# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_14077
_database_code_depnum_ccdc_archive 'CCDC 1507041'
_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H74 B Cl Fe N6, C4 H10 O'
_chemical_formula_sum            'C55 H84 B Cl Fe N6 O'
_chemical_formula_weight         947.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   11.3237(19)
_cell_length_b                   25.174(4)
_cell_length_c                   19.208(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.370(9)
_cell_angle_gamma                90.00
_cell_volume                     5304.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.16

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9245
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_process_details   'SADABS, G Sheldrick; 2012'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_details      
'0.50 degree frames measured for 20 seconds each'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            26753
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         27.31
_reflns_number_total             11589
_reflns_number_gt                7880
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_cell_refinement       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_reduction        'APEX II v2010.11.3 (Bruker, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2013)'
_computing_structure_refinement  'SHELXTL (Bruker, 2012)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2013)'
_computing_publication_material  'SHELXTL (Bruker, 2013)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0707P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11589
_refine_ls_number_parameters     604
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.89264(3) 0.731493(11) 0.694968(16) 0.02093(10) Uani 1 1 d . . .
Cl1 Cl 0.93183(6) 0.77438(2) 0.59968(3) 0.03519(16) Uani 1 1 d . . .
N1 N 0.98667(16) 0.66670(6) 0.81943(9) 0.0198(4) Uani 1 1 d . . .
N2 N 1.14951(16) 0.67994(6) 0.78157(9) 0.0194(4) Uani 1 1 d . . .
N3 N 0.76458(16) 0.64807(6) 0.75435(9) 0.0197(4) Uani 1 1 d . . .
N4 N 0.66570(16) 0.64773(6) 0.64239(9) 0.0206(4) Uani 1 1 d . . .
N5 N 0.81294(16) 0.72845(6) 0.83021(9) 0.0205(4) Uani 1 1 d . . .
N6 N 0.77050(16) 0.80886(6) 0.79243(9) 0.0233(4) Uani 1 1 d . . .
B1 B 0.8512(2) 0.66867(9) 0.82606(13) 0.0211(5) Uani 1 1 d . . .
C1 C 1.02804(19) 0.69132(7) 0.76749(11) 0.0205(5) Uani 1 1 d . . .
C2 C 1.0829(2) 0.63950(8) 0.86508(11) 0.0230(5) Uani 1 1 d . . .
H2 H 1.0775 0.6189 0.9056 0.028 Uiso 1 1 calc R . .
C3 C 1.1844(2) 0.64737(7) 0.84214(11) 0.0211(5) Uani 1 1 d . A .
C4 C 1.3104(2) 0.62660(8) 0.87077(12) 0.0260(5) Uani 1 1 d D . .
H4 H 1.3459 0.6234 0.8282 0.031 Uiso 0.580(7) 1 calc PR A 1
H4D H 1.3435 0.6122 0.8309 0.031 Uiso 0.420(7) 1 calc PR A 2
C5 C 1.3113(6) 0.5702(2) 0.9011(4) 0.0390(16) Uani 0.580(7) 1 d PD A 1
H5A H 1.2751 0.5706 0.9430 0.047 Uiso 0.580(7) 1 calc PR A 1
H5B H 1.2612 0.5466 0.8641 0.047 Uiso 0.580(7) 1 calc PR A 1
C6 C 1.4413(6) 0.5488(3) 0.9239(4) 0.0469(15) Uani 0.580(7) 1 d PD A 1
H6A H 1.4404 0.5135 0.9463 0.056 Uiso 0.580(7) 1 calc PR A 1
H6B H 1.4736 0.5445 0.8809 0.056 Uiso 0.580(7) 1 calc PR A 1
C7 C 1.5241(7) 0.5854(3) 0.9766(4) 0.0383(14) Uani 0.580(7) 1 d PD A 1
H7A H 1.6082 0.5711 0.9880 0.046 Uiso 0.580(7) 1 calc PR A 1
H7B H 1.4970 0.5867 1.0217 0.046 Uiso 0.580(7) 1 calc PR A 1
C8 C 1.5242(14) 0.6416(7) 0.9466(14) 0.0408(12) Uani 0.580(7) 1 d PD A 1
H8A H 1.5737 0.6651 0.9840 0.049 Uiso 0.580(7) 1 calc PR A 1
H8B H 1.5619 0.6412 0.9053 0.049 Uiso 0.580(7) 1 calc PR A 1
C9 C 1.3950(15) 0.6635(4) 0.9224(9) 0.0299(18) Uani 0.580(7) 1 d PD A 1
H9A H 1.3624 0.6693 0.9651 0.036 Uiso 0.580(7) 1 calc PR A 1
H9B H 1.3973 0.6984 0.8989 0.036 Uiso 0.580(7) 1 calc PR A 1
C5D C 1.3063(10) 0.5827(3) 0.9265(5) 0.0390(16) Uani 0.420(7) 1 d PD A 2
H5C H 1.2744 0.5976 0.9659 0.047 Uiso 0.420(7) 1 calc PR A 2
H5D H 1.2507 0.5539 0.9033 0.047 Uiso 0.420(7) 1 calc PR A 2
C6D C 1.4342(9) 0.5600(3) 0.9573(5) 0.0469(15) Uani 0.420(7) 1 d PD A 2
H6C H 1.4300 0.5314 0.9920 0.056 Uiso 0.420(7) 1 calc PR A 2
H6D H 1.4650 0.5444 0.9179 0.056 Uiso 0.420(7) 1 calc PR A 2
C7D C 1.5223(11) 0.6031(4) 0.9950(6) 0.0383(14) Uani 0.420(7) 1 d PD A 2
H7C H 1.4969 0.6160 1.0377 0.046 Uiso 0.420(7) 1 calc PR A 2
H7D H 1.6054 0.5881 1.0112 0.046 Uiso 0.420(7) 1 calc PR A 2
C8D C 1.523(2) 0.6493(10) 0.9435(19) 0.0408(12) Uani 0.420(7) 1 d PD A 2
H8C H 1.5750 0.6782 0.9695 0.049 Uiso 0.420(7) 1 calc PR A 2
H8D H 1.5586 0.6372 0.9040 0.049 Uiso 0.420(7) 1 calc PR A 2
C9D C 1.395(2) 0.6704(6) 0.9120(13) 0.0299(18) Uani 0.420(7) 1 d PD A 2
H9C H 1.3984 0.7002 0.8790 0.036 Uiso 0.420(7) 1 calc PR A 2
H9D H 1.3608 0.6841 0.9513 0.036 Uiso 0.420(7) 1 calc PR A 2
C10 C 1.2331(2) 0.70097(7) 0.74076(11) 0.0212(5) Uani 1 1 d . . .
H10 H 1.3153 0.6855 0.7628 0.025 Uiso 1 1 calc R . .
C11 C 1.1988(2) 0.68356(8) 0.66297(12) 0.0272(5) Uani 1 1 d . . .
H11A H 1.1171 0.6976 0.6391 0.033 Uiso 1 1 calc R . .
H11B H 1.1951 0.6443 0.6604 0.033 Uiso 1 1 calc R . .
C12 C 1.2923(2) 0.70385(9) 0.62444(13) 0.0343(6) Uani 1 1 d . . .
H12A H 1.2664 0.6941 0.5730 0.041 Uiso 1 1 calc R . .
H12B H 1.3720 0.6867 0.6452 0.041 Uiso 1 1 calc R . .
C13 C 1.3064(3) 0.76407(9) 0.63132(15) 0.0410(7) Uani 1 1 d . . .
H13A H 1.3702 0.7760 0.6077 0.049 Uiso 1 1 calc R . .
H13B H 1.2288 0.7814 0.6067 0.049 Uiso 1 1 calc R . .
C14 C 1.3408(3) 0.78041(9) 0.70942(16) 0.0430(7) Uani 1 1 d . . .
H14A H 1.3471 0.8196 0.7128 0.052 Uiso 1 1 calc R . .
H14B H 1.4215 0.7653 0.7331 0.052 Uiso 1 1 calc R . .
C15 C 1.2462(2) 0.76112(8) 0.74804(14) 0.0321(6) Uani 1 1 d . . .
H15A H 1.2719 0.7710 0.7995 0.039 Uiso 1 1 calc R . .
H15B H 1.1668 0.7783 0.7269 0.039 Uiso 1 1 calc R . .
C16 C 0.76395(19) 0.66976(8) 0.68918(11) 0.0210(5) Uani 1 1 d . . .
C17 C 0.66577(19) 0.61455(7) 0.74749(11) 0.0215(5) Uani 1 1 d . . .
H17 H 0.6451 0.5956 0.7856 0.026 Uiso 1 1 calc R . .
C18 C 0.60360(19) 0.61316(7) 0.67801(11) 0.0203(5) Uani 1 1 d . . .
C19 C 0.4971(2) 0.57932(8) 0.64222(11) 0.0221(5) Uani 1 1 d . . .
H19 H 0.4465 0.6000 0.6010 0.026 Uiso 1 1 calc R . .
C20 C 0.4166(2) 0.56548(8) 0.69287(12) 0.0254(5) Uani 1 1 d . . .
H20A H 0.4643 0.5446 0.7340 0.031 Uiso 1 1 calc R . .
H20B H 0.3892 0.5986 0.7120 0.031 Uiso 1 1 calc R . .
C21 C 0.3059(2) 0.53347(9) 0.65335(13) 0.0313(5) Uani 1 1 d . . .
H21A H 0.2551 0.5554 0.6145 0.038 Uiso 1 1 calc R . .
H21B H 0.2561 0.5240 0.6872 0.038 Uiso 1 1 calc R . .
C22 C 0.3445(2) 0.48279(9) 0.62113(14) 0.0374(6) Uani 1 1 d . . .
H22A H 0.3863 0.4588 0.6604 0.045 Uiso 1 1 calc R . .
H22B H 0.2711 0.4643 0.5928 0.045 Uiso 1 1 calc R . .
C23 C 0.4293(2) 0.49480(9) 0.57309(13) 0.0376(6) Uani 1 1 d . . .
H23A H 0.3836 0.5141 0.5298 0.045 Uiso 1 1 calc R . .
H23B H 0.4588 0.4610 0.5571 0.045 Uiso 1 1 calc R . .
C24 C 0.5385(2) 0.52831(8) 0.61203(12) 0.0294(5) Uani 1 1 d . . .
H24A H 0.5899 0.5073 0.6518 0.035 Uiso 1 1 calc R . .
H24B H 0.5885 0.5375 0.5782 0.035 Uiso 1 1 calc R . .
C25 C 0.6246(2) 0.66204(8) 0.56610(10) 0.0214(5) Uani 1 1 d . . .
H25 H 0.5429 0.6452 0.5472 0.026 Uiso 1 1 calc R . .
C26 C 0.7075(2) 0.64075(8) 0.52179(11) 0.0254(5) Uani 1 1 d . . .
H26A H 0.7156 0.6018 0.5279 0.030 Uiso 1 1 calc R . .
H26B H 0.7895 0.6567 0.5385 0.030 Uiso 1 1 calc R . .
C27 C 0.6547(2) 0.65405(9) 0.44268(12) 0.0322(6) Uani 1 1 d . . .
H27A H 0.7103 0.6407 0.4141 0.039 Uiso 1 1 calc R . .
H27B H 0.5751 0.6360 0.4254 0.039 Uiso 1 1 calc R . .
C28 C 0.6377(2) 0.71349(9) 0.43148(12) 0.0346(6) Uani 1 1 d . . .
H28A H 0.7182 0.7312 0.4444 0.042 Uiso 1 1 calc R . .
H28B H 0.5999 0.7208 0.3801 0.042 Uiso 1 1 calc R . .
C29 C 0.5577(2) 0.73587(9) 0.47689(12) 0.0328(6) Uani 1 1 d . . .
H29A H 0.4741 0.7215 0.4598 0.039 Uiso 1 1 calc R . .
H29B H 0.5531 0.7750 0.4715 0.039 Uiso 1 1 calc R . .
C30 C 0.6074(2) 0.72184(8) 0.55596(12) 0.0276(5) Uani 1 1 d . . .
H30A H 0.6865 0.7399 0.5747 0.033 Uiso 1 1 calc R . .
H30B H 0.5502 0.7346 0.5837 0.033 Uiso 1 1 calc R . .
C31 C 0.8310(2) 0.76418(8) 0.78016(11) 0.0227(5) Uani 1 1 d . . .
C32 C 0.7377(2) 0.75012(8) 0.86908(11) 0.0220(5) Uani 1 1 d . . .
H32 H 0.7092 0.7324 0.9054 0.026 Uiso 1 1 calc R . .
C33 C 0.7111(2) 0.80057(8) 0.84721(11) 0.0233(5) Uani 1 1 d . . .
C34 C 0.6352(2) 0.84132(8) 0.87267(12) 0.0268(5) Uani 1 1 d . . .
H34 H 0.5822 0.8587 0.8292 0.032 Uiso 1 1 calc R . .
C35 C 0.5518(2) 0.81502(10) 0.91350(14) 0.0381(6) Uani 1 1 d . . .
H35A H 0.6019 0.7965 0.9562 0.046 Uiso 1 1 calc R . .
H35B H 0.5006 0.7882 0.8823 0.046 Uiso 1 1 calc R . .
C36 C 0.4697(3) 0.85548(13) 0.93762(17) 0.0581(8) Uani 1 1 d . . .
H36A H 0.4134 0.8712 0.8948 0.070 Uiso 1 1 calc R . .
H36B H 0.4200 0.8372 0.9661 0.070 Uiso 1 1 calc R . .
C37 C 0.5425(3) 0.89897(12) 0.98216(16) 0.0619(9) Uani 1 1 d . . .
H37A H 0.5914 0.8839 1.0279 0.074 Uiso 1 1 calc R . .
H37B H 0.4864 0.9258 0.9938 0.074 Uiso 1 1 calc R . .
C38 C 0.6270(3) 0.92553(10) 0.94220(15) 0.0531(8) Uani 1 1 d . . .
H38A H 0.6774 0.9524 0.9738 0.064 Uiso 1 1 calc R . .
H38B H 0.5776 0.9440 0.8993 0.064 Uiso 1 1 calc R . .
C39 C 0.7104(2) 0.88499(9) 0.91875(13) 0.0356(6) Uani 1 1 d . . .
H39A H 0.7611 0.9032 0.8909 0.043 Uiso 1 1 calc R . .
H39B H 0.7655 0.8689 0.9618 0.043 Uiso 1 1 calc R . .
C40 C 0.7637(2) 0.85752(8) 0.74917(12) 0.0255(5) Uani 1 1 d . . .
H40 H 0.7200 0.8850 0.7709 0.031 Uiso 1 1 calc R . .
C41 C 0.8903(2) 0.87872(9) 0.75211(13) 0.0339(6) Uani 1 1 d . . .
H41A H 0.9381 0.8512 0.7344 0.041 Uiso 1 1 calc R . .
H41B H 0.9326 0.8870 0.8025 0.041 Uiso 1 1 calc R . .
C42 C 0.8833(2) 0.92893(9) 0.70612(14) 0.0408(7) Uani 1 1 d . . .
H42A H 0.8424 0.9576 0.7266 0.049 Uiso 1 1 calc R . .
H42B H 0.9668 0.9410 0.7066 0.049 Uiso 1 1 calc R . .
C43 C 0.8136(2) 0.91794(9) 0.62993(13) 0.0351(6) Uani 1 1 d . . .
H43A H 0.8576 0.8909 0.6086 0.042 Uiso 1 1 calc R . .
H43B H 0.8088 0.9509 0.6012 0.042 Uiso 1 1 calc R . .
C44 C 0.6863(2) 0.89830(9) 0.62676(13) 0.0353(6) Uani 1 1 d . . .
H44A H 0.6438 0.8904 0.5763 0.042 Uiso 1 1 calc R . .
H44B H 0.6400 0.9264 0.6444 0.042 Uiso 1 1 calc R . .
C45 C 0.6901(2) 0.84829(8) 0.67249(12) 0.0291(5) Uani 1 1 d . . .
H45A H 0.6059 0.8379 0.6728 0.035 Uiso 1 1 calc R . .
H45B H 0.7269 0.8188 0.6510 0.035 Uiso 1 1 calc R . .
C46 C 0.84509(19) 0.63142(7) 0.89376(11) 0.0198(4) Uani 1 1 d . . .
C47 C 0.84930(19) 0.57609(8) 0.88571(11) 0.0236(5) Uani 1 1 d . . .
H47 H 0.8419 0.5620 0.8389 0.028 Uiso 1 1 calc R . .
C48 C 0.8637(2) 0.54131(8) 0.94263(12) 0.0285(5) Uani 1 1 d . . .
H48 H 0.8679 0.5042 0.9348 0.034 Uiso 1 1 calc R . .
C49 C 0.8719(2) 0.56053(8) 1.01098(12) 0.0293(5) Uani 1 1 d . . .
H49 H 0.8807 0.5368 1.0504 0.035 Uiso 1 1 calc R . .
C50 C 0.8672(2) 0.61444(8) 1.02126(12) 0.0270(5) Uani 1 1 d . . .
H50 H 0.8722 0.6280 1.0681 0.032 Uiso 1 1 calc R . .
C51 C 0.85517(19) 0.64932(8) 0.96381(11) 0.0206(5) Uani 1 1 d . . .
H51 H 0.8538 0.6864 0.9725 0.025 Uiso 1 1 calc R . .
C1S C -0.0403(4) 0.55172(13) 0.6861(2) 0.0889(13) Uani 1 1 d . . .
H1S1 H 0.0231 0.5789 0.7005 0.133 Uiso 1 1 calc R . .
H1S2 H -0.1199 0.5672 0.6857 0.133 Uiso 1 1 calc R . .
H1S3 H -0.0410 0.5386 0.6380 0.133 Uiso 1 1 calc R . .
C2S C -0.0146(4) 0.50679(15) 0.7383(2) 0.0798(11) Uani 1 1 d . . .
H2S1 H -0.0108 0.5201 0.7873 0.096 Uiso 1 1 calc R . .
H2S2 H -0.0812 0.4803 0.7257 0.096 Uiso 1 1 calc R . .
O1S O 0.0940(2) 0.48321(8) 0.73700(12) 0.0647(6) Uani 1 1 d . . .
C3S C 0.1308(4) 0.44206(13) 0.78817(17) 0.0683(10) Uani 1 1 d . . .
H3S1 H 0.0754 0.4112 0.7750 0.082 Uiso 1 1 calc R . .
H3S2 H 0.1258 0.4547 0.8362 0.082 Uiso 1 1 calc R . .
C4S C 0.2563(4) 0.42577(16) 0.7908(2) 0.0954(14) Uani 1 1 d . . .
H4S1 H 0.2604 0.4122 0.7436 0.143 Uiso 1 1 calc R . .
H4S2 H 0.2815 0.3978 0.8269 0.143 Uiso 1 1 calc R . .
H4S3 H 0.3108 0.4564 0.8035 0.143 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 C1 2.063(2) . ?
Fe1 C31 2.100(2) . ?
Fe1 C16 2.114(2) . ?
Fe1 Cl1 2.2617(7) . ?
N1 C1 1.353(3) . ?
N1 C2 1.397(3) . ?
N1 B1 1.571(3) . ?
N2 C1 1.365(3) . ?
N2 C3 1.398(2) . ?
N2 C10 1.470(3) . ?
N3 C16 1.364(3) . ?
N3 C17 1.381(3) . ?
N3 B1 1.568(3) . ?
N4 C16 1.363(3) . ?
N4 C18 1.400(3) . ?
N4 C25 1.468(2) . ?
N5 C31 1.368(3) . ?
N5 C32 1.377(3) . ?
N5 B1 1.574(3) . ?
N6 C31 1.368(3) . ?
N6 C33 1.398(3) . ?
N6 C40 1.471(2) . ?
B1 C46 1.619(3) . ?
C2 C3 1.344(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.491(3) . ?
C4 C9 1.515(9) . ?
C4 C5 1.533(6) . ?
C4 C9D 1.543(11) . ?
C4 C5D 1.548(10) . ?
C4 H4 1.0000 . ?
C4 H4D 1.0000 . ?
C5 C6 1.526(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.510(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.527(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.524(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C5D C6D 1.532(10) . ?
C5D H5C 0.9900 . ?
C5D H5D 0.9900 . ?
C6D C7D 1.529(10) . ?
C6D H6C 0.9900 . ?
C6D H6D 0.9900 . ?
C7D C8D 1.528(14) . ?
C7D H7C 0.9900 . ?
C7D H7D 0.9900 . ?
C8D C9D 1.524(12) . ?
C8D H8C 0.9900 . ?
C8D H8D 0.9900 . ?
C9D H9C 0.9900 . ?
C9D H9D 0.9900 . ?
C10 C11 1.513(3) . ?
C10 C15 1.524(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.523(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.527(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.510(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.525(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 C18 1.346(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.497(3) . ?
C19 C24 1.529(3) . ?
C19 C20 1.530(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.524(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.517(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.530(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.513(3) . ?
C25 C30 1.524(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.526(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.514(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.525(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 C33 1.348(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.496(3) . ?
C34 C35 1.520(3) . ?
C34 C39 1.531(3) . ?
C34 H34 1.0000 . ?
C35 C36 1.527(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.503(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.521(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.532(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.518(3) . ?
C40 C45 1.519(3) . ?
C40 H40 1.0000 . ?
C41 C42 1.533(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.506(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.511(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.530(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C51 1.396(3) . ?
C46 C47 1.404(3) . ?
C47 C48 1.378(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C1S C2S 1.491(5) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.371(4) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
O1S C3S 1.418(4) . ?
C3S C4S 1.468(5) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 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
C1 Fe1 C31 90.05(8) . . ?
C1 Fe1 C16 93.57(8) . . ?
C31 Fe1 C16 88.34(8) . . ?
C1 Fe1 Cl1 121.22(6) . . ?
C31 Fe1 Cl1 127.85(6) . . ?
C16 Fe1 Cl1 125.41(6) . . ?
C1 N1 C2 109.19(18) . . ?
C1 N1 B1 124.68(17) . . ?
C2 N1 B1 126.13(17) . . ?
C1 N2 C3 110.53(18) . . ?
C1 N2 C10 124.74(16) . . ?
C3 N2 C10 124.67(17) . . ?
C16 N3 C17 109.72(17) . . ?
C16 N3 B1 122.24(17) . . ?
C17 N3 B1 126.96(18) . . ?
C16 N4 C18 110.96(17) . . ?
C16 N4 C25 124.27(17) . . ?
C18 N4 C25 124.56(17) . . ?
C31 N5 C32 109.94(17) . . ?
C31 N5 B1 120.12(18) . . ?
C32 N5 B1 128.42(17) . . ?
C31 N6 C33 111.23(17) . . ?
C31 N6 C40 123.07(19) . . ?
C33 N6 C40 125.57(17) . . ?
N3 B1 N1 109.21(17) . . ?
N3 B1 N5 103.94(16) . . ?
N1 B1 N5 108.71(16) . . ?
N3 B1 C46 111.85(17) . . ?
N1 B1 C46 106.51(16) . . ?
N5 B1 C46 116.49(18) . . ?
N1 C1 N2 105.91(17) . . ?
N1 C1 Fe1 112.78(15) . . ?
N2 C1 Fe1 141.31(15) . . ?
C3 C2 N1 108.61(18) . . ?
C3 C2 H2 125.7 . . ?
N1 C2 H2 125.7 . . ?
C2 C3 N2 105.75(18) . . ?
C2 C3 C4 130.22(19) . . ?
N2 C3 C4 124.0(2) . . ?
C3 C4 C9 114.7(7) . . ?
C3 C4 C5 112.3(3) . . ?
C9 C4 C5 112.1(5) . . ?
C3 C4 C9D 110.7(9) . . ?
C9 C4 C9D 9.9(14) . . ?
C5 C4 C9D 121.5(7) . . ?
C3 C4 C5D 108.3(4) . . ?
C9 C4 C5D 96.2(7) . . ?
C5 C4 C5D 22.2(4) . . ?
C9D C4 C5D 106.1(9) . . ?
C3 C4 H4 105.6 . . ?
C9 C4 H4 105.6 . . ?
C5 C4 H4 105.6 . . ?
C9D C4 H4 98.9 . . ?
C5D C4 H4 126.5 . . ?
C3 C4 H4D 110.6 . . ?
C9 C4 H4D 115.4 . . ?
C5 C4 H4D 89.2 . . ?
C9D C4 H4D 110.6 . . ?
C5D C4 H4D 110.6 . . ?
H4 C4 H4D 16.6 . . ?
C6 C5 C4 110.5(5) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C5 111.8(5) . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 111.8(8) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 111.1(9) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C4 C9 C8 112.4(11) . . ?
C4 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C4 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C6D C5D C4 110.1(8) . . ?
C6D C5D H5C 109.6 . . ?
C4 C5D H5C 109.6 . . ?
C6D C5D H5D 109.6 . . ?
C4 C5D H5D 109.6 . . ?
H5C C5D H5D 108.1 . . ?
C7D C6D C5D 111.2(7) . . ?
C7D C6D H6C 109.4 . . ?
C5D C6D H6C 109.4 . . ?
C7D C6D H6D 109.4 . . ?
C5D C6D H6D 109.4 . . ?
H6C C6D H6D 108.0 . . ?
C8D C7D C6D 110.0(12) . . ?
C8D C7D H7C 109.7 . . ?
C6D C7D H7C 109.7 . . ?
C8D C7D H7D 109.7 . . ?
C6D C7D H7D 109.7 . . ?
H7C C7D H7D 108.2 . . ?
C9D C8D C7D 111.4(15) . . ?
C9D C8D H8C 109.4 . . ?
C7D C8D H8C 109.4 . . ?
C9D C8D H8D 109.4 . . ?
C7D C8D H8D 109.4 . . ?
H8C C8D H8D 108.0 . . ?
C8D C9D C4 111.2(14) . . ?
C8D C9D H9C 109.4 . . ?
C4 C9D H9C 109.4 . . ?
C8D C9D H9D 109.4 . . ?
C4 C9D H9D 109.4 . . ?
H9C C9D H9D 108.0 . . ?
N2 C10 C11 112.36(17) . . ?
N2 C10 C15 111.70(17) . . ?
C11 C10 C15 111.95(17) . . ?
N2 C10 H10 106.8 . . ?
C11 C10 H10 106.8 . . ?
C15 C10 H10 106.8 . . ?
C10 C11 C12 110.07(18) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 C13 111.20(19) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 110.60(19) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 110.9(2) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C10 C15 C14 109.61(18) . . ?
C10 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C10 C15 H15B 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N4 C16 N3 105.06(17) . . ?
N4 C16 Fe1 140.63(15) . . ?
N3 C16 Fe1 113.55(13) . . ?
C18 C17 N3 108.81(19) . . ?
C18 C17 H17 125.6 . . ?
N3 C17 H17 125.6 . . ?
C17 C18 N4 105.42(18) . . ?
C17 C18 C19 129.32(19) . . ?
N4 C18 C19 125.07(18) . . ?
C18 C19 C24 111.36(18) . . ?
C18 C19 C20 112.14(17) . . ?
C24 C19 C20 109.69(17) . . ?
C18 C19 H19 107.8 . . ?
C24 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C21 C20 C19 110.48(18) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.1(2) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 111.55(19) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 111.65(19) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C23 111.20(19) . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N4 C25 C26 112.79(17) . . ?
N4 C25 C30 111.64(16) . . ?
C26 C25 C30 110.83(17) . . ?
N4 C25 H25 107.1 . . ?
C26 C25 H25 107.1 . . ?
C30 C25 H25 107.1 . . ?
C25 C26 C27 109.79(18) . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 111.23(18) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 111.01(19) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 111.22(19) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C25 C30 C29 111.10(18) . . ?
C25 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C25 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N6 C31 N5 104.52(19) . . ?
N6 C31 Fe1 137.24(15) . . ?
N5 C31 Fe1 115.25(14) . . ?
C33 C32 N5 108.93(18) . . ?
C33 C32 H32 125.5 . . ?
N5 C32 H32 125.5 . . ?
C32 C33 N6 105.27(18) . . ?
C32 C33 C34 130.2(2) . . ?
N6 C33 C34 124.50(18) . . ?
C33 C34 C35 110.53(19) . . ?
C33 C34 C39 113.52(19) . . ?
C35 C34 C39 109.99(19) . . ?
C33 C34 H34 107.5 . . ?
C35 C34 H34 107.5 . . ?
C39 C34 H34 107.5 . . ?
C34 C35 C36 111.7(2) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C37 C36 C35 111.7(2) . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 C38 111.0(2) . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C39 111.5(2) . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C34 C39 C38 110.7(2) . . ?
C34 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N6 C40 C41 110.79(17) . . ?
N6 C40 C45 111.06(17) . . ?
C41 C40 C45 112.06(19) . . ?
N6 C40 H40 107.6 . . ?
C41 C40 H40 107.6 . . ?
C45 C40 H40 107.6 . . ?
C40 C41 C42 110.81(19) . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C43 C42 C41 110.37(19) . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 111.4(2) . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 110.85(19) . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C40 C45 C44 111.18(18) . . ?
C40 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C40 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C51 C46 C47 115.43(18) . . ?
C51 C46 B1 125.29(17) . . ?
C47 C46 B1 118.48(18) . . ?
C48 C47 C46 122.9(2) . . ?
C48 C47 H47 118.5 . . ?
C46 C47 H47 118.5 . . ?
C47 C48 C49 119.89(19) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 119.14(19) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C49 C50 C51 120.6(2) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C46 121.98(18) . . ?
C50 C51 H51 119.0 . . ?
C46 C51 H51 119.0 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 110.0(3) . . ?
O1S C2S H2S1 109.7 . . ?
C1S C2S H2S1 109.7 . . ?
O1S C2S H2S2 109.7 . . ?
C1S C2S H2S2 109.7 . . ?
H2S1 C2S H2S2 108.2 . . ?
C2S O1S C3S 114.5(3) . . ?
O1S C3S C4S 110.1(3) . . ?
O1S C3S H3S1 109.6 . . ?
C4S C3S H3S1 109.6 . . ?
O1S C3S H3S2 109.6 . . ?
C4S C3S H3S2 109.6 . . ?
H3S1 C3S H3S2 108.2 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 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
C16 N3 B1 N1 -55.3(2) . . . . ?
C17 N3 B1 N1 137.83(19) . . . . ?
C16 N3 B1 N5 60.6(2) . . . . ?
C17 N3 B1 N5 -106.3(2) . . . . ?
C16 N3 B1 C46 -172.96(18) . . . . ?
C17 N3 B1 C46 20.2(3) . . . . ?
C1 N1 B1 N3 56.6(2) . . . . ?
C2 N1 B1 N3 -123.05(19) . . . . ?
C1 N1 B1 N5 -56.2(2) . . . . ?
C2 N1 B1 N5 124.17(19) . . . . ?
C1 N1 B1 C46 177.52(17) . . . . ?
C2 N1 B1 C46 -2.1(2) . . . . ?
C31 N5 B1 N3 -65.3(2) . . . . ?
C32 N5 B1 N3 99.2(2) . . . . ?
C31 N5 B1 N1 50.9(2) . . . . ?
C32 N5 B1 N1 -144.60(19) . . . . ?
C31 N5 B1 C46 171.18(18) . . . . ?
C32 N5 B1 C46 -24.3(3) . . . . ?
C2 N1 C1 N2 -0.8(2) . . . . ?
B1 N1 C1 N2 179.55(16) . . . . ?
C2 N1 C1 Fe1 178.57(12) . . . . ?
B1 N1 C1 Fe1 -1.1(2) . . . . ?
C3 N2 C1 N1 0.8(2) . . . . ?
C10 N2 C1 N1 -176.58(16) . . . . ?
C3 N2 C1 Fe1 -178.21(18) . . . . ?
C10 N2 C1 Fe1 4.4(3) . . . . ?
C31 Fe1 C1 N1 46.18(14) . . . . ?
C16 Fe1 C1 N1 -42.15(14) . . . . ?
Cl1 Fe1 C1 N1 -177.93(11) . . . . ?
C31 Fe1 C1 N2 -134.8(2) . . . . ?
C16 Fe1 C1 N2 136.9(2) . . . . ?
Cl1 Fe1 C1 N2 1.1(2) . . . . ?
C1 N1 C2 C3 0.5(2) . . . . ?
B1 N1 C2 C3 -179.88(17) . . . . ?
N1 C2 C3 N2 0.1(2) . . . . ?
N1 C2 C3 C4 -178.81(19) . . . . ?
C1 N2 C3 C2 -0.6(2) . . . . ?
C10 N2 C3 C2 176.86(17) . . . . ?
C1 N2 C3 C4 178.40(18) . . . . ?
C10 N2 C3 C4 -4.2(3) . . . . ?
C2 C3 C4 C9 -94.9(8) . . . . ?
N2 C3 C4 C9 86.4(8) . . . . ?
C2 C3 C4 C5 34.7(4) . . . . ?
N2 C3 C4 C5 -144.0(3) . . . . ?
C2 C3 C4 C9D -104.6(12) . . . . ?
N2 C3 C4 C9D 76.7(12) . . . . ?
C2 C3 C4 C5D 11.3(5) . . . . ?
N2 C3 C4 C5D -167.4(4) . . . . ?
C3 C4 C5 C6 175.2(3) . . . . ?
C9 C4 C5 C6 -53.9(10) . . . . ?
C9D C4 C5 C6 -50.5(15) . . . . ?
C5D C4 C5 C6 -100.8(16) . . . . ?
C4 C5 C6 C7 55.2(7) . . . . ?
C5 C6 C7 C8 -56.0(12) . . . . ?
C6 C7 C8 C9 54.3(19) . . . . ?
C3 C4 C9 C8 -176.8(10) . . . . ?
C5 C4 C9 C8 53.6(14) . . . . ?
C9D C4 C9 C8 -109(11) . . . . ?
C5D C4 C9 C8 69.7(13) . . . . ?
C7 C8 C9 C4 -53(2) . . . . ?
C3 C4 C5D C6D 179.9(5) . . . . ?
C9 C4 C5D C6D -61.5(10) . . . . ?
C5 C4 C5D C6D 75.6(16) . . . . ?
C9D C4 C5D C6D -61.3(13) . . . . ?
C4 C5D C6D C7D 60.4(9) . . . . ?
C5D C6D C7D C8D -55.2(18) . . . . ?
C6D C7D C8D C9D 54(3) . . . . ?
C7D C8D C9D C4 -59(3) . . . . ?
C3 C4 C9D C8D 178.3(16) . . . . ?
C9 C4 C9D C8D 62(10) . . . . ?
C5 C4 C9D C8D 43(2) . . . . ?
C5D C4 C9D C8D 61(2) . . . . ?
C1 N2 C10 C11 -62.4(2) . . . . ?
C3 N2 C10 C11 120.5(2) . . . . ?
C1 N2 C10 C15 64.3(2) . . . . ?
C3 N2 C10 C15 -112.7(2) . . . . ?
N2 C10 C11 C12 -176.82(17) . . . . ?
C15 C10 C11 C12 56.5(2) . . . . ?
C10 C11 C12 C13 -55.7(2) . . . . ?
C11 C12 C13 C14 56.7(3) . . . . ?
C12 C13 C14 C15 -57.4(3) . . . . ?
N2 C10 C15 C14 175.85(19) . . . . ?
C11 C10 C15 C14 -57.1(3) . . . . ?
C13 C14 C15 C10 57.2(3) . . . . ?
C18 N4 C16 N3 1.1(2) . . . . ?
C25 N4 C16 N3 176.04(17) . . . . ?
C18 N4 C16 Fe1 -167.43(19) . . . . ?
C25 N4 C16 Fe1 7.5(3) . . . . ?
C17 N3 C16 N4 -1.8(2) . . . . ?
B1 N3 C16 N4 -170.67(17) . . . . ?
C17 N3 C16 Fe1 170.27(13) . . . . ?
B1 N3 C16 Fe1 1.4(2) . . . . ?
C1 Fe1 C16 N4 -149.6(2) . . . . ?
C31 Fe1 C16 N4 120.4(2) . . . . ?
Cl1 Fe1 C16 N4 -16.7(3) . . . . ?
C1 Fe1 C16 N3 42.50(15) . . . . ?
C31 Fe1 C16 N3 -47.45(15) . . . . ?
Cl1 Fe1 C16 N3 175.46(11) . . . . ?
C16 N3 C17 C18 1.9(2) . . . . ?
B1 N3 C17 C18 170.13(18) . . . . ?
N3 C17 C18 N4 -1.2(2) . . . . ?
N3 C17 C18 C19 173.9(2) . . . . ?
C16 N4 C18 C17 0.1(2) . . . . ?
C25 N4 C18 C17 -174.89(18) . . . . ?
C16 N4 C18 C19 -175.33(19) . . . . ?
C25 N4 C18 C19 9.7(3) . . . . ?
C17 C18 C19 C24 -92.6(3) . . . . ?
N4 C18 C19 C24 81.6(2) . . . . ?
C17 C18 C19 C20 30.7(3) . . . . ?
N4 C18 C19 C20 -155.02(19) . . . . ?
C18 C19 C20 C21 177.08(17) . . . . ?
C24 C19 C20 C21 -58.6(2) . . . . ?
C19 C20 C21 C22 57.5(2) . . . . ?
C20 C21 C22 C23 -54.8(3) . . . . ?
C21 C22 C23 C24 53.4(3) . . . . ?
C18 C19 C24 C23 -177.91(18) . . . . ?
C20 C19 C24 C23 57.3(2) . . . . ?
C22 C23 C24 C19 -55.1(3) . . . . ?
C16 N4 C25 C26 73.1(2) . . . . ?
C18 N4 C25 C26 -112.6(2) . . . . ?
C16 N4 C25 C30 -52.5(3) . . . . ?
C18 N4 C25 C30 121.8(2) . . . . ?
N4 C25 C26 C27 176.33(17) . . . . ?
C30 C25 C26 C27 -57.7(2) . . . . ?
C25 C26 C27 C28 57.8(3) . . . . ?
C26 C27 C28 C29 -56.5(3) . . . . ?
C27 C28 C29 C30 54.8(3) . . . . ?
N4 C25 C30 C29 -176.69(18) . . . . ?
C26 C25 C30 C29 56.7(2) . . . . ?
C28 C29 C30 C25 -54.9(3) . . . . ?
C33 N6 C31 N5 -2.5(2) . . . . ?
C40 N6 C31 N5 -178.63(17) . . . . ?
C33 N6 C31 Fe1 155.80(18) . . . . ?
C40 N6 C31 Fe1 -20.3(3) . . . . ?
C32 N5 C31 N6 3.2(2) . . . . ?
B1 N5 C31 N6 170.36(17) . . . . ?
C32 N5 C31 Fe1 -160.65(14) . . . . ?
B1 N5 C31 Fe1 6.5(2) . . . . ?
C1 Fe1 C31 N6 153.3(2) . . . . ?
C16 Fe1 C31 N6 -113.1(2) . . . . ?
Cl1 Fe1 C31 N6 22.2(3) . . . . ?
C1 Fe1 C31 N5 -50.00(16) . . . . ?
C16 Fe1 C31 N5 43.56(16) . . . . ?
Cl1 Fe1 C31 N5 178.92(12) . . . . ?
C31 N5 C32 C33 -2.9(2) . . . . ?
B1 N5 C32 C33 -168.64(19) . . . . ?
N5 C32 C33 N6 1.2(2) . . . . ?
N5 C32 C33 C34 -179.0(2) . . . . ?
C31 N6 C33 C32 0.8(2) . . . . ?
C40 N6 C33 C32 176.84(19) . . . . ?
C31 N6 C33 C34 -178.9(2) . . . . ?
C40 N6 C33 C34 -2.9(3) . . . . ?
C32 C33 C34 C35 -18.4(3) . . . . ?
N6 C33 C34 C35 161.2(2) . . . . ?
C32 C33 C34 C39 105.7(3) . . . . ?
N6 C33 C34 C39 -74.6(3) . . . . ?
C33 C34 C35 C36 -177.8(2) . . . . ?
C39 C34 C35 C36 56.1(3) . . . . ?
C34 C35 C36 C37 -56.0(3) . . . . ?
C35 C36 C37 C38 55.0(3) . . . . ?
C36 C37 C38 C39 -55.5(3) . . . . ?
C33 C34 C39 C38 179.4(2) . . . . ?
C35 C34 C39 C38 -56.2(3) . . . . ?
C37 C38 C39 C34 56.4(3) . . . . ?
C31 N6 C40 C41 -58.7(3) . . . . ?
C33 N6 C40 C41 125.8(2) . . . . ?
C31 N6 C40 C45 66.6(3) . . . . ?
C33 N6 C40 C45 -109.0(2) . . . . ?
N6 C40 C41 C42 179.13(19) . . . . ?
C45 C40 C41 C42 54.5(3) . . . . ?
C40 C41 C42 C43 -56.3(3) . . . . ?
C41 C42 C43 C44 58.1(3) . . . . ?
C42 C43 C44 C45 -57.3(3) . . . . ?
N6 C40 C45 C44 -178.15(19) . . . . ?
C41 C40 C45 C44 -53.6(3) . . . . ?
C43 C44 C45 C40 54.5(3) . . . . ?
N3 B1 C46 C51 -145.2(2) . . . . ?
N1 B1 C46 C51 95.6(2) . . . . ?
N5 B1 C46 C51 -25.9(3) . . . . ?
N3 B1 C46 C47 45.5(3) . . . . ?
N1 B1 C46 C47 -73.7(2) . . . . ?
N5 B1 C46 C47 164.84(19) . . . . ?
C51 C46 C47 C48 -0.7(3) . . . . ?
B1 C46 C47 C48 169.7(2) . . . . ?
C46 C47 C48 C49 1.5(3) . . . . ?
C47 C48 C49 C50 -0.9(3) . . . . ?
C48 C49 C50 C51 -0.5(3) . . . . ?
C49 C50 C51 C46 1.3(3) . . . . ?
C47 C46 C51 C50 -0.7(3) . . . . ?
B1 C46 C51 C50 -170.3(2) . . . . ?
C1S C2S O1S C3S 176.1(3) . . . . ?
C2S O1S C3S C4S -170.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        27.31
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_S16004
_database_code_depnum_ccdc_archive 'CCDC 1507042'
_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_audit_creation_date             2016-03-23
_audit_creation_method           CRYSTALS_ver_14.61_build_00000

_oxford_structure_analysis_title 'cmc1056_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   12.2416(5)
_cell_length_b                   12.4664(5)
_cell_length_c                   13.9258(6)
_cell_angle_alpha                106.3844(10)
_cell_angle_beta                 90.0628(11)
_cell_angle_gamma                91.3197(10)
_cell_volume                     2038.29(15)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C -0.0001 0.0005 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B -0.0001 0.0002 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0005 0.0010 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.0349 0.0309 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.1986 0.3064 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C48 H51 B1 Fe1 N8 P1 
# Dc =      1.36 Fooo =    882.00 Mu =      4.56 M =    837.62
# Found Formula = C48 H48 B1 Fe1 N8 P1 
# Dc =      1.36 FOOO =    876.00 Mu =      4.56 M =    834.59

_chemical_formula_sum            'C48 H48 B1 Fe1 N8 P1'
_chemical_formula_moiety         'C48 H48 B1 Fe1 N8 P1'
_chemical_compound_source        ?
_chemical_formula_weight         834.59


_cell_measurement_reflns_used    4974
_cell_measurement_theta_min      2
_cell_measurement_theta_max      16
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_max          0.030

_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    0.456

# Sheldrick geometric approximatio 0.99 0.99 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_T_max  0.99
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'silicon  1 1 1 and 3 1 1'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'φ scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            11548
_reflns_number_total             11548
_diffrn_reflns_av_R_equivalents  0.111
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 11548 
# Theoretical number of reflections is about 23892 


_diffrn_reflns_theta_min         0.990
_diffrn_reflns_theta_max         16.929
_diffrn_measured_fraction_theta_max 0.966

_diffrn_reflns_theta_full        12.697
_diffrn_measured_fraction_theta_full 0.970


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              -17
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   1.13
_oxford_diffrn_Wilson_scale      15.25

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.39
_refine_diff_density_max         1.32


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         11517
_refine_ls_number_restraints     0
_refine_ls_number_parameters     535
_oxford_refine_ls_R_factor_ref   0.1119
_refine_ls_wR_factor_ref         0.1771
_refine_ls_goodness_of_fit_ref   1.1659
_refine_ls_shift/su_max          0.0046983
_refine_ls_shift/su_mean         0.0000599


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11521
_refine_ls_R_factor_all          0.1122
_refine_ls_wR_factor_all         0.1774

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7464
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_gt          0.1361

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 3.35P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.19478(4) 0.12397(4) 0.35454(3) 0.0115 1.0000 Uani . . . . . .
P1 P 0.09275(7) -0.03153(7) 0.33237(6) 0.0128 1.0000 Uani . . . . . .
N1 N 0.3355(2) 0.3290(2) 0.3362(2) 0.0171 1.0000 Uani . . . . . .
N2 N 0.2884(2) 0.3345(2) 0.4877(2) 0.0142 1.0000 Uani . . . . . .
N3 N 0.3290(2) 0.0096(2) 0.4751(2) 0.0139 1.0000 Uani . . . . . .
N4 N 0.2752(2) 0.1739(2) 0.55874(19) 0.0124 1.0000 Uani . . . . . .
N5 N -0.0248(2) 0.2302(2) 0.4285(2) 0.0144 1.0000 Uani . . . . . .
N6 N 0.1078(2) 0.2781(2) 0.53722(19) 0.0140 1.0000 Uani . . . . . .
N7 N 0.1436(2) 0.1429(2) 0.2370(2) 0.0167 1.0000 Uani . . . . . .
N8 N 0.1136(3) 0.1486(3) 0.1633(2) 0.0238 1.0000 Uani . . . . . .
C1 C 0.2807(3) 0.2688(3) 0.3909(2) 0.0143 1.0000 Uani . . . . . .
C2 C 0.3732(3) 0.4313(3) 0.3988(3) 0.0231 1.0000 Uani . . . . . .
C3 C 0.3433(3) 0.4347(3) 0.4923(3) 0.0203 1.0000 Uani . . . . . .
C4 C 0.3454(3) 0.3040(3) 0.2291(2) 0.0179 1.0000 Uani . . . . . .
C5 C 0.2642(3) 0.3417(3) 0.1769(3) 0.0202 1.0000 Uani . . . . . .
C6 C 0.2730(3) 0.3174(3) 0.0729(3) 0.0236 1.0000 Uani . . . . . .
C7 C 0.3610(3) 0.2595(3) 0.0219(3) 0.0230 1.0000 Uani . . . . . .
C8 C 0.4429(3) 0.2286(3) 0.0778(3) 0.0230 1.0000 Uani . . . . . .
C9 C 0.4380(3) 0.2510(3) 0.1815(3) 0.0202 1.0000 Uani . . . . . .
C10 C 0.1703(3) 0.4073(3) 0.2310(3) 0.0282 1.0000 Uani . . . . . .
C11 C 0.3656(4) 0.2320(4) -0.0908(3) 0.0302 1.0000 Uani . . . . . .
C12 C 0.5320(3) 0.2219(4) 0.2382(3) 0.0294 1.0000 Uani . . . . . .
C13 C 0.2654(3) 0.0969(3) 0.4685(2) 0.0130 1.0000 Uani . . . . . .
C14 C 0.3806(3) 0.0368(3) 0.5694(2) 0.0168 1.0000 Uani . . . . . .
C15 C 0.3466(3) 0.1386(3) 0.6203(2) 0.0160 1.0000 Uani . . . . . .
C16 C 0.3446(3) -0.0885(3) 0.3933(2) 0.0152 1.0000 Uani . . . . . .
C17 C 0.3452(3) -0.0728(3) 0.2969(2) 0.0156 1.0000 Uani . . . . . .
C18 C 0.3597(3) -0.1677(3) 0.2156(3) 0.0196 1.0000 Uani . . . . . .
C19 C 0.3737(3) -0.2736(3) 0.2275(3) 0.0235 1.0000 Uani . . . . . .
C20 C 0.3725(3) -0.2849(3) 0.3242(3) 0.0228 1.0000 Uani . . . . . .
C21 C 0.3570(3) -0.1940(3) 0.4087(3) 0.0177 1.0000 Uani . . . . . .
C22 C 0.3305(3) 0.0393(3) 0.2826(2) 0.0171 1.0000 Uani . . . . . .
C23 C 0.3883(4) -0.3743(3) 0.1389(3) 0.0338 1.0000 Uani . . . . . .
C24 C 0.3588(3) -0.2158(3) 0.5101(3) 0.0254 1.0000 Uani . . . . . .
C25 C 0.0828(3) 0.2115(3) 0.4431(2) 0.0133 1.0000 Uani . . . . . .
C26 C -0.0662(3) 0.3092(3) 0.5122(3) 0.0184 1.0000 Uani . . . . . .
C27 C 0.0170(3) 0.3390(3) 0.5782(2) 0.0170 1.0000 Uani . . . . . .
C28 C -0.0864(3) 0.1821(3) 0.3383(2) 0.0145 1.0000 Uani . . . . . .
C29 C -0.1035(3) 0.0665(3) 0.3062(2) 0.0151 1.0000 Uani . . . . . .
C30 C -0.1614(3) 0.0204(3) 0.2171(3) 0.0192 1.0000 Uani . . . . . .
C31 C -0.2002(3) 0.0869(3) 0.1593(3) 0.0204 1.0000 Uani . . . . . .
C32 C -0.1824(3) 0.2022(3) 0.1946(3) 0.0203 1.0000 Uani . . . . . .
C33 C -0.1268(3) 0.2518(3) 0.2840(3) 0.0171 1.0000 Uani . . . . . .
C34 C -0.0551(3) -0.0084(3) 0.3625(2) 0.0154 1.0000 Uani . . . . . .
C35 C -0.2595(3) 0.0361(3) 0.0608(3) 0.0300 1.0000 Uani . . . . . .
C36 C -0.1109(3) 0.3772(3) 0.3181(3) 0.0229 1.0000 Uani . . . . . .
C37 C 0.2486(3) 0.3686(3) 0.6854(2) 0.0163 1.0000 Uani . . . . . .
C38 C 0.1719(3) 0.3643(3) 0.7590(3) 0.0194 1.0000 Uani . . . . . .
C39 C 0.1811(3) 0.4320(3) 0.8571(3) 0.0263 1.0000 Uani . . . . . .
C40 C 0.2703(3) 0.5054(3) 0.8854(3) 0.0286 1.0000 Uani . . . . . .
C41 C 0.3512(3) 0.5063(3) 0.8172(3) 0.0261 1.0000 Uani . . . . . .
C42 C 0.3411(3) 0.4376(3) 0.7193(3) 0.0204 1.0000 Uani . . . . . .
C43 C 0.0831(3) -0.1423(3) 0.2139(2) 0.0160 1.0000 Uani . . . . . .
C44 C 0.1050(3) -0.2534(3) 0.2102(3) 0.0205 1.0000 Uani . . . . . .
C45 C 0.0958(3) -0.3384(3) 0.1209(3) 0.0271 1.0000 Uani . . . . . .
C46 C 0.0633(3) -0.3138(3) 0.0336(3) 0.0271 1.0000 Uani . . . . . .
C47 C 0.0415(3) -0.2052(3) 0.0359(3) 0.0259 1.0000 Uani . . . . . .
C48 C 0.0522(3) -0.1199(3) 0.1243(3) 0.0217 1.0000 Uani . . . . . .
B1 B 0.2298(3) 0.2930(3) 0.5722(3) 0.0143 1.0000 Uani . . . . . .
H21 H 0.4128 0.4876 0.3787 0.0288 1.0000 Uiso R . . . . .
H31 H 0.3569 0.4948 0.5508 0.0249 1.0000 Uiso R . . . . .
H61 H 0.2173 0.3407 0.0362 0.0291 1.0000 Uiso R . . . . .
H81 H 0.5045 0.1910 0.0440 0.0280 1.0000 Uiso R . . . . .
H101 H 0.1233 0.4259 0.1842 0.0343 1.0000 Uiso R . . . . .
H102 H 0.1976 0.4739 0.2775 0.0343 1.0000 Uiso R . . . . .
H103 H 0.1308 0.3636 0.2658 0.0343 1.0000 Uiso R . . . . .
H111 H 0.4306 0.1928 -0.1133 0.0373 1.0000 Uiso R . . . . .
H112 H 0.3656 0.2990 -0.1104 0.0373 1.0000 Uiso R . . . . .
H113 H 0.3040 0.1865 -0.1194 0.0373 1.0000 Uiso R . . . . .
H121 H 0.5159 0.2424 0.3077 0.0366 1.0000 Uiso R . . . . .
H122 H 0.5962 0.2611 0.2274 0.0366 1.0000 Uiso R . . . . .
H123 H 0.5432 0.1437 0.2153 0.0366 1.0000 Uiso R . . . . .
H141 H 0.4303 -0.0080 0.5926 0.0210 1.0000 Uiso R . . . . .
H151 H 0.3673 0.1790 0.6866 0.0194 1.0000 Uiso R . . . . .
H181 H 0.3593 -0.1592 0.1499 0.0242 1.0000 Uiso R . . . . .
H201 H 0.3827 -0.3567 0.3334 0.0277 1.0000 Uiso R . . . . .
H221 H 0.3940 0.0838 0.3071 0.0221 1.0000 Uiso R . . . . .
H222 H 0.3228 0.0304 0.2128 0.0221 1.0000 Uiso R . . . . .
H231 H 0.3971 -0.4387 0.1615 0.0421 1.0000 Uiso R . . . . .
H232 H 0.4511 -0.3634 0.1023 0.0421 1.0000 Uiso R . . . . .
H233 H 0.3255 -0.3844 0.0969 0.0421 1.0000 Uiso R . . . . .
H241 H 0.3475 -0.1478 0.5607 0.0319 1.0000 Uiso R . . . . .
H242 H 0.4274 -0.2449 0.5208 0.0319 1.0000 Uiso R . . . . .
H243 H 0.3022 -0.2683 0.5126 0.0319 1.0000 Uiso R . . . . .
H261 H -0.1384 0.3364 0.5204 0.0226 1.0000 Uiso R . . . . .
H271 H 0.0143 0.3922 0.6421 0.0215 1.0000 Uiso R . . . . .
H301 H -0.1749 -0.0581 0.1952 0.0236 1.0000 Uiso R . . . . .
H321 H -0.2092 0.2485 0.1566 0.0242 1.0000 Uiso R . . . . .
H341 H -0.0621 0.0259 0.4323 0.0190 1.0000 Uiso R . . . . .
H342 H -0.0935 -0.0783 0.3447 0.0190 1.0000 Uiso R . . . . .
H351 H -0.2797 0.0935 0.0321 0.0374 1.0000 Uiso R . . . . .
H352 H -0.3232 -0.0037 0.0719 0.0374 1.0000 Uiso R . . . . .
H353 H -0.2123 -0.0139 0.0166 0.0374 1.0000 Uiso R . . . . .
H361 H -0.1436 0.4093 0.2712 0.0284 1.0000 Uiso R . . . . .
H362 H -0.1439 0.4057 0.3816 0.0284 1.0000 Uiso R . . . . .
H363 H -0.0349 0.3955 0.3234 0.0284 1.0000 Uiso R . . . . .
H381 H 0.1114 0.3133 0.7410 0.0232 1.0000 Uiso R . . . . .
H391 H 0.1269 0.4274 0.9046 0.0324 1.0000 Uiso R . . . . .
H401 H 0.2749 0.5550 0.9512 0.0342 1.0000 Uiso R . . . . .
H411 H 0.4142 0.5534 0.8368 0.0319 1.0000 Uiso R . . . . .
H421 H 0.3987 0.4376 0.6737 0.0250 1.0000 Uiso R . . . . .
H441 H 0.1262 -0.2705 0.2698 0.0250 1.0000 Uiso R . . . . .
H451 H 0.1123 -0.4129 0.1195 0.0327 1.0000 Uiso R . . . . .
H461 H 0.0554 -0.3721 -0.0271 0.0337 1.0000 Uiso R . . . . .
H471 H 0.0196 -0.1885 -0.0237 0.0315 1.0000 Uiso R . . . . .
H481 H 0.0383 -0.0451 0.1249 0.0262 1.0000 Uiso R . . . . .
H1 H 0.111(4) -0.100(4) 0.395(4) 0.0500 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2586(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . P1 . 2.2278(9) yes
Fe1 . N7 . 1.830(3) yes
Fe1 . C1 . 2.005(3) yes
Fe1 . C13 . 1.921(3) yes
Fe1 . C22 . 2.090(3) yes
Fe1 . C25 . 1.976(3) yes
P1 . C34 . 1.868(3) yes
P1 . C43 . 1.830(3) yes
P1 . H1 . 1.40(5) no
N1 . C1 . 1.376(4) yes
N1 . C2 . 1.394(4) yes
N1 . C4 . 1.441(4) yes
N2 . C1 . 1.368(4) yes
N2 . C3 . 1.391(4) yes
N2 . B1 . 1.580(5) yes
N3 . C13 . 1.376(4) yes
N3 . C14 . 1.405(4) yes
N3 . C16 . 1.434(4) yes
N4 . C13 . 1.353(4) yes
N4 . C15 . 1.387(4) yes
N4 . B1 . 1.558(4) yes
N5 . C25 . 1.368(4) yes
N5 . C26 . 1.401(4) yes
N5 . C28 . 1.435(4) yes
N6 . C25 . 1.369(4) yes
N6 . C27 . 1.390(4) yes
N6 . B1 . 1.560(5) yes
N7 . N8 . 1.111(4) yes
C2 . C3 . 1.341(5) yes
C2 . H21 . 0.950 no
C3 . H31 . 0.950 no
C4 . C5 . 1.395(5) yes
C4 . C9 . 1.396(5) yes
C5 . C6 . 1.399(5) yes
C5 . C10 . 1.502(5) yes
C6 . C7 . 1.391(5) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.394(5) yes
C7 . C11 . 1.510(5) yes
C8 . C9 . 1.393(5) yes
C8 . H81 . 0.950 no
C9 . C12 . 1.503(5) yes
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C11 . H113 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C14 . C15 . 1.343(5) yes
C14 . H141 . 0.950 no
C15 . H151 . 0.950 no
C16 . C17 . 1.409(5) yes
C16 . C21 . 1.403(5) yes
C17 . C18 . 1.403(5) yes
C17 . C22 . 1.482(5) yes
C18 . C19 . 1.391(5) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.394(5) yes
C19 . C23 . 1.506(5) yes
C20 . C21 . 1.401(5) yes
C20 . H201 . 0.950 no
C21 . C24 . 1.512(5) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C24 . H243 . 0.950 no
C26 . C27 . 1.345(5) yes
C26 . H261 . 0.950 no
C27 . H271 . 0.950 no
C28 . C29 . 1.394(4) yes
C28 . C33 . 1.400(5) yes
C29 . C30 . 1.396(5) yes
C29 . C34 . 1.509(4) yes
C30 . C31 . 1.397(5) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.394(5) yes
C31 . C35 . 1.515(5) yes
C32 . C33 . 1.392(5) yes
C32 . H321 . 0.950 no
C33 . C36 . 1.508(5) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . C38 . 1.401(5) yes
C37 . C42 . 1.403(5) yes
C37 . B1 . 1.605(5) yes
C38 . C39 . 1.392(5) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.391(6) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.375(6) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.395(5) yes
C41 . H411 . 0.950 no
C42 . H421 . 0.950 no
C43 . C44 . 1.403(5) yes
C43 . C48 . 1.406(5) yes
C44 . C45 . 1.390(5) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.395(6) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.378(5) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.385(5) yes
C47 . H471 . 0.950 no
C48 . H481 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Fe1 . N7 . 90.96(9) yes
P1 . Fe1 . C1 . 173.39(10) yes
N7 . Fe1 . C1 . 93.72(13) yes
P1 . Fe1 . C13 . 90.60(10) yes
N7 . Fe1 . C13 . 172.52(13) yes
C1 . Fe1 . C13 . 85.36(13) yes
P1 . Fe1 . C22 . 93.90(10) yes
N7 . Fe1 . C22 . 91.36(13) yes
C1 . Fe1 . C22 . 90.65(13) yes
C13 . Fe1 . C22 . 81.24(13) yes
P1 . Fe1 . C25 . 90.57(9) yes
N7 . Fe1 . C25 . 97.32(13) yes
C1 . Fe1 . C25 . 84.22(13) yes
C13 . Fe1 . C25 . 89.98(13) yes
C22 . Fe1 . C25 . 170.17(13) yes
Fe1 . P1 . C34 . 114.90(11) yes
Fe1 . P1 . C43 . 123.75(11) yes
C34 . P1 . C43 . 100.80(15) yes
Fe1 . P1 . H1 . 119(2) no
C34 . P1 . H1 . 96(2) no
C43 . P1 . H1 . 98(2) no
C1 . N1 . C2 . 110.2(3) yes
C1 . N1 . C4 . 128.6(3) yes
C2 . N1 . C4 . 120.8(3) yes
C1 . N2 . C3 . 110.5(3) yes
C1 . N2 . B1 . 118.6(3) yes
C3 . N2 . B1 . 130.7(3) yes
C13 . N3 . C14 . 109.6(3) yes
C13 . N3 . C16 . 123.3(3) yes
C14 . N3 . C16 . 127.0(3) yes
C13 . N4 . C15 . 110.7(3) yes
C13 . N4 . B1 . 119.1(3) yes
C15 . N4 . B1 . 128.6(3) yes
C25 . N5 . C26 . 110.6(3) yes
C25 . N5 . C28 . 125.6(3) yes
C26 . N5 . C28 . 123.7(3) yes
C25 . N6 . C27 . 109.6(3) yes
C25 . N6 . B1 . 119.0(3) yes
C27 . N6 . B1 . 130.1(3) yes
Fe1 . N7 . N8 . 176.3(3) yes
N1 . C1 . N2 . 104.6(3) yes
N1 . C1 . Fe1 . 133.8(2) yes
N2 . C1 . Fe1 . 121.5(2) yes
N1 . C2 . C3 . 107.2(3) yes
N1 . C2 . H21 . 126.1 no
C3 . C2 . H21 . 126.7 no
N2 . C3 . C2 . 107.5(3) yes
N2 . C3 . H31 . 126.2 no
C2 . C3 . H31 . 126.3 no
N1 . C4 . C5 . 117.9(3) yes
N1 . C4 . C9 . 120.0(3) yes
C5 . C4 . C9 . 121.9(3) yes
C4 . C5 . C6 . 118.2(3) yes
C4 . C5 . C10 . 120.9(3) yes
C6 . C5 . C10 . 120.8(3) yes
C5 . C6 . C7 . 121.5(3) yes
C5 . C6 . H61 . 119.1 no
C7 . C6 . H61 . 119.3 no
C6 . C7 . C8 . 118.1(3) yes
C6 . C7 . C11 . 119.8(3) yes
C8 . C7 . C11 . 122.1(4) yes
C7 . C8 . C9 . 122.5(3) yes
C7 . C8 . H81 . 118.9 no
C9 . C8 . H81 . 118.7 no
C4 . C9 . C8 . 117.5(3) yes
C4 . C9 . C12 . 122.5(3) yes
C8 . C9 . C12 . 120.0(3) yes
C5 . C10 . H101 . 109.6 no
C5 . C10 . H102 . 109.4 no
H101 . C10 . H102 . 109.5 no
C5 . C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C7 . C11 . H111 . 109.0 no
C7 . C11 . H112 . 109.8 no
H111 . C11 . H112 . 109.5 no
C7 . C11 . H113 . 109.6 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
C9 . C12 . H121 . 109.5 no
C9 . C12 . H122 . 109.5 no
H121 . C12 . H122 . 109.5 no
C9 . C12 . H123 . 109.3 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
N3 . C13 . N4 . 105.2(3) yes
N3 . C13 . Fe1 . 130.3(2) yes
N4 . C13 . Fe1 . 123.7(2) yes
N3 . C14 . C15 . 106.8(3) yes
N3 . C14 . H141 . 126.7 no
C15 . C14 . H141 . 126.6 no
N4 . C15 . C14 . 107.6(3) yes
N4 . C15 . H151 . 126.0 no
C14 . C15 . H151 . 126.3 no
N3 . C16 . C17 . 116.2(3) yes
N3 . C16 . C21 . 121.6(3) yes
C17 . C16 . C21 . 122.2(3) yes
C16 . C17 . C18 . 117.2(3) yes
C16 . C17 . C22 . 121.2(3) yes
C18 . C17 . C22 . 121.6(3) yes
C17 . C18 . C19 . 122.5(3) yes
C17 . C18 . H181 . 118.6 no
C19 . C18 . H181 . 118.9 no
C18 . C19 . C20 . 118.2(3) yes
C18 . C19 . C23 . 121.5(3) yes
C20 . C19 . C23 . 120.3(3) yes
C19 . C20 . C21 . 122.3(3) yes
C19 . C20 . H201 . 119.0 no
C21 . C20 . H201 . 118.7 no
C16 . C21 . C20 . 117.6(3) yes
C16 . C21 . C24 . 124.7(3) yes
C20 . C21 . C24 . 117.7(3) yes
C17 . C22 . Fe1 . 114.8(2) yes
C17 . C22 . H221 . 108.2 no
Fe1 . C22 . H221 . 108.2 no
C17 . C22 . H222 . 108.0 no
Fe1 . C22 . H222 . 108.1 no
H221 . C22 . H222 . 109.5 no
C19 . C23 . H231 . 109.5 no
C19 . C23 . H232 . 109.8 no
H231 . C23 . H232 . 109.5 no
C19 . C23 . H233 . 109.1 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C21 . C24 . H241 . 109.4 no
C21 . C24 . H242 . 109.8 no
H241 . C24 . H242 . 109.5 no
C21 . C24 . H243 . 109.2 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
N6 . C25 . N5 . 105.2(3) yes
N6 . C25 . Fe1 . 121.9(2) yes
N5 . C25 . Fe1 . 132.6(2) yes
N5 . C26 . C27 . 106.1(3) yes
N5 . C26 . H261 . 126.8 no
C27 . C26 . H261 . 127.1 no
N6 . C27 . C26 . 108.4(3) yes
N6 . C27 . H271 . 125.7 no
C26 . C27 . H271 . 125.9 no
N5 . C28 . C29 . 119.0(3) yes
N5 . C28 . C33 . 119.5(3) yes
C29 . C28 . C33 . 121.5(3) yes
C28 . C29 . C30 . 118.5(3) yes
C28 . C29 . C34 . 121.1(3) yes
C30 . C29 . C34 . 120.3(3) yes
C29 . C30 . C31 . 121.7(3) yes
C29 . C30 . H301 . 119.2 no
C31 . C30 . H301 . 119.1 no
C30 . C31 . C32 . 118.0(3) yes
C30 . C31 . C35 . 121.5(3) yes
C32 . C31 . C35 . 120.5(3) yes
C31 . C32 . C33 . 122.1(3) yes
C31 . C32 . H321 . 119.0 no
C33 . C32 . H321 . 118.9 no
C28 . C33 . C32 . 118.1(3) yes
C28 . C33 . C36 . 122.5(3) yes
C32 . C33 . C36 . 119.4(3) yes
C29 . C34 . P1 . 110.9(2) yes
C29 . C34 . H341 . 109.0 no
P1 . C34 . H341 . 109.0 no
C29 . C34 . H342 . 109.2 no
P1 . C34 . H342 . 109.2 no
H341 . C34 . H342 . 109.5 no
C31 . C35 . H351 . 109.8 no
C31 . C35 . H352 . 109.6 no
H351 . C35 . H352 . 109.5 no
C31 . C35 . H353 . 109.0 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C33 . C36 . H361 . 109.8 no
C33 . C36 . H362 . 109.3 no
H361 . C36 . H362 . 109.5 no
C33 . C36 . H363 . 109.3 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C38 . C37 . C42 . 115.5(3) yes
C38 . C37 . B1 . 119.9(3) yes
C42 . C37 . B1 . 124.5(3) yes
C37 . C38 . C39 . 122.4(3) yes
C37 . C38 . H381 . 118.6 no
C39 . C38 . H381 . 119.0 no
C38 . C39 . C40 . 119.8(4) yes
C38 . C39 . H391 . 119.9 no
C40 . C39 . H391 . 120.2 no
C39 . C40 . C41 . 119.4(3) yes
C39 . C40 . H401 . 120.2 no
C41 . C40 . H401 . 120.3 no
C40 . C41 . C42 . 120.0(4) yes
C40 . C41 . H411 . 120.1 no
C42 . C41 . H411 . 119.9 no
C37 . C42 . C41 . 122.4(3) yes
C37 . C42 . H421 . 118.7 no
C41 . C42 . H421 . 118.9 no
P1 . C43 . C44 . 120.6(3) yes
P1 . C43 . C48 . 121.6(3) yes
C44 . C43 . C48 . 117.8(3) yes
C43 . C44 . C45 . 121.0(3) yes
C43 . C44 . H441 . 119.3 no
C45 . C44 . H441 . 119.8 no
C44 . C45 . C46 . 119.9(3) yes
C44 . C45 . H451 . 119.9 no
C46 . C45 . H451 . 120.2 no
C45 . C46 . C47 . 119.9(3) yes
C45 . C46 . H461 . 119.9 no
C47 . C46 . H461 . 120.2 no
C46 . C47 . C48 . 120.4(3) yes
C46 . C47 . H471 . 119.8 no
C48 . C47 . H471 . 119.7 no
C43 . C48 . C47 . 121.0(3) yes
C43 . C48 . H481 . 119.2 no
C47 . C48 . H481 . 119.8 no
C37 . B1 . N2 . 116.7(3) yes
C37 . B1 . N6 . 114.5(3) yes
N2 . B1 . N6 . 103.2(2) yes
C37 . B1 . N4 . 110.2(3) yes
N2 . B1 . N4 . 104.0(3) yes
N6 . B1 . N4 . 107.4(3) yes

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
N7 Fe1 P1 C34 -77.80(13) . . . . no
N7 Fe1 P1 C43 46.11(17) . . . . no
C13 Fe1 P1 C34 109.48(14) . . . . no
C13 Fe1 P1 C43 -126.61(18) . . . . no
C22 Fe1 P1 C34 -169.26(13) . . . . no
C22 Fe1 P1 C43 -45.35(17) . . . . no
C25 Fe1 P1 C34 19.50(14) . . . . no
C25 Fe1 P1 C43 143.41(17) . . . . no
N7 Fe1 C1 N1 -32.9(4) . . . . no
N7 Fe1 C1 N2 142.3(3) . . . . no
C13 Fe1 C1 N1 139.7(4) . . . . no
C13 Fe1 C1 N2 -45.1(3) . . . . no
C22 Fe1 C1 N1 58.5(4) . . . . no
C22 Fe1 C1 N2 -126.2(3) . . . . no
C25 Fe1 C1 N1 -129.9(4) . . . . no
C25 Fe1 C1 N2 45.4(3) . . . . no
P1 Fe1 C13 N3 62.3(3) . . . . no
P1 Fe1 C13 N4 -129.0(3) . . . . no
C1 Fe1 C13 N3 -123.0(3) . . . . no
C1 Fe1 C13 N4 45.8(3) . . . . no
C22 Fe1 C13 N3 -31.6(3) . . . . no
C22 Fe1 C13 N4 137.2(3) . . . . no
C25 Fe1 C13 N3 152.8(3) . . . . no
C25 Fe1 C13 N4 -38.4(3) . . . . no
P1 Fe1 C22 C17 -34.2(2) . . . . no
N7 Fe1 C22 C17 -125.3(2) . . . . no
C1 Fe1 C22 C17 141.0(2) . . . . no
C13 Fe1 C22 C17 55.8(2) . . . . no
P1 Fe1 C25 N5 -59.6(3) . . . . no
P1 Fe1 C25 N6 126.8(3) . . . . no
N7 Fe1 C25 N5 31.4(4) . . . . no
N7 Fe1 C25 N6 -142.1(3) . . . . no
C1 Fe1 C25 N5 124.5(4) . . . . no
C1 Fe1 C25 N6 -49.1(3) . . . . no
C13 Fe1 C25 N5 -150.2(4) . . . . no
C13 Fe1 C25 N6 36.2(3) . . . . no
Fe1 P1 C34 C29 53.8(2) . . . . no
C43 P1 C34 C29 -81.6(3) . . . . no
Fe1 P1 C43 C44 125.7(3) . . . . no
Fe1 P1 C43 C48 -55.3(3) . . . . no
C34 P1 C43 C44 -104.3(3) . . . . no
C34 P1 C43 C48 74.7(3) . . . . no
C2 N1 C1 Fe1 174.1(3) . . . . no
C2 N1 C1 N2 -1.7(4) . . . . no
C4 N1 C1 Fe1 1.5(6) . . . . no
C4 N1 C1 N2 -174.3(3) . . . . no
C1 N1 C2 C3 0.7(4) . . . . no
C4 N1 C2 C3 174.0(3) . . . . no
C1 N1 C4 C5 87.6(5) . . . . no
C1 N1 C4 C9 -97.1(4) . . . . no
C2 N1 C4 C5 -84.4(4) . . . . no
C2 N1 C4 C9 91.0(4) . . . . no
C3 N2 C1 Fe1 -174.4(2) . . . . no
C3 N2 C1 N1 2.1(4) . . . . no
B1 N2 C1 Fe1 1.3(4) . . . . no
B1 N2 C1 N1 177.7(3) . . . . no
C1 N2 C3 C2 -1.7(4) . . . . no
B1 N2 C3 C2 -176.7(3) . . . . no
C1 N2 B1 N4 54.1(4) . . . . no
C1 N2 B1 N6 -57.9(4) . . . . no
C1 N2 B1 C37 175.6(3) . . . . no
C3 N2 B1 N4 -131.3(3) . . . . no
C3 N2 B1 N6 116.8(3) . . . . no
C3 N2 B1 C37 -9.8(5) . . . . no
C14 N3 C13 Fe1 168.1(3) . . . . no
C14 N3 C13 N4 -2.2(4) . . . . no
C16 N3 C13 Fe1 -7.2(5) . . . . no
C16 N3 C13 N4 -177.6(3) . . . . no
C13 N3 C14 C15 1.4(4) . . . . no
C16 N3 C14 C15 176.5(3) . . . . no
C13 N3 C16 C17 33.0(5) . . . . no
C13 N3 C16 C21 -146.1(3) . . . . no
C14 N3 C16 C17 -141.5(3) . . . . no
C14 N3 C16 C21 39.3(5) . . . . no
C15 N4 C13 Fe1 -168.9(3) . . . . no
C15 N4 C13 N3 2.2(4) . . . . no
B1 N4 C13 Fe1 -1.6(4) . . . . no
B1 N4 C13 N3 169.5(3) . . . . no
C13 N4 C15 C14 -1.4(4) . . . . no
B1 N4 C15 C14 -167.2(3) . . . . no
C13 N4 B1 N2 -55.3(4) . . . . no
C13 N4 B1 N6 53.7(4) . . . . no
C13 N4 B1 C37 178.9(3) . . . . no
C15 N4 B1 N2 109.5(3) . . . . no
C15 N4 B1 N6 -141.6(3) . . . . no
C15 N4 B1 C37 -16.3(4) . . . . no
C26 N5 C25 Fe1 -173.4(3) . . . . no
C26 N5 C25 N6 0.9(4) . . . . no
C28 N5 C25 Fe1 2.9(5) . . . . no
C28 N5 C25 N6 177.2(3) . . . . no
C25 N5 C26 C27 0.1(4) . . . . no
C28 N5 C26 C27 -176.2(3) . . . . no
C25 N5 C28 C29 63.6(5) . . . . no
C25 N5 C28 C33 -115.6(4) . . . . no
C26 N5 C28 C29 -120.6(4) . . . . no
C26 N5 C28 C33 60.1(5) . . . . no
C27 N6 C25 Fe1 173.4(2) . . . . no
C27 N6 C25 N5 -1.7(4) . . . . no
B1 N6 C25 Fe1 5.2(4) . . . . no
B1 N6 C25 N5 -169.9(3) . . . . no
C25 N6 C27 C26 1.8(4) . . . . no
B1 N6 C27 C26 168.4(3) . . . . no
C25 N6 B1 N2 54.6(4) . . . . no
C25 N6 B1 N4 -54.9(4) . . . . no
C25 N6 B1 C37 -177.5(3) . . . . no
C27 N6 B1 N2 -110.9(3) . . . . no
C27 N6 B1 N4 139.6(3) . . . . no
C27 N6 B1 C37 17.0(5) . . . . no
N1 C2 C3 N2 0.6(4) . . . . no
N1 C4 C5 C6 -179.8(3) . . . . no
N1 C4 C5 C10 0.7(5) . . . . no
C9 C4 C5 C6 5.0(6) . . . . no
C9 C4 C5 C10 -174.6(4) . . . . no
N1 C4 C9 C8 179.8(3) . . . . no
N1 C4 C9 C12 -2.4(6) . . . . no
C5 C4 C9 C8 -5.0(6) . . . . no
C5 C4 C9 C12 172.8(4) . . . . no
C4 C5 C6 C7 -1.4(6) . . . . no
C10 C5 C6 C7 178.2(4) . . . . no
C5 C6 C7 C8 -1.8(6) . . . . no
C5 C6 C7 C11 178.2(4) . . . . no
C6 C7 C8 C9 1.7(6) . . . . no
C11 C7 C8 C9 -178.3(4) . . . . no
C7 C8 C9 C4 1.6(6) . . . . no
C7 C8 C9 C12 -176.3(4) . . . . no
N3 C14 C15 N4 0.0(4) . . . . no
N3 C16 C17 C18 -179.6(3) . . . . no
N3 C16 C17 C22 0.0(5) . . . . no
C21 C16 C17 C18 -0.5(5) . . . . no
C21 C16 C17 C22 179.2(3) . . . . no
N3 C16 C21 C20 -179.6(3) . . . . no
N3 C16 C21 C24 -1.9(6) . . . . no
C17 C16 C21 C20 1.3(5) . . . . no
C17 C16 C21 C24 179.0(3) . . . . no
C16 C17 C18 C19 -0.4(5) . . . . no
C22 C17 C18 C19 180.0(3) . . . . no
C16 C17 C22 Fe1 -51.1(4) . . . . no
C18 C17 C22 Fe1 128.6(3) . . . . no
C17 C18 C19 C20 0.4(6) . . . . no
C17 C18 C19 C23 179.6(4) . . . . no
C18 C19 C20 C21 0.5(6) . . . . no
C23 C19 C20 C21 -178.7(4) . . . . no
C19 C20 C21 C16 -1.3(6) . . . . no
C19 C20 C21 C24 -179.2(3) . . . . no
N5 C26 C27 N6 -1.2(4) . . . . no
N5 C28 C29 C30 -178.5(3) . . . . no
N5 C28 C29 C34 -2.2(5) . . . . no
C33 C28 C29 C30 0.7(5) . . . . no
C33 C28 C29 C34 177.0(3) . . . . no
N5 C28 C33 C32 177.4(3) . . . . no
N5 C28 C33 C36 -1.8(5) . . . . no
C29 C28 C33 C32 -1.9(5) . . . . no
C29 C28 C33 C36 179.0(3) . . . . no
C28 C29 C30 C31 1.2(5) . . . . no
C34 C29 C30 C31 -175.1(3) . . . . no
C28 C29 C34 P1 -78.8(3) . . . . no
C30 C29 C34 P1 97.5(4) . . . . no
C29 C30 C31 C32 -1.9(6) . . . . no
C29 C30 C31 C35 177.8(3) . . . . no
C30 C31 C32 C33 0.7(6) . . . . no
C35 C31 C32 C33 -179.0(3) . . . . no
C31 C32 C33 C28 1.1(6) . . . . no
C31 C32 C33 C36 -179.7(3) . . . . no
C42 C37 C38 C39 6.1(6) . . . . no
B1 C37 C38 C39 -176.7(3) . . . . no
C38 C37 C42 C41 -6.4(6) . . . . no
B1 C37 C42 C41 176.5(4) . . . . no
C38 C37 B1 N2 156.2(3) . . . . no
C38 C37 B1 N4 -85.6(4) . . . . no
C38 C37 B1 N6 35.4(5) . . . . no
C42 C37 B1 N2 -26.9(5) . . . . no
C42 C37 B1 N4 91.3(4) . . . . no
C42 C37 B1 N6 -147.6(3) . . . . no
C37 C38 C39 C40 -1.5(6) . . . . no
C38 C39 C40 C41 -3.1(6) . . . . no
C39 C40 C41 C42 2.9(6) . . . . no
C40 C41 C42 C37 2.1(6) . . . . no
P1 C43 C44 C45 178.7(3) . . . . no
C48 C43 C44 C45 -0.3(5) . . . . no
P1 C43 C48 C47 -177.7(3) . . . . no
C44 C43 C48 C47 1.4(5) . . . . no
C43 C44 C45 C46 -0.7(6) . . . . no
C44 C45 C46 C47 0.7(6) . . . . no
C45 C46 C47 C48 0.4(6) . . . . no
C46 C47 C48 C43 -1.4(6) . . . . no


_vrf_PLAT027_S16004              
;
RESPONSE: Data collection at the synchrotron radiation
 setup by rotation around the spindle axis only.
;
####################################################################### 
# 
# 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_14078
_database_code_depnum_ccdc_archive 'CCDC 1507043'
_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H50 B Fe N8 P, 1.25 (C5 H12)'
_chemical_formula_sum            'C54.25 H65 B Fe N8 P'
_chemical_formula_weight         926.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   16.1882(6)
_cell_length_b                   21.3706(8)
_cell_length_c                   29.4853(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.3102(18)
_cell_angle_gamma                90.00
_cell_volume                     10035.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.11

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3940
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9353
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_process_details   'SADABS, G Sheldrick; 2012'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_details      
'0.50 degree frames measured for 20 seconds each'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            180301
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         27.56
_reflns_number_total             23099
_reflns_number_gt                17731
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_cell_refinement       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_reduction        'APEX II v2010.11.3 (Bruker, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2013)'
_computing_structure_refinement  'SHELXTL (Bruker, 2012)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2013)'
_computing_publication_material  'SHELXTL (Bruker, 2013)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0505P)²+6.6989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23099
_refine_ls_number_parameters     1260
_refine_ls_number_restraints     241
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.374486(16) 0.735049(12) 0.557755(9) 0.01882(7) Uani 1 1 d . . .
H1A H 0.3700(13) 0.8011(10) 0.5741(7) 0.042(7) Uiso 1 1 d . . .
P1A P 0.26205(3) 0.76811(2) 0.512483(18) 0.02551(11) Uani 1 1 d . . .
H1PA H 0.2088(15) 0.7315(11) 0.4839(8) 0.036(6) Uiso 1 1 d . . .
N1A N 0.55060(9) 0.69863(7) 0.58740(5) 0.0206(3) Uani 1 1 d . . .
N2A N 0.50571(10) 0.73796(8) 0.64618(6) 0.0263(4) Uani 1 1 d . . .
N3A N 0.46687(9) 0.63397(7) 0.52416(5) 0.0177(3) Uani 1 1 d . . .
N4A N 0.33916(9) 0.60126(7) 0.51706(6) 0.0224(3) Uani 1 1 d . . .
N5A N 0.51650(9) 0.74028(7) 0.50892(5) 0.0205(3) Uani 1 1 d . . .
N6A N 0.45194(10) 0.82957(7) 0.50079(6) 0.0238(3) Uani 1 1 d . . .
N7A N 0.30865(10) 0.71203(8) 0.59962(6) 0.0241(3) Uani 1 1 d . . .
N8A N 0.26636(11) 0.70189(9) 0.62427(6) 0.0345(4) Uani 1 1 d . . .
B1A B 0.54397(13) 0.67833(10) 0.53571(7) 0.0190(4) Uani 1 1 d . . .
C1A C 0.47974(12) 0.72120(9) 0.60093(6) 0.0211(4) Uani 1 1 d . . .
C2A C 0.61892(12) 0.70515(10) 0.62305(7) 0.0264(4) Uani 1 1 d . . .
H2A H 0.6755 0.6949 0.6216 0.032 Uiso 1 1 calc R . .
C3A C 0.59133(13) 0.72837(11) 0.65980(7) 0.0307(5) Uani 1 1 d . . .
H3A H 0.6239 0.7366 0.6893 0.037 Uiso 1 1 calc R . .
C4A C 0.45148(12) 0.75674(11) 0.67752(7) 0.0288(4) Uani 1 1 d . . .
C5A C 0.42268(14) 0.71060(12) 0.70409(7) 0.0373(5) Uani 1 1 d . . .
C6A C 0.36891(16) 0.72935(15) 0.73367(8) 0.0504(7) Uani 1 1 d . . .
H6A H 0.3489 0.6989 0.7526 0.060 Uiso 1 1 calc R . .
C7A C 0.34397(16) 0.79080(16) 0.73617(10) 0.0574(8) Uani 1 1 d . . .
C8A C 0.37600(16) 0.83489(14) 0.71035(10) 0.0534(8) Uani 1 1 d . . .
H8A H 0.3604 0.8775 0.7128 0.064 Uiso 1 1 calc R . .
C9A C 0.43063(14) 0.81917(12) 0.68071(8) 0.0382(5) Uani 1 1 d . . .
C10A C 0.44651(18) 0.64332(13) 0.69991(9) 0.0512(7) Uani 1 1 d . . .
H10A H 0.4335 0.6306 0.6675 0.077 Uiso 1 1 calc R . .
H10B H 0.4148 0.6172 0.7181 0.077 Uiso 1 1 calc R . .
H10C H 0.5068 0.6382 0.7114 0.077 Uiso 1 1 calc R . .
C11A C 0.2806(2) 0.8088(2) 0.76605(13) 0.0919(15) Uani 1 1 d . . .
H11A H 0.2823 0.8542 0.7709 0.138 Uiso 1 1 calc R . .
H11B H 0.2945 0.7874 0.7959 0.138 Uiso 1 1 calc R . .
H11C H 0.2243 0.7964 0.7507 0.138 Uiso 1 1 calc R . .
C12A C 0.46576(18) 0.86811(12) 0.65309(10) 0.0501(7) Uani 1 1 d . . .
H12A H 0.4427 0.9091 0.6590 0.075 Uiso 1 1 calc R . .
H12B H 0.4505 0.8582 0.6202 0.075 Uiso 1 1 calc R . .
H12C H 0.5270 0.8691 0.6620 0.075 Uiso 1 1 calc R . .
C13A C 0.38956(11) 0.65175(9) 0.53161(6) 0.0189(4) Uani 1 1 d . . .
C14A C 0.46391(12) 0.57467(9) 0.50501(7) 0.0222(4) Uani 1 1 d . . .
H14A H 0.5098 0.5527 0.4964 0.027 Uiso 1 1 calc R . .
C15A C 0.38447(12) 0.55371(9) 0.50071(7) 0.0259(4) Uani 1 1 d . . .
H15A H 0.3636 0.5143 0.4889 0.031 Uiso 1 1 calc R . .
C16A C 0.25112(11) 0.59639(9) 0.51888(7) 0.0228(4) Uani 1 1 d . . .
C17A C 0.19237(12) 0.60758(10) 0.47912(7) 0.0275(4) Uani 1 1 d . . .
C18A C 0.10757(13) 0.60371(11) 0.48184(8) 0.0329(5) Uani 1 1 d . . .
H18A H 0.0668 0.6117 0.4550 0.039 Uiso 1 1 calc R . .
C19A C 0.08108(13) 0.58853(10) 0.52276(8) 0.0324(5) Uani 1 1 d . . .
C20A C 0.14132(13) 0.57562(10) 0.56102(8) 0.0317(5) Uani 1 1 d . . .
H20A H 0.1238 0.5647 0.5891 0.038 Uiso 1 1 calc R . .
C21A C 0.22692(13) 0.57801(9) 0.55989(7) 0.0270(4) Uani 1 1 d . . .
C22A C 0.21899(15) 0.62300(13) 0.43392(8) 0.0405(6) Uani 1 1 d . . .
H22A H 0.2674 0.6513 0.4395 0.061 Uiso 1 1 calc R . .
H22B H 0.1724 0.6433 0.4134 0.061 Uiso 1 1 calc R . .
H22C H 0.2345 0.5844 0.4196 0.061 Uiso 1 1 calc R . .
C23A C -0.01146(14) 0.58592(14) 0.52507(10) 0.0475(6) Uani 1 1 d . . .
H23A H -0.0188 0.5900 0.5572 0.071 Uiso 1 1 calc R . .
H23B H -0.0348 0.5458 0.5127 0.071 Uiso 1 1 calc R . .
H23C H -0.0407 0.6202 0.5068 0.071 Uiso 1 1 calc R . .
C24A C 0.29076(15) 0.55838(11) 0.60099(8) 0.0381(5) Uani 1 1 d . . .
H24A H 0.2674 0.5642 0.6292 0.057 Uiso 1 1 calc R . .
H24B H 0.3414 0.5840 0.6027 0.057 Uiso 1 1 calc R . .
H24C H 0.3050 0.5142 0.5979 0.057 Uiso 1 1 calc R . .
C25A C 0.44805(11) 0.77049(9) 0.51923(6) 0.0203(4) Uani 1 1 d . . .
C26A C 0.56184(12) 0.77960(9) 0.48505(7) 0.0253(4) Uani 1 1 d . . .
H26A H 0.6124 0.7693 0.4746 0.030 Uiso 1 1 calc R . .
C27A C 0.52185(13) 0.83449(10) 0.47930(7) 0.0284(4) Uani 1 1 d . . .
H27A H 0.5379 0.8701 0.4636 0.034 Uiso 1 1 calc R . .
C28A C 0.40415(13) 0.88317(9) 0.50978(7) 0.0268(4) Uani 1 1 d . . .
C29A C 0.44592(15) 0.93227(10) 0.53592(8) 0.0347(5) Uani 1 1 d . . .
C30A C 0.39942(18) 0.98480(10) 0.54289(9) 0.0434(6) Uani 1 1 d . . .
H30A H 0.4267 1.0183 0.5608 0.052 Uiso 1 1 calc R . .
C31A C 0.31511(18) 0.99014(11) 0.52483(9) 0.0450(6) Uani 1 1 d . . .
C32A C 0.27476(16) 0.93980(11) 0.50028(8) 0.0386(5) Uani 1 1 d . . .
H32A H 0.2163 0.9424 0.4885 0.046 Uiso 1 1 calc R . .
C33A C 0.31843(13) 0.88559(10) 0.49262(7) 0.0287(4) Uani 1 1 d . . .
C34A C 0.53692(16) 0.92850(12) 0.55805(9) 0.0452(6) Uani 1 1 d . . .
H34A H 0.5459 0.9518 0.5871 0.068 Uiso 1 1 calc R . .
H34B H 0.5715 0.9466 0.5373 0.068 Uiso 1 1 calc R . .
H34C H 0.5527 0.8846 0.5641 0.068 Uiso 1 1 calc R . .
C35A C 0.2664(2) 1.04899(13) 0.53197(12) 0.0686(9) Uani 1 1 d . . .
H35A H 0.3049 1.0802 0.5484 0.103 Uiso 1 1 calc R . .
H35B H 0.2230 1.0389 0.5501 0.103 Uiso 1 1 calc R . .
H35C H 0.2400 1.0659 0.5020 0.103 Uiso 1 1 calc R . .
C36A C 0.27391(13) 0.82972(10) 0.46939(7) 0.0300(4) Uani 1 1 d . . .
H36A H 0.3061 0.8127 0.4466 0.036 Uiso 1 1 calc R . .
H36B H 0.2178 0.8423 0.4527 0.036 Uiso 1 1 calc R . .
C37A C 0.18060(14) 0.80112(11) 0.54116(8) 0.0373(5) Uani 1 1 d . . .
C38A C 0.20048(19) 0.84462(12) 0.57591(10) 0.0505(7) Uani 1 1 d . . .
H38A H 0.2570 0.8581 0.5848 0.061 Uiso 1 1 calc R . .
C39A C 0.1383(2) 0.86898(15) 0.59808(13) 0.0748(11) Uani 1 1 d . . .
H39A H 0.1523 0.8997 0.6215 0.090 Uiso 1 1 calc R . .
C40A C 0.0569(3) 0.8485(2) 0.58599(15) 0.0875(15) Uani 1 1 d . . .
H40A H 0.0145 0.8652 0.6010 0.105 Uiso 1 1 calc R . .
C41A C 0.0371(2) 0.8049(2) 0.55289(14) 0.0879(14) Uani 1 1 d . . .
H41A H -0.0192 0.7904 0.5452 0.105 Uiso 1 1 calc R . .
C42A C 0.09806(16) 0.78039(17) 0.52958(11) 0.0601(9) Uani 1 1 d . . .
H42A H 0.0832 0.7499 0.5061 0.072 Uiso 1 1 calc R . .
C43A C 0.62530(11) 0.64486(8) 0.52197(6) 0.0194(4) Uani 1 1 d . . .
C44A C 0.68704(12) 0.61323(9) 0.55288(7) 0.0233(4) Uani 1 1 d . . .
H44A H 0.6843 0.6140 0.5848 0.028 Uiso 1 1 calc R . .
C45A C 0.75230(12) 0.58075(9) 0.53854(7) 0.0280(4) Uani 1 1 d . . .
H45A H 0.7937 0.5606 0.5606 0.034 Uiso 1 1 calc R . .
C46A C 0.75719(12) 0.57771(9) 0.49213(7) 0.0282(4) Uani 1 1 d . . .
H46A H 0.8022 0.5562 0.4822 0.034 Uiso 1 1 calc R . .
C47A C 0.69550(13) 0.60648(10) 0.46058(7) 0.0289(4) Uani 1 1 d . . .
H47A H 0.6971 0.6037 0.4286 0.035 Uiso 1 1 calc R . .
C48A C 0.63111(12) 0.63942(9) 0.47529(7) 0.0249(4) Uani 1 1 d . . .
H48A H 0.5896 0.6589 0.4529 0.030 Uiso 1 1 calc R . .
Fe1B Fe 0.939459(16) 0.713233(13) 0.777727(9) 0.02016(7) Uani 1 1 d . . .
H1B H 0.9379(13) 0.7824(9) 0.7730(7) 0.032(6) Uiso 1 1 d . . .
P1B P 0.86084(3) 0.73635(2) 0.828000(17) 0.02238(10) Uani 1 1 d . . .
H1PB H 0.8187(14) 0.6950(11) 0.8472(7) 0.031(6) Uiso 1 1 d . . .
N1B N 1.03158(10) 0.59590(8) 0.78734(6) 0.0245(3) Uani 1 1 d . . .
N2B N 0.90358(10) 0.57140(8) 0.78979(6) 0.0262(4) Uani 1 1 d . . .
N3B N 1.08761(10) 0.67663(8) 0.73926(6) 0.0243(3) Uani 1 1 d . . .
N4B N 1.01510(10) 0.74272(8) 0.69243(6) 0.0261(4) Uani 1 1 d . . .
N5B N 1.11097(10) 0.68809(8) 0.82329(5) 0.0242(3) Uani 1 1 d . . .
N6B N 1.07055(10) 0.77469(8) 0.85095(6) 0.0240(3) Uani 1 1 d . . .
N7B N 0.84509(11) 0.70951(8) 0.73347(6) 0.0268(4) Uani 1 1 d . . .
N8B N 0.78656(12) 0.70997(10) 0.70726(7) 0.0389(5) Uani 1 1 d . . .
B1B B 1.10916(14) 0.63753(11) 0.78470(8) 0.0252(5) Uani 1 1 d . . .
C1B C 0.95437(12) 0.62188(9) 0.78579(6) 0.0228(4) Uani 1 1 d . . .
C2B C 1.02893(14) 0.53161(10) 0.79247(7) 0.0319(5) Uani 1 1 d . . .
H2B H 1.0751 0.5037 0.7945 0.038 Uiso 1 1 calc R . .
C3B C 0.94933(14) 0.51602(10) 0.79410(8) 0.0344(5) Uani 1 1 d . . .
H3B H 0.9283 0.4751 0.7975 0.041 Uiso 1 1 calc R . .
C4B C 0.81646(13) 0.57244(9) 0.79397(7) 0.0278(4) Uani 1 1 d . . .
C5B C 0.75467(14) 0.56730(11) 0.75490(8) 0.0351(5) Uani 1 1 d . . .
C6B C 0.67114(15) 0.56586(13) 0.76083(9) 0.0444(6) Uani 1 1 d . . .
H6B H 0.6280 0.5627 0.7344 0.053 Uiso 1 1 calc R . .
C7B C 0.64925(16) 0.56889(12) 0.80398(10) 0.0463(6) Uani 1 1 d . . .
C8B C 0.71269(16) 0.57256(11) 0.84229(9) 0.0416(6) Uani 1 1 d . . .
H8B H 0.6982 0.5742 0.8721 0.050 Uiso 1 1 calc R . .
C9B C 0.79710(14) 0.57397(10) 0.83826(7) 0.0318(5) Uani 1 1 d . . .
C10B C 0.77607(17) 0.56070(14) 0.70730(8) 0.0478(6) Uani 1 1 d . . .
H10D H 0.8331 0.5762 0.7076 0.072 Uiso 1 1 calc R . .
H10E H 0.7362 0.5851 0.6853 0.072 Uiso 1 1 calc R . .
H10F H 0.7728 0.5165 0.6982 0.072 Uiso 1 1 calc R . .
C11B C 0.55792(18) 0.56761(18) 0.80919(13) 0.0725(10) Uani 1 1 d . . .
H11D H 0.5258 0.5420 0.7846 0.109 Uiso 1 1 calc R . .
H11E H 0.5355 0.6103 0.8071 0.109 Uiso 1 1 calc R . .
H11F H 0.5533 0.5497 0.8392 0.109 Uiso 1 1 calc R . .
C12B C 0.86528(17) 0.57578(12) 0.88020(8) 0.0431(6) Uani 1 1 d . . .
H12D H 0.8401 0.5736 0.9080 0.065 Uiso 1 1 calc R . .
H12E H 0.8971 0.6148 0.8803 0.065 Uiso 1 1 calc R . .
H12F H 0.9031 0.5401 0.8796 0.065 Uiso 1 1 calc R . .
C13B C 1.01473(12) 0.71030(9) 0.73250(6) 0.0231(4) Uani 1 1 d . . .
C14B C 1.13297(13) 0.68989(10) 0.70465(7) 0.0292(4) Uani 1 1 d . . .
H14B H 1.1865 0.6733 0.7023 0.035 Uiso 1 1 calc R . .
C15B C 1.08800(13) 0.73035(10) 0.67513(7) 0.0313(5) Uani 1 1 d . . .
H15B H 1.1030 0.7471 0.6479 0.038 Uiso 1 1 calc R . .
C16B C 0.94891(12) 0.78266(10) 0.66995(7) 0.0263(4) Uani 1 1 d . . .
C17B C 0.88987(14) 0.75825(11) 0.63418(7) 0.0341(5) Uani 1 1 d . . .
C18B C 0.82502(15) 0.79735(14) 0.61345(8) 0.0452(6) Uani 1 1 d . . .
H18B H 0.7843 0.7816 0.5888 0.054 Uiso 1 1 calc R . .
C19B C 0.81842(17) 0.85867(15) 0.62785(10) 0.0526(7) Uani 1 1 d . . .
C20B C 0.87961(17) 0.88164(12) 0.66247(9) 0.0455(6) Uani 1 1 d . . .
H20B H 0.8761 0.9238 0.6721 0.055 Uiso 1 1 calc R . .
C21B C 0.94636(14) 0.84486(10) 0.68370(7) 0.0325(5) Uani 1 1 d . . .
C22B C 0.89474(18) 0.69149(13) 0.61909(9) 0.0491(6) Uani 1 1 d . . .
H22D H 0.9490 0.6841 0.6097 0.074 Uiso 1 1 calc R . .
H22E H 0.8493 0.6832 0.5930 0.074 Uiso 1 1 calc R . .
H22F H 0.8891 0.6636 0.6447 0.074 Uiso 1 1 calc R . .
C23B C 0.7441(2) 0.8989(2) 0.60623(14) 0.0914(13) Uani 1 1 d . . .
H23D H 0.7049 0.9030 0.6278 0.137 Uiso 1 1 calc R . .
H23E H 0.7155 0.8792 0.5777 0.137 Uiso 1 1 calc R . .
H23F H 0.7642 0.9405 0.5993 0.137 Uiso 1 1 calc R . .
C24B C 1.01340(16) 0.87186(11) 0.72009(8) 0.0416(6) Uani 1 1 d . . .
H24D H 1.0005 0.9158 0.7253 0.062 Uiso 1 1 calc R . .
H24E H 1.0678 0.8691 0.7100 0.062 Uiso 1 1 calc R . .
H24F H 1.0158 0.8484 0.7488 0.062 Uiso 1 1 calc R . .
C25B C 1.04283(12) 0.72672(9) 0.82075(6) 0.0224(4) Uani 1 1 d . . .
C26B C 1.17846(13) 0.71184(10) 0.85413(7) 0.0296(4) Uani 1 1 d . . .
H26B H 1.2328 0.6937 0.8613 0.036 Uiso 1 1 calc R . .
C27B C 1.15372(13) 0.76460(10) 0.87200(7) 0.0299(4) Uani 1 1 d . . .
H27B H 1.1865 0.7903 0.8947 0.036 Uiso 1 1 calc R . .
C28B C 1.02923(12) 0.83326(9) 0.85558(6) 0.0225(4) Uani 1 1 d . . .
C29B C 1.06720(13) 0.88866(10) 0.84420(6) 0.0260(4) Uani 1 1 d . . .
C30B C 1.02967(13) 0.94523(10) 0.85184(7) 0.0288(4) Uani 1 1 d . . .
H30B H 1.0548 0.9830 0.8441 0.035 Uiso 1 1 calc R . .
C31B C 0.95681(13) 0.94838(9) 0.87035(7) 0.0277(4) Uani 1 1 d . . .
C32B C 0.91946(13) 0.89279(9) 0.87978(7) 0.0261(4) Uani 1 1 d . . .
H32B H 0.8684 0.8942 0.8914 0.031 Uiso 1 1 calc R . .
C33B C 0.95446(12) 0.83484(9) 0.87282(6) 0.0226(4) Uani 1 1 d . . .
C34B C 1.14532(14) 0.88881(11) 0.82279(8) 0.0355(5) Uani 1 1 d . . .
H34D H 1.1436 0.9246 0.8018 0.053 Uiso 1 1 calc R . .
H34E H 1.1480 0.8499 0.8055 0.053 Uiso 1 1 calc R . .
H34F H 1.1950 0.8921 0.8471 0.053 Uiso 1 1 calc R . .
C35B C 0.92050(16) 1.01059(11) 0.88066(8) 0.0393(5) Uani 1 1 d . . .
H35D H 0.9237 1.0398 0.8554 0.059 Uiso 1 1 calc R . .
H35E H 0.9525 1.0274 0.9094 0.059 Uiso 1 1 calc R . .
H35F H 0.8617 1.0050 0.8838 0.059 Uiso 1 1 calc R . .
C36B C 0.91143(13) 0.77534(9) 0.88210(7) 0.0253(4) Uani 1 1 d . . .
H36C H 0.8683 0.7847 0.9011 0.030 Uiso 1 1 calc R . .
H36D H 0.9530 0.7465 0.8999 0.030 Uiso 1 1 calc R . .
C37B C 0.76959(13) 0.78537(10) 0.80618(7) 0.0286(4) Uani 1 1 d . . .
C38B C 0.77802(15) 0.84050(11) 0.78244(9) 0.0398(5) Uani 1 1 d . . .
H38B H 0.8323 0.8546 0.7792 0.048 Uiso 1 1 calc R . .
C39B C 0.70754(18) 0.87534(13) 0.76342(10) 0.0503(7) Uani 1 1 d . . .
H39B H 0.7141 0.9133 0.7477 0.060 Uiso 1 1 calc R . .
C40B C 0.62880(17) 0.85499(15) 0.76728(10) 0.0547(7) Uani 1 1 d . . .
H40B H 0.5809 0.8789 0.7543 0.066 Uiso 1 1 calc R . .
C41B C 0.61917(16) 0.80019(16) 0.78976(11) 0.0592(8) Uani 1 1 d . . .
H41B H 0.5645 0.7857 0.7918 0.071 Uiso 1 1 calc R . .
C42B C 0.68946(15) 0.76540(13) 0.80975(9) 0.0438(6) Uani 1 1 d . . .
H42B H 0.6823 0.7279 0.8259 0.053 Uiso 1 1 calc R . .
C43B C 1.19177(13) 0.59408(10) 0.79027(8) 0.0306(5) Uani 1 1 d . . .
C44B C 1.23124(19) 0.57417(13) 0.83356(10) 0.0575(8) Uani 1 1 d . . .
H44B H 1.2113 0.5895 0.8599 0.069 Uiso 1 1 calc R . .
C45B C 1.2984(2) 0.53297(16) 0.84009(15) 0.0850(13) Uani 1 1 d . . .
H45B H 1.3241 0.5210 0.8704 0.102 Uiso 1 1 calc R . .
C46B C 1.3273(2) 0.50978(16) 0.80298(18) 0.0861(13) Uani 1 1 d . . .
H46B H 1.3740 0.4821 0.8071 0.103 Uiso 1 1 calc R . .
C47B C 1.2892(3) 0.52634(15) 0.76016(16) 0.0832(13) Uani 1 1 d . . .
H47B H 1.3090 0.5097 0.7342 0.100 Uiso 1 1 calc R . .
C48B C 1.22118(19) 0.56753(12) 0.75325(10) 0.0520(7) Uani 1 1 d . . .
H48B H 1.1946 0.5776 0.7227 0.062 Uiso 1 1 calc R . .
C1S C 0.8075(4) 0.7706(6) 0.4802(2) 0.0754(16) Uani 0.728(4) 1 d PDU A 1
H1S1 H 0.8332 0.8018 0.5028 0.113 Uiso 0.728(4) 1 calc PR A 1
H1S2 H 0.7953 0.7325 0.4963 0.113 Uiso 0.728(4) 1 calc PR A 1
H1S3 H 0.7551 0.7875 0.4626 0.113 Uiso 0.728(4) 1 calc PR A 1
C2S C 0.8677(3) 0.7553(2) 0.44760(18) 0.0775(13) Uani 0.728(4) 1 d PDU A 1
H2S1 H 0.9160 0.7314 0.4645 0.093 Uiso 0.728(4) 1 calc PR A 1
H2S2 H 0.8386 0.7286 0.4222 0.093 Uiso 0.728(4) 1 calc PR A 1
C3S C 0.8988(4) 0.8129(3) 0.4280(2) 0.0923(17) Uani 0.728(4) 1 d PDU A 1
H3S1 H 0.9407 0.8332 0.4521 0.111 Uiso 0.728(4) 1 calc PR A 1
H3S2 H 0.8513 0.8423 0.4196 0.111 Uiso 0.728(4) 1 calc PR A 1
C4S C 0.9406(4) 0.8007(5) 0.3837(3) 0.141(3) Uani 0.728(4) 1 d PDU A 1
H4S1 H 0.9085 0.7680 0.3643 0.169 Uiso 0.728(4) 1 calc PR A 1
H4S2 H 0.9378 0.8396 0.3652 0.169 Uiso 0.728(4) 1 calc PR A 1
C5S C 1.0282(5) 0.7810(6) 0.3966(3) 0.149(3) Uani 0.728(4) 1 d PDU A 1
H5S1 H 1.0593 0.8121 0.4174 0.223 Uiso 0.728(4) 1 calc PR A 1
H5S2 H 1.0533 0.7774 0.3688 0.223 Uiso 0.728(4) 1 calc PR A 1
H5S3 H 1.0307 0.7404 0.4121 0.223 Uiso 0.728(4) 1 calc PR A 1
C1D C 0.8274(13) 0.7741(17) 0.4885(7) 0.0754(16) Uani 0.272(4) 1 d PDU A 2
H1D1 H 0.7666 0.7812 0.4824 0.113 Uiso 0.272(4) 1 calc PR A 2
H1D2 H 0.8513 0.7901 0.5192 0.113 Uiso 0.272(4) 1 calc PR A 2
H1D3 H 0.8388 0.7291 0.4872 0.113 Uiso 0.272(4) 1 calc PR A 2
C2D C 0.8662(8) 0.8071(7) 0.4532(5) 0.0775(13) Uani 0.272(4) 1 d PDU A 2
H2D1 H 0.9057 0.8389 0.4690 0.093 Uiso 0.272(4) 1 calc PR A 2
H2D2 H 0.8214 0.8296 0.4322 0.093 Uiso 0.272(4) 1 calc PR A 2
C3D C 0.9142(9) 0.7648(8) 0.4239(6) 0.0923(17) Uani 0.272(4) 1 d PDU A 2
H3D1 H 0.9439 0.7305 0.4426 0.111 Uiso 0.272(4) 1 calc PR A 2
H3D2 H 0.8757 0.7467 0.3972 0.111 Uiso 0.272(4) 1 calc PR A 2
C4D C 0.9766(12) 0.8105(11) 0.4079(7) 0.141(3) Uani 0.272(4) 1 d PDU A 2
H4D1 H 0.9471 0.8494 0.3964 0.169 Uiso 0.272(4) 1 calc PR A 2
H4D2 H 1.0212 0.8214 0.4343 0.169 Uiso 0.272(4) 1 calc PR A 2
C5D C 1.0138(15) 0.7822(13) 0.3718(7) 0.149(3) Uani 0.272(4) 1 d PDU A 2
H5D1 H 1.0722 0.7709 0.3840 0.223 Uiso 0.272(4) 1 calc PR A 2
H5D2 H 1.0122 0.8120 0.3464 0.223 Uiso 0.272(4) 1 calc PR A 2
H5D3 H 0.9822 0.7445 0.3605 0.223 Uiso 0.272(4) 1 calc PR A 2
C6S C 0.395(2) 0.9166(15) 0.8870(7) 0.087(3) Uani 0.631(3) 1 d PDU B 1
H6S1 H 0.4239 0.9504 0.9058 0.130 Uiso 0.631(3) 1 calc PR B 1
H6S2 H 0.3870 0.8810 0.9068 0.130 Uiso 0.631(3) 1 calc PR B 1
H6S3 H 0.3395 0.9316 0.8714 0.130 Uiso 0.631(3) 1 calc PR B 1
C7S C 0.4452(3) 0.8964(3) 0.85166(18) 0.0691(12) Uani 0.631(3) 1 d PDU B 1
H7S1 H 0.4199 0.8582 0.8359 0.083 Uiso 0.631(3) 1 calc PR B 1
H7S2 H 0.5029 0.8859 0.8673 0.083 Uiso 0.631(3) 1 calc PR B 1
C8S C 0.4492(6) 0.9481(5) 0.8155(4) 0.077(2) Uani 0.631(3) 1 d PDU B 1
H8S1 H 0.4819 0.9320 0.7926 0.092 Uiso 0.631(3) 1 calc PR B 1
H8S2 H 0.3915 0.9564 0.7989 0.092 Uiso 0.631(3) 1 calc PR B 1
C9S C 0.4873(3) 1.0086(3) 0.83404(17) 0.0653(11) Uani 0.631(3) 1 d PDU B 1
H9S1 H 0.4507 1.0277 0.8538 0.078 Uiso 0.631(3) 1 calc PR B 1
H9S2 H 0.4893 1.0374 0.8080 0.078 Uiso 0.631(3) 1 calc PR B 1
C10S C 0.5747(4) 1.0014(3) 0.86179(19) 0.0759(14) Uani 0.631(3) 1 d PDU B 1
H10G H 0.5718 0.9800 0.8909 0.114 Uiso 0.631(3) 1 calc PR B 1
H10H H 0.6000 1.0428 0.8683 0.114 Uiso 0.631(3) 1 calc PR B 1
H10I H 0.6091 0.9768 0.8442 0.114 Uiso 0.631(3) 1 calc PR B 1
C6D C 0.384(4) 0.917(3) 0.8865(13) 0.087(3) Uani 0.369(3) 1 d PDU B 2
H6D1 H 0.4004 0.8728 0.8840 0.130 Uiso 0.369(3) 1 calc PR B 2
H6D2 H 0.3285 0.9186 0.8954 0.130 Uiso 0.369(3) 1 calc PR B 2
H6D3 H 0.4252 0.9377 0.9099 0.130 Uiso 0.369(3) 1 calc PR B 2
C7D C 0.3808(5) 0.9485(5) 0.8408(3) 0.0691(12) Uani 0.369(3) 1 d PDU B 2
H7D1 H 0.3752 0.9941 0.8450 0.083 Uiso 0.369(3) 1 calc PR B 2
H7D2 H 0.3303 0.9340 0.8193 0.083 Uiso 0.369(3) 1 calc PR B 2
C8D C 0.4571(10) 0.9362(10) 0.8196(7) 0.077(2) Uani 0.369(3) 1 d PDU B 2
H8D1 H 0.4666 0.8905 0.8190 0.092 Uiso 0.369(3) 1 calc PR B 2
H8D2 H 0.4460 0.9512 0.7873 0.092 Uiso 0.369(3) 1 calc PR B 2
C9D C 0.5349(6) 0.9669(4) 0.8445(3) 0.0653(11) Uani 0.369(3) 1 d PDU B 2
H9D1 H 0.5835 0.9531 0.8308 0.078 Uiso 0.369(3) 1 calc PR B 2
H9D2 H 0.5450 0.9537 0.8772 0.078 Uiso 0.369(3) 1 calc PR B 2
C10D C 0.5282(7) 1.0392(4) 0.8419(3) 0.0759(14) Uani 0.369(3) 1 d PDU B 2
H10J H 0.5212 1.0525 0.8096 0.114 Uiso 0.369(3) 1 calc PR B 2
H10K H 0.5795 1.0578 0.8594 0.114 Uiso 0.369(3) 1 calc PR B 2
H10L H 0.4797 1.0529 0.8549 0.114 Uiso 0.369(3) 1 calc PR B 2
C11S C 0.5732(8) 0.4859(6) 0.9306(4) 0.134(5) Uani 0.50 1 d PDU C -3
H11G H 0.5810 0.4543 0.9551 0.202 Uiso 0.50 1 calc PR C -3
H11H H 0.6275 0.5044 0.9282 0.202 Uiso 0.50 1 calc PR C -3
H11I H 0.5489 0.4662 0.9012 0.202 Uiso 0.50 1 calc PR C -3
C12S C 0.517(3) 0.5342(15) 0.9414(10) 0.153(4) Uani 0.50 1 d PDU C -3
H12G H 0.4733 0.5414 0.9139 0.183 Uiso 0.50 1 calc PR C -3
H12H H 0.5496 0.5735 0.9477 0.183 Uiso 0.50 1 calc PR C -3
C13S C 0.4747(7) 0.5207(9) 0.9818(5) 0.125(3) Uani 0.50 1 d PDU C -3
H13A H 0.4873 0.5580 1.0017 0.150 Uiso 0.50 1 calc PR C -3
H13B H 0.4141 0.5236 0.9687 0.150 Uiso 0.50 1 calc PR C -3
C14S C 0.4795(7) 0.4734(9) 1.0113(6) 0.125(3) Uani 0.50 1 d PDU C -3
H14C H 0.5345 0.4531 1.0114 0.150 Uiso 0.50 1 calc PR C -3
H14D H 0.4362 0.4428 0.9976 0.150 Uiso 0.50 1 calc PR C -3
C15S C 0.471(3) 0.4802(15) 1.0609(8) 0.153(4) Uani 0.50 1 d PDU C -3
H15C H 0.4173 0.5004 1.0628 0.229 Uiso 0.50 1 calc PR C -3
H15D H 0.5172 0.5059 1.0771 0.229 Uiso 0.50 1 calc PR C -3
H15E H 0.4728 0.4388 1.0754 0.229 Uiso 0.50 1 calc PR C -3


_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
Fe1A N7A 1.8363(16) . ?
Fe1A C25A 1.9406(18) . ?
Fe1A C1A 1.9584(19) . ?
Fe1A C13A 1.9723(18) . ?
Fe1A P1A 2.1735(6) . ?
Fe1A H1A 1.50(2) . ?
P1A C37A 1.830(2) . ?
P1A C36A 1.863(2) . ?
P1A H1PA 1.34(2) . ?
N1A C1A 1.368(2) . ?
N1A C2A 1.390(2) . ?
N1A B1A 1.570(2) . ?
N2A C1A 1.373(2) . ?
N2A C3A 1.387(3) . ?
N2A C4A 1.441(2) . ?
N3A C13A 1.363(2) . ?
N3A C14A 1.385(2) . ?
N3A B1A 1.556(2) . ?
N4A C13A 1.374(2) . ?
N4A C15A 1.389(2) . ?
N4A C16A 1.440(2) . ?
N5A C25A 1.363(2) . ?
N5A C26A 1.388(2) . ?
N5A B1A 1.565(3) . ?
N6A C25A 1.381(2) . ?
N6A C27A 1.396(2) . ?
N6A C28A 1.433(2) . ?
N7A N8A 1.105(2) . ?
B1A C43A 1.612(3) . ?
C2A C3A 1.339(3) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
C4A C9A 1.383(3) . ?
C4A C5A 1.391(3) . ?
C5A C6A 1.397(3) . ?
C5A C10A 1.499(4) . ?
C6A C7A 1.380(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.370(4) . ?
C7A C11A 1.516(3) . ?
C8A C9A 1.391(3) . ?
C8A H8A 0.9500 . ?
C9A C12A 1.499(4) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C14A C15A 1.346(3) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.392(3) . ?
C16A C21A 1.393(3) . ?
C17A C18A 1.392(3) . ?
C17A C22A 1.509(3) . ?
C18A C19A 1.389(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.381(3) . ?
C19A C23A 1.513(3) . ?
C20A C21A 1.393(3) . ?
C20A H20A 0.9500 . ?
C21A C24A 1.505(3) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C26A C27A 1.336(3) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C28A C33A 1.390(3) . ?
C28A C29A 1.402(3) . ?
C29A C30A 1.387(3) . ?
C29A C34A 1.503(3) . ?
C30A C31A 1.378(4) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.393(4) . ?
C31A C35A 1.519(3) . ?
C32A C33A 1.396(3) . ?
C32A H32A 0.9500 . ?
C33A C36A 1.496(3) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.378(4) . ?
C37A C42A 1.391(4) . ?
C38A C39A 1.395(3) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.375(6) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.347(6) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.401(5) . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
C43A C44A 1.400(3) . ?
C43A C48A 1.401(3) . ?
C44A C45A 1.392(3) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.386(3) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.381(3) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.390(3) . ?
C47A H47A 0.9500 . ?
C48A H48A 0.9500 . ?
Fe1B N7B 1.8246(18) . ?
Fe1B C25B 1.932(2) . ?
Fe1B C13B 1.9619(19) . ?
Fe1B C1B 1.976(2) . ?
Fe1B P1B 2.1763(5) . ?
Fe1B H1B 1.48(2) . ?
P1B C37B 1.831(2) . ?
P1B C36B 1.855(2) . ?
P1B H1PB 1.31(2) . ?
N1B C1B 1.361(2) . ?
N1B C2B 1.384(3) . ?
N1B B1B 1.552(3) . ?
N2B C1B 1.374(2) . ?
N2B C3B 1.390(3) . ?
N2B C4B 1.438(3) . ?
N3B C13B 1.366(2) . ?
N3B C14B 1.389(2) . ?
N3B B1B 1.564(3) . ?
N4B C13B 1.371(2) . ?
N4B C15B 1.392(3) . ?
N4B C16B 1.436(3) . ?
N5B C25B 1.369(2) . ?
N5B C26B 1.386(3) . ?
N5B B1B 1.566(3) . ?
N6B C25B 1.379(2) . ?
N6B C27B 1.395(3) . ?
N6B C28B 1.437(2) . ?
N7B N8B 1.110(2) . ?
B1B C43B 1.612(3) . ?
C2B C3B 1.340(3) . ?
C2B H2B 0.9500 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.388(3) . ?
C4B C9B 1.397(3) . ?
C5B C6B 1.394(3) . ?
C5B C10B 1.511(3) . ?
C6B C7B 1.382(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.386(4) . ?
C7B C11B 1.514(4) . ?
C8B C9B 1.393(3) . ?
C8B H8B 0.9500 . ?
C9B C12B 1.503(3) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C14B C15B 1.345(3) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.392(3) . ?
C16B C21B 1.392(3) . ?
C17B C18B 1.394(3) . ?
C17B C22B 1.501(3) . ?
C18B C19B 1.387(4) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.379(4) . ?
C19B C23B 1.523(4) . ?
C20B C21B 1.391(3) . ?
C20B H20B 0.9500 . ?
C21B C24B 1.498(3) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C26B C27B 1.336(3) . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?
C28B C33B 1.395(3) . ?
C28B C29B 1.402(3) . ?
C29B C30B 1.389(3) . ?
C29B C34B 1.511(3) . ?
C30B C31B 1.387(3) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.384(3) . ?
C31B C35B 1.506(3) . ?
C32B C33B 1.392(3) . ?
C32B H32B 0.9500 . ?
C33B C36B 1.498(3) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C42B 1.387(3) . ?
C37B C38B 1.390(3) . ?
C38B C39B 1.393(3) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.371(4) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.368(4) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.398(4) . ?
C41B H41B 0.9500 . ?
C42B H42B 0.9500 . ?
C43B C48B 1.388(3) . ?
C43B C44B 1.388(3) . ?
C44B C45B 1.385(4) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.359(6) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.349(6) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.396(4) . ?
C47B H47B 0.9500 . ?
C48B H48B 0.9500 . ?
C1S C2S 1.523(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.486(7) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.597(8) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.463(8) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C1D C2D 1.486(15) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D C3D 1.553(13) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D C4D 1.537(14) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D C5D 1.448(14) . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
C5D H5D1 0.9800 . ?
C5D H5D2 0.9800 . ?
C5D H5D3 0.9800 . ?
C6S C7S 1.500(14) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C7S C8S 1.546(11) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S C9S 1.493(9) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S C10S 1.511(7) . ?
C9S H9S1 0.9900 . ?
C9S H9S2 0.9900 . ?
C10S H10G 0.9800 . ?
C10S H10H 0.9800 . ?
C10S H10I 0.9800 . ?
C6D C7D 1.501(16) . ?
C6D H6D1 0.9800 . ?
C6D H6D2 0.9800 . ?
C6D H6D3 0.9800 . ?
C7D C8D 1.505(14) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D C9D 1.492(13) . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
C9D C10D 1.550(11) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
C11S C12S 1.447(15) . ?
C11S H11G 0.9800 . ?
C11S H11H 0.9800 . ?
C11S H11I 0.9800 . ?
C12S C13S 1.505(14) . ?
C12S H12G 0.9900 . ?
C12S H12H 0.9900 . ?
C13S C14S 1.328(9) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C14S C15S 1.501(15) . ?
C14S H14C 0.9900 . ?
C14S H14D 0.9900 . ?
C15S H15C 0.9800 . ?
C15S H15D 0.9800 . ?
C15S H15E 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
N7A Fe1A C25A 171.38(8) . . ?
N7A Fe1A C1A 93.71(7) . . ?
C25A Fe1A C1A 83.44(8) . . ?
N7A Fe1A C13A 98.52(7) . . ?
C25A Fe1A C13A 89.52(7) . . ?
C1A Fe1A C13A 87.91(8) . . ?
N7A Fe1A P1A 88.68(5) . . ?
C25A Fe1A P1A 92.74(6) . . ?
C1A Fe1A P1A 169.71(6) . . ?
C13A Fe1A P1A 101.65(6) . . ?
N7A Fe1A H1A 88.3(9) . . ?
C25A Fe1A H1A 83.7(9) . . ?
C1A Fe1A H1A 91.1(8) . . ?
C13A Fe1A H1A 173.2(9) . . ?
P1A Fe1A H1A 78.9(8) . . ?
C37A P1A C36A 102.32(10) . . ?
C37A P1A Fe1A 115.78(8) . . ?
C36A P1A Fe1A 118.11(7) . . ?
C37A P1A H1PA 94.6(10) . . ?
C36A P1A H1PA 96.7(10) . . ?
Fe1A P1A H1PA 124.7(10) . . ?
C1A N1A C2A 109.83(15) . . ?
C1A N1A B1A 117.74(15) . . ?
C2A N1A B1A 131.99(15) . . ?
C1A N2A C3A 111.04(16) . . ?
C1A N2A C4A 125.47(16) . . ?
C3A N2A C4A 123.18(16) . . ?
C13A N3A C14A 110.80(15) . . ?
C13A N3A B1A 121.25(15) . . ?
C14A N3A B1A 127.94(15) . . ?
C13A N4A C15A 111.22(15) . . ?
C13A N4A C16A 125.56(15) . . ?
C15A N4A C16A 123.21(15) . . ?
C25A N5A C26A 110.57(15) . . ?
C25A N5A B1A 117.20(15) . . ?
C26A N5A B1A 129.80(15) . . ?
C25A N6A C27A 110.21(16) . . ?
C25A N6A C28A 126.43(16) . . ?
C27A N6A C28A 122.12(16) . . ?
N8A N7A Fe1A 175.30(17) . . ?
N3A B1A N5A 105.11(14) . . ?
N3A B1A N1A 107.08(14) . . ?
N5A B1A N1A 102.72(14) . . ?
N3A B1A C43A 109.51(15) . . ?
N5A B1A C43A 114.81(15) . . ?
N1A B1A C43A 116.70(15) . . ?
N1A C1A N2A 104.40(16) . . ?
N1A C1A Fe1A 122.76(13) . . ?
N2A C1A Fe1A 132.21(14) . . ?
C3A C2A N1A 108.28(17) . . ?
C3A C2A H2A 125.9 . . ?
N1A C2A H2A 125.9 . . ?
C2A C3A N2A 106.34(17) . . ?
C2A C3A H3A 126.8 . . ?
N2A C3A H3A 126.8 . . ?
C9A C4A C5A 122.3(2) . . ?
C9A C4A N2A 119.8(2) . . ?
C5A C4A N2A 117.9(2) . . ?
C4A C5A C6A 117.2(2) . . ?
C4A C5A C10A 121.1(2) . . ?
C6A C5A C10A 121.7(2) . . ?
C7A C6A C5A 121.8(3) . . ?
C7A C6A H6A 119.1 . . ?
C5A C6A H6A 119.1 . . ?
C8A C7A C6A 118.8(2) . . ?
C8A C7A C11A 120.7(3) . . ?
C6A C7A C11A 120.5(3) . . ?
C7A C8A C9A 122.0(3) . . ?
C7A C8A H8A 119.0 . . ?
C9A C8A H8A 119.0 . . ?
C4A C9A C8A 117.8(2) . . ?
C4A C9A C12A 121.0(2) . . ?
C8A C9A C12A 121.2(2) . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7A C11A H11A 109.5 . . ?
C7A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C7A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C9A C12A H12A 109.5 . . ?
C9A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C9A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N3A C13A N4A 103.99(15) . . ?
N3A C13A Fe1A 119.75(13) . . ?
N4A C13A Fe1A 136.26(13) . . ?
C15A C14A N3A 107.80(16) . . ?
C15A C14A H14A 126.1 . . ?
N3A C14A H14A 126.1 . . ?
C14A C15A N4A 106.19(17) . . ?
C14A C15A H15A 126.9 . . ?
N4A C15A H15A 126.9 . . ?
C17A C16A C21A 121.59(17) . . ?
C17A C16A N4A 119.21(17) . . ?
C21A C16A N4A 119.14(18) . . ?
C16A C17A C18A 118.26(19) . . ?
C16A C17A C22A 121.43(18) . . ?
C18A C17A C22A 120.3(2) . . ?
C19A C18A C17A 121.7(2) . . ?
C19A C18A H18A 119.2 . . ?
C17A C18A H18A 119.2 . . ?
C20A C19A C18A 118.26(19) . . ?
C20A C19A C23A 121.1(2) . . ?
C18A C19A C23A 120.6(2) . . ?
C19A C20A C21A 122.24(19) . . ?
C19A C20A H20A 118.9 . . ?
C21A C20A H20A 118.9 . . ?
C16A C21A C20A 117.82(19) . . ?
C16A C21A C24A 121.23(18) . . ?
C20A C21A C24A 120.88(19) . . ?
C17A C22A H22A 109.5 . . ?
C17A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C17A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19A C23A H23A 109.5 . . ?
C19A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C19A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N5A C25A N6A 104.42(15) . . ?
N5A C25A Fe1A 123.66(13) . . ?
N6A C25A Fe1A 131.57(13) . . ?
C27A C26A N5A 107.93(17) . . ?
C27A C26A H26A 126.0 . . ?
N5A C26A H26A 126.0 . . ?
C26A C27A N6A 106.85(17) . . ?
C26A C27A H27A 126.6 . . ?
N6A C27A H27A 126.6 . . ?
C33A C28A C29A 121.59(19) . . ?
C33A C28A N6A 119.94(18) . . ?
C29A C28A N6A 118.46(19) . . ?
C30A C29A C28A 117.8(2) . . ?
C30A C29A C34A 119.7(2) . . ?
C28A C29A C34A 122.5(2) . . ?
C31A C30A C29A 122.4(2) . . ?
C31A C30A H30A 118.8 . . ?
C29A C30A H30A 118.8 . . ?
C30A C31A C32A 118.5(2) . . ?
C30A C31A C35A 121.2(3) . . ?
C32A C31A C35A 120.3(3) . . ?
C31A C32A C33A 121.4(2) . . ?
C31A C32A H32A 119.3 . . ?
C33A C32A H32A 119.3 . . ?
C28A C33A C32A 118.2(2) . . ?
C28A C33A C36A 120.30(18) . . ?
C32A C33A C36A 121.3(2) . . ?
C29A C34A H34A 109.5 . . ?
C29A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C29A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C31A C35A H35A 109.5 . . ?
C31A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C31A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33A C36A P1A 110.60(14) . . ?
C33A C36A H36A 109.5 . . ?
P1A C36A H36A 109.5 . . ?
C33A C36A H36B 109.5 . . ?
P1A C36A H36B 109.5 . . ?
H36A C36A H36B 108.1 . . ?
C38A C37A C42A 118.9(2) . . ?
C38A C37A P1A 120.77(19) . . ?
C42A C37A P1A 120.2(2) . . ?
C37A C38A C39A 120.5(3) . . ?
C37A C38A H38A 119.7 . . ?
C39A C38A H38A 119.7 . . ?
C40A C39A C38A 119.9(4) . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C41A C40A C39A 120.1(3) . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C42A 121.1(4) . . ?
C40A C41A H41A 119.5 . . ?
C42A C41A H41A 119.5 . . ?
C37A C42A C41A 119.4(4) . . ?
C37A C42A H42A 120.3 . . ?
C41A C42A H42A 120.3 . . ?
C44A C43A C48A 115.71(17) . . ?
C44A C43A B1A 124.79(16) . . ?
C48A C43A B1A 119.00(16) . . ?
C45A C44A C43A 122.37(18) . . ?
C45A C44A H44A 118.8 . . ?
C43A C44A H44A 118.8 . . ?
C46A C45A C44A 120.25(19) . . ?
C46A C45A H45A 119.9 . . ?
C44A C45A H45A 119.9 . . ?
C47A C46A C45A 118.80(18) . . ?
C47A C46A H46A 120.6 . . ?
C45A C46A H46A 120.6 . . ?
C46A C47A C48A 120.49(19) . . ?
C46A C47A H47A 119.8 . . ?
C48A C47A H47A 119.8 . . ?
C47A C48A C43A 122.31(19) . . ?
C47A C48A H48A 118.8 . . ?
C43A C48A H48A 118.8 . . ?
N7B Fe1B C25B 172.74(8) . . ?
N7B Fe1B C13B 93.14(8) . . ?
C25B Fe1B C13B 83.15(8) . . ?
N7B Fe1B C1B 96.41(8) . . ?
C25B Fe1B C1B 89.75(8) . . ?
C13B Fe1B C1B 88.45(8) . . ?
N7B Fe1B P1B 88.87(5) . . ?
C25B Fe1B P1B 93.57(6) . . ?
C13B Fe1B P1B 168.61(6) . . ?
C1B Fe1B P1B 102.48(6) . . ?
N7B Fe1B H1B 88.7(8) . . ?
C25B Fe1B H1B 84.9(8) . . ?
C13B Fe1B H1B 88.3(7) . . ?
C1B Fe1B H1B 174.1(8) . . ?
P1B Fe1B H1B 80.6(7) . . ?
C37B P1B C36B 104.44(9) . . ?
C37B P1B Fe1B 115.08(7) . . ?
C36B P1B Fe1B 117.75(7) . . ?
C37B P1B H1PB 95.0(10) . . ?
C36B P1B H1PB 96.6(10) . . ?
Fe1B P1B H1PB 123.9(10) . . ?
C1B N1B C2B 111.25(17) . . ?
C1B N1B B1B 120.73(16) . . ?
C2B N1B B1B 128.00(17) . . ?
C1B N2B C3B 111.05(17) . . ?
C1B N2B C4B 127.34(17) . . ?
C3B N2B C4B 121.34(17) . . ?
C13B N3B C14B 109.97(16) . . ?
C13B N3B B1B 117.44(15) . . ?
C14B N3B B1B 132.22(17) . . ?
C13B N4B C15B 110.76(17) . . ?
C13B N4B C16B 125.48(16) . . ?
C15B N4B C16B 123.73(17) . . ?
C25B N5B C26B 110.36(16) . . ?
C25B N5B B1B 117.79(16) . . ?
C26B N5B B1B 129.74(16) . . ?
C25B N6B C27B 110.43(16) . . ?
C25B N6B C28B 127.26(16) . . ?
C27B N6B C28B 121.40(16) . . ?
N8B N7B Fe1B 176.61(19) . . ?
N1B B1B N3B 106.89(16) . . ?
N1B B1B N5B 105.62(15) . . ?
N3B B1B N5B 103.07(16) . . ?
N1B B1B C43B 109.19(17) . . ?
N3B B1B C43B 116.65(17) . . ?
N5B B1B C43B 114.59(17) . . ?
N1B C1B N2B 103.70(16) . . ?
N1B C1B Fe1B 119.92(14) . . ?
N2B C1B Fe1B 136.36(14) . . ?
C3B C2B N1B 107.43(18) . . ?
C3B C2B H2B 126.3 . . ?
N1B C2B H2B 126.3 . . ?
C2B C3B N2B 106.57(19) . . ?
C2B C3B H3B 126.7 . . ?
N2B C3B H3B 126.7 . . ?
C5B C4B C9B 121.9(2) . . ?
C5B C4B N2B 119.99(18) . . ?
C9B C4B N2B 117.91(19) . . ?
C4B C5B C6B 117.9(2) . . ?
C4B C5B C10B 121.8(2) . . ?
C6B C5B C10B 120.2(2) . . ?
C7B C6B C5B 121.9(2) . . ?
C7B C6B H6B 119.0 . . ?
C5B C6B H6B 119.0 . . ?
C6B C7B C8B 118.6(2) . . ?
C6B C7B C11B 120.6(3) . . ?
C8B C7B C11B 120.9(3) . . ?
C7B C8B C9B 121.8(2) . . ?
C7B C8B H8B 119.1 . . ?
C9B C8B H8B 119.1 . . ?
C8B C9B C4B 117.8(2) . . ?
C8B C9B C12B 121.2(2) . . ?
C4B C9B C12B 121.0(2) . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C7B C11B H11D 109.5 . . ?
C7B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C7B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9B C12B H12D 109.5 . . ?
C9B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N3B C13B N4B 104.80(16) . . ?
N3B C13B Fe1B 122.88(14) . . ?
N4B C13B Fe1B 131.98(14) . . ?
C15B C14B N3B 108.10(18) . . ?
C15B C14B H14B 126.0 . . ?
N3B C14B H14B 126.0 . . ?
C14B C15B N4B 106.33(18) . . ?
C14B C15B H15B 126.8 . . ?
N4B C15B H15B 126.8 . . ?
C17B C16B C21B 121.8(2) . . ?
C17B C16B N4B 118.78(19) . . ?
C21B C16B N4B 119.45(19) . . ?
C16B C17B C18B 117.9(2) . . ?
C16B C17B C22B 121.0(2) . . ?
C18B C17B C22B 121.0(2) . . ?
C19B C18B C17B 121.7(2) . . ?
C19B C18B H18B 119.2 . . ?
C17B C18B H18B 119.2 . . ?
C20B C19B C18B 118.6(2) . . ?
C20B C19B C23B 121.2(3) . . ?
C18B C19B C23B 120.3(3) . . ?
C19B C20B C21B 121.9(2) . . ?
C19B C20B H20B 119.0 . . ?
C21B C20B H20B 119.0 . . ?
C20B C21B C16B 118.0(2) . . ?
C20B C21B C24B 120.6(2) . . ?
C16B C21B C24B 121.4(2) . . ?
C17B C22B H22D 109.5 . . ?
C17B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C17B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C19B C23B H23D 109.5 . . ?
C19B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C19B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N5B C25B N6B 104.29(16) . . ?
N5B C25B Fe1B 122.73(14) . . ?
N6B C25B Fe1B 132.72(14) . . ?
C27B C26B N5B 108.11(18) . . ?
C27B C26B H26B 125.9 . . ?
N5B C26B H26B 125.9 . . ?
C26B C27B N6B 106.77(18) . . ?
C26B C27B H27B 126.6 . . ?
N6B C27B H27B 126.6 . . ?
C33B C28B C29B 120.86(17) . . ?
C33B C28B N6B 120.32(17) . . ?
C29B C28B N6B 118.77(17) . . ?
C30B C29B C28B 118.22(18) . . ?
C30B C29B C34B 119.26(19) . . ?
C28B C29B C34B 122.49(18) . . ?
C31B C30B C29B 122.23(19) . . ?
C31B C30B H30B 118.9 . . ?
C29B C30B H30B 118.9 . . ?
C32B C31B C30B 118.06(18) . . ?
C32B C31B C35B 121.12(19) . . ?
C30B C31B C35B 120.8(2) . . ?
C31B C32B C33B 122.01(18) . . ?
C31B C32B H32B 119.0 . . ?
C33B C32B H32B 119.0 . . ?
C32B C33B C28B 118.55(18) . . ?
C32B C33B C36B 120.87(17) . . ?
C28B C33B C36B 120.55(17) . . ?
C29B C34B H34D 109.5 . . ?
C29B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C29B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C31B C35B H35D 109.5 . . ?
C31B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C31B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33B C36B P1B 111.85(13) . . ?
C33B C36B H36C 109.2 . . ?
P1B C36B H36C 109.2 . . ?
C33B C36B H36D 109.2 . . ?
P1B C36B H36D 109.2 . . ?
H36C C36B H36D 107.9 . . ?
C42B C37B C38B 118.5(2) . . ?
C42B C37B P1B 120.27(18) . . ?
C38B C37B P1B 121.07(17) . . ?
C37B C38B C39B 120.6(2) . . ?
C37B C38B H38B 119.7 . . ?
C39B C38B H38B 119.7 . . ?
C40B C39B C38B 120.2(3) . . ?
C40B C39B H39B 119.9 . . ?
C38B C39B H39B 119.9 . . ?
C41B C40B C39B 120.0(2) . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C41B C42B 120.3(3) . . ?
C40B C41B H41B 119.8 . . ?
C42B C41B H41B 119.8 . . ?
C37B C42B C41B 120.4(3) . . ?
C37B C42B H42B 119.8 . . ?
C41B C42B H42B 119.8 . . ?
C48B C43B C44B 115.6(2) . . ?
C48B C43B B1B 123.4(2) . . ?
C44B C43B B1B 120.5(2) . . ?
C45B C44B C43B 122.9(3) . . ?
C45B C44B H44B 118.5 . . ?
C43B C44B H44B 118.5 . . ?
C46B C45B C44B 119.7(3) . . ?
C46B C45B H45B 120.2 . . ?
C44B C45B H45B 120.2 . . ?
C47B C46B C45B 119.5(3) . . ?
C47B C46B H46B 120.3 . . ?
C45B C46B H46B 120.3 . . ?
C46B C47B C48B 121.2(3) . . ?
C46B C47B H47B 119.4 . . ?
C48B C47B H47B 119.4 . . ?
C43B C48B C47B 121.0(3) . . ?
C43B C48B H48B 119.5 . . ?
C47B C48B H48B 119.5 . . ?
C3S C2S C1S 111.6(6) . . ?
C3S C2S H2S1 109.3 . . ?
C1S C2S H2S1 109.3 . . ?
C3S C2S H2S2 109.3 . . ?
C1S C2S H2S2 109.3 . . ?
H2S1 C2S H2S2 108.0 . . ?
C2S C3S C4S 114.0(6) . . ?
C2S C3S H3S1 108.8 . . ?
C4S C3S H3S1 108.8 . . ?
C2S C3S H3S2 108.8 . . ?
C4S C3S H3S2 108.8 . . ?
H3S1 C3S H3S2 107.7 . . ?
C5S C4S C3S 111.6(6) . . ?
C5S C4S H4S1 109.3 . . ?
C3S C4S H4S1 109.3 . . ?
C5S C4S H4S2 109.3 . . ?
C3S C4S H4S2 109.3 . . ?
H4S1 C4S H4S2 108.0 . . ?
C2D C1D H1D1 109.5 . . ?
C2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
C2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C1D C2D C3D 115.4(16) . . ?
C1D C2D H2D1 108.4 . . ?
C3D C2D H2D1 108.4 . . ?
C1D C2D H2D2 108.4 . . ?
C3D C2D H2D2 108.4 . . ?
H2D1 C2D H2D2 107.5 . . ?
C4D C3D C2D 102.9(12) . . ?
C4D C3D H3D1 111.2 . . ?
C2D C3D H3D1 111.2 . . ?
C4D C3D H3D2 111.2 . . ?
C2D C3D H3D2 111.2 . . ?
H3D1 C3D H3D2 109.1 . . ?
C5D C4D C3D 110.0(16) . . ?
C5D C4D H4D1 109.7 . . ?
C3D C4D H4D1 109.7 . . ?
C5D C4D H4D2 109.7 . . ?
C3D C4D H4D2 109.7 . . ?
H4D1 C4D H4D2 108.2 . . ?
C4D C5D H5D1 109.5 . . ?
C4D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
C4D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
C6S C7S C8S 111.7(10) . . ?
C6S C7S H7S1 109.3 . . ?
C8S C7S H7S1 109.3 . . ?
C6S C7S H7S2 109.3 . . ?
C8S C7S H7S2 109.3 . . ?
H7S1 C7S H7S2 107.9 . . ?
C9S C8S C7S 115.5(7) . . ?
C9S C8S H8S1 108.4 . . ?
C7S C8S H8S1 108.4 . . ?
C9S C8S H8S2 108.4 . . ?
C7S C8S H8S2 108.4 . . ?
H8S1 C8S H8S2 107.5 . . ?
C8S C9S C10S 113.3(6) . . ?
C8S C9S H9S1 108.9 . . ?
C10S C9S H9S1 108.9 . . ?
C8S C9S H9S2 108.9 . . ?
C10S C9S H9S2 108.9 . . ?
H9S1 C9S H9S2 107.7 . . ?
C7D C6D H6D1 109.5 . . ?
C7D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
C7D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
C6D C7D C8D 113.3(17) . . ?
C6D C7D H7D1 108.9 . . ?
C8D C7D H7D1 108.9 . . ?
C6D C7D H7D2 108.9 . . ?
C8D C7D H7D2 108.9 . . ?
H7D1 C7D H7D2 107.7 . . ?
C9D C8D C7D 113.8(12) . . ?
C9D C8D H8D1 108.8 . . ?
C7D C8D H8D1 108.8 . . ?
C9D C8D H8D2 108.8 . . ?
C7D C8D H8D2 108.8 . . ?
H8D1 C8D H8D2 107.7 . . ?
C8D C9D C10D 111.6(11) . . ?
C8D C9D H9D1 109.3 . . ?
C10D C9D H9D1 109.3 . . ?
C8D C9D H9D2 109.3 . . ?
C10D C9D H9D2 109.3 . . ?
H9D1 C9D H9D2 108.0 . . ?
C9D C10D H10J 109.5 . . ?
C9D C10D H10K 109.5 . . ?
H10J C10D H10K 109.5 . . ?
C9D C10D H10L 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
C11S C12S C13S 115.5(15) . . ?
C11S C12S H12G 108.4 . . ?
C13S C12S H12G 108.4 . . ?
C11S C12S H12H 108.4 . . ?
C13S C12S H12H 108.4 . . ?
H12G C12S H12H 107.5 . . ?
C14S C13S C12S 133.1(13) . . ?
C14S C13S H13A 103.9 . . ?
C12S C13S H13A 103.9 . . ?
C14S C13S H13B 103.9 . . ?
C12S C13S H13B 103.9 . . ?
H13A C13S H13B 105.4 . . ?
C13S C14S C15S 124.1(14) . . ?
C13S C14S H14C 106.3 . . ?
C15S C14S H14C 106.3 . . ?
C13S C14S H14D 106.3 . . ?
C15S C14S H14D 106.3 . . ?
H14C C14S H14D 106.4 . . ?

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
N7A Fe1A P1A C37A 33.59(10) . . . . ?
C25A Fe1A P1A C37A -137.90(10) . . . . ?
C1A Fe1A P1A C37A -70.0(3) . . . . ?
C13A Fe1A P1A C37A 132.02(10) . . . . ?
N7A Fe1A P1A C36A 155.37(9) . . . . ?
C25A Fe1A P1A C36A -16.12(10) . . . . ?
C1A Fe1A P1A C36A 51.8(3) . . . . ?
C13A Fe1A P1A C36A -106.20(9) . . . . ?
C25A Fe1A N7A N8A 55(2) . . . . ?
C1A Fe1A N7A N8A 126(2) . . . . ?
C13A Fe1A N7A N8A -146(2) . . . . ?
P1A Fe1A N7A N8A -44(2) . . . . ?
C13A N3A B1A N5A -54.8(2) . . . . ?
C14A N3A B1A N5A 123.68(18) . . . . ?
C13A N3A B1A N1A 54.0(2) . . . . ?
C14A N3A B1A N1A -127.56(18) . . . . ?
C13A N3A B1A C43A -178.61(15) . . . . ?
C14A N3A B1A C43A -0.2(2) . . . . ?
C25A N5A B1A N3A 59.64(19) . . . . ?
C26A N5A B1A N3A -139.94(18) . . . . ?
C25A N5A B1A N1A -52.25(19) . . . . ?
C26A N5A B1A N1A 108.2(2) . . . . ?
C25A N5A B1A C43A -179.98(15) . . . . ?
C26A N5A B1A C43A -19.6(3) . . . . ?
C1A N1A B1A N3A -50.4(2) . . . . ?
C2A N1A B1A N3A 138.09(19) . . . . ?
C1A N1A B1A N5A 60.06(19) . . . . ?
C2A N1A B1A N5A -111.5(2) . . . . ?
C1A N1A B1A C43A -173.42(16) . . . . ?
C2A N1A B1A C43A 15.0(3) . . . . ?
C2A N1A C1A N2A -3.4(2) . . . . ?
B1A N1A C1A N2A -176.78(15) . . . . ?
C2A N1A C1A Fe1A 168.43(14) . . . . ?
B1A N1A C1A Fe1A -4.9(2) . . . . ?
C3A N2A C1A N1A 2.4(2) . . . . ?
C4A N2A C1A N1A -171.39(19) . . . . ?
C3A N2A C1A Fe1A -168.38(16) . . . . ?
C4A N2A C1A Fe1A 17.8(3) . . . . ?
N7A Fe1A C1A N1A 144.64(16) . . . . ?
C25A Fe1A C1A N1A -43.53(16) . . . . ?
C13A Fe1A C1A N1A 46.23(16) . . . . ?
P1A Fe1A C1A N1A -112.2(3) . . . . ?
N7A Fe1A C1A N2A -46.01(19) . . . . ?
C25A Fe1A C1A N2A 125.8(2) . . . . ?
C13A Fe1A C1A N2A -144.43(19) . . . . ?
P1A Fe1A C1A N2A 57.1(4) . . . . ?
C1A N1A C2A C3A 3.3(2) . . . . ?
B1A N1A C2A C3A 175.41(19) . . . . ?
N1A C2A C3A N2A -1.7(2) . . . . ?
C1A N2A C3A C2A -0.4(2) . . . . ?
C4A N2A C3A C2A 173.5(2) . . . . ?
C1A N2A C4A C9A -89.5(3) . . . . ?
C3A N2A C4A C9A 97.5(3) . . . . ?
C1A N2A C4A C5A 91.3(3) . . . . ?
C3A N2A C4A C5A -81.8(3) . . . . ?
C9A C4A C5A C6A 1.9(3) . . . . ?
N2A C4A C5A C6A -178.83(19) . . . . ?
C9A C4A C5A C10A -179.9(2) . . . . ?
N2A C4A C5A C10A -0.6(3) . . . . ?
C4A C5A C6A C7A 1.0(4) . . . . ?
C10A C5A C6A C7A -177.2(2) . . . . ?
C5A C6A C7A C8A -3.0(4) . . . . ?
C5A C6A C7A C11A 175.5(3) . . . . ?
C6A C7A C8A C9A 2.1(4) . . . . ?
C11A C7A C8A C9A -176.4(3) . . . . ?
C5A C4A C9A C8A -2.7(3) . . . . ?
N2A C4A C9A C8A 178.0(2) . . . . ?
C5A C4A C9A C12A 177.3(2) . . . . ?
N2A C4A C9A C12A -1.9(3) . . . . ?
C7A C8A C9A C4A 0.7(4) . . . . ?
C7A C8A C9A C12A -179.4(3) . . . . ?
C14A N3A C13A N4A 0.8(2) . . . . ?
B1A N3A C13A N4A 179.51(15) . . . . ?
C14A N3A C13A Fe1A -178.97(12) . . . . ?
B1A N3A C13A Fe1A -0.3(2) . . . . ?
C15A N4A C13A N3A -0.4(2) . . . . ?
C16A N4A C13A N3A 178.46(17) . . . . ?
C15A N4A C13A Fe1A 179.27(16) . . . . ?
C16A N4A C13A Fe1A -1.8(3) . . . . ?
N7A Fe1A C13A N3A -136.24(14) . . . . ?
C25A Fe1A C13A N3A 40.65(15) . . . . ?
C1A Fe1A C13A N3A -42.81(15) . . . . ?
P1A Fe1A C13A N3A 133.35(13) . . . . ?
N7A Fe1A C13A N4A 44.1(2) . . . . ?
C25A Fe1A C13A N4A -139.0(2) . . . . ?
C1A Fe1A C13A N4A 137.5(2) . . . . ?
P1A Fe1A C13A N4A -46.3(2) . . . . ?
C13A N3A C14A C15A -0.9(2) . . . . ?
B1A N3A C14A C15A -179.48(17) . . . . ?
N3A C14A C15A N4A 0.6(2) . . . . ?
C13A N4A C15A C14A -0.1(2) . . . . ?
C16A N4A C15A C14A -179.01(18) . . . . ?
C13A N4A C16A C17A 99.9(2) . . . . ?
C15A N4A C16A C17A -81.3(2) . . . . ?
C13A N4A C16A C21A -82.8(2) . . . . ?
C15A N4A C16A C21A 96.0(2) . . . . ?
C21A C16A C17A C18A 3.9(3) . . . . ?
N4A C16A C17A C18A -178.87(18) . . . . ?
C21A C16A C17A C22A -175.6(2) . . . . ?
N4A C16A C17A C22A 1.6(3) . . . . ?
C16A C17A C18A C19A -0.6(3) . . . . ?
C22A C17A C18A C19A 178.9(2) . . . . ?
C17A C18A C19A C20A -1.6(3) . . . . ?
C17A C18A C19A C23A 178.7(2) . . . . ?
C18A C19A C20A C21A 0.7(3) . . . . ?
C23A C19A C20A C21A -179.7(2) . . . . ?
C17A C16A C21A C20A -4.7(3) . . . . ?
N4A C16A C21A C20A 178.02(18) . . . . ?
C17A C16A C21A C24A 172.4(2) . . . . ?
N4A C16A C21A C24A -4.8(3) . . . . ?
C19A C20A C21A C16A 2.4(3) . . . . ?
C19A C20A C21A C24A -174.7(2) . . . . ?
C26A N5A C25A N6A 0.4(2) . . . . ?
B1A N5A C25A N6A 164.43(15) . . . . ?
C26A N5A C25A Fe1A -173.50(13) . . . . ?
B1A N5A C25A Fe1A -9.5(2) . . . . ?
C27A N6A C25A N5A 0.4(2) . . . . ?
C28A N6A C25A N5A -166.99(18) . . . . ?
C27A N6A C25A Fe1A 173.66(15) . . . . ?
C28A N6A C25A Fe1A 6.2(3) . . . . ?
N7A Fe1A C25A N5A 122.9(5) . . . . ?
C1A Fe1A C25A N5A 51.86(16) . . . . ?
C13A Fe1A C25A N5A -36.09(16) . . . . ?
P1A Fe1A C25A N5A -137.73(15) . . . . ?
N7A Fe1A C25A N6A -49.1(6) . . . . ?
C1A Fe1A C25A N6A -120.23(19) . . . . ?
C13A Fe1A C25A N6A 151.81(18) . . . . ?
P1A Fe1A C25A N6A 50.17(18) . . . . ?
C25A N5A C26A C27A -1.1(2) . . . . ?
B1A N5A C26A C27A -162.56(18) . . . . ?
N5A C26A C27A N6A 1.3(2) . . . . ?
C25A N6A C27A C26A -1.1(2) . . . . ?
C28A N6A C27A C26A 166.93(18) . . . . ?
C25A N6A C28A C33A -70.6(3) . . . . ?
C27A N6A C28A C33A 123.4(2) . . . . ?
C25A N6A C28A C29A 109.5(2) . . . . ?
C27A N6A C28A C29A -56.5(3) . . . . ?
C33A C28A C29A C30A -2.2(3) . . . . ?
N6A C28A C29A C30A 177.67(19) . . . . ?
C33A C28A C29A C34A 174.9(2) . . . . ?
N6A C28A C29A C34A -5.2(3) . . . . ?
C28A C29A C30A C31A -0.6(3) . . . . ?
C34A C29A C30A C31A -177.8(2) . . . . ?
C29A C30A C31A C32A 2.6(4) . . . . ?
C29A C30A C31A C35A -178.3(2) . . . . ?
C30A C31A C32A C33A -2.0(3) . . . . ?
C35A C31A C32A C33A 179.0(2) . . . . ?
C29A C28A C33A C32A 2.8(3) . . . . ?
N6A C28A C33A C32A -177.07(18) . . . . ?
C29A C28A C33A C36A -173.18(19) . . . . ?
N6A C28A C33A C36A 6.9(3) . . . . ?
C31A C32A C33A C28A -0.7(3) . . . . ?
C31A C32A C33A C36A 175.3(2) . . . . ?
C28A C33A C36A P1A 73.2(2) . . . . ?
C32A C33A C36A P1A -102.7(2) . . . . ?
C37A P1A C36A C33A 73.06(17) . . . . ?
Fe1A P1A C36A C33A -55.35(16) . . . . ?
C36A P1A C37A C38A -81.9(2) . . . . ?
Fe1A P1A C37A C38A 47.9(2) . . . . ?
C36A P1A C37A C42A 101.1(2) . . . . ?
Fe1A P1A C37A C42A -129.06(18) . . . . ?
C42A C37A C38A C39A -2.1(4) . . . . ?
P1A C37A C38A C39A -179.1(2) . . . . ?
C37A C38A C39A C40A 1.5(4) . . . . ?
C38A C39A C40A C41A 0.2(5) . . . . ?
C39A C40A C41A C42A -1.2(5) . . . . ?
C38A C37A C42A C41A 1.0(4) . . . . ?
P1A C37A C42A C41A 178.1(2) . . . . ?
C40A C41A C42A C37A 0.6(5) . . . . ?
N3A B1A C43A C44A -98.1(2) . . . . ?
N5A B1A C43A C44A 143.97(18) . . . . ?
N1A B1A C43A C44A 23.7(3) . . . . ?
N3A B1A C43A C48A 73.4(2) . . . . ?
N5A B1A C43A C48A -44.5(2) . . . . ?
N1A B1A C43A C48A -164.77(16) . . . . ?
C48A C43A C44A C45A 2.8(3) . . . . ?
B1A C43A C44A C45A 174.56(18) . . . . ?
C43A C44A C45A C46A -1.3(3) . . . . ?
C44A C45A C46A C47A -1.1(3) . . . . ?
C45A C46A C47A C48A 1.9(3) . . . . ?
C46A C47A C48A C43A -0.3(3) . . . . ?
C44A C43A C48A C47A -2.0(3) . . . . ?
B1A C43A C48A C47A -174.30(18) . . . . ?
N7B Fe1B P1B C37B -35.47(10) . . . . ?
C25B Fe1B P1B C37B 137.68(10) . . . . ?
C13B Fe1B P1B C37B 64.9(3) . . . . ?
C1B Fe1B P1B C37B -131.78(10) . . . . ?
N7B Fe1B P1B C36B -159.36(9) . . . . ?
C25B Fe1B P1B C36B 13.80(9) . . . . ?
C13B Fe1B P1B C36B -59.0(3) . . . . ?
C1B Fe1B P1B C36B 104.33(9) . . . . ?
C25B Fe1B N7B N8B -60(3) . . . . ?
C13B Fe1B N7B N8B -119(3) . . . . ?
C1B Fe1B N7B N8B 152(3) . . . . ?
P1B Fe1B N7B N8B 50(3) . . . . ?
C1B N1B B1B N3B -56.2(2) . . . . ?
C2B N1B B1B N3B 125.6(2) . . . . ?
C1B N1B B1B N5B 53.1(2) . . . . ?
C2B N1B B1B N5B -125.2(2) . . . . ?
C1B N1B B1B C43B 176.79(16) . . . . ?
C2B N1B B1B C43B -1.5(3) . . . . ?
C13B N3B B1B N1B 53.1(2) . . . . ?
C14B N3B B1B N1B -134.6(2) . . . . ?
C13B N3B B1B N5B -58.0(2) . . . . ?
C14B N3B B1B N5B 114.4(2) . . . . ?
C13B N3B B1B C43B 175.55(17) . . . . ?
C14B N3B B1B C43B -12.1(3) . . . . ?
C25B N5B B1B N1B -59.8(2) . . . . ?
C26B N5B B1B N1B 138.5(2) . . . . ?
C25B N5B B1B N3B 52.2(2) . . . . ?
C26B N5B B1B N3B -109.5(2) . . . . ?
C25B N5B B1B C43B 179.97(17) . . . . ?
C26B N5B B1B C43B 18.3(3) . . . . ?
C2B N1B C1B N2B -0.4(2) . . . . ?
B1B N1B C1B N2B -178.96(16) . . . . ?
C2B N1B C1B Fe1B -179.14(14) . . . . ?
B1B N1B C1B Fe1B 2.3(2) . . . . ?
C3B N2B C1B N1B 0.5(2) . . . . ?
C4B N2B C1B N1B 174.47(18) . . . . ?
C3B N2B C1B Fe1B 178.89(17) . . . . ?
C4B N2B C1B Fe1B -7.2(3) . . . . ?
N7B Fe1B C1B N1B 133.86(15) . . . . ?
C25B Fe1B C1B N1B -42.28(15) . . . . ?
C13B Fe1B C1B N1B 40.87(15) . . . . ?
P1B Fe1B C1B N1B -135.88(14) . . . . ?
N7B Fe1B C1B N2B -44.3(2) . . . . ?
C25B Fe1B C1B N2B 139.6(2) . . . . ?
C13B Fe1B C1B N2B -137.3(2) . . . . ?
P1B Fe1B C1B N2B 46.0(2) . . . . ?
C1B N1B C2B C3B 0.2(2) . . . . ?
B1B N1B C2B C3B 178.58(19) . . . . ?
N1B C2B C3B N2B 0.1(2) . . . . ?
C1B N2B C3B C2B -0.4(2) . . . . ?
C4B N2B C3B C2B -174.79(19) . . . . ?
C1B N2B C4B C5B 93.4(3) . . . . ?
C3B N2B C4B C5B -93.2(2) . . . . ?
C1B N2B C4B C9B -91.3(2) . . . . ?
C3B N2B C4B C9B 82.1(2) . . . . ?
C9B C4B C5B C6B 2.2(3) . . . . ?
N2B C4B C5B C6B 177.3(2) . . . . ?
C9B C4B C5B C10B -175.3(2) . . . . ?
N2B C4B C5B C10B -0.2(3) . . . . ?
C4B C5B C6B C7B -0.5(4) . . . . ?
C10B C5B C6B C7B 177.0(2) . . . . ?
C5B C6B C7B C8B -0.9(4) . . . . ?
C5B C6B C7B C11B 179.6(3) . . . . ?
C6B C7B C8B C9B 0.7(4) . . . . ?
C11B C7B C8B C9B -179.8(3) . . . . ?
C7B C8B C9B C4B 0.9(3) . . . . ?
C7B C8B C9B C12B -177.9(2) . . . . ?
C5B C4B C9B C8B -2.4(3) . . . . ?
N2B C4B C9B C8B -177.61(19) . . . . ?
C5B C4B C9B C12B 176.4(2) . . . . ?
N2B C4B C9B C12B 1.2(3) . . . . ?
C14B N3B C13B N4B 1.9(2) . . . . ?
B1B N3B C13B N4B 175.88(16) . . . . ?
C14B N3B C13B Fe1B -172.12(14) . . . . ?
B1B N3B C13B Fe1B 1.9(2) . . . . ?
C15B N4B C13B N3B -1.3(2) . . . . ?
C16B N4B C13B N3B 176.89(18) . . . . ?
C15B N4B C13B Fe1B 171.99(16) . . . . ?
C16B N4B C13B Fe1B -9.9(3) . . . . ?
N7B Fe1B C13B N3B -140.01(16) . . . . ?
C25B Fe1B C13B N3B 46.26(16) . . . . ?
C1B Fe1B C13B N3B -43.68(16) . . . . ?
P1B Fe1B C13B N3B 120.1(3) . . . . ?
N7B Fe1B C13B N4B 47.8(2) . . . . ?
C25B Fe1B C13B N4B -126.0(2) . . . . ?
C1B Fe1B C13B N4B 144.1(2) . . . . ?
P1B Fe1B C13B N4B -52.2(4) . . . . ?
C13B N3B C14B C15B -1.9(2) . . . . ?
B1B N3B C14B C15B -174.7(2) . . . . ?
N3B C14B C15B N4B 1.0(2) . . . . ?
C13B N4B C15B C14B 0.1(2) . . . . ?
C16B N4B C15B C14B -178.06(19) . . . . ?
C13B N4B C16B C17B -96.1(2) . . . . ?
C15B N4B C16B C17B 81.8(3) . . . . ?
C13B N4B C16B C21B 85.2(3) . . . . ?
C15B N4B C16B C21B -96.8(2) . . . . ?
C21B C16B C17B C18B -2.8(3) . . . . ?
N4B C16B C17B C18B 178.62(19) . . . . ?
C21B C16B C17B C22B 178.6(2) . . . . ?
N4B C16B C17B C22B 0.0(3) . . . . ?
C16B C17B C18B C19B -0.4(3) . . . . ?
C22B C17B C18B C19B 178.2(2) . . . . ?
C17B C18B C19B C20B 2.3(4) . . . . ?
C17B C18B C19B C23B -176.6(3) . . . . ?
C18B C19B C20B C21B -1.2(4) . . . . ?
C23B C19B C20B C21B 177.8(3) . . . . ?
C19B C20B C21B C16B -1.8(4) . . . . ?
C19B C20B C21B C24B 177.9(2) . . . . ?
C17B C16B C21B C20B 3.9(3) . . . . ?
N4B C16B C21B C20B -177.54(19) . . . . ?
C17B C16B C21B C24B -175.9(2) . . . . ?
N4B C16B C21B C24B 2.7(3) . . . . ?
C26B N5B C25B N6B -0.1(2) . . . . ?
B1B N5B C25B N6B -165.17(16) . . . . ?
C26B N5B C25B Fe1B 174.76(14) . . . . ?
B1B N5B C25B Fe1B 9.7(2) . . . . ?
C27B N6B C25B N5B -1.0(2) . . . . ?
C28B N6B C25B N5B 168.08(17) . . . . ?
C27B N6B C25B Fe1B -175.11(16) . . . . ?
C28B N6B C25B Fe1B -6.0(3) . . . . ?
N7B Fe1B C25B N5B -112.0(6) . . . . ?
C13B Fe1B C25B N5B -52.38(16) . . . . ?
C1B Fe1B C25B N5B 36.09(16) . . . . ?
P1B Fe1B C25B N5B 138.58(15) . . . . ?
N7B Fe1B C25B N6B 61.2(7) . . . . ?
C13B Fe1B C25B N6B 120.81(19) . . . . ?
C1B Fe1B C25B N6B -150.72(19) . . . . ?
P1B Fe1B C25B N6B -48.23(19) . . . . ?
C25B N5B C26B C27B 1.2(2) . . . . ?
B1B N5B C26B C27B 164.0(2) . . . . ?
N5B C26B C27B N6B -1.8(2) . . . . ?
C25B N6B C27B C26B 1.8(2) . . . . ?
C28B N6B C27B C26B -168.08(18) . . . . ?
C25B N6B C28B C33B 68.2(3) . . . . ?
C27B N6B C28B C33B -123.8(2) . . . . ?
C25B N6B C28B C29B -114.3(2) . . . . ?
C27B N6B C28B C29B 53.7(3) . . . . ?
C33B C28B C29B C30B 1.9(3) . . . . ?
N6B C28B C29B C30B -175.61(17) . . . . ?
C33B C28B C29B C34B -176.26(19) . . . . ?
N6B C28B C29B C34B 6.3(3) . . . . ?
C28B C29B C30B C31B 0.2(3) . . . . ?
C34B C29B C30B C31B 178.45(19) . . . . ?
C29B C30B C31B C32B -2.3(3) . . . . ?
C29B C30B C31B C35B 176.5(2) . . . . ?
C30B C31B C32B C33B 2.4(3) . . . . ?
C35B C31B C32B C33B -176.49(19) . . . . ?
C31B C32B C33B C28B -0.3(3) . . . . ?
C31B C32B C33B C36B -178.29(18) . . . . ?
C29B C28B C33B C32B -1.8(3) . . . . ?
N6B C28B C33B C32B 175.60(17) . . . . ?
C29B C28B C33B C36B 176.13(17) . . . . ?
N6B C28B C33B C36B -6.4(3) . . . . ?
C32B C33B C36B P1B 105.03(18) . . . . ?
C28B C33B C36B P1B -72.9(2) . . . . ?
C37B P1B C36B C33B -72.51(15) . . . . ?
Fe1B P1B C36B C33B 56.55(15) . . . . ?
C36B P1B C37B C42B -105.40(19) . . . . ?
Fe1B P1B C37B C42B 123.94(18) . . . . ?
C36B P1B C37B C38B 80.0(2) . . . . ?
Fe1B P1B C37B C38B -50.7(2) . . . . ?
C42B C37B C38B C39B 1.1(4) . . . . ?
P1B C37B C38B C39B 175.8(2) . . . . ?
C37B C38B C39B C40B -1.1(4) . . . . ?
C38B C39B C40B C41B -0.2(4) . . . . ?
C39B C40B C41B C42B 1.4(5) . . . . ?
C38B C37B C42B C41B 0.1(4) . . . . ?
P1B C37B C42B C41B -174.7(2) . . . . ?
C40B C41B C42B C37B -1.3(4) . . . . ?
N1B B1B C43B C48B 91.4(3) . . . . ?
N3B B1B C43B C48B -29.9(3) . . . . ?
N5B B1B C43B C48B -150.4(2) . . . . ?
N1B B1B C43B C44B -79.7(3) . . . . ?
N3B B1B C43B C44B 159.0(2) . . . . ?
N5B B1B C43B C44B 38.5(3) . . . . ?
C48B C43B C44B C45B 3.1(4) . . . . ?
B1B C43B C44B C45B 174.9(3) . . . . ?
C43B C44B C45B C46B -0.9(6) . . . . ?
C44B C45B C46B C47B -1.2(6) . . . . ?
C45B C46B C47B C48B 0.8(6) . . . . ?
C44B C43B C48B C47B -3.4(4) . . . . ?
B1B C43B C48B C47B -174.9(3) . . . . ?
C46B C47B C48B C43B 1.6(5) . . . . ?
C1S C2S C3S C4S -163.7(5) . . . . ?
C2S C3S C4S C5S -82.7(9) . . . . ?
C1D C2D C3D C4D -155.8(16) . . . . ?
C2D C3D C4D C5D -167.2(18) . . . . ?
C6S C7S C8S C9S 60(2) . . . . ?
C7S C8S C9S C10S 55.8(9) . . . . ?
C6D C7D C8D C9D -70(4) . . . . ?
C7D C8D C9D C10D -65.2(17) . . . . ?
C11S C12S C13S C14S 2(5) . . . . ?
C12S C13S C14S C15S 146(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_16030
_database_code_depnum_ccdc_archive 'CCDC 1507044'
_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_audit_creation_date             2016-05-04
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'mo_16030_0ma in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   10.5900(4)
_cell_length_b                   26.1279(9)
_cell_length_c                   40.2762(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.277(2)
_cell_angle_gamma                90
_cell_volume                     11141.4(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C57 H80 B1 Fe1 N6 P1 
# Dc =      1.13 Fooo =   4160.00 Mu =      3.40 M =   1893.87
# Found Formula = C58.25 H82.50 B1 Fe1 N6 P1 
# Dc =      1.15 FOOO =   4160.00 Mu =      3.41 M =   1928.93

_chemical_formula_sum            'C58.25 H82.50 B1 Fe1 N6 P1'
_chemical_formula_moiety         'C58.25 H82.50 B1 Fe1 N6 P1'
_chemical_compound_source        ?
_chemical_formula_weight         964.47


_cell_measurement_reflns_used    4530
_cell_measurement_theta_min      2
_cell_measurement_theta_max      20
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4160.000
_exptl_absorpt_coefficient_mu    0.341

# Sheldrick geometric approximatio 0.93 0.98 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            65100
_reflns_number_total             19673
_diffrn_reflns_av_R_equivalents  0.128
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 19673 
# Theoretical number of reflections is about 39472 


_diffrn_reflns_theta_min         1.011
_diffrn_reflns_theta_max         25.051
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        25.051
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       46
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              31
_reflns_limit_l_min              0
_reflns_limit_l_max              47

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.53
_refine_diff_density_max         1.96


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         19582
_refine_ls_number_restraints     131
_refine_ls_number_parameters     1217
_oxford_refine_ls_R_factor_ref   0.1792
_refine_ls_wR_factor_ref         0.2439
_refine_ls_goodness_of_fit_ref   0.9403
_refine_ls_shift/su_max          0.0476302
_refine_ls_shift/su_mean         0.0010083


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        19585
_refine_ls_R_factor_all          0.1793
_refine_ls_wR_factor_all         0.2441

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9895
_refine_ls_R_factor_gt           0.0915
_refine_ls_wR_factor_gt          0.2092

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² +32.80P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.78255(9) -0.19270(4) 0.41591(2) 0.0406 1.0000 Uani D . . . . .
Fe101 Fe 0.74869(8) 0.20499(3) 0.31958(2) 0.0297 1.0000 Uani D . . . . .
P1 P 0.97885(16) -0.19055(9) 0.38858(4) 0.0513 1.0000 Uani D . . . . .
P101 P 0.68945(17) 0.11715(7) 0.32065(4) 0.0386 1.0000 Uani D . . . . .
N1 N 0.7261(6) -0.3142(3) 0.42053(13) 0.0510 1.0000 Uani . . . . . .
N2 N 0.5840(5) -0.2600(2) 0.43789(12) 0.0417 1.0000 Uani . . . . . .
N3 N 0.5811(5) -0.1311(2) 0.37142(12) 0.0395 1.0000 Uani . . . . . .
N4 N 0.5054(5) -0.1771(2) 0.41121(12) 0.0381 1.0000 Uani . . . . . .
N5 N 0.7573(5) -0.1257(2) 0.48345(12) 0.0371 1.0000 Uani . . . . . .
N6 N 0.6002(5) -0.1744(2) 0.46796(12) 0.0391 1.0000 Uani . . . . . .
N101 N 0.5286(5) 0.29134(19) 0.31953(12) 0.0325 1.0000 Uani . . . . . .
N102 N 0.7223(5) 0.31322(19) 0.31013(11) 0.0304 1.0000 Uani . . . . . .
N103 N 0.9131(5) 0.20086(19) 0.25304(11) 0.0316 1.0000 Uani . . . . . .
N104 N 0.9066(4) 0.27385(19) 0.27850(11) 0.0284 1.0000 Uani . . . . . .
N105 N 0.9403(5) 0.23239(19) 0.38101(12) 0.0348 1.0000 Uani . . . . . .
N106 N 0.9263(4) 0.28642(18) 0.34039(11) 0.0303 1.0000 Uani . . . . . .
C1 C 0.7032(7) -0.2630(3) 0.42468(16) 0.0489 1.0000 Uani . . . . . .
C2 C 0.6237(8) -0.3427(3) 0.43041(16) 0.0533 1.0000 Uani . . . . . .
C3 C 0.5362(8) -0.3093(3) 0.44120(15) 0.0519 1.0000 Uani . . . . . .
C4 C 0.8467(8) -0.3304(3) 0.40635(19) 0.0621 1.0000 Uani . . . . . .
C5 C 0.8289(9) -0.3551(4) 0.3726(2) 0.0766 1.0000 Uani . . . . . .
C6 C 0.9556(11) -0.3673(4) 0.3582(3) 0.0995 1.0000 Uani . . . . . .
C7 C 1.0394(11) -0.3980(5) 0.3804(3) 0.1146 1.0000 Uani . . . . . .
C8 C 1.0539(9) -0.3735(4) 0.4148(3) 0.0918 1.0000 Uani . . . . . .
C9 C 0.9265(8) -0.3618(4) 0.4305(2) 0.0726 1.0000 Uani . . . . . .
C10 C 0.6139(8) -0.4020(3) 0.42880(18) 0.0688 1.0000 Uani D . . . . .
C11 C 0.4807(10) -0.4141(3) 0.4130(4) 0.075(5) 0.573(16) Uiso D . P 1 1 .
C12 C 0.4700(14) -0.4725(4) 0.4090(3) 0.090(5) 0.573(16) Uiso D . P 1 1 .
C13 C 0.4679(10) -0.4915(6) 0.4452(4) 0.102(7) 0.573(16) Uiso D . P 1 1 .
C14 C 0.5991(10) -0.4826(4) 0.4606(2) 0.1023 1.0000 Uani D . . . . .
C15 C 0.6082(11) -0.4241(4) 0.4627(2) 0.0923 1.0000 Uani . . . . . .
C16 C 0.6150(6) -0.1657(3) 0.39549(15) 0.0406 1.0000 Uani . . . . . .
C17 C 0.4519(6) -0.1201(3) 0.37274(16) 0.0396 1.0000 Uani . . . . . .
C18 C 0.4074(6) -0.1475(3) 0.39739(15) 0.0381 1.0000 Uani . . . . . .
C19 C 0.6830(6) -0.1035(3) 0.35383(15) 0.0366 1.0000 Uani . . . . . .
C20 C 0.6716(6) -0.1033(3) 0.31632(15) 0.0419 1.0000 Uani . . . . . .
C21 C 0.7927(6) -0.0819(3) 0.30227(17) 0.0485 1.0000 Uani . . . . . .
C22 C 0.8200(7) -0.0286(3) 0.3160(2) 0.0582 1.0000 Uani . . . . . .
C23 C 0.8241(7) -0.0274(3) 0.3537(2) 0.0574 1.0000 Uani . . . . . .
C24 C 0.7045(7) -0.0509(3) 0.36802(17) 0.0485 1.0000 Uani . . . . . .
C25 C 0.3835(6) -0.0867(3) 0.34830(15) 0.0421 1.0000 Uani . . . . . .
C26 C 0.3506(6) -0.1149(3) 0.31558(16) 0.0458 1.0000 Uani . . . . . .
C27 C 0.2862(7) -0.0809(3) 0.29037(17) 0.0536 1.0000 Uani . . . . . .
C28 C 0.1692(7) -0.0545(3) 0.30427(18) 0.0559 1.0000 Uani . . . . . .
C29 C 0.1969(7) -0.0284(3) 0.33703(18) 0.0553 1.0000 Uani . . . . . .
C30 C 0.2599(6) -0.0655(3) 0.36201(17) 0.0454 1.0000 Uani . . . . . .
C31 C 0.7242(6) -0.1630(3) 0.46166(15) 0.0387 1.0000 Uani . . . . . .
C32 C 0.5581(6) -0.1420(3) 0.49231(15) 0.0417 1.0000 Uani . . . . . .
C33 C 0.6543(6) -0.1110(3) 0.50241(15) 0.0386 1.0000 Uani . . . . . .
C34 C 0.8816(6) -0.1002(3) 0.48329(15) 0.0385 1.0000 Uani . . . . . .
C35 C 0.8929(6) -0.0669(3) 0.45243(16) 0.0434 1.0000 Uani . . . . . .
C36 C 1.0224(6) -0.0413(3) 0.45145(18) 0.0531 1.0000 Uani . . . . . .
C37 C 1.1292(7) -0.0786(3) 0.45448(17) 0.0525 1.0000 Uani . . . . . .
C38 C 1.1175(6) -0.1109(3) 0.48538(16) 0.0484 1.0000 Uani . . . . . .
C39 C 0.9887(6) -0.1376(3) 0.48600(16) 0.0446 1.0000 Uani . . . . . .
C40 C 0.6586(6) -0.0730(3) 0.53012(15) 0.0368 1.0000 Uani . . . . . .
C41 C 0.7147(7) -0.0964(3) 0.56172(15) 0.0452 1.0000 Uani . . . . . .
C42 C 0.7121(7) -0.0595(3) 0.59123(16) 0.0485 1.0000 Uani . . . . . .
C43 C 0.5796(7) -0.0408(3) 0.59670(18) 0.0574 1.0000 Uani . . . . . .
C44 C 0.5261(7) -0.0152(3) 0.5662(2) 0.0602 1.0000 Uani . . . . . .
C45 C 0.5267(6) -0.0519(3) 0.53636(17) 0.0459 1.0000 Uani . . . . . .
C46 C 0.3832(6) -0.2231(3) 0.46173(15) 0.0412 1.0000 Uani . . . . . .
C47 C 0.2695(6) -0.2310(3) 0.44402(16) 0.0458 1.0000 Uani . . . . . .
C48 C 0.1623(7) -0.2505(3) 0.45862(17) 0.0609 1.0000 Uani . . . . . .
C49 C 0.1664(8) -0.2633(4) 0.4916(2) 0.0792 1.0000 Uani . . . . . .
C50 C 0.2769(8) -0.2563(4) 0.50972(18) 0.0738 1.0000 Uani . . . . . .
C51 C 0.3811(7) -0.2363(3) 0.49503(16) 0.0537 1.0000 Uani . . . . . .
C52 C 0.9464(3) -0.1999(3) 0.34389(13) 0.0440 1.0000 Uani D . . . . .
C53 C 0.8404(6) -0.2239(3) 0.33086(16) 0.0470 1.0000 Uani . . . . . .
C54 C 0.8228(7) -0.2307(3) 0.29703(17) 0.0497 1.0000 Uani . . . . . .
C55 C 0.9112(7) -0.2140(3) 0.27499(17) 0.0503 1.0000 Uani . . . . . .
C56 C 1.0184(7) -0.1896(3) 0.28714(17) 0.0546 1.0000 Uani . . . . . .
C57 C 1.0361(7) -0.1834(3) 0.32110(18) 0.0568 1.0000 Uani . . . . . .
C58 C 0.693(2) 0.3412(9) 0.4022(5) 0.114(4) 0.445(9) Uiso D . P 1 5 .
C59 C 0.6525(13) 0.3829(8) 0.4213(5) 0.115(4) 0.445(9) Uiso D . P 1 5 .
C60 C 0.7856(15) 0.3881(7) 0.4413(4) 0.114(4) 0.5000 Uiso D . . . . .
C61 C 0.9035(15) 0.4189(9) 0.4262(4) 0.115(4) 0.5000 Uiso D . . . . .
C62 C 0.9522(16) 0.4342(8) 0.4581(5) 0.115(4) 0.5000 Uiso D . . . . .
C101 C 0.6476(6) 0.2726(2) 0.31709(14) 0.0310 1.0000 Uani . . . . . .
C102 C 0.5252(6) 0.3436(2) 0.31279(15) 0.0355 1.0000 Uani . . . . . .
C103 C 0.6465(6) 0.3566(2) 0.30734(14) 0.0334 1.0000 Uani . . . . . .
C104 C 0.3458(7) 0.2434(3) 0.29644(17) 0.0500 1.0000 Uani . . . . . .
C105 C 0.4161(6) 0.2598(3) 0.32639(16) 0.0435 1.0000 Uani . . . . . .
C106 C 0.4404(7) 0.2196(3) 0.35174(17) 0.0536 1.0000 Uani . . . . . .
C107 C 0.3260(7) 0.1873(3) 0.35835(17) 0.0518 1.0000 Uani . . . . . .
C108 C 0.2614(7) 0.1679(3) 0.32696(19) 0.0603 1.0000 Uani . . . . . .
C109 C 0.2311(7) 0.2107(3) 0.30348(17) 0.0537 1.0000 Uani . . . . . .
C110 C 0.3916(7) 0.3962(3) 0.35079(18) 0.0571 1.0000 Uani . . . . . .
C111 C 0.4110(6) 0.3774(2) 0.31507(16) 0.0376 1.0000 Uani . . . . . .
C112 C 0.4197(7) 0.4231(3) 0.29216(18) 0.0498 1.0000 Uani . . . . . .
C113 C 0.3032(7) 0.4578(3) 0.29504(18) 0.0531 1.0000 Uani . . . . . .
C114 C 0.2842(7) 0.4749(3) 0.3300(2) 0.0566 1.0000 Uani . . . . . .
C115 C 0.2762(8) 0.4299(3) 0.3537(2) 0.0684 1.0000 Uani . . . . . .
C116 C 0.8580(6) 0.2253(2) 0.27896(14) 0.0318 1.0000 Uani . . . . . .
C117 C 0.9969(6) 0.2319(2) 0.23689(15) 0.0334 1.0000 Uani . . . . . .
C118 C 0.9930(6) 0.2776(3) 0.25349(14) 0.0352 1.0000 Uani . . . . . .
C119 C 0.8856(6) 0.1461(2) 0.24686(16) 0.0380 1.0000 Uani . . . . . .
C120 C 0.8291(7) 0.1347(3) 0.21280(16) 0.0470 1.0000 Uani . . . . . .
C121 C 0.9990(7) 0.1118(3) 0.2558(2) 0.0567 1.0000 Uani . . . . . .
C122 C 0.7887(8) 0.0790(3) 0.2106(2) 0.0614 1.0000 Uani . . . . . .
C123 C 0.9570(9) 0.0555(3) 0.2512(2) 0.0753 1.0000 Uani . . . . . .
C124 C 0.9015(10) 0.0446(3) 0.2179(3) 0.0845 1.0000 Uani . . . . . .
C125 C 1.0685(6) 0.2169(3) 0.20659(14) 0.0373 1.0000 Uani . . . . . .
C126 C 1.2060(6) 0.2320(3) 0.20818(16) 0.0446 1.0000 Uani . . . . . .
C127 C 1.2743(7) 0.2102(3) 0.17791(16) 0.0506 1.0000 Uani . . . . . .
C128 C 1.0042(7) 0.2371(3) 0.17441(15) 0.0460 1.0000 Uani . . . . . .
C129 C 1.0728(7) 0.2167(3) 0.14406(16) 0.0593 1.0000 Uani . . . . . .
C130 C 1.2123(7) 0.2286(3) 0.14571(17) 0.0624 1.0000 Uani . . . . . .
C131 C 0.8807(6) 0.2404(2) 0.35081(14) 0.0311 1.0000 Uani . . . . . .
C132 C 1.0241(6) 0.2719(2) 0.38860(15) 0.0429 1.0000 Uani D . . . . .
C133 C 1.0168(6) 0.3043(2) 0.36288(15) 0.0393 1.0000 Uani . . . . . .
C134 C 0.9094(6) 0.1886(3) 0.40200(16) 0.0419 1.0000 Uani . . . . . .
C135 C 0.7674(7) 0.1846(3) 0.40691(16) 0.0467 1.0000 Uani . . . . . .
C136 C 0.9607(6) 0.1385(3) 0.38929(17) 0.0455 1.0000 Uani . . . . . .
C137 C 0.7346(7) 0.1406(3) 0.43029(17) 0.0511 1.0000 Uani . . . . . .
C138 C 0.9294(7) 0.0948(3) 0.41253(17) 0.0488 1.0000 Uani . . . . . .
C139 C 0.7877(7) 0.0914(3) 0.41844(17) 0.0525 1.0000 Uani . . . . . .
C140 C 1.1275(7) 0.2679(3) 0.41632(15) 0.035(3) 0.538(7) Uiso D . P 1 3 .
C141 C 1.0629(5) 0.2806(4) 0.4493(2) 0.046(4) 0.538(7) Uiso D . P 1 3 .
C142 C 1.1594(8) 0.2757(3) 0.47830(13) 0.054(4) 0.538(7) Uiso D . P 1 3 .
C143 C 1.2771(6) 0.3047(3) 0.47303(13) 0.0684 1.0000 Uani D . . . . .
C144 C 1.3351(5) 0.2988(3) 0.44045(18) 0.057(4) 0.538(7) Uiso D . P 1 3 .
C145 C 1.2400(8) 0.3042(3) 0.41118(13) 0.038(3) 0.538(7) Uiso D . P 1 3 .
C146 C 0.9146(6) 0.3712(2) 0.30287(16) 0.0355 1.0000 Uani . . . . . .
C147 C 0.9175(6) 0.4039(2) 0.33001(17) 0.0433 1.0000 Uani . . . . . .
C148 C 0.9351(7) 0.4566(3) 0.32665(19) 0.0515 1.0000 Uani . . . . . .
C149 C 0.9496(6) 0.4778(3) 0.2957(2) 0.0482 1.0000 Uani . . . . . .
C150 C 0.9424(6) 0.4466(3) 0.26830(18) 0.0432 1.0000 Uani . . . . . .
C151 C 0.9252(6) 0.3944(3) 0.27170(16) 0.0389 1.0000 Uani . . . . . .
C152 C 0.5509(6) 0.1411(3) 0.26203(16) 0.0385 1.0000 Uani . . . . . .
C153 C 0.4601(7) 0.1346(3) 0.23710(17) 0.0500 1.0000 Uani . . . . . .
C154 C 0.3744(7) 0.0941(3) 0.2394(2) 0.0570 1.0000 Uani . . . . . .
C155 C 0.3832(7) 0.0623(3) 0.2662(2) 0.0627 1.0000 Uani . . . . . .
C156 C 0.4774(7) 0.0683(3) 0.29054(18) 0.0494 1.0000 Uani . . . . . .
C157 C 0.5622(6) 0.10798(14) 0.28889(15) 0.0410 1.0000 Uani D . . . . .
C511 C 0.5329(18) -0.4234(4) 0.3998(3) 0.066(6) 0.427(16) Uiso D . P 1 2 .
C512 C 0.551(2) -0.4819(4) 0.3992(3) 0.090(5) 0.427(16) Uiso D . P 1 2 .
C513 C 0.5000(16) -0.4988(7) 0.4333(4) 0.119(11) 0.427(16) Uiso D . P 1 2 .
C540 C 1.0749(7) 0.2810(3) 0.4251(2) 0.0239 0.462(7) Uiso D . P 1 4 .
C541 C 1.1799(9) 0.2411(3) 0.4326(2) 0.042(4) 0.462(7) Uiso D . P 1 4 .
C542 C 1.2373(8) 0.2507(3) 0.4675(2) 0.047(4) 0.462(7) Uiso D . P 1 4 .
C544 C 1.1864(8) 0.3438(3) 0.4635(2) 0.058(5) 0.462(7) Uiso D . P 1 4 .
C545 C 1.1295(9) 0.3360(3) 0.4283(2) 0.047(4) 0.462(7) Uiso D . P 1 4 .
C581 C 0.632(8) 0.375(8) 0.477(2) 0.115(4) 0.055(9) Uiso D . P 1 6 .
C591 C 0.763(10) 0.385(6) 0.4807(5) 0.115(4) 0.055(9) Uiso D . P 1 6 .
B1 B 0.5135(7) -0.2086(3) 0.44462(17) 0.0409 1.0000 Uani . . . . . .
B101 B 0.8716(6) 0.3123(3) 0.30729(16) 0.0286 1.0000 Uani . . . . . .
H1 H 0.6213(7) 0.10967(14) 0.3441(2) 0.0500 1.0000 Uiso D . . . . .
H2 H 1.0127(5) -0.1462(4) 0.38563(13) 0.0500 1.0000 Uiso D . . . . .
H31 H 0.4563 -0.3182 0.4498 0.0615 1.0000 Uiso R . . . . .
H41 H 0.8939 -0.3000 0.4030 0.0840 1.0000 Uiso R . . . . .
H51 H 0.7825 -0.3860 0.3748 0.0998 1.0000 Uiso R . . . . .
H52 H 0.7831 -0.3321 0.3586 0.0998 1.0000 Uiso R . . . . .
H61 H 0.9977 -0.3359 0.3541 0.1198 1.0000 Uiso R . . . . .
H62 H 0.9430 -0.3852 0.3378 0.1198 1.0000 Uiso R . . . . .
H71 H 0.9998 -0.4304 0.3831 0.1374 1.0000 Uiso R . . . . .
H72 H 1.1196 -0.4027 0.3708 0.1374 1.0000 Uiso R . . . . .
H81 H 1.1017 -0.3959 0.4287 0.1118 1.0000 Uiso R . . . . .
H82 H 1.0978 -0.3420 0.4125 0.1118 1.0000 Uiso R . . . . .
H91 H 0.9375 -0.3445 0.4511 0.0924 1.0000 Uiso R . . . . .
H92 H 0.8842 -0.3934 0.4340 0.0924 1.0000 Uiso R . . . . .
H111 H 0.4169 -0.4029 0.4276 0.0883 0.573(16) Uiso R . P 1 1 .
H112 H 0.4701 -0.3973 0.3922 0.0883 0.573(16) Uiso R . P 1 1 .
H121 H 0.5437 -0.4855 0.3989 0.0922 0.573(16) Uiso R . P 1 1 .
H122 H 0.3975 -0.4824 0.3962 0.0922 0.573(16) Uiso R . P 1 1 .
H131 H 0.4439 -0.5265 0.4461 0.1203 0.573(16) Uiso R . P 1 1 .
H132 H 0.4080 -0.4713 0.4565 0.1203 0.573(16) Uiso R . P 1 1 .
H141 H 0.6054 -0.4980 0.4819 0.1330 0.573(16) Uiso R . P 1 1 .
H142 H 0.6626 -0.4962 0.4468 0.1330 0.573(16) Uiso R . P 1 1 .
H143 H 0.5754 -0.4962 0.4814 0.1330 0.427(16) Uiso R . P 1 2 .
H144 H 0.6787 -0.4962 0.4547 0.1330 0.427(16) Uiso R . P 1 2 .
H151 H 0.6815 -0.4147 0.4752 0.1093 1.0000 Uiso R . . . . .
H152 H 0.5354 -0.4110 0.4731 0.1093 1.0000 Uiso R . . . . .
H181 H 0.3225 -0.1473 0.4045 0.0437 1.0000 Uiso R . . . . .
H191 H 0.7587 -0.1217 0.3589 0.0440 1.0000 Uiso R . . . . .
H201 H 0.6571 -0.1372 0.3086 0.0530 1.0000 Uiso R . . . . .
H202 H 0.6029 -0.0821 0.3095 0.0530 1.0000 Uiso R . . . . .
H211 H 0.8606 -0.1036 0.3090 0.0625 1.0000 Uiso R . . . . .
H212 H 0.7866 -0.0810 0.2787 0.0625 1.0000 Uiso R . . . . .
H221 H 0.8977 -0.0164 0.3077 0.0710 1.0000 Uiso R . . . . .
H222 H 0.7532 -0.0068 0.3085 0.0710 1.0000 Uiso R . . . . .
H231 H 0.8945 -0.0470 0.3612 0.0757 1.0000 Uiso R . . . . .
H232 H 0.8336 0.0069 0.3612 0.0757 1.0000 Uiso R . . . . .
H241 H 0.7121 -0.0528 0.3915 0.0620 1.0000 Uiso R . . . . .
H242 H 0.6342 -0.0300 0.3620 0.0620 1.0000 Uiso R . . . . .
H251 H 0.4370 -0.0586 0.3435 0.0566 1.0000 Uiso R . . . . .
H261 H 0.2956 -0.1424 0.3206 0.0571 1.0000 Uiso R . . . . .
H262 H 0.4261 -0.1280 0.3066 0.0571 1.0000 Uiso R . . . . .
H271 H 0.3439 -0.0552 0.2838 0.0717 1.0000 Uiso R . . . . .
H272 H 0.2621 -0.1010 0.2716 0.0717 1.0000 Uiso R . . . . .
H281 H 0.1062 -0.0798 0.3076 0.0715 1.0000 Uiso R . . . . .
H282 H 0.1385 -0.0298 0.2888 0.0715 1.0000 Uiso R . . . . .
H291 H 0.1212 -0.0153 0.3460 0.0723 1.0000 Uiso R . . . . .
H292 H 0.2539 -0.0010 0.3333 0.0723 1.0000 Uiso R . . . . .
H301 H 0.2771 -0.0483 0.3824 0.0583 1.0000 Uiso R . . . . .
H302 H 0.2042 -0.0933 0.3657 0.0583 1.0000 Uiso R . . . . .
H321 H 0.4751 -0.1414 0.5008 0.0542 1.0000 Uiso R . . . . .
H341 H 0.8865 -0.0784 0.5021 0.0462 1.0000 Uiso R . . . . .
H351 H 0.8283 -0.0416 0.4523 0.0574 1.0000 Uiso R . . . . .
H352 H 0.8831 -0.0880 0.4334 0.0574 1.0000 Uiso R . . . . .
H361 H 1.0284 -0.0180 0.4695 0.0660 1.0000 Uiso R . . . . .
H362 H 1.0292 -0.0230 0.4312 0.0660 1.0000 Uiso R . . . . .
H371 H 1.2068 -0.0604 0.4558 0.0650 1.0000 Uiso R . . . . .
H372 H 1.1284 -0.1000 0.4354 0.0650 1.0000 Uiso R . . . . .
H381 H 1.1262 -0.0898 0.5045 0.0578 1.0000 Uiso R . . . . .
H382 H 1.1823 -0.1361 0.4857 0.0578 1.0000 Uiso R . . . . .
H391 H 0.9821 -0.1561 0.5062 0.0531 1.0000 Uiso R . . . . .
H392 H 0.9823 -0.1605 0.4678 0.0531 1.0000 Uiso R . . . . .
H401 H 0.7115 -0.0453 0.5240 0.0481 1.0000 Uiso R . . . . .
H411 H 0.7985 -0.1076 0.5579 0.0572 1.0000 Uiso R . . . . .
H412 H 0.6634 -0.1250 0.5669 0.0572 1.0000 Uiso R . . . . .
H421 H 0.7428 -0.0763 0.6107 0.0647 1.0000 Uiso R . . . . .
H422 H 0.7649 -0.0312 0.5865 0.0647 1.0000 Uiso R . . . . .
H431 H 0.5791 -0.0179 0.6150 0.0682 1.0000 Uiso R . . . . .
H432 H 0.5278 -0.0695 0.6013 0.0682 1.0000 Uiso R . . . . .
H441 H 0.4425 -0.0040 0.5703 0.0777 1.0000 Uiso R . . . . .
H442 H 0.5775 0.0136 0.5614 0.0777 1.0000 Uiso R . . . . .
H451 H 0.4732 -0.0801 0.5410 0.0601 1.0000 Uiso R . . . . .
H452 H 0.4960 -0.0346 0.5171 0.0601 1.0000 Uiso R . . . . .
H471 H 0.2653 -0.2216 0.4212 0.0531 1.0000 Uiso R . . . . .
H481 H 0.0866 -0.2553 0.4459 0.0751 1.0000 Uiso R . . . . .
H491 H 0.0938 -0.2769 0.5018 0.0963 1.0000 Uiso R . . . . .
H501 H 0.2811 -0.2664 0.5324 0.0834 1.0000 Uiso R . . . . .
H511 H 0.4552 -0.2305 0.5082 0.0643 1.0000 Uiso R . . . . .
H531 H 0.7780 -0.2355 0.3457 0.0566 1.0000 Uiso R . . . . .
H541 H 0.7485 -0.2473 0.2888 0.0612 1.0000 Uiso R . . . . .
H551 H 0.8980 -0.2189 0.2518 0.0635 1.0000 Uiso R . . . . .
H561 H 1.0805 -0.1780 0.2723 0.0686 1.0000 Uiso R . . . . .
H571 H 1.1101 -0.1666 0.3293 0.0699 1.0000 Uiso R . . . . .
H1031 H 0.6753 0.3902 0.3024 0.0406 1.0000 Uiso R . . . . .
H1041 H 0.3207 0.2730 0.2843 0.0660 1.0000 Uiso R . . . . .
H1042 H 0.4013 0.2234 0.2835 0.0660 1.0000 Uiso R . . . . .
H1051 H 0.3599 0.2826 0.3370 0.0563 1.0000 Uiso R . . . . .
H1061 H 0.4686 0.2353 0.3718 0.0664 1.0000 Uiso R . . . . .
H1062 H 0.5047 0.1977 0.3438 0.0664 1.0000 Uiso R . . . . .
H1071 H 0.2669 0.2082 0.3694 0.0715 1.0000 Uiso R . . . . .
H1072 H 0.3490 0.1592 0.3722 0.0715 1.0000 Uiso R . . . . .
H1081 H 0.1873 0.1495 0.3323 0.0805 1.0000 Uiso R . . . . .
H1082 H 0.3187 0.1457 0.3162 0.0805 1.0000 Uiso R . . . . .
H1091 H 0.1697 0.2318 0.3136 0.0728 1.0000 Uiso R . . . . .
H1092 H 0.1972 0.1972 0.2833 0.0728 1.0000 Uiso R . . . . .
H1101 H 0.4638 0.4156 0.3574 0.0732 1.0000 Uiso R . . . . .
H1102 H 0.3835 0.3676 0.3651 0.0732 1.0000 Uiso R . . . . .
H1111 H 0.3389 0.3581 0.3083 0.0490 1.0000 Uiso R . . . . .
H1121 H 0.4920 0.4423 0.2989 0.0618 1.0000 Uiso R . . . . .
H1122 H 0.4289 0.4119 0.2699 0.0618 1.0000 Uiso R . . . . .
H1131 H 0.3121 0.4869 0.2811 0.0653 1.0000 Uiso R . . . . .
H1132 H 0.2310 0.4388 0.2880 0.0653 1.0000 Uiso R . . . . .
H1141 H 0.3559 0.4946 0.3366 0.0665 1.0000 Uiso R . . . . .
H1142 H 0.2103 0.4954 0.3313 0.0665 1.0000 Uiso R . . . . .
H1151 H 0.2686 0.4418 0.3758 0.0849 1.0000 Uiso R . . . . .
H1152 H 0.2035 0.4105 0.3476 0.0849 1.0000 Uiso R . . . . .
H1181 H 1.0414 0.3071 0.2486 0.0405 1.0000 Uiso R . . . . .
H1191 H 0.8219 0.1371 0.2620 0.0456 1.0000 Uiso R . . . . .
H1201 H 0.8921 0.1406 0.1968 0.0561 1.0000 Uiso R . . . . .
H1202 H 0.7596 0.1569 0.2086 0.0561 1.0000 Uiso R . . . . .
H1211 H 1.0255 0.1180 0.2781 0.0687 1.0000 Uiso R . . . . .
H1212 H 1.0663 0.1193 0.2414 0.0687 1.0000 Uiso R . . . . .
H1221 H 0.7273 0.0729 0.2269 0.0748 1.0000 Uiso R . . . . .
H1222 H 0.7530 0.0723 0.1892 0.0748 1.0000 Uiso R . . . . .
H1231 H 1.0277 0.0338 0.2550 0.0914 1.0000 Uiso R . . . . .
H1232 H 0.8942 0.0483 0.2671 0.0914 1.0000 Uiso R . . . . .
H1241 H 0.9637 0.0514 0.2018 0.0978 1.0000 Uiso R . . . . .
H1242 H 0.8762 0.0098 0.2163 0.0978 1.0000 Uiso R . . . . .
H1251 H 1.0666 0.1806 0.2052 0.0465 1.0000 Uiso R . . . . .
H1261 H 1.2438 0.2201 0.2283 0.0566 1.0000 Uiso R . . . . .
H1262 H 1.2103 0.2683 0.2075 0.0566 1.0000 Uiso R . . . . .
H1271 H 1.3605 0.2202 0.1789 0.0652 1.0000 Uiso R . . . . .
H1272 H 1.2688 0.1739 0.1785 0.0652 1.0000 Uiso R . . . . .
H1281 H 1.0122 0.2733 0.1745 0.0563 1.0000 Uiso R . . . . .
H1282 H 0.9173 0.2281 0.1738 0.0563 1.0000 Uiso R . . . . .
H1291 H 1.0636 0.1805 0.1438 0.0790 1.0000 Uiso R . . . . .
H1292 H 1.0352 0.2308 0.1245 0.0790 1.0000 Uiso R . . . . .
H1301 H 1.2209 0.2647 0.1449 0.0783 1.0000 Uiso R . . . . .
H1302 H 1.2532 0.2137 0.1273 0.0783 1.0000 Uiso R . . . . .
H1331 H 1.0655 0.3346 0.3606 0.0478 1.0000 Uiso R . . . . .
H1341 H 0.9477 0.1942 0.4232 0.0490 1.0000 Uiso R . . . . .
H1351 H 0.7377 0.2159 0.4159 0.0626 1.0000 Uiso R . . . . .
H1352 H 0.7275 0.1787 0.3859 0.0626 1.0000 Uiso R . . . . .
H1361 H 1.0496 0.1411 0.3870 0.0559 1.0000 Uiso R . . . . .
H1362 H 0.9222 0.1320 0.3682 0.0559 1.0000 Uiso R . . . . .
H1371 H 0.7705 0.1477 0.4516 0.0660 1.0000 Uiso R . . . . .
H1372 H 0.6456 0.1376 0.4318 0.0660 1.0000 Uiso R . . . . .
H1381 H 0.9725 0.1000 0.4332 0.0623 1.0000 Uiso R . . . . .
H1382 H 0.9564 0.0635 0.4031 0.0623 1.0000 Uiso R . . . . .
H1391 H 0.7714 0.0654 0.4343 0.0636 1.0000 Uiso R . . . . .
H1392 H 0.7463 0.0832 0.3980 0.0636 1.0000 Uiso R . . . . .
H1401 H 1.1584 0.2338 0.4169 0.0453 0.538(7) Uiso R . P 1 3 .
H1411 H 1.0310 0.3146 0.4488 0.0651 0.538(7) Uiso R . P 1 3 .
H1412 H 0.9952 0.2573 0.4523 0.0651 0.538(7) Uiso R . P 1 3 .
H1421 H 1.1216 0.2868 0.4982 0.0746 0.538(7) Uiso R . P 1 3 .
H1422 H 1.1823 0.2406 0.4803 0.0746 0.538(7) Uiso R . P 1 3 .
H1431 H 1.3378 0.2950 0.4896 0.0858 0.539(7) Uiso R . P 1 3 .
H1432 H 1.2559 0.3398 0.4758 0.0858 0.539(7) Uiso R . P 1 3 .
H1433 H 1.2972 0.3090 0.4960 0.0858 0.461(7) Uiso R . P 1 4 .
H1434 H 1.3506 0.3103 0.4604 0.0858 0.461(7) Uiso R . P 1 4 .
H1441 H 1.3984 0.3243 0.4385 0.0692 0.538(7) Uiso R . P 1 3 .
H1442 H 1.3727 0.2659 0.4393 0.0692 0.538(7) Uiso R . P 1 3 .
H1451 H 1.2093 0.3384 0.4104 0.0627 0.538(7) Uiso R . P 1 3 .
H1452 H 1.2796 0.2963 0.3909 0.0627 0.538(7) Uiso R . P 1 3 .
H1471 H 0.9065 0.3896 0.3514 0.0540 1.0000 Uiso R . . . . .
H1481 H 0.9365 0.4777 0.3459 0.0624 1.0000 Uiso R . . . . .
H1491 H 0.9656 0.5133 0.2935 0.0588 1.0000 Uiso R . . . . .
H1501 H 0.9489 0.4611 0.2468 0.0555 1.0000 Uiso R . . . . .
H1511 H 0.9204 0.3735 0.2524 0.0491 1.0000 Uiso R . . . . .
H1521 H 0.6096 0.1685 0.2605 0.0501 1.0000 Uiso R . . . . .
H1531 H 0.4542 0.1580 0.2191 0.0614 1.0000 Uiso R . . . . .
H1541 H 0.3124 0.0885 0.2223 0.0714 1.0000 Uiso R . . . . .
H1551 H 0.3229 0.0356 0.2683 0.0803 1.0000 Uiso R . . . . .
H1561 H 0.4851 0.0448 0.3085 0.0609 1.0000 Uiso R . . . . .
H5111 H 0.4464 -0.4159 0.4033 0.0977 0.427(16) Uiso R . P 1 2 .
H5112 H 0.5573 -0.4092 0.3792 0.0977 0.427(16) Uiso R . P 1 2 .
H5121 H 0.6383 -0.4901 0.3985 0.1100 0.427(16) Uiso R . P 1 2 .
H5122 H 0.5074 -0.4981 0.3812 0.1100 0.427(16) Uiso R . P 1 2 .
H5131 H 0.4824 -0.5344 0.4340 0.1495 0.427(16) Uiso R . P 1 2 .
H5132 H 0.4245 -0.4801 0.4367 0.1495 0.427(16) Uiso R . P 1 2 .
H5401 H 1.0076 0.2764 0.4400 0.0286 0.462(7) Uiso R . P 1 4 .
H5411 H 1.2448 0.2447 0.4169 0.0390 0.462(7) Uiso R . P 1 4 .
H5412 H 1.1457 0.2076 0.4312 0.0390 0.462(7) Uiso R . P 1 4 .
H5421 H 1.3085 0.2291 0.4710 0.0476 0.462(7) Uiso R . P 1 4 .
H5422 H 1.1745 0.2425 0.4832 0.0476 0.462(7) Uiso R . P 1 4 .
H5441 H 1.2262 0.3763 0.4646 0.0604 0.462(7) Uiso R . P 1 4 .
H5442 H 1.1191 0.3428 0.4786 0.0604 0.462(7) Uiso R . P 1 4 .
H5451 H 1.1943 0.3407 0.4126 0.0516 0.462(7) Uiso R . P 1 4 .
H5452 H 1.0636 0.3599 0.4241 0.0516 0.462(7) Uiso R . P 1 4 .
H611 H 0.8778 0.4473 0.4129 0.1382 0.5000 Uiso R . . . . .
H612 H 0.9591 0.3979 0.4139 0.1382 0.5000 Uiso R . . . . .
H621 H 1.0263 0.4542 0.4553 0.1382 0.5000 Uiso R . . . . .
H622 H 0.8913 0.4537 0.4695 0.1382 0.5000 Uiso R . . . . .
H623 H 0.9726 0.4044 0.4705 0.1382 0.5000 Uiso R . . . . .
H581 H 0.6260 0.3305 0.3876 0.1373 0.445(9) Uiso R . P 1 5 .
H582 H 0.7172 0.3135 0.4162 0.1373 0.445(9) Uiso R . P 1 5 .
H583 H 0.7628 0.3517 0.3895 0.1373 0.445(9) Uiso R . P 1 5 .
H591 H 0.5847 0.3741 0.4353 0.1381 0.445(9) Uiso R . P 1 5 .
H592 H 0.6304 0.4123 0.4086 0.1381 0.445(9) Uiso R . P 1 5 .
H5911 H 0.7812 0.4162 0.4919 0.1381 0.055(9) Uiso R . P 1 6 .
H5912 H 0.8084 0.3579 0.4912 0.1381 0.055(9) Uiso R . P 1 6 .
H5811 H 0.5957 0.3710 0.4981 0.1381 0.055(9) Uiso R . P 1 6 .
H5812 H 0.5924 0.4023 0.4653 0.1381 0.055(9) Uiso R . P 1 6 .
H5813 H 0.6196 0.3439 0.4645 0.1381 0.055(9) Uiso R . P 1 6 .
H601 H 0.7111 0.4028 0.4318 0.1372 0.055(9) Uiso R . P 1 6 .
H602 H 0.7937 0.3538 0.4338 0.1372 0.055(9) Uiso R . P 1 6 .
H603 H 0.7678 0.4040 0.4619 0.1372 0.445(9) Uiso R . P 1 5 .
H604 H 0.8152 0.3543 0.4452 0.1372 0.445(9) Uiso R . P 1 5 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.064080(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . P1 . 2.374(2) yes
Fe1 . C1 . 2.054(8) yes
Fe1 . C16 . 2.063(7) yes
Fe1 . C31 . 2.105(6) yes
Fe101 . P101 . 2.3800(19) yes
Fe101 . C101 . 2.067(6) yes
Fe101 . C116 . 2.093(6) yes
Fe101 . C131 . 2.077(6) yes
P1 . C52 . 1.841(5) yes
P1 . H2 . 1.220(10) no
P101 . C157 . 1.853(5) yes
P101 . H1 . 1.216(10) no
N1 . C1 . 1.370(9) yes
N1 . C2 . 1.382(9) yes
N1 . C4 . 1.473(9) yes
N2 . C1 . 1.383(9) yes
N2 . C3 . 1.391(9) yes
N2 . B1 . 1.563(10) yes
N3 . C16 . 1.369(8) yes
N3 . C17 . 1.400(8) yes
N3 . C19 . 1.489(8) yes
N4 . C16 . 1.367(8) yes
N4 . C18 . 1.400(8) yes
N4 . B1 . 1.577(9) yes
N5 . C31 . 1.352(8) yes
N5 . C33 . 1.399(8) yes
N5 . C34 . 1.476(7) yes
N6 . C31 . 1.375(8) yes
N6 . C32 . 1.378(8) yes
N6 . B1 . 1.576(9) yes
N101 . C101 . 1.357(7) yes
N101 . C102 . 1.393(8) yes
N101 . C105 . 1.481(8) yes
N102 . C101 . 1.357(7) yes
N102 . C103 . 1.392(7) yes
N102 . B101 . 1.588(8) yes
N103 . C116 . 1.366(7) yes
N103 . C117 . 1.376(7) yes
N103 . C119 . 1.481(8) yes
N104 . C116 . 1.370(7) yes
N104 . C118 . 1.379(7) yes
N104 . B101 . 1.585(8) yes
N105 . C131 . 1.374(7) yes
N105 . C132 . 1.391(7) yes
N105 . C134 . 1.465(8) yes
N106 . C131 . 1.365(7) yes
N106 . C133 . 1.386(7) yes
N106 . B101 . 1.593(8) yes
C2 . C3 . 1.353(10) yes
C2 . C10 . 1.555(10) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.512(10) yes
C4 . C9 . 1.515(11) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.508(12) yes
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C6 . C7 . 1.482(15) yes
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C7 . C8 . 1.529(14) yes
C7 . H71 . 0.950 no
C7 . H72 . 0.950 no
C8 . C9 . 1.533(11) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C10 . C11 . 1.567(6) yes
C10 . C15 . 1.484(11) yes
C10 . C15 . 1.484(11) yes
C10 . C511 . 1.539(6) yes
C11 . C12 . 1.54000(11) yes
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C12 . C13 . 1.540(7) yes
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C13 . C14 . 1.527(6) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C14 . C15 . 1.533(12) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . C15 . 1.533(12) yes
C14 . C513 . 1.562(7) yes
C14 . H143 . 0.950 no
C14 . H144 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C17 . C18 . 1.320(8) yes
C17 . C25 . 1.491(9) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.513(8) yes
C19 . C24 . 1.505(9) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.519(9) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.524(10) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . C23 . 1.520(10) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C23 . C24 . 1.532(9) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C25 . C26 . 1.543(9) yes
C25 . C30 . 1.535(9) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.501(9) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C27 . C28 . 1.535(10) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C28 . C29 . 1.509(10) yes
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C29 . C30 . 1.538(9) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C32 . C33 . 1.355(9) yes
C32 . H321 . 0.950 no
C33 . C40 . 1.495(9) yes
C34 . C35 . 1.525(9) yes
C34 . C39 . 1.498(9) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.528(9) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . C37 . 1.497(10) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C37 . C38 . 1.511(9) yes
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C38 . C39 . 1.531(9) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . C41 . 1.521(9) yes
C40 . C45 . 1.528(9) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.531(8) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C42 . C43 . 1.506(10) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.499(10) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . C45 . 1.538(9) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C46 . C47 . 1.401(9) yes
C46 . C51 . 1.386(9) yes
C46 . B1 . 1.602(10) yes
C47 . C48 . 1.387(9) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.368(10) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.378(11) yes
C49 . H491 . 0.950 no
C50 . C51 . 1.368(10) yes
C50 . H501 . 0.950 no
C51 . H511 . 0.950 no
C52 . C53 . 1.380(8) yes
C52 . C57 . 1.403(8) yes
C53 . C54 . 1.382(9) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.376(9) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.381(10) yes
C55 . H551 . 0.950 no
C56 . C57 . 1.386(9) yes
C56 . H561 . 0.950 no
C57 . H571 . 0.950 no
C58 . C59 . 1.406(7) yes
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C58 . H583 . 0.950 no
C59 . C60 . 1.613(7) yes
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C60 . C61 . 1.617(5) yes
C60 . H603 . 0.950 no
C60 . H604 . 0.950 no
C60 . C61 . 1.617(5) yes
C60 . C591 . 1.610(7) yes
C60 . H601 . 0.950 no
C60 . H602 . 0.950 no
C61 . C62 . 1.430(5) yes
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C62 . H623 . 0.950 no
C102 . C103 . 1.352(8) yes
C102 . C111 . 1.502(9) yes
C103 . H1031 . 0.950 no
C104 . C105 . 1.467(9) yes
C104 . C109 . 1.517(9) yes
C104 . H1041 . 0.950 no
C104 . H1042 . 0.950 no
C105 . C106 . 1.483(9) yes
C105 . H1051 . 0.950 no
C106 . C107 . 1.505(9) yes
C106 . H1061 . 0.950 no
C106 . H1062 . 0.950 no
C107 . C108 . 1.511(10) yes
C107 . H1071 . 0.950 no
C107 . H1072 . 0.950 no
C108 . C109 . 1.495(10) yes
C108 . H1081 . 0.950 no
C108 . H1082 . 0.950 no
C109 . H1091 . 0.950 no
C109 . H1092 . 0.950 no
C110 . C111 . 1.538(9) yes
C110 . C115 . 1.512(10) yes
C110 . H1101 . 0.950 no
C110 . H1102 . 0.950 no
C111 . C112 . 1.512(9) yes
C111 . H1111 . 0.950 no
C112 . C113 . 1.538(9) yes
C112 . H1121 . 0.950 no
C112 . H1122 . 0.950 no
C113 . C114 . 1.496(10) yes
C113 . H1131 . 0.950 no
C113 . H1132 . 0.950 no
C114 . C115 . 1.517(10) yes
C114 . H1141 . 0.950 no
C114 . H1142 . 0.950 no
C115 . H1151 . 0.950 no
C115 . H1152 . 0.950 no
C117 . C118 . 1.370(9) yes
C117 . C125 . 1.502(8) yes
C118 . H1181 . 0.950 no
C119 . C120 . 1.514(9) yes
C119 . C121 . 1.535(9) yes
C119 . H1191 . 0.950 no
C120 . C122 . 1.518(9) yes
C120 . H1201 . 0.950 no
C120 . H1202 . 0.950 no
C121 . C123 . 1.545(11) yes
C121 . H1211 . 0.950 no
C121 . H1212 . 0.950 no
C122 . C124 . 1.519(11) yes
C122 . H1221 . 0.950 no
C122 . H1222 . 0.950 no
C123 . C124 . 1.482(12) yes
C123 . H1231 . 0.950 no
C123 . H1232 . 0.950 no
C124 . H1241 . 0.950 no
C124 . H1242 . 0.950 no
C125 . C126 . 1.509(9) yes
C125 . C128 . 1.543(8) yes
C125 . H1251 . 0.950 no
C126 . C127 . 1.541(9) yes
C126 . H1261 . 0.950 no
C126 . H1262 . 0.950 no
C127 . C130 . 1.518(9) yes
C127 . H1271 . 0.950 no
C127 . H1272 . 0.950 no
C128 . C129 . 1.532(9) yes
C128 . H1281 . 0.950 no
C128 . H1282 . 0.950 no
C129 . C130 . 1.509(10) yes
C129 . H1291 . 0.950 no
C129 . H1292 . 0.950 no
C130 . H1301 . 0.950 no
C130 . H1302 . 0.950 no
C132 . C133 . 1.339(8) yes
C132 . C140 . 1.549(6) yes
C132 . C133 . 1.339(8) yes
C132 . C540 . 1.573(9) yes
C133 . H1331 . 0.950 no
C134 . C135 . 1.525(9) yes
C134 . C136 . 1.510(9) yes
C134 . H1341 . 0.950 no
C135 . C137 . 1.531(9) yes
C135 . H1351 . 0.950 no
C135 . H1352 . 0.950 no
C136 . C138 . 1.519(9) yes
C136 . H1361 . 0.950 no
C136 . H1362 . 0.950 no
C137 . C139 . 1.485(10) yes
C137 . H1371 . 0.950 no
C137 . H1372 . 0.950 no
C138 . C139 . 1.528(9) yes
C138 . H1381 . 0.950 no
C138 . H1382 . 0.950 no
C139 . H1391 . 0.950 no
C139 . H1392 . 0.950 no
C140 . C141 . 1.544(6) yes
C140 . C145 . 1.540(6) yes
C140 . H1401 . 0.950 no
C141 . C142 . 1.54000(11) yes
C141 . H1411 . 0.950 no
C141 . H1412 . 0.950 no
C142 . C143 . 1.479(6) yes
C142 . H1421 . 0.950 no
C142 . H1422 . 0.950 no
C143 . C144 . 1.469(6) yes
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C143 . C542 . 1.488(6) yes
C143 . C544 . 1.448(6) yes
C143 . H1433 . 0.950 no
C143 . H1434 . 0.950 no
C144 . C145 . 1.54000(11) yes
C144 . H1441 . 0.950 no
C144 . H1442 . 0.950 no
C145 . H1451 . 0.950 no
C145 . H1452 . 0.950 no
C146 . C147 . 1.386(9) yes
C146 . C151 . 1.401(8) yes
C146 . B101 . 1.616(9) yes
C147 . C148 . 1.397(9) yes
C147 . H1471 . 0.950 no
C148 . C149 . 1.374(10) yes
C148 . H1481 . 0.950 no
C149 . C150 . 1.37(1) yes
C149 . H1491 . 0.950 no
C150 . C151 . 1.381(9) yes
C150 . H1501 . 0.950 no
C151 . H1511 . 0.950 no
C152 . C153 . 1.385(9) yes
C152 . C157 . 1.388(8) yes
C152 . H1521 . 0.950 no
C153 . C154 . 1.398(10) yes
C153 . H1531 . 0.950 no
C154 . C155 . 1.365(11) yes
C154 . H1541 . 0.950 no
C155 . C156 . 1.391(10) yes
C155 . H1551 . 0.950 no
C156 . C157 . 1.374(8) yes
C156 . H1561 . 0.950 no
C511 . C512 . 1.54000(11) yes
C511 . H5111 . 0.950 no
C511 . H5112 . 0.950 no
C512 . C513 . 1.551(7) yes
C512 . H5121 . 0.950 no
C512 . H5122 . 0.950 no
C513 . H5131 . 0.950 no
C513 . H5132 . 0.950 no
C540 . C541 . 1.548(6) yes
C540 . C545 . 1.552(6) yes
C540 . H5401 . 0.950 no
C541 . C542 . 1.54000(11) yes
C541 . H5411 . 0.950 no
C541 . H5412 . 0.950 no
C542 . H5421 . 0.950 no
C542 . H5422 . 0.950 no
C544 . C545 . 1.54000(11) yes
C544 . H5441 . 0.950 no
C544 . H5442 . 0.950 no
C545 . H5451 . 0.950 no
C545 . H5452 . 0.950 no
C581 . C591 . 1.422(7) yes
C581 . H5811 . 0.950 no
C581 . H5812 . 0.950 no
C581 . H5813 . 0.950 no
C591 . H5911 . 0.950 no
C591 . H5912 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Fe1 . C1 . 117.8(2) yes
P1 . Fe1 . C16 . 124.15(19) yes
C1 . Fe1 . C16 . 91.3(3) yes
P1 . Fe1 . C31 . 132.40(18) yes
C1 . Fe1 . C31 . 92.9(3) yes
C16 . Fe1 . C31 . 87.5(2) yes
P101 . Fe101 . C101 . 133.51(18) yes
P101 . Fe101 . C116 . 114.14(18) yes
C101 . Fe101 . C116 . 92.3(2) yes
P101 . Fe101 . C131 . 126.35(17) yes
C101 . Fe101 . C131 . 89.4(2) yes
C116 . Fe101 . C131 . 89.1(2) yes
Fe1 . P1 . C52 . 107.69(9) yes
Fe1 . P1 . H2 . 109.27(10) no
C52 . P1 . H2 . 94.57(10) no
Fe101 . P101 . C157 . 107.46(9) yes
Fe101 . P101 . H1 . 109.28(10) no
C157 . P101 . H1 . 94.57(10) no
C1 . N1 . C2 . 110.4(6) yes
C1 . N1 . C4 . 119.1(6) yes
C2 . N1 . C4 . 130.4(7) yes
C1 . N2 . C3 . 108.8(6) yes
C1 . N2 . B1 . 124.0(6) yes
C3 . N2 . B1 . 127.1(6) yes
C16 . N3 . C17 . 110.4(5) yes
C16 . N3 . C19 . 118.4(5) yes
C17 . N3 . C19 . 129.7(6) yes
C16 . N4 . C18 . 109.0(5) yes
C16 . N4 . B1 . 118.6(5) yes
C18 . N4 . B1 . 130.7(5) yes
C31 . N5 . C33 . 111.0(5) yes
C31 . N5 . C34 . 122.7(5) yes
C33 . N5 . C34 . 125.8(5) yes
C31 . N6 . C32 . 108.9(5) yes
C31 . N6 . B1 . 124.0(5) yes
C32 . N6 . B1 . 125.4(5) yes
C101 . N101 . C102 . 111.1(5) yes
C101 . N101 . C105 . 124.4(5) yes
C102 . N101 . C105 . 124.4(5) yes
C101 . N102 . C103 . 108.4(5) yes
C101 . N102 . B101 . 126.1(5) yes
C103 . N102 . B101 . 125.4(5) yes
C116 . N103 . C117 . 112.2(5) yes
C116 . N103 . C119 . 119.6(5) yes
C117 . N103 . C119 . 128.0(5) yes
C116 . N104 . C118 . 109.3(5) yes
C116 . N104 . B101 . 118.9(5) yes
C118 . N104 . B101 . 131.2(5) yes
C131 . N105 . C132 . 111.1(5) yes
C131 . N105 . C134 . 121.7(5) yes
C132 . N105 . C134 . 127.1(5) yes
C131 . N106 . C133 . 109.9(5) yes
C131 . N106 . B101 . 120.5(5) yes
C133 . N106 . B101 . 129.6(5) yes
Fe1 . C1 . N2 . 113.3(5) yes
Fe1 . C1 . N1 . 141.0(6) yes
N2 . C1 . N1 . 105.6(6) yes
N1 . C2 . C3 . 106.9(7) yes
N1 . C2 . C10 . 125.4(7) yes
C3 . C2 . C10 . 127.7(7) yes
N2 . C3 . C2 . 108.3(7) yes
N2 . C3 . H31 . 126.2 no
C2 . C3 . H31 . 125.5 no
N1 . C4 . C5 . 112.3(7) yes
N1 . C4 . C9 . 112.5(6) yes
C5 . C4 . C9 . 113.7(7) yes
N1 . C4 . H41 . 106.1 no
C5 . C4 . H41 . 106.6 no
C9 . C4 . H41 . 104.8 no
C4 . C5 . C6 . 110.0(8) yes
C4 . C5 . H51 . 109.5 no
C6 . C5 . H51 . 108.7 no
C4 . C5 . H52 . 108.5 no
C6 . C5 . H52 . 110.6 no
H51 . C5 . H52 . 109.5 no
C5 . C6 . C7 . 114.1(9) yes
C5 . C6 . H61 . 108.0 no
C7 . C6 . H61 . 107.1 no
C5 . C6 . H62 . 109.1 no
C7 . C6 . H62 . 109.0 no
H61 . C6 . H62 . 109.5 no
C6 . C7 . C8 . 111.4(9) yes
C6 . C7 . H71 . 106.9 no
C8 . C7 . H71 . 107.8 no
C6 . C7 . H72 . 110.6 no
C8 . C7 . H72 . 110.6 no
H71 . C7 . H72 . 109.5 no
C7 . C8 . C9 . 112.7(8) yes
C7 . C8 . H81 . 108.5 no
C9 . C8 . H81 . 109.9 no
C7 . C8 . H82 . 108.5 no
C9 . C8 . H82 . 107.7 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C4 . 109.0(7) yes
C8 . C9 . H91 . 111.3 no
C4 . C9 . H91 . 111.0 no
C8 . C9 . H92 . 108.1 no
C4 . C9 . H92 . 107.9 no
H91 . C9 . H92 . 109.5 no
C2 . C10 . C11 . 106.0(6) yes
C2 . C10 . C15 . 110.7(6) yes
C11 . C10 . C15 . 104.0(8) yes
C2 . C10 . C15 . 110.7(6) yes
C2 . C10 . C511 . 115.4(6) yes
C15 . C10 . C511 . 121.6(8) yes
C10 . C11 . C12 . 107.72(7) yes
C10 . C11 . H111 . 109.4 no
C12 . C11 . H111 . 108.4 no
C10 . C11 . H112 . 110.7 no
C12 . C11 . H112 . 111.0 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . C13 . 102.87(7) yes
C11 . C12 . H121 . 109.8 no
C13 . C12 . H121 . 108.7 no
C11 . C12 . H122 . 112.4 no
C13 . C12 . H122 . 113.4 no
H121 . C12 . H122 . 109.5 no
C12 . C13 . C14 . 107.65(7) yes
C12 . C13 . H131 . 110.8 no
C14 . C13 . H131 . 111.9 no
C12 . C13 . H132 . 107.5 no
C14 . C13 . H132 . 109.4 no
H131 . C13 . H132 . 109.5 no
C13 . C14 . C15 . 103.3(9) yes
C13 . C14 . H141 . 110.4 no
C15 . C14 . H141 . 111.6 no
C13 . C14 . H142 . 110.8 no
C15 . C14 . H142 . 111.2 no
H141 . C14 . H142 . 109.5 no
C15 . C14 . C513 . 110.5(10) yes
C15 . C14 . H143 . 109.9 no
C513 . C14 . H143 . 109.5 no
C15 . C14 . H144 . 109.5 no
C513 . C14 . H144 . 107.9 no
H143 . C14 . H144 . 109.5 no
C14 . C15 . C10 . 109.9(7) yes
C14 . C15 . H151 . 109.7 no
C10 . C15 . H151 . 109.9 no
C14 . C15 . H152 . 109.5 no
C10 . C15 . H152 . 108.4 no
H151 . C15 . H152 . 109.5 no
Fe1 . C16 . N3 . 135.9(5) yes
Fe1 . C16 . N4 . 118.2(5) yes
N3 . C16 . N4 . 105.1(5) yes
N3 . C17 . C18 . 106.5(6) yes
N3 . C17 . C25 . 123.7(6) yes
C18 . C17 . C25 . 129.7(6) yes
N4 . C18 . C17 . 109.0(6) yes
N4 . C18 . H181 . 125.6 no
C17 . C18 . H181 . 125.4 no
N3 . C19 . C20 . 115.8(5) yes
N3 . C19 . C24 . 111.4(5) yes
C20 . C19 . C24 . 112.5(6) yes
N3 . C19 . H191 . 105.9 no
C20 . C19 . H191 . 105.3 no
C24 . C19 . H191 . 104.9 no
C19 . C20 . C21 . 108.9(5) yes
C19 . C20 . H201 . 109.3 no
C21 . C20 . H201 . 110.7 no
C19 . C20 . H202 . 109.4 no
C21 . C20 . H202 . 109.0 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 110.9(6) yes
C20 . C21 . H211 . 108.3 no
C22 . C21 . H211 . 107.8 no
C20 . C21 . H212 . 110.0 no
C22 . C21 . H212 . 110.3 no
H211 . C21 . H212 . 109.5 no
C21 . C22 . C23 . 112.4(6) yes
C21 . C22 . H221 . 109.8 no
C23 . C22 . H221 . 109.8 no
C21 . C22 . H222 . 107.4 no
C23 . C22 . H222 . 107.9 no
H221 . C22 . H222 . 109.5 no
C22 . C23 . C24 . 111.3(6) yes
C22 . C23 . H231 . 108.1 no
C24 . C23 . H231 . 108.3 no
C22 . C23 . H232 . 109.6 no
C24 . C23 . H232 . 110.0 no
H231 . C23 . H232 . 109.5 no
C23 . C24 . C19 . 110.0(6) yes
C23 . C24 . H241 . 110.1 no
C19 . C24 . H241 . 109.8 no
C23 . C24 . H242 . 108.8 no
C19 . C24 . H242 . 108.6 no
H241 . C24 . H242 . 109.5 no
C17 . C25 . C26 . 112.4(6) yes
C17 . C25 . C30 . 112.3(5) yes
C26 . C25 . C30 . 107.5(5) yes
C17 . C25 . H251 . 107.8 no
C26 . C25 . H251 . 108.6 no
C30 . C25 . H251 . 108.2 no
C25 . C26 . C27 . 112.7(6) yes
C25 . C26 . H261 . 108.0 no
C27 . C26 . H261 . 108.6 no
C25 . C26 . H262 . 108.9 no
C27 . C26 . H262 . 109.2 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . C28 . 112.1(6) yes
C26 . C27 . H271 . 108.9 no
C28 . C27 . H271 . 108.2 no
C26 . C27 . H272 . 108.7 no
C28 . C27 . H272 . 109.4 no
H271 . C27 . H272 . 109.5 no
C27 . C28 . C29 . 112.3(6) yes
C27 . C28 . H281 . 108.4 no
C29 . C28 . H281 . 108.4 no
C27 . C28 . H282 . 109.6 no
C29 . C28 . H282 . 108.7 no
H281 . C28 . H282 . 109.5 no
C28 . C29 . C30 . 111.1(6) yes
C28 . C29 . H291 . 110.2 no
C30 . C29 . H291 . 109.6 no
C28 . C29 . H292 . 108.2 no
C30 . C29 . H292 . 108.1 no
H291 . C29 . H292 . 109.5 no
C29 . C30 . C25 . 110.6(6) yes
C29 . C30 . H301 . 109.8 no
C25 . C30 . H301 . 109.4 no
C29 . C30 . H302 . 108.9 no
C25 . C30 . H302 . 108.6 no
H301 . C30 . H302 . 109.5 no
Fe1 . C31 . N6 . 112.4(4) yes
Fe1 . C31 . N5 . 139.2(5) yes
N6 . C31 . N5 . 105.7(5) yes
N6 . C32 . C33 . 109.1(6) yes
N6 . C32 . H321 . 125.6 no
C33 . C32 . H321 . 125.3 no
N5 . C33 . C32 . 105.2(6) yes
N5 . C33 . C40 . 125.4(5) yes
C32 . C33 . C40 . 129.1(6) yes
N5 . C34 . C35 . 110.3(5) yes
N5 . C34 . C39 . 112.3(5) yes
C35 . C34 . C39 . 111.0(5) yes
N5 . C34 . H341 . 107.5 no
C35 . C34 . H341 . 107.7 no
C39 . C34 . H341 . 107.8 no
C34 . C35 . C36 . 111.0(5) yes
C34 . C35 . H351 . 109.4 no
C36 . C35 . H351 . 110.0 no
C34 . C35 . H352 . 108.5 no
C36 . C35 . H352 . 108.4 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . C37 . 112.9(6) yes
C35 . C36 . H361 . 107.8 no
C37 . C36 . H361 . 108.5 no
C35 . C36 . H362 . 109.1 no
C37 . C36 . H362 . 109.0 no
H361 . C36 . H362 . 109.5 no
C36 . C37 . C38 . 110.8(6) yes
C36 . C37 . H371 . 109.2 no
C38 . C37 . H371 . 108.7 no
C36 . C37 . H372 . 109.0 no
C38 . C37 . H372 . 109.7 no
H371 . C37 . H372 . 109.5 no
C37 . C38 . C39 . 110.9(5) yes
C37 . C38 . H381 . 109.6 no
C39 . C38 . H381 . 108.7 no
C37 . C38 . H382 . 108.9 no
C39 . C38 . H382 . 109.2 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . C34 . 112.1(6) yes
C38 . C39 . H391 . 109.2 no
C34 . C39 . H391 . 109.0 no
C38 . C39 . H392 . 108.8 no
C34 . C39 . H392 . 108.3 no
H391 . C39 . H392 . 109.5 no
C33 . C40 . C41 . 111.2(5) yes
C33 . C40 . C45 . 110.5(5) yes
C41 . C40 . C45 . 110.4(5) yes
C33 . C40 . H401 . 108.7 no
C41 . C40 . H401 . 107.6 no
C45 . C40 . H401 . 108.3 no
C40 . C41 . C42 . 112.5(6) yes
C40 . C41 . H411 . 109.8 no
C42 . C41 . H411 . 110.6 no
C40 . C41 . H412 . 106.7 no
C42 . C41 . H412 . 107.6 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . C43 . 110.6(6) yes
C41 . C42 . H421 . 109.9 no
C43 . C42 . H421 . 109.3 no
C41 . C42 . H422 . 108.3 no
C43 . C42 . H422 . 109.3 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 111.2(6) yes
C42 . C43 . H431 . 109.9 no
C44 . C43 . H431 . 110.2 no
C42 . C43 . H432 . 108.4 no
C44 . C43 . H432 . 107.6 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . C45 . 110.7(6) yes
C43 . C44 . H441 . 109.5 no
C45 . C44 . H441 . 110.2 no
C43 . C44 . H442 . 108.3 no
C45 . C44 . H442 . 108.7 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . C40 . 111.9(5) yes
C44 . C45 . H451 . 108.6 no
C40 . C45 . H451 . 107.7 no
C44 . C45 . H452 . 109.6 no
C40 . C45 . H452 . 109.5 no
H451 . C45 . H452 . 109.5 no
C47 . C46 . C51 . 115.1(6) yes
C47 . C46 . B1 . 123.7(6) yes
C51 . C46 . B1 . 120.6(6) yes
C46 . C47 . C48 . 122.7(6) yes
C46 . C47 . H471 . 118.4 no
C48 . C47 . H471 . 118.9 no
C47 . C48 . C49 . 119.5(7) yes
C47 . C48 . H481 . 120.6 no
C49 . C48 . H481 . 119.9 no
C48 . C49 . C50 . 119.4(7) yes
C48 . C49 . H491 . 120.2 no
C50 . C49 . H491 . 120.4 no
C49 . C50 . C51 . 120.3(7) yes
C49 . C50 . H501 . 119.7 no
C51 . C50 . H501 . 120.0 no
C46 . C51 . C50 . 123.0(7) yes
C46 . C51 . H511 . 118.0 no
C50 . C51 . H511 . 119.0 no
P1 . C52 . C53 . 124.4(4) yes
P1 . C52 . C57 . 119.0(4) yes
C53 . C52 . C57 . 116.6(6) yes
C52 . C53 . C54 . 121.6(6) yes
C52 . C53 . H531 . 118.5 no
C54 . C53 . H531 . 119.9 no
C53 . C54 . C55 . 121.1(7) yes
C53 . C54 . H541 . 119.5 no
C55 . C54 . H541 . 119.3 no
C54 . C55 . C56 . 118.9(6) yes
C54 . C55 . H551 . 120.3 no
C56 . C55 . H551 . 120.8 no
C55 . C56 . C57 . 119.7(7) yes
C55 . C56 . H561 . 120.0 no
C57 . C56 . H561 . 120.3 no
C52 . C57 . C56 . 122.1(7) yes
C52 . C57 . H571 . 118.7 no
C56 . C57 . H571 . 119.2 no
C59 . C58 . H581 . 109.6 no
C59 . C58 . H582 . 110.2 no
H581 . C58 . H582 . 109.5 no
C59 . C58 . H583 . 108.6 no
H581 . C58 . H583 . 109.5 no
H582 . C58 . H583 . 109.5 no
C58 . C59 . C60 . 93.84(7) yes
C58 . C59 . H591 . 112.4 no
C60 . C59 . H591 . 112.8 no
C58 . C59 . H592 . 114.0 no
C60 . C59 . H592 . 113.7 no
H591 . C59 . H592 . 109.5 no
C59 . C60 . C61 . 121.87(7) yes
C59 . C60 . H603 . 106.5 no
C61 . C60 . H603 . 106.4 no
C59 . C60 . H604 . 106.6 no
C61 . C60 . H604 . 105.7 no
H603 . C60 . H604 . 109.5 no
C61 . C60 . C591 . 121.89(7) yes
C61 . C60 . H601 . 106.8 no
C591 . C60 . H601 . 106.0 no
C61 . C60 . H602 . 105.9 no
C591 . C60 . H602 . 106.4 no
H601 . C60 . H602 . 109.5 no
C60 . C61 . C62 . 93.85(5) yes
C60 . C61 . H611 . 112.7 no
C62 . C61 . H611 . 112.2 no
C60 . C61 . H612 . 113.6 no
C62 . C61 . H612 . 114.3 no
H611 . C61 . H612 . 109.5 no
C61 . C62 . H621 . 109.4 no
C61 . C62 . H622 . 110.5 no
H621 . C62 . H622 . 109.5 no
C61 . C62 . H623 . 108.5 no
H621 . C62 . H623 . 109.5 no
H622 . C62 . H623 . 109.5 no
Fe101 . C101 . N102 . 112.0(4) yes
Fe101 . C101 . N101 . 141.8(5) yes
N102 . C101 . N101 . 106.2(5) yes
N101 . C102 . C103 . 104.9(5) yes
N101 . C102 . C111 . 125.6(5) yes
C103 . C102 . C111 . 129.2(6) yes
N102 . C103 . C102 . 109.3(6) yes
N102 . C103 . H1031 . 125.6 no
C102 . C103 . H1031 . 125.2 no
C105 . C104 . C109 . 113.8(6) yes
C105 . C104 . H1041 . 108.4 no
C109 . C104 . H1041 . 109.8 no
C105 . C104 . H1042 . 107.7 no
C109 . C104 . H1042 . 107.6 no
H1041 . C104 . H1042 . 109.5 no
N101 . C105 . C104 . 113.9(5) yes
N101 . C105 . C106 . 113.3(5) yes
C104 . C105 . C106 . 115.9(6) yes
N101 . C105 . H1051 . 104.4 no
C104 . C105 . H1051 . 104.0 no
C106 . C105 . H1051 . 103.7 no
C105 . C106 . C107 . 113.0(6) yes
C105 . C106 . H1061 . 109.1 no
C107 . C106 . H1061 . 109.3 no
C105 . C106 . H1062 . 107.9 no
C107 . C106 . H1062 . 108.0 no
H1061 . C106 . H1062 . 109.5 no
C106 . C107 . C108 . 113.0(6) yes
C106 . C107 . H1071 . 107.6 no
C108 . C107 . H1071 . 107.1 no
C106 . C107 . H1072 . 109.9 no
C108 . C107 . H1072 . 109.7 no
H1071 . C107 . H1072 . 109.5 no
C107 . C108 . C109 . 111.4(6) yes
C107 . C108 . H1081 . 109.9 no
C109 . C108 . H1081 . 110.9 no
C107 . C108 . H1082 . 107.6 no
C109 . C108 . H1082 . 107.4 no
H1081 . C108 . H1082 . 109.5 no
C104 . C109 . C108 . 112.2(6) yes
C104 . C109 . H1091 . 108.2 no
C108 . C109 . H1091 . 107.6 no
C104 . C109 . H1092 . 109.7 no
C108 . C109 . H1092 . 109.7 no
H1091 . C109 . H1092 . 109.5 no
C111 . C110 . C115 . 112.5(6) yes
C111 . C110 . H1101 . 108.0 no
C115 . C110 . H1101 . 108.3 no
C111 . C110 . H1102 . 109.4 no
C115 . C110 . H1102 . 109.1 no
H1101 . C110 . H1102 . 109.5 no
C110 . C111 . C102 . 111.7(5) yes
C110 . C111 . C112 . 109.3(6) yes
C102 . C111 . C112 . 111.5(5) yes
C110 . C111 . H1111 . 108.3 no
C102 . C111 . H1111 . 108.3 no
C112 . C111 . H1111 . 107.6 no
C111 . C112 . C113 . 111.1(6) yes
C111 . C112 . H1121 . 107.6 no
C113 . C112 . H1121 . 108.0 no
C111 . C112 . H1122 . 110.0 no
C113 . C112 . H1122 . 110.6 no
H1121 . C112 . H1122 . 109.5 no
C112 . C113 . C114 . 111.9(6) yes
C112 . C113 . H1131 . 109.8 no
C114 . C113 . H1131 . 109.5 no
C112 . C113 . H1132 . 108.1 no
C114 . C113 . H1132 . 108.1 no
H1131 . C113 . H1132 . 109.5 no
C113 . C114 . C115 . 111.8(6) yes
C113 . C114 . H1141 . 107.6 no
C115 . C114 . H1141 . 107.3 no
C113 . C114 . H1142 . 110.4 no
C115 . C114 . H1142 . 110.2 no
H1141 . C114 . H1142 . 109.5 no
C114 . C115 . C110 . 110.3(6) yes
C114 . C115 . H1151 . 110.0 no
C110 . C115 . H1151 . 110.4 no
C114 . C115 . H1152 . 107.9 no
C110 . C115 . H1152 . 108.7 no
H1151 . C115 . H1152 . 109.5 no
Fe101 . C116 . N104 . 117.4(4) yes
Fe101 . C116 . N103 . 137.1(5) yes
N104 . C116 . N103 . 104.8(5) yes
N103 . C117 . C118 . 104.8(5) yes
N103 . C117 . C125 . 125.0(6) yes
C118 . C117 . C125 . 130.1(6) yes
N104 . C118 . C117 . 108.8(5) yes
N104 . C118 . H1181 . 125.5 no
C117 . C118 . H1181 . 125.7 no
N103 . C119 . C120 . 114.5(5) yes
N103 . C119 . C121 . 112.0(5) yes
C120 . C119 . C121 . 112.9(6) yes
N103 . C119 . H1191 . 105.8 no
C120 . C119 . H1191 . 105.2 no
C121 . C119 . H1191 . 105.5 no
C119 . C120 . C122 . 110.3(6) yes
C119 . C120 . H1201 . 108.3 no
C122 . C120 . H1201 . 108.5 no
C119 . C120 . H1202 . 109.2 no
C122 . C120 . H1202 . 111.0 no
H1201 . C120 . H1202 . 109.5 no
C119 . C121 . C123 . 107.8(6) yes
C119 . C121 . H1211 . 109.5 no
C123 . C121 . H1211 . 110.8 no
C119 . C121 . H1212 . 109.2 no
C123 . C121 . H1212 . 110.0 no
H1211 . C121 . H1212 . 109.5 no
C120 . C122 . C124 . 109.6(7) yes
C120 . C122 . H1221 . 108.5 no
C124 . C122 . H1221 . 108.3 no
C120 . C122 . H1222 . 109.7 no
C124 . C122 . H1222 . 111.2 no
H1221 . C122 . H1222 . 109.5 no
C121 . C123 . C124 . 113.5(7) yes
C121 . C123 . H1231 . 109.0 no
C124 . C123 . H1231 . 109.0 no
C121 . C123 . H1232 . 108.3 no
C124 . C123 . H1232 . 107.5 no
H1231 . C123 . H1232 . 109.5 no
C122 . C124 . C123 . 110.8(7) yes
C122 . C124 . H1241 . 108.1 no
C123 . C124 . H1241 . 108.3 no
C122 . C124 . H1242 . 109.5 no
C123 . C124 . H1242 . 110.5 no
H1241 . C124 . H1242 . 109.5 no
C117 . C125 . C126 . 113.6(5) yes
C117 . C125 . C128 . 111.9(5) yes
C126 . C125 . C128 . 110.7(5) yes
C117 . C125 . H1251 . 107.3 no
C126 . C125 . H1251 . 106.5 no
C128 . C125 . H1251 . 106.4 no
C125 . C126 . C127 . 109.8(5) yes
C125 . C126 . H1261 . 109.8 no
C127 . C126 . H1261 . 110.9 no
C125 . C126 . H1262 . 107.9 no
C127 . C126 . H1262 . 108.9 no
H1261 . C126 . H1262 . 109.5 no
C126 . C127 . C130 . 111.0(6) yes
C126 . C127 . H1271 . 109.5 no
C130 . C127 . H1271 . 110.1 no
C126 . C127 . H1272 . 108.6 no
C130 . C127 . H1272 . 108.1 no
H1271 . C127 . H1272 . 109.5 no
C125 . C128 . C129 . 110.1(5) yes
C125 . C128 . H1281 . 107.5 no
C129 . C128 . H1281 . 107.8 no
C125 . C128 . H1282 . 110.3 no
C129 . C128 . H1282 . 111.6 no
H1281 . C128 . H1282 . 109.5 no
C128 . C129 . C130 . 112.0(6) yes
C128 . C129 . H1291 . 107.8 no
C130 . C129 . H1291 . 107.8 no
C128 . C129 . H1292 . 109.3 no
C130 . C129 . H1292 . 110.4 no
H1291 . C129 . H1292 . 109.5 no
C127 . C130 . C129 . 112.2(6) yes
C127 . C130 . H1301 . 107.7 no
C129 . C130 . H1301 . 107.3 no
C127 . C130 . H1302 . 110.0 no
C129 . C130 . H1302 . 110.2 no
H1301 . C130 . H1302 . 109.5 no
Fe101 . C131 . N105 . 139.3(4) yes
Fe101 . C131 . N106 . 116.3(4) yes
N105 . C131 . N106 . 104.4(5) yes
N105 . C132 . C133 . 105.9(5) yes
N105 . C132 . C140 . 123.1(5) yes
C133 . C132 . C140 . 128.9(6) yes
N105 . C132 . C133 . 105.9(5) yes
N105 . C132 . C540 . 121.4(6) yes
C133 . C132 . C540 . 129.8(6) yes
N106 . C133 . C132 . 108.6(5) yes
N106 . C133 . H1331 . 126.0 no
C132 . C133 . H1331 . 125.4 no
N105 . C134 . C135 . 111.2(5) yes
N105 . C134 . C136 . 113.2(5) yes
C135 . C134 . C136 . 110.4(5) yes
N105 . C134 . H1341 . 107.6 no
C135 . C134 . H1341 . 107.2 no
C136 . C134 . H1341 . 106.9 no
C134 . C135 . C137 . 111.6(6) yes
C134 . C135 . H1351 . 109.0 no
C137 . C135 . H1351 . 109.4 no
C134 . C135 . H1352 . 108.4 no
C137 . C135 . H1352 . 108.9 no
H1351 . C135 . H1352 . 109.5 no
C134 . C136 . C138 . 110.9(6) yes
C134 . C136 . H1361 . 109.6 no
C138 . C136 . H1361 . 110.1 no
C134 . C136 . H1362 . 107.9 no
C138 . C136 . H1362 . 108.8 no
H1361 . C136 . H1362 . 109.5 no
C135 . C137 . C139 . 111.1(6) yes
C135 . C137 . H1371 . 108.6 no
C139 . C137 . H1371 . 108.3 no
C135 . C137 . H1372 . 109.9 no
C139 . C137 . H1372 . 109.5 no
H1371 . C137 . H1372 . 109.5 no
C136 . C138 . C139 . 111.6(5) yes
C136 . C138 . H1381 . 108.9 no
C139 . C138 . H1381 . 109.1 no
C136 . C138 . H1382 . 109.2 no
C139 . C138 . H1382 . 108.6 no
H1381 . C138 . H1382 . 109.5 no
C138 . C139 . C137 . 112.4(6) yes
C138 . C139 . H1391 . 109.8 no
C137 . C139 . H1391 . 109.1 no
C138 . C139 . H1392 . 108.3 no
C137 . C139 . H1392 . 107.7 no
H1391 . C139 . H1392 . 109.5 no
C132 . C140 . C141 . 106.6(6) yes
C132 . C140 . C145 . 113.5(6) yes
C141 . C140 . C145 . 109.99(7) yes
C132 . C140 . H1401 . 108.5 no
C141 . C140 . H1401 . 109.9 no
C145 . C140 . H1401 . 108.3 no
C140 . C141 . C142 . 109.60(7) yes
C140 . C141 . H1411 . 110.2 no
C142 . C141 . H1411 . 109.0 no
C140 . C141 . H1412 . 108.7 no
C142 . C141 . H1412 . 109.8 no
H1411 . C141 . H1412 . 109.5 no
C141 . C142 . C143 . 113.27(7) yes
C141 . C142 . H1421 . 109.2 no
C143 . C142 . H1421 . 109.7 no
C141 . C142 . H1422 . 108.1 no
C143 . C142 . H1422 . 107.0 no
H1421 . C142 . H1422 . 109.5 no
C142 . C143 . C144 . 116.42(7) yes
C142 . C143 . H1431 . 108.8 no
C144 . C143 . H1431 . 108.1 no
C142 . C143 . H1432 . 106.0 no
C144 . C143 . H1432 . 108.0 no
H1431 . C143 . H1432 . 109.5 no
C542 . C143 . C544 . 116.39(7) yes
C542 . C143 . H1433 . 108.2 no
C544 . C143 . H1433 . 108.0 no
C542 . C143 . H1434 . 107.5 no
C544 . C143 . H1434 . 107.2 no
H1433 . C143 . H1434 . 109.5 no
C143 . C144 . C145 . 113.27(7) yes
C143 . C144 . H1441 . 108.2 no
C145 . C144 . H1441 . 108.8 no
C143 . C144 . H1442 . 108.9 no
C145 . C144 . H1442 . 108.2 no
H1441 . C144 . H1442 . 109.5 no
C144 . C145 . C140 . 109.62(7) yes
C144 . C145 . H1451 . 109.1 no
C140 . C145 . H1451 . 108.5 no
C144 . C145 . H1452 . 110.2 no
C140 . C145 . H1452 . 109.9 no
H1451 . C145 . H1452 . 109.5 no
C147 . C146 . C151 . 116.1(6) yes
C147 . C146 . B101 . 120.0(6) yes
C151 . C146 . B101 . 122.6(6) yes
C146 . C147 . C148 . 122.0(6) yes
C146 . C147 . H1471 . 118.3 no
C148 . C147 . H1471 . 119.7 no
C147 . C148 . C149 . 120.2(7) yes
C147 . C148 . H1481 . 119.5 no
C149 . C148 . H1481 . 120.3 no
C148 . C149 . C150 . 119.0(6) yes
C148 . C149 . H1491 . 120.3 no
C150 . C149 . H1491 . 120.7 no
C149 . C150 . C151 . 120.7(6) yes
C149 . C150 . H1501 . 119.4 no
C151 . C150 . H1501 . 119.9 no
C146 . C151 . C150 . 121.9(7) yes
C146 . C151 . H1511 . 118.6 no
C150 . C151 . H1511 . 119.4 no
C153 . C152 . C157 . 122.3(6) yes
C153 . C152 . H1521 . 119.4 no
C157 . C152 . H1521 . 118.3 no
C152 . C153 . C154 . 119.1(7) yes
C152 . C153 . H1531 . 120.4 no
C154 . C153 . H1531 . 120.4 no
C153 . C154 . C155 . 118.6(7) yes
C153 . C154 . H1541 . 120.5 no
C155 . C154 . H1541 . 120.9 no
C154 . C155 . C156 . 121.7(8) yes
C154 . C155 . H1551 . 118.8 no
C156 . C155 . H1551 . 119.5 no
C155 . C156 . C157 . 120.6(7) yes
C155 . C156 . H1561 . 120.7 no
C157 . C156 . H1561 . 118.6 no
P101 . C157 . C152 . 120.4(4) yes
P101 . C157 . C156 . 122.0(4) yes
C152 . C157 . C156 . 117.6(6) yes
C10 . C511 . C512 . 107.68(7) yes
C10 . C511 . H5111 . 109.5 no
C512 . C511 . H5111 . 109.1 no
C10 . C511 . H5112 . 111.3 no
C512 . C511 . H5112 . 109.7 no
H5111 . C511 . H5112 . 109.5 no
C511 . C512 . C513 . 102.88(7) yes
C511 . C512 . H5121 . 110.3 no
C513 . C512 . H5121 . 108.6 no
C511 . C512 . H5122 . 113.3 no
C513 . C512 . H5122 . 112.0 no
H5121 . C512 . H5122 . 109.5 no
C512 . C513 . C14 . 107.70(7) yes
C512 . C513 . H5131 . 112.2 no
C14 . C513 . H5131 . 112.0 no
C512 . C513 . H5132 . 107.0 no
C14 . C513 . H5132 . 108.3 no
H5131 . C513 . H5132 . 109.5 no
C132 . C540 . C541 . 108.0(6) yes
C132 . C540 . C545 . 109.7(6) yes
C541 . C540 . C545 . 110.00(7) yes
C132 . C540 . H5401 . 109.1 no
C541 . C540 . H5401 . 109.7 no
C545 . C540 . H5401 . 110.3 no
C540 . C541 . C542 . 109.60(7) yes
C540 . C541 . H5411 . 109.3 no
C542 . C541 . H5411 . 108.4 no
C540 . C541 . H5412 . 109.8 no
C542 . C541 . H5412 . 110.2 no
H5411 . C541 . H5412 . 109.5 no
C541 . C542 . C143 . 113.25(7) yes
C541 . C542 . H5421 . 109.5 no
C143 . C542 . H5421 . 108.6 no
C541 . C542 . H5422 . 107.5 no
C143 . C542 . H5422 . 108.4 no
H5421 . C542 . H5422 . 109.5 no
C143 . C544 . C545 . 113.25(7) yes
C143 . C544 . H5441 . 109.1 no
C545 . C544 . H5441 . 109.0 no
C143 . C544 . H5442 . 108.2 no
C545 . C544 . H5442 . 107.7 no
H5441 . C544 . H5442 . 109.5 no
C544 . C545 . C540 . 109.63(7) yes
C544 . C545 . H5451 . 108.6 no
C540 . C545 . H5451 . 109.9 no
C544 . C545 . H5452 . 110.4 no
C540 . C545 . H5452 . 108.8 no
H5451 . C545 . H5452 . 109.5 no
C591 . C581 . H5811 . 109.4 no
C591 . C581 . H5812 . 109.1 no
H5811 . C581 . H5812 . 109.5 no
C591 . C581 . H5813 . 109.9 no
H5811 . C581 . H5813 . 109.5 no
H5812 . C581 . H5813 . 109.5 no
C60 . C591 . C581 . 93.83(7) yes
C60 . C591 . H5911 . 113.3 no
C581 . C591 . H5911 . 113.7 no
C60 . C591 . H5912 . 113.1 no
C581 . C591 . H5912 . 112.9 no
H5911 . C591 . H5912 . 109.5 no
C46 . B1 . N4 . 117.4(6) yes
C46 . B1 . N6 . 111.9(5) yes
N4 . B1 . N6 . 103.5(5) yes
C46 . B1 . N2 . 106.9(6) yes
N4 . B1 . N2 . 108.5(5) yes
N6 . B1 . N2 . 108.4(5) yes
C146 . B101 . N106 . 113.5(5) yes
C146 . B101 . N102 . 106.1(5) yes
N106 . B101 . N102 . 106.9(4) yes
C146 . B101 . N104 . 116.9(5) yes
N106 . B101 . N104 . 104.8(5) yes
N102 . B101 . N104 . 108.1(5) yes


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
C101 Fe101 P101 C157 44.0(3) . . . . no
C116 Fe101 P101 C157 -75.1(3) . . . . no
C131 Fe101 P101 C157 176.9(3) . . . . no
P101 Fe101 C101 N101 11.5(8) . . . . no
P101 Fe101 C101 N102 -167.1(3) . . . . no
C116 Fe101 C101 N101 138.6(7) . . . . no
C116 Fe101 C101 N102 -40.0(4) . . . . no
C131 Fe101 C101 N101 -132.4(7) . . . . no
C131 Fe101 C101 N102 49.1(4) . . . . no
P101 Fe101 C116 N103 -5.1(7) . . . . no
P101 Fe101 C116 N104 -173.4(4) . . . . no
C101 Fe101 C116 N103 -145.8(7) . . . . no
C101 Fe101 C116 N104 46.0(5) . . . . no
C131 Fe101 C116 N103 124.9(7) . . . . no
C131 Fe101 C116 N104 -43.4(5) . . . . no
P101 Fe101 C131 N105 -19.2(8) . . . . no
P101 Fe101 C131 N106 162.1(3) . . . . no
C101 Fe101 C131 N105 128.8(7) . . . . no
C101 Fe101 C131 N106 -49.9(4) . . . . no
C116 Fe101 C131 N105 -138.9(7) . . . . no
C116 Fe101 C131 N106 42.4(4) . . . . no
C1 Fe1 C16 N3 -148.8(7) . . . . no
C1 Fe1 C16 N4 43.4(6) . . . . no
C31 Fe1 C16 N3 118.4(7) . . . . no
C31 Fe1 C16 N4 -49.4(6) . . . . no
C1 Fe1 P1 C52 79.0(3) . . . . no
C16 Fe1 P1 C52 -33.9(4) . . . . no
C31 Fe1 P1 C52 -157.1(4) . . . . no
P1 Fe1 C1 N1 1.7(9) . . . . no
P1 Fe1 C1 N2 -174.4(4) . . . . no
C16 Fe1 C1 N1 132.0(8) . . . . no
C16 Fe1 C1 N2 -44.1(5) . . . . no
C31 Fe1 C1 N1 -140.5(8) . . . . no
C31 Fe1 C1 N2 43.5(5) . . . . no
P1 Fe1 C16 N3 -23.4(8) . . . . no
P1 Fe1 C16 N4 168.8(4) . . . . no
C1 Fe1 C31 N6 -46.1(5) . . . . no
C16 Fe1 C31 N5 -112.9(8) . . . . no
C16 Fe1 C31 N6 45.1(5) . . . . no
C1 Fe1 C31 N5 156.0(8) . . . . no
P1 Fe1 C31 N5 23.3(9) . . . . no
P1 Fe1 C31 N6 -178.8(3) . . . . no
Fe101 P101 C157 C152 24.5(5) . . . . no
Fe101 P101 C157 C156 -156.6(5) . . . . no
Fe1 P1 C52 C53 -23.8(7) . . . . no
Fe1 P1 C52 C57 158.5(5) . . . . no
C102 N101 C101 Fe101 -176.1(5) . . . . no
C102 N101 C101 N102 2.5(6) . . . . no
C101 N101 C105 C106 40.6(8) . . . . no
C102 N101 C105 C104 81.4(8) . . . . no
C102 N101 C105 C106 -143.4(6) . . . . no
C101 N101 C102 C103 -2.2(7) . . . . no
C101 N101 C102 C111 -176.3(6) . . . . no
C105 N101 C102 C103 -178.6(5) . . . . no
C105 N101 C102 C111 7.2(9) . . . . no
C101 N101 C105 C104 -94.6(7) . . . . no
C105 N101 C101 Fe101 0.4(10) . . . . no
C105 N101 C101 N102 179.0(5) . . . . no
C103 N102 C101 Fe101 177.2(4) . . . . no
C103 N102 C101 N101 -1.9(6) . . . . no
B101 N102 C101 Fe101 -5.4(7) . . . . no
B101 N102 C101 N101 175.5(5) . . . . no
C101 N102 C103 C102 0.6(6) . . . . no
C103 N102 B101 C146 3.3(7) . . . . no
B101 N102 C103 C102 -176.8(5) . . . . no
C101 N102 B101 N104 60.2(7) . . . . no
C101 N102 B101 N106 -52.3(7) . . . . no
C101 N102 B101 C146 -173.7(5) . . . . no
C103 N102 B101 N104 -122.9(6) . . . . no
C103 N102 B101 N106 124.7(6) . . . . no
C117 N103 C116 N104 1.6(7) . . . . no
C119 N103 C116 Fe101 8.3(9) . . . . no
C119 N103 C116 N104 177.6(5) . . . . no
C116 N103 C117 C118 -0.3(7) . . . . no
C116 N103 C117 C125 -177.4(6) . . . . no
C119 N103 C117 C118 -175.8(6) . . . . no
C119 N103 C117 C125 7.0(10) . . . . no
C116 N103 C119 C120 121.4(6) . . . . no
C117 N103 C116 Fe101 -167.7(5) . . . . no
C116 N103 C119 C121 -108.3(7) . . . . no
C117 N103 C119 C120 -63.3(8) . . . . no
C117 N103 C119 C121 67.0(8) . . . . no
B101 N104 C116 Fe101 -3.3(7) . . . . no
B101 N104 C116 N103 -175.1(5) . . . . no
C116 N104 C118 C117 2.3(7) . . . . no
C116 N104 B101 C146 -171.5(5) . . . . no
C118 N104 B101 N102 137.1(6) . . . . no
C118 N104 B101 N106 -109.1(6) . . . . no
C118 N104 B101 C146 17.6(9) . . . . no
B101 N104 C118 C117 173.8(5) . . . . no
C116 N104 B101 N102 -51.9(7) . . . . no
C116 N104 B101 N106 61.9(6) . . . . no
C118 N104 C116 Fe101 169.5(4) . . . . no
C118 N104 C116 N103 -2.3(6) . . . . no
C131 N105 C134 C135 -50.9(8) . . . . no
C131 N105 C134 C136 74.1(7) . . . . no
C132 N105 C134 C135 125.4(6) . . . . no
C132 N105 C134 C136 -109.7(7) . . . . no
C132 N105 C131 N106 -1.9(6) . . . . no
C134 N105 C131 Fe101 -3.9(10) . . . . no
C134 N105 C131 N106 174.9(5) . . . . no
C131 N105 C132 C133 -0.4(7) . . . . no
C131 N105 C132 C140 -164.9(6) . . . . no
C134 N105 C132 C133 -176.9(6) . . . . no
C132 N105 C131 Fe101 179.3(5) . . . . no
C134 N105 C132 C140 18.5(9) . . . . no
C133 N106 C131 N105 3.4(6) . . . . no
B101 N106 C131 Fe101 4.3(7) . . . . no
C133 N106 C131 Fe101 -177.5(4) . . . . no
C131 N106 C133 C132 -3.8(7) . . . . no
B101 N106 C133 C132 174.2(5) . . . . no
B101 N106 C131 N105 -174.8(5) . . . . no
C131 N106 B101 C146 167.9(5) . . . . no
C131 N106 B101 N102 51.3(7) . . . . no
C131 N106 B101 N104 -63.4(6) . . . . no
C133 N106 B101 C146 -9.9(8) . . . . no
C133 N106 B101 N102 -126.5(6) . . . . no
C133 N106 B101 N104 118.8(6) . . . . no
C2 N1 C1 Fe1 -175.5(6) . . . . no
C4 N1 C2 C10 0.6(11) . . . . no
C2 N1 C1 N2 0.8(7) . . . . no
C4 N1 C1 Fe1 3.1(11) . . . . no
C4 N1 C1 N2 179.4(5) . . . . no
C1 N1 C2 C3 -0.7(8) . . . . no
C1 N1 C2 C10 178.9(6) . . . . no
C4 N1 C2 C3 -179.0(7) . . . . no
C1 N1 C4 C5 -113.5(8) . . . . no
C1 N1 C4 C9 116.6(7) . . . . no
C2 N1 C4 C5 64.7(10) . . . . no
C2 N1 C4 C9 -65.1(10) . . . . no
B1 N2 C3 C2 175.1(6) . . . . no
C1 N2 B1 N4 55.7(7) . . . . no
C1 N2 C3 C2 0.2(7) . . . . no
C3 N2 B1 C46 9.0(8) . . . . no
C3 N2 C1 N1 -0.6(7) . . . . no
B1 N2 C1 Fe1 1.8(7) . . . . no
C1 N2 B1 N6 -56.0(7) . . . . no
C1 N2 B1 C46 -176.9(5) . . . . no
C3 N2 B1 N4 -118.4(6) . . . . no
C3 N2 B1 N6 129.9(6) . . . . no
C3 N2 C1 Fe1 176.8(4) . . . . no
B1 N2 C1 N1 -175.7(5) . . . . no
C17 N3 C16 Fe1 -167.4(6) . . . . no
C17 N3 C16 N4 1.5(7) . . . . no
C17 N3 C19 C20 -64.8(9) . . . . no
C17 N3 C19 C24 65.6(8) . . . . no
C16 N3 C17 C18 0.2(8) . . . . no
C16 N3 C17 C25 -175.4(7) . . . . no
C19 N3 C17 C18 -165.2(6) . . . . no
C19 N3 C17 C25 19.2(11) . . . . no
C16 N3 C19 C20 130.8(6) . . . . no
C19 N3 C16 Fe1 -0.1(10) . . . . no
C19 N3 C16 N4 168.7(5) . . . . no
C16 N3 C19 C24 -98.8(7) . . . . no
C18 N4 C16 Fe1 168.7(5) . . . . no
C18 N4 C16 N3 -2.6(7) . . . . no
B1 N4 C16 N3 -169.3(5) . . . . no
C16 N4 C18 C17 2.9(8) . . . . no
B1 N4 C16 Fe1 2.0(8) . . . . no
C18 N4 B1 C46 18.9(10) . . . . no
C16 N4 B1 N6 58.4(7) . . . . no
B1 N4 C18 C17 167.3(6) . . . . no
C16 N4 B1 N2 -56.6(7) . . . . no
C18 N4 B1 N6 -104.9(7) . . . . no
C16 N4 B1 C46 -177.8(6) . . . . no
C18 N4 B1 N2 140.1(6) . . . . no
C33 N5 C31 N6 -3.3(7) . . . . no
C31 N5 C34 C35 69.1(8) . . . . no
C34 N5 C31 Fe1 -16.9(11) . . . . no
C34 N5 C31 N6 -175.7(5) . . . . no
C31 N5 C33 C32 2.2(7) . . . . no
C31 N5 C33 C40 176.3(7) . . . . no
C34 N5 C33 C32 174.4(6) . . . . no
C34 N5 C33 C40 -11.5(10) . . . . no
C33 N5 C31 Fe1 155.6(6) . . . . no
C33 N5 C34 C39 133.4(6) . . . . no
C31 N5 C34 C39 -55.3(8) . . . . no
C33 N5 C34 C35 -102.3(7) . . . . no
C31 N6 C32 C33 -1.8(8) . . . . no
C31 N6 B1 C46 169.7(6) . . . . no
C32 N6 B1 N2 -144.8(6) . . . . no
C32 N6 B1 N4 100.1(7) . . . . no
C32 N6 B1 C46 -27.1(9) . . . . no
B1 N6 C32 C33 -167.1(6) . . . . no
C31 N6 B1 N2 52.1(8) . . . . no
C31 N6 B1 N4 -63.0(7) . . . . no
C32 N6 C31 Fe1 -162.2(4) . . . . no
C32 N6 C31 N5 3.1(7) . . . . no
B1 N6 C31 Fe1 3.4(8) . . . . no
B1 N6 C31 N5 168.6(5) . . . . no
N101 C102 C103 N102 0.9(6) . . . . no
C111 C102 C103 N102 174.8(6) . . . . no
N101 C102 C111 C110 83.9(7) . . . . no
N101 C102 C111 C112 -153.6(6) . . . . no
C103 C102 C111 C110 -88.9(8) . . . . no
C103 C102 C111 C112 33.7(9) . . . . no
C109 C104 C105 N101 179.5(6) . . . . no
C109 C104 C105 C106 45.5(9) . . . . no
C105 C104 C109 C108 -49.3(9) . . . . no
N101 C105 C106 C107 -179.4(6) . . . . no
C104 C105 C106 C107 -45.1(8) . . . . no
C105 C106 C107 C108 48.7(9) . . . . no
C106 C107 C108 C109 -53.3(8) . . . . no
C107 C108 C109 C104 52.9(8) . . . . no
C115 C110 C111 C102 -179.4(6) . . . . no
C115 C110 C111 C112 56.8(8) . . . . no
C111 C110 C115 C114 -56.1(8) . . . . no
C102 C111 C112 C113 -179.2(5) . . . . no
C110 C111 C112 C113 -55.3(7) . . . . no
C111 C112 C113 C114 56.1(8) . . . . no
C112 C113 C114 C115 -55.2(8) . . . . no
C113 C114 C115 C110 54.9(8) . . . . no
N103 C117 C118 N104 -1.2(7) . . . . no
C125 C117 C118 N104 175.7(6) . . . . no
C118 C117 C125 C126 48.1(10) . . . . no
N103 C117 C125 C126 -135.6(7) . . . . no
N103 C117 C125 C128 98.2(8) . . . . no
C118 C117 C125 C128 -78.2(9) . . . . no
N103 C119 C121 C123 175.4(6) . . . . no
N103 C119 C120 C122 -172.6(6) . . . . no
C121 C119 C120 C122 57.6(8) . . . . no
C120 C119 C121 C123 -53.5(8) . . . . no
C119 C120 C122 C124 -57.9(9) . . . . no
C119 C121 C123 C124 53.8(9) . . . . no
C120 C122 C124 C123 58.3(9) . . . . no
C121 C123 C124 C122 -57.6(10) . . . . no
C117 C125 C128 C129 -174.6(6) . . . . no
C117 C125 C126 C127 174.1(6) . . . . no
C128 C125 C126 C127 -59.1(8) . . . . no
C126 C125 C128 C129 57.6(8) . . . . no
C125 C126 C127 C130 57.4(8) . . . . no
C126 C127 C130 C129 -54.7(8) . . . . no
C125 C128 C129 C130 -54.3(8) . . . . no
C128 C129 C130 C127 53.7(8) . . . . no
C140 C132 C133 N106 165.8(6) . . . . no
N105 C132 C133 N106 2.5(7) . . . . no
C133 C132 C140 C141 116.4(8) . . . . no
N105 C132 C140 C141 -82.9(8) . . . . no
N105 C132 C140 C145 155.9(6) . . . . no
C133 C132 C140 C145 -4.9(10) . . . . no
C135 C134 C136 C138 -56.3(7) . . . . no
N105 C134 C135 C137 -177.0(5) . . . . no
C136 C134 C135 C137 56.4(7) . . . . no
N105 C134 C136 C138 178.2(5) . . . . no
C134 C135 C137 C139 -55.1(8) . . . . no
C134 C136 C138 C139 55.1(7) . . . . no
C135 C137 C139 C138 53.5(8) . . . . no
C136 C138 C139 C137 -54.2(8) . . . . no
C145 C140 C141 C142 -58.4(9) . . . . no
C132 C140 C145 C144 178.1(6) . . . . no
C141 C140 C145 C144 58.8(8) . . . . no
C132 C140 C141 C142 178.2(6) . . . . no
C140 C141 C142 C143 51.6(9) . . . . no
C141 C142 C143 C144 -47.0(9) . . . . no
C142 C143 C144 C145 47.3(9) . . . . no
C143 C144 C145 C140 -52.4(8) . . . . no
B101 C146 C147 C148 -170.0(6) . . . . no
C147 C146 C151 C150 2.4(9) . . . . no
B101 C146 C151 C150 169.6(6) . . . . no
C147 C146 B101 N102 76.1(7) . . . . no
C147 C146 B101 N104 -163.3(5) . . . . no
C147 C146 B101 N106 -41.0(8) . . . . no
C151 C146 C147 C148 -2.5(10) . . . . no
C151 C146 B101 N104 30.1(8) . . . . no
C151 C146 B101 N106 152.4(6) . . . . no
C151 C146 B101 N102 -90.6(7) . . . . no
C146 C147 C148 C149 0.4(11) . . . . no
C147 C148 C149 C150 2.1(10) . . . . no
C148 C149 C150 C151 -2.2(10) . . . . no
C149 C150 C151 C146 -0.1(10) . . . . no
C157 C152 C153 C154 1.8(11) . . . . no
C153 C152 C157 C156 -1.4(10) . . . . no
C153 C152 C157 P101 177.6(5) . . . . no
C152 C153 C154 C155 0.0(11) . . . . no
C153 C154 C155 C156 -2.1(12) . . . . no
C154 C155 C156 C157 2.5(12) . . . . no
C155 C156 C157 P101 -179.7(6) . . . . no
C155 C156 C157 C152 -0.7(10) . . . . no
N1 C2 C3 N2 0.3(7) . . . . no
C10 C2 C3 N2 -179.3(6) . . . . no
N1 C2 C10 C11 -133.2(9) . . . . no
N1 C2 C10 C15 114.7(8) . . . . no
C3 C2 C10 C11 46.2(10) . . . . no
C3 C2 C10 C15 -65.9(10) . . . . no
N1 C4 C5 C6 175.8(7) . . . . no
C9 C4 C5 C6 -55.0(10) . . . . no
N1 C4 C9 C8 -175.7(7) . . . . no
C5 C4 C9 C8 55.2(10) . . . . no
C4 C5 C6 C7 53.4(12) . . . . no
C5 C6 C7 C8 -52.7(13) . . . . no
C6 C7 C8 C9 52.7(13) . . . . no
C7 C8 C9 C4 -53.1(11) . . . . no
C2 C10 C11 C12 176.7(9) . . . . no
C15 C10 C11 C12 -66.6(11) . . . . no
C2 C10 C15 C14 -179.8(8) . . . . no
C11 C10 C15 C14 66.8(10) . . . . no
C10 C11 C12 C13 67.5(12) . . . . no
C11 C12 C13 C14 -69.5(13) . . . . no
C12 C13 C14 C15 68.4(11) . . . . no
C13 C14 C15 C10 -68.4(11) . . . . no
N3 C17 C18 N4 -1.8(8) . . . . no
C25 C17 C18 N4 173.4(7) . . . . no
N3 C17 C25 C26 79.5(8) . . . . no
N3 C17 C25 C30 -159.1(6) . . . . no
C18 C17 C25 C26 -95.0(9) . . . . no
C18 C17 C25 C30 26.4(11) . . . . no
N3 C19 C20 C21 -170.4(6) . . . . no
C24 C19 C20 C21 59.7(8) . . . . no
N3 C19 C24 C23 170.1(5) . . . . no
C20 C19 C24 C23 -57.9(7) . . . . no
C19 C20 C21 C22 -56.8(8) . . . . no
C20 C21 C22 C23 55.0(8) . . . . no
C21 C22 C23 C24 -52.8(8) . . . . no
C22 C23 C24 C19 53.2(8) . . . . no
C17 C25 C26 C27 -177.8(6) . . . . no
C30 C25 C26 C27 58.1(7) . . . . no
C17 C25 C30 C29 176.1(6) . . . . no
C26 C25 C30 C29 -59.7(8) . . . . no
C25 C26 C27 C28 -53.9(8) . . . . no
C26 C27 C28 C29 50.6(9) . . . . no
C27 C28 C29 C30 -52.7(8) . . . . no
C28 C29 C30 C25 58.7(8) . . . . no
N6 C32 C33 N5 -0.2(7) . . . . no
N6 C32 C33 C40 -174.0(7) . . . . no
N5 C33 C40 C41 -78.0(8) . . . . no
N5 C33 C40 C45 159.0(6) . . . . no
C32 C33 C40 C41 94.7(9) . . . . no
C32 C33 C40 C45 -28.4(10) . . . . no
N5 C34 C35 C36 -178.6(6) . . . . no
C39 C34 C35 C36 -53.4(8) . . . . no
N5 C34 C39 C38 179.3(5) . . . . no
C35 C34 C39 C38 55.3(7) . . . . no
C34 C35 C36 C37 54.0(8) . . . . no
C35 C36 C37 C38 -54.9(8) . . . . no
C36 C37 C38 C39 55.0(8) . . . . no
C37 C38 C39 C34 -56.2(7) . . . . no
C33 C40 C41 C42 -176.1(6) . . . . no
C45 C40 C41 C42 -53.0(8) . . . . no
C33 C40 C45 C44 176.4(6) . . . . no
C41 C40 C45 C44 52.8(8) . . . . no
C40 C41 C42 C43 55.5(8) . . . . no
C41 C42 C43 C44 -57.5(8) . . . . no
C42 C43 C44 C45 57.8(8) . . . . no
C43 C44 C45 C40 -55.7(8) . . . . no
C51 C46 C47 C48 0.1(11) . . . . no
B1 C46 C47 C48 170.6(7) . . . . no
C47 C46 C51 C50 0.9(12) . . . . no
B1 C46 C51 C50 -169.9(8) . . . . no
C47 C46 B1 N2 -92.3(8) . . . . no
C47 C46 B1 N4 29.7(10) . . . . no
C47 C46 B1 N6 149.1(7) . . . . no
C51 C46 B1 N2 77.7(8) . . . . no
C51 C46 B1 N4 -160.3(7) . . . . no
C51 C46 B1 N6 -40.9(9) . . . . no
C46 C47 C48 C49 -0.7(12) . . . . no
C47 C48 C49 C50 0.3(14) . . . . no
C48 C49 C50 C51 0.7(15) . . . . no
C49 C50 C51 C46 -1.3(14) . . . . no
P1 C52 C53 C54 -178.6(6) . . . . no
C57 C52 C53 C54 -0.8(11) . . . . no
P1 C52 C57 C56 179.4(6) . . . . no
C53 C52 C57 C56 1.6(11) . . . . no
C52 C53 C54 C55 0.4(12) . . . . no
C53 C54 C55 C56 -0.7(12) . . . . no
C54 C55 C56 C57 1.4(12) . . . . no
C55 C56 C57 C52 -1.9(12) . . . . no

####################################################################### 
# 
# 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_15044
_database_code_depnum_ccdc_archive 'CCDC 1507045'
_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H44 B Fe N6 P, 0.419 C4 H10 O'
_chemical_formula_sum            'C34.68 H48.19 B Fe N6 O0.42 P'
_chemical_formula_weight         653.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   37.4525(14)
_cell_length_b                   16.3865(6)
_cell_length_c                   11.1300(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.917(2)
_cell_angle_gamma                90.00
_cell_volume                     6829.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9533
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.07

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2781
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8381
_exptl_absorpt_correction_T_max  0.8936
_exptl_absorpt_process_details   'SADABS, G. Sheldrick; 2014'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_details      
'0.50 degree frames measured for 5 seconds each'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            72837
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         30.12
_reflns_number_total             10042
_reflns_number_gt                8224
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_cell_refinement       'APEX II v2010.11.3 (Bruker, 2013)'
_computing_data_reduction        'APEX II v2010.11.3 (Bruker, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2013)'
_computing_structure_refinement  'SHELXTL (Bruker, 2012)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2013)'
_computing_publication_material  'SHELXTL (Bruker, 2013)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0585P)²+23.8040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10042
_refine_ls_number_parameters     393
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1469
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.358786(8) 0.250781(18) 0.31062(3) 0.01888(9) Uani 1 1 d . A .
P1 P 0.296501(15) 0.25235(4) 0.24589(5) 0.02356(12) Uani 1 1 d . . .
H1 H 0.2819 0.2988 0.2588 0.028 Uiso 1 1 calc R . .
N1 N 0.43311(5) 0.19413(12) 0.33696(18) 0.0253(4) Uani 1 1 d . A .
N2 N 0.40918(5) 0.10024(11) 0.22443(18) 0.0248(4) Uani 1 1 d . A .
N3 N 0.42404(5) 0.34730(12) 0.33386(19) 0.0264(4) Uani 1 1 d . A .
N4 N 0.39331(5) 0.42158(12) 0.2086(2) 0.0289(4) Uani 1 1 d . A .
N5 N 0.40831(5) 0.26277(12) 0.51871(18) 0.0243(4) Uani 1 1 d . A .
N6 N 0.35741(5) 0.24473(11) 0.60556(17) 0.0229(4) Uani 1 1 d . A .
B1 B 0.43624(6) 0.27369(17) 0.4150(3) 0.0266(5) Uani 1 1 d D . .
C1 C 0.40239(6) 0.17338(14) 0.2770(2) 0.0240(4) Uani 1 1 d . . .
C2 C 0.45793(6) 0.13261(15) 0.3241(2) 0.0307(5) Uani 1 1 d . . .
H2 H 0.4812 0.1315 0.3590 0.037 Uiso 1 1 calc R A .
C3 C 0.44335(6) 0.07460(15) 0.2534(3) 0.0329(5) Uani 1 1 d . A .
H3 H 0.4544 0.0255 0.2283 0.039 Uiso 1 1 calc R . .
C4 C 0.38187(6) 0.05208(14) 0.1563(2) 0.0290(5) Uani 1 1 d . . .
C5 C 0.39929(8) -0.02198(17) 0.0982(3) 0.0435(7) Uani 1 1 d . A .
H5A H 0.3813 -0.0524 0.0517 0.065 Uiso 1 1 calc R . .
H5B H 0.4095 -0.0573 0.1609 0.065 Uiso 1 1 calc R . .
H5C H 0.4182 -0.0037 0.0448 0.065 Uiso 1 1 calc R . .
C6 C 0.36528(8) 0.10610(18) 0.0590(3) 0.0398(6) Uani 1 1 d . A .
H6A H 0.3465 0.0757 0.0159 0.060 Uiso 1 1 calc R . .
H6B H 0.3837 0.1226 0.0025 0.060 Uiso 1 1 calc R . .
H6C H 0.3549 0.1547 0.0960 0.060 Uiso 1 1 calc R . .
C7 C 0.35408(8) 0.02390(18) 0.2466(3) 0.0431(7) Uani 1 1 d . A .
H7A H 0.3352 -0.0068 0.2045 0.065 Uiso 1 1 calc R . .
H7B H 0.3436 0.0716 0.2859 0.065 Uiso 1 1 calc R . .
H7C H 0.3656 -0.0111 0.3073 0.065 Uiso 1 1 calc R . .
C8 C 0.39211(6) 0.35138(13) 0.2741(2) 0.0235(4) Uani 1 1 d . . .
C9 C 0.44437(7) 0.41533(16) 0.3057(3) 0.0401(6) Uani 1 1 d . . .
H9 H 0.4676 0.4271 0.3361 0.048 Uiso 1 1 calc R A .
C10 C 0.42555(7) 0.46130(16) 0.2285(3) 0.0416(7) Uani 1 1 d . A .
H10 H 0.4328 0.5115 0.1938 0.050 Uiso 1 1 calc R . .
C11 C 0.36394(6) 0.45086(14) 0.1269(2) 0.0292(5) Uani 1 1 d . . .
C12 C 0.33122(7) 0.46746(15) 0.2034(2) 0.0321(5) Uani 1 1 d . A .
H12A H 0.3113 0.4847 0.1513 0.048 Uiso 1 1 calc R . .
H12B H 0.3368 0.5107 0.2615 0.048 Uiso 1 1 calc R . .
H12C H 0.3246 0.4176 0.2463 0.048 Uiso 1 1 calc R . .
C13 C 0.37532(8) 0.52945(17) 0.0637(3) 0.0411(6) Uani 1 1 d . A .
H13A H 0.3560 0.5479 0.0098 0.062 Uiso 1 1 calc R . .
H13B H 0.3968 0.5190 0.0170 0.062 Uiso 1 1 calc R . .
H13C H 0.3804 0.5717 0.1238 0.062 Uiso 1 1 calc R . .
C14 C 0.35645(7) 0.38521(16) 0.0326(2) 0.0341(5) Uani 1 1 d . A .
H14A H 0.3348 0.3995 -0.0135 0.051 Uiso 1 1 calc R . .
H14B H 0.3530 0.3326 0.0725 0.051 Uiso 1 1 calc R . .
H14C H 0.3767 0.3814 -0.0217 0.051 Uiso 1 1 calc R . .
C15 C 0.37253(5) 0.25501(13) 0.4965(2) 0.0221(4) Uani 1 1 d . . .
C16 C 0.41500(7) 0.25580(17) 0.6402(2) 0.0332(5) Uani 1 1 d . . .
H16 H 0.4378 0.2586 0.6787 0.040 Uiso 1 1 calc R A .
C17 C 0.38372(7) 0.24432(17) 0.6946(2) 0.0348(6) Uani 1 1 d . A .
H17 H 0.3802 0.2372 0.7783 0.042 Uiso 1 1 calc R . .
C18 C 0.31825(6) 0.23623(14) 0.6261(2) 0.0236(4) Uani 1 1 d . . .
C19 C 0.31139(8) 0.2249(2) 0.7600(2) 0.0400(6) Uani 1 1 d . A .
H19A H 0.2857 0.2194 0.7727 0.060 Uiso 1 1 calc R . .
H19B H 0.3205 0.2724 0.8044 0.060 Uiso 1 1 calc R . .
H19C H 0.3236 0.1756 0.7887 0.060 Uiso 1 1 calc R . .
C20 C 0.30435(6) 0.16193(14) 0.5577(2) 0.0292(5) Uani 1 1 d . A .
H20A H 0.2785 0.1572 0.5682 0.044 Uiso 1 1 calc R . .
H20B H 0.3162 0.1127 0.5886 0.044 Uiso 1 1 calc R . .
H20C H 0.3094 0.1681 0.4721 0.044 Uiso 1 1 calc R . .
C21 C 0.29944(6) 0.31354(14) 0.5826(2) 0.0283(5) Uani 1 1 d . A .
H21A H 0.2736 0.3075 0.5922 0.042 Uiso 1 1 calc R . .
H21B H 0.3047 0.3225 0.4976 0.042 Uiso 1 1 calc R . .
H21C H 0.3080 0.3603 0.6299 0.042 Uiso 1 1 calc R . .
C22 C 0.47674(4) 0.30092(12) 0.46582(18) 0.0263(5) Uani 0.838(3) 1 d PGD A 1
C23 C 0.47759(4) 0.35768(14) 0.5586(2) 0.0392(7) Uani 0.838(3) 1 d PG A 1
H23 H 0.4560 0.3752 0.5939 0.047 Uiso 0.838(3) 1 calc PR A 1
C24 C 0.51008(5) 0.38875(15) 0.5998(2) 0.0500(10) Uani 0.838(3) 1 d PG A 1
H24 H 0.5107 0.4275 0.6633 0.060 Uiso 0.838(3) 1 calc PR A 1
C25 C 0.54171(4) 0.36306(16) 0.5483(2) 0.0469(9) Uani 0.838(3) 1 d PG A 1
H25 H 0.5639 0.3843 0.5764 0.056 Uiso 0.838(3) 1 calc PR A 1
C26 C 0.54086(4) 0.30630(14) 0.4554(2) 0.0371(8) Uani 0.838(3) 1 d PG A 1
H26 H 0.5625 0.2887 0.4202 0.045 Uiso 0.838(3) 1 calc PR A 1
C27 C 0.50837(5) 0.27523(12) 0.41423(18) 0.0271(6) Uani 0.838(3) 1 d PG A 1
H27 H 0.5078 0.2364 0.3508 0.033 Uiso 0.838(3) 1 calc PR A 1
C22D C 0.4764(2) 0.2558(7) 0.4813(10) 0.0263(5) Uani 0.162(3) 1 d PGD A 2
C23D C 0.4831(2) 0.2008(7) 0.5740(10) 0.0392(7) Uani 0.162(3) 1 d PG A 2
H23D H 0.4638 0.1746 0.6127 0.047 Uiso 0.162(3) 1 calc PR A 2
C24D C 0.5181(3) 0.1842(7) 0.6101(10) 0.0500(10) Uani 0.162(3) 1 d PG A 2
H24D H 0.5227 0.1467 0.6735 0.060 Uiso 0.162(3) 1 calc PR A 2
C25D C 0.54630(19) 0.2226(8) 0.5534(12) 0.0469(9) Uani 0.162(3) 1 d PG A 2
H25D H 0.5702 0.2113 0.5781 0.056 Uiso 0.162(3) 1 calc PR A 2
C26D C 0.5396(3) 0.2776(9) 0.4607(12) 0.0371(8) Uani 0.162(3) 1 d PG A 2
H26D H 0.5589 0.3038 0.4220 0.045 Uiso 0.162(3) 1 calc PR A 2
C27D C 0.5046(3) 0.2942(8) 0.4246(11) 0.0271(6) Uani 0.162(3) 1 d PG A 2
H27D H 0.5000 0.3317 0.3612 0.033 Uiso 0.162(3) 1 calc PR A 2
C28 C 0.27872(5) 0.16116(13) 0.17142(19) 0.0208(4) Uani 1 1 d . . .
C29 C 0.26869(6) 0.09192(15) 0.2356(2) 0.0260(4) Uani 1 1 d . . .
H29 H 0.2720 0.0910 0.3204 0.031 Uiso 1 1 calc R . .
C30 C 0.25390(7) 0.02433(15) 0.1781(2) 0.0316(5) Uani 1 1 d . . .
H30 H 0.2476 -0.0223 0.2238 0.038 Uiso 1 1 calc R . .
C31 C 0.24834(7) 0.02435(16) 0.0554(3) 0.0365(6) Uani 1 1 d . . .
H31 H 0.2382 -0.0219 0.0163 0.044 Uiso 1 1 calc R . .
C32 C 0.25767(9) 0.09217(18) -0.0097(2) 0.0407(6) Uani 1 1 d . . .
H32 H 0.2538 0.0928 -0.0943 0.049 Uiso 1 1 calc R . .
C33 C 0.27263(7) 0.15981(16) 0.0469(2) 0.0316(5) Uani 1 1 d . . .
H33 H 0.2789 0.2061 0.0003 0.038 Uiso 1 1 calc R . .
O1S O 0.5000 0.0935(3) 0.7500 0.0523(10) Uiso 0.838(3) 2 d SPU . 1
C1S C 0.5299(2) 0.0921(5) 0.5632(7) 0.104(2) Uiso 0.838(3) 1 d PU A 1
H1S1 H 0.5381 0.1297 0.5010 0.156 Uiso 0.838(3) 1 calc PR A 1
H1S2 H 0.5128 0.0534 0.5278 0.156 Uiso 0.838(3) 1 calc PR A 1
H1S3 H 0.5504 0.0622 0.5971 0.156 Uiso 0.838(3) 1 calc PR A 1
C2S C 0.51319(17) 0.1368(4) 0.6551(6) 0.0824(16) Uiso 0.838(3) 1 d PU A 1
H2S1 H 0.5306 0.1769 0.6873 0.099 Uiso 0.838(3) 1 calc PR A 1
H2S2 H 0.4932 0.1681 0.6182 0.099 Uiso 0.838(3) 1 calc PR A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.106(2) . ?
Fe1 C8 2.111(2) . ?
Fe1 C15 2.125(2) . ?
Fe1 P1 2.4306(6) . ?
P1 C28 1.829(2) . ?
P1 H1 0.9500 . ?
N1 C1 1.364(3) . ?
N1 C2 1.380(3) . ?
N1 B1 1.570(3) . ?
N2 C1 1.360(3) . ?
N2 C3 1.380(3) . ?
N2 C4 1.489(3) . ?
N3 C8 1.361(3) . ?
N3 C9 1.388(3) . ?
N3 B1 1.571(4) . ?
N4 C8 1.363(3) . ?
N4 C10 1.386(3) . ?
N4 C11 1.495(3) . ?
N5 C15 1.365(3) . ?
N5 C16 1.376(3) . ?
N5 B1 1.580(3) . ?
N6 C15 1.359(3) . ?
N6 C17 1.387(3) . ?
N6 C18 1.495(3) . ?
B1 C22 1.671(3) . ?
B1 C22D 1.690(8) . ?
C2 C3 1.344(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C6 1.524(4) . ?
C4 C5 1.526(3) . ?
C4 C7 1.530(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.336(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C14 1.526(4) . ?
C11 C12 1.528(3) . ?
C11 C13 1.531(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.341(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C20 1.524(3) . ?
C18 C21 1.525(3) . ?
C18 C19 1.527(3) . ?
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 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C22D C23D 1.3900 . ?
C22D C27D 1.3900 . ?
C23D C24D 1.3900 . ?
C23D H23D 0.9500 . ?
C24D C25D 1.3900 . ?
C24D H24D 0.9500 . ?
C25D C26D 1.3900 . ?
C25D H25D 0.9500 . ?
C26D C27D 1.3900 . ?
C26D H26D 0.9500 . ?
C27D H27D 0.9500 . ?
C28 C29 1.396(3) . ?
C28 C33 1.401(3) . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
O1S C2S 1.371(6) 2_656 ?
O1S C2S 1.371(6) . ?
C1S C2S 1.412(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S H2S1 0.9900 . ?
C2S H2S2 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
C1 Fe1 C8 88.49(9) . . ?
C1 Fe1 C15 90.92(8) . . ?
C8 Fe1 C15 91.57(9) . . ?
C1 Fe1 P1 134.19(6) . . ?
C8 Fe1 P1 120.14(6) . . ?
C15 Fe1 P1 120.30(6) . . ?
C28 P1 Fe1 117.80(7) . . ?
C28 P1 H1 121.1 . . ?
Fe1 P1 H1 121.1 . . ?
C1 N1 C2 109.35(19) . . ?
C1 N1 B1 122.18(18) . . ?
C2 N1 B1 128.29(19) . . ?
C1 N2 C3 110.30(19) . . ?
C1 N2 C4 123.67(18) . . ?
C3 N2 C4 125.74(19) . . ?
C8 N3 C9 109.3(2) . . ?
C8 N3 B1 124.35(18) . . ?
C9 N3 B1 126.2(2) . . ?
C8 N4 C10 110.3(2) . . ?
C8 N4 C11 124.48(19) . . ?
C10 N4 C11 125.2(2) . . ?
C15 N5 C16 109.5(2) . . ?
C15 N5 B1 122.53(19) . . ?
C16 N5 B1 127.93(19) . . ?
C15 N6 C17 109.76(19) . . ?
C15 N6 C18 124.94(18) . . ?
C17 N6 C18 125.3(2) . . ?
N1 B1 N3 107.51(19) . . ?
N1 B1 N5 105.42(19) . . ?
N3 B1 N5 108.50(18) . . ?
N1 B1 C22 117.91(18) . . ?
N3 B1 C22 104.09(19) . . ?
N5 B1 C22 113.04(19) . . ?
N1 B1 C22D 98.9(4) . . ?
N3 B1 C22D 129.3(4) . . ?
N5 B1 C22D 104.9(4) . . ?
C22 B1 C22D 26.1(4) . . ?
N2 C1 N1 105.55(18) . . ?
N2 C1 Fe1 139.32(16) . . ?
N1 C1 Fe1 114.43(15) . . ?
C3 C2 N1 108.0(2) . . ?
C3 C2 H2 126.0 . . ?
N1 C2 H2 126.0 . . ?
C2 C3 N2 106.7(2) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
N2 C4 C6 108.8(2) . . ?
N2 C4 C5 110.0(2) . . ?
C6 C4 C5 109.4(2) . . ?
N2 C4 C7 107.1(2) . . ?
C6 C4 C7 111.6(2) . . ?
C5 C4 C7 109.8(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 N4 105.47(19) . . ?
N3 C8 Fe1 112.64(16) . . ?
N4 C8 Fe1 141.89(17) . . ?
C10 C9 N3 108.2(2) . . ?
C10 C9 H9 125.9 . . ?
N3 C9 H9 125.9 . . ?
C9 C10 N4 106.7(2) . . ?
C9 C10 H10 126.7 . . ?
N4 C10 H10 126.7 . . ?
N4 C11 C14 108.52(19) . . ?
N4 C11 C12 107.9(2) . . ?
C14 C11 C12 111.6(2) . . ?
N4 C11 C13 110.0(2) . . ?
C14 C11 C13 109.1(2) . . ?
C12 C11 C13 109.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 N5 105.75(19) . . ?
N6 C15 Fe1 140.20(16) . . ?
N5 C15 Fe1 113.67(15) . . ?
C17 C16 N5 108.0(2) . . ?
C17 C16 H16 126.0 . . ?
N5 C16 H16 126.0 . . ?
C16 C17 N6 107.0(2) . . ?
C16 C17 H17 126.5 . . ?
N6 C17 H17 126.5 . . ?
N6 C18 C20 109.03(18) . . ?
N6 C18 C21 108.86(18) . . ?
C20 C18 C21 110.63(19) . . ?
N6 C18 C19 109.98(19) . . ?
C20 C18 C19 109.2(2) . . ?
C21 C18 C19 109.1(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 B1 116.10(14) . . ?
C27 C22 B1 123.68(14) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C23D C22D C27D 120.0 . . ?
C23D C22D B1 125.9(7) . . ?
C27D C22D B1 113.7(7) . . ?
C24D C23D C22D 120.0 . . ?
C24D C23D H23D 120.0 . . ?
C22D C23D H23D 120.0 . . ?
C25D C24D C23D 120.0 . . ?
C25D C24D H24D 120.0 . . ?
C23D C24D H24D 120.0 . . ?
C24D C25D C26D 120.0 . . ?
C24D C25D H25D 120.0 . . ?
C26D C25D H25D 120.0 . . ?
C27D C26D C25D 120.0 . . ?
C27D C26D H26D 120.0 . . ?
C25D C26D H26D 120.0 . . ?
C26D C27D C22D 120.0 . . ?
C26D C27D H27D 120.0 . . ?
C22D C27D H27D 120.0 . . ?
C29 C28 C33 116.9(2) . . ?
C29 C28 P1 122.09(16) . . ?
C33 C28 P1 120.90(17) . . ?
C30 C29 C28 121.4(2) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 119.1(2) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 120.7(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 121.3(2) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
C2S O1S C2S 117.7(6) 2_656 . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 117.3(6) . . ?
O1S C2S H2S1 108.0 . . ?
C1S C2S H2S1 108.0 . . ?
O1S C2S H2S2 108.0 . . ?
C1S C2S H2S2 108.0 . . ?
H2S1 C2S H2S2 107.2 . . ?

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
C1 Fe1 P1 C28 12.23(13) . . . . ?
C8 Fe1 P1 C28 133.69(10) . . . . ?
C15 Fe1 P1 C28 -114.22(10) . . . . ?
C1 N1 B1 N3 -53.0(3) . . . . ?
C2 N1 B1 N3 132.4(2) . . . . ?
C1 N1 B1 N5 62.6(3) . . . . ?
C2 N1 B1 N5 -112.0(2) . . . . ?
C1 N1 B1 C22 -170.2(2) . . . . ?
C2 N1 B1 C22 15.3(4) . . . . ?
C1 N1 B1 C22D 170.8(4) . . . . ?
C2 N1 B1 C22D -3.7(5) . . . . ?
C8 N3 B1 N1 54.5(3) . . . . ?
C9 N3 B1 N1 -121.3(3) . . . . ?
C8 N3 B1 N5 -59.0(3) . . . . ?
C9 N3 B1 N5 125.1(2) . . . . ?
C8 N3 B1 C22 -179.63(19) . . . . ?
C9 N3 B1 C22 4.5(3) . . . . ?
C8 N3 B1 C22D 172.5(6) . . . . ?
C9 N3 B1 C22D -3.4(6) . . . . ?
C15 N5 B1 N1 -61.7(3) . . . . ?
C16 N5 B1 N1 115.1(2) . . . . ?
C15 N5 B1 N3 53.2(3) . . . . ?
C16 N5 B1 N3 -130.0(2) . . . . ?
C15 N5 B1 C22 168.11(19) . . . . ?
C16 N5 B1 C22 -15.1(3) . . . . ?
C15 N5 B1 C22D -165.6(5) . . . . ?
C16 N5 B1 C22D 11.2(5) . . . . ?
C3 N2 C1 N1 1.5(3) . . . . ?
C4 N2 C1 N1 175.6(2) . . . . ?
C3 N2 C1 Fe1 -167.8(2) . . . . ?
C4 N2 C1 Fe1 6.4(4) . . . . ?
C2 N1 C1 N2 -2.0(3) . . . . ?
B1 N1 C1 N2 -177.5(2) . . . . ?
C2 N1 C1 Fe1 170.28(16) . . . . ?
B1 N1 C1 Fe1 -5.2(3) . . . . ?
C8 Fe1 C1 N2 -141.5(3) . . . . ?
C15 Fe1 C1 N2 126.9(3) . . . . ?
P1 Fe1 C1 N2 -9.1(3) . . . . ?
C8 Fe1 C1 N1 49.90(18) . . . . ?
C15 Fe1 C1 N1 -41.65(18) . . . . ?
P1 Fe1 C1 N1 -177.65(12) . . . . ?
C1 N1 C2 C3 1.9(3) . . . . ?
B1 N1 C2 C3 177.0(2) . . . . ?
N1 C2 C3 N2 -0.9(3) . . . . ?
C1 N2 C3 C2 -0.3(3) . . . . ?
C4 N2 C3 C2 -174.3(2) . . . . ?
C1 N2 C4 C6 54.1(3) . . . . ?
C3 N2 C4 C6 -132.7(3) . . . . ?
C1 N2 C4 C5 174.0(2) . . . . ?
C3 N2 C4 C5 -12.8(4) . . . . ?
C1 N2 C4 C7 -66.7(3) . . . . ?
C3 N2 C4 C7 106.5(3) . . . . ?
C9 N3 C8 N4 0.7(3) . . . . ?
B1 N3 C8 N4 -175.8(2) . . . . ?
C9 N3 C8 Fe1 -179.83(17) . . . . ?
B1 N3 C8 Fe1 3.7(3) . . . . ?
C10 N4 C8 N3 -0.6(3) . . . . ?
C11 N4 C8 N3 179.1(2) . . . . ?
C10 N4 C8 Fe1 -179.9(2) . . . . ?
C11 N4 C8 Fe1 -0.1(4) . . . . ?
C1 Fe1 C8 N3 -48.56(16) . . . . ?
C15 Fe1 C8 N3 42.31(16) . . . . ?
P1 Fe1 C8 N3 169.15(13) . . . . ?
C1 Fe1 C8 N4 130.7(3) . . . . ?
C15 Fe1 C8 N4 -138.5(3) . . . . ?
P1 Fe1 C8 N4 -11.6(3) . . . . ?
C8 N3 C9 C10 -0.5(3) . . . . ?
B1 N3 C9 C10 175.9(2) . . . . ?
N3 C9 C10 N4 0.1(3) . . . . ?
C8 N4 C10 C9 0.4(3) . . . . ?
C11 N4 C10 C9 -179.4(2) . . . . ?
C8 N4 C11 C14 -58.0(3) . . . . ?
C10 N4 C11 C14 121.8(3) . . . . ?
C8 N4 C11 C12 63.1(3) . . . . ?
C10 N4 C11 C12 -117.2(3) . . . . ?
C8 N4 C11 C13 -177.2(2) . . . . ?
C10 N4 C11 C13 2.5(3) . . . . ?
C17 N6 C15 N5 -1.3(3) . . . . ?
C18 N6 C15 N5 178.00(19) . . . . ?
C17 N6 C15 Fe1 170.7(2) . . . . ?
C18 N6 C15 Fe1 -10.1(4) . . . . ?
C16 N5 C15 N6 1.1(2) . . . . ?
B1 N5 C15 N6 178.40(19) . . . . ?
C16 N5 C15 Fe1 -173.32(16) . . . . ?
B1 N5 C15 Fe1 4.0(3) . . . . ?
C1 Fe1 C15 N6 -129.5(3) . . . . ?
C8 Fe1 C15 N6 142.0(3) . . . . ?
P1 Fe1 C15 N6 15.3(3) . . . . ?
C1 Fe1 C15 N5 42.04(17) . . . . ?
C8 Fe1 C15 N5 -46.48(16) . . . . ?
P1 Fe1 C15 N5 -173.19(13) . . . . ?
C15 N5 C16 C17 -0.4(3) . . . . ?
B1 N5 C16 C17 -177.6(2) . . . . ?
N5 C16 C17 N6 -0.4(3) . . . . ?
C15 N6 C17 C16 1.1(3) . . . . ?
C18 N6 C17 C16 -178.2(2) . . . . ?
C15 N6 C18 C20 59.7(3) . . . . ?
C17 N6 C18 C20 -121.1(2) . . . . ?
C15 N6 C18 C21 -61.1(3) . . . . ?
C17 N6 C18 C21 118.1(2) . . . . ?
C15 N6 C18 C19 179.4(2) . . . . ?
C17 N6 C18 C19 -1.4(3) . . . . ?
N1 B1 C22 C23 -163.69(18) . . . . ?
N3 B1 C22 C23 77.4(2) . . . . ?
N5 B1 C22 C23 -40.2(2) . . . . ?
C22D B1 C22 C23 -116.7(10) . . . . ?
N1 B1 C22 C27 21.7(3) . . . . ?
N3 B1 C22 C27 -97.2(2) . . . . ?
N5 B1 C22 C27 145.22(17) . . . . ?
C22D B1 C22 C27 68.7(9) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
B1 C22 C23 C24 -174.8(2) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
B1 C22 C27 C26 174.4(2) . . . . ?
N1 B1 C22D C23D -75.0(8) . . . . ?
N3 B1 C22D C23D 163.5(6) . . . . ?
N5 B1 C22D C23D 33.7(9) . . . . ?
C22 B1 C22D C23D 145.9(15) . . . . ?
N1 B1 C22D C27D 97.2(6) . . . . ?
N3 B1 C22D C27D -24.3(8) . . . . ?
N5 B1 C22D C27D -154.2(6) . . . . ?
C22 B1 C22D C27D -42.0(9) . . . . ?
C27D C22D C23D C24D 0.0 . . . . ?
B1 C22D C23D C24D 171.7(10) . . . . ?
C22D C23D C24D C25D 0.0 . . . . ?
C23D C24D C25D C26D 0.0 . . . . ?
C24D C25D C26D C27D 0.0 . . . . ?
C25D C26D C27D C22D 0.0 . . . . ?
C23D C22D C27D C26D 0.0 . . . . ?
B1 C22D C27D C26D -172.7(9) . . . . ?
Fe1 P1 C28 C29 79.00(19) . . . . ?
Fe1 P1 C28 C33 -104.80(18) . . . . ?
C33 C28 C29 C30 1.0(3) . . . . ?
P1 C28 C29 C30 177.39(18) . . . . ?
C28 C29 C30 C31 -0.8(4) . . . . ?
C29 C30 C31 C32 0.1(4) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C32 C33 C28 0.1(4) . . . . ?
C29 C28 C33 C32 -0.7(4) . . . . ?
P1 C28 C33 C32 -177.1(2) . . . . ?
C2S O1S C2S C1S 173.9(7) 2_656 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O1S 0.95 2.60 3.478(4) 153.8 5_656

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.12
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.079
