C102 C103 C104 C105 -0.9(13) . . . . ?
C102 C103 C104 C109 171.2(10) . . . . ?
C103 C104 C105 Fe4 -60.4(8) . . . . ?
C103 C104 C105 C101 0.4(13) . . . . ?
C103 C104 C105 C110 172.2(10) . . . . ?
C105 C101 C102 Fe4 -61.5(8) . . . . ?
C105 C101 C102 C103 -0.8(12) . . . . ?
C105 C101 C102 C107 171.8(10) . . . . ?
C106 C101 C102 Fe4 121.3(11) . . . . ?
C106 C101 C102 C103 -178.0(10) . . . . ?
C106 C101 C102 C107 -5.4(17) . . . . ?
C106 C101 C105 Fe4 -120.3(11) . . . . ?
C106 C101 C105 C104 177.5(10) . . . . ?
C106 C101 C105 C110 5.8(18) . . . . ?
C107 C102 C103 Fe4 129.0(12) . . . . ?
C107 C102 C103 C104 -170.9(11) . . . . ?
C107 C102 C103 C108 -3.6(19) . . . . ?
C108 C103 C104 Fe4 132.0(10) . . . . ?
C108 C103 C104 C105 -168.9(10) . . . . ?
C108 C103 C104 C109 3.3(17) . . . . ?
C109 C104 C105 Fe4 127.9(12) . . . . ?
C109 C104 C105 C101 -171.3(11) . . . . ?
C109 C104 C105 C110 0.6(19) . . . . ?
O1S C2S C3S C4S -31(2) . . . . ?
C2S O1S C5S C4S 5.9(18) . . . . ?
C2S C3S C4S C5S 37(3) . . . . ?
C3S C4S C5S O1S -27(2) . . . . ?
C5S O1S C2S C3S 11.3(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.500 766.8 234.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT027_mqb                 
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      40.10 Degree
RESPONSE: The crystal used was very very thin plate (< 0.01 x 0.043 x 
0.178). No reflections were found above 80 degrees 2-theta even with 
prolonged exposure times. Structure was solved and refined with 
data below 80 degrees. 
;
_vrf_PLAT088_mqb                 
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.57 Note  
RESPONSE: The crystal used was very very thin plate (< 0.01 x 0.043 x 
0.178). No reflections were found above 80 degrees 2-theta even with 
prolonged exposure times. Structure was solved and refined with 
data below 80 degrees. 
;
_vrf_PLAT213_mqb                 
;
PROBLEM: Atom N4              has ADP max/min Ratio .....        4.8 oblate
RESPONSE: The crystal used was very very thin plate (< 0.01 x 0.043 x 
0.178). No reflections were found above 80 degrees 2-theta even with 
prolonged exposure times. Structure was solved and refined with 
data below 80 degrees. Several of the atoms showed non positive definites.
Severe restraints were used to keep the thermal ellipsoids meaningful.
;
_vrf_PLAT341_mqb                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01874 Ang.  
RESPONSE: The crystal used was very very thin plate (< 0.01 x 0.043 x 
0.178). No reflections were found above 80 degrees 2-theta even with 
prolonged exposure times. Structure was solved and refined with 
data below 80 degrees. 
;
# start Validation Reply Form
_vrf_REFNR01_mqb                 
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: The crystal used was very very thin plate (< 0.01 x 0.043 x 
0.178). No reflections were found above 80 degrees 2-theta even with 
prolonged exposure times. Structure was solved and refined with 
data below 80 degrees. 
;
_vrf_THETM01_mqb                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal used was very very thin plate (< 0.01 x 0.043 x 
0.178). No reflections were found above 80 degrees 2-theta even with 
prolonged exposure times. Structure was solved and refined with 
data below 80 degrees. 
;
