# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_16d
_database_code_depnum_ccdc_archive 'CCDC 1551975'
_audit_update_record             
;
2017-05-24 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H39 Fe N2 O P2, C24 H20 B'
_chemical_formula_sum            'C71 H59 B Fe N2 O P2'
_chemical_formula_weight         1084.80

# start Validation Reply Form
_vrf_RINTA01_16d                 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Crystal is very weakly diffracting at high
angles and this can affect the Rint value.
;
_vrf_PLAT020_16d                 
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.258 Report
RESPONSE: see above
;
_vrf_PLAT341_16d                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01589 Ang.  
RESPONSE: low precision on C--C bonds is related to the very weak 
diffraction from the crystal. The crystal in general were very small 
and poorly diffracting. The data collected was considered as good
as was possible from the crystalline sample and was even collected
using a bright Cu source (see details in CIF).   
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.7598(6)
_cell_length_b                   17.9842(9)
_cell_length_c                   14.3349(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.782(4)
_cell_angle_gamma                90
_cell_volume                     2733.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7288
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      66.34

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.137
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4287
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37029
_diffrn_reflns_av_unetI/netI     0.1953
_diffrn_reflns_av_R_equivalents  0.2584
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.128
_diffrn_reflns_theta_max         67.438
_diffrn_reflns_theta_full        67.438
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             9158
_reflns_number_gt                5461
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.988

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+0.1296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.077(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9158
_refine_ls_number_parameters     704
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.1978
_refine_ls_wR_factor_gt          0.1616
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.64867(13) 0.50899(8) 0.54740(10) 0.0354(4) Uani 1 1 d . . . . .
P1 P 0.6728(2) 0.55591(13) 0.69337(19) 0.0374(6) Uani 1 1 d . . . . .
P2 P 0.7929(2) 0.41919(14) 0.55665(19) 0.0390(6) Uani 1 1 d . . . . .
O1 O 0.4721(7) 0.3987(4) 0.5913(5) 0.0504(19) Uani 1 1 d . . . . .
N1 N 0.6105(7) 0.6038(5) 0.5086(6) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.6344(7) 0.4909(4) 0.4122(6) 0.039(2) Uani 1 1 d . . . . .
C1 C 0.5709(9) 0.6207(5) 0.4063(7) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.4829 0.6406 0.3974 0.044 Uiso 1 1 calc R U . . .
C2 C 0.5691(9) 0.5490(5) 0.3476(8) 0.040(2) Uani 1 1 d . . . . .
H2A H 0.6216 0.5582 0.2975 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6861(9) 0.4359(6) 0.3746(8) 0.042(2) Uani 1 1 d . . . . .
H3A H 0.6826 0.4330 0.3081 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7515(10) 0.3771(5) 0.4385(7) 0.038(2) Uani 1 1 d . . . . .
H4A H 0.8285 0.3601 0.4156 0.046 Uiso 1 1 calc R U . . .
H4B H 0.6952 0.3339 0.4407 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6040(9) 0.6656(5) 0.5692(8) 0.039(2) Uani 1 1 d . . . . .
C6 C 0.6397(10) 0.6511(6) 0.6669(8) 0.047(3) Uani 1 1 d . . . . .
C7 C 0.6482(11) 0.7093(5) 0.7305(8) 0.048(3) Uani 1 1 d . . . . .
H7A H 0.6747 0.6992 0.7959 0.057 Uiso 1 1 calc R U . . .
C8 C 0.6200(12) 0.7809(6) 0.7030(9) 0.057(3) Uani 1 1 d . . . . .
H8A H 0.6289 0.8200 0.7480 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5785(11) 0.7950(6) 0.6085(9) 0.053(3) Uani 1 1 d . . . . .
H9A H 0.5543 0.8441 0.5890 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5711(10) 0.7387(5) 0.5407(8) 0.044(3) Uani 1 1 d . . . . .
H10A H 0.5439 0.7498 0.4756 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6530(9) 0.6776(5) 0.3659(8) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.7829(10) 0.6813(5) 0.3975(8) 0.045(3) Uani 1 1 d . . . . .
H12A H 0.8198 0.6523 0.4505 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8580(11) 0.7260(7) 0.3535(9) 0.057(3) Uani 1 1 d . . . . .
H13A H 0.9459 0.7288 0.3770 0.068 Uiso 1 1 calc R U . . .
C14 C 0.8062(12) 0.7674(7) 0.2743(9) 0.054(3) Uani 1 1 d . . . . .
H14A H 0.8593 0.7959 0.2413 0.065 Uiso 1 1 calc R U . . .
C15 C 0.6765(12) 0.7670(6) 0.2437(8) 0.053(3) Uani 1 1 d . . . . .
H15A H 0.6394 0.7973 0.1922 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6025(10) 0.7218(6) 0.2896(8) 0.049(3) Uani 1 1 d . . . . .
H16A H 0.5140 0.7209 0.2681 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5449(9) 0.4422(6) 0.5741(8) 0.042(2) Uani 1 1 d . . . . .
C21 C 0.4402(8) 0.5212(5) 0.2980(7) 0.036(2) Uani 1 1 d . . . . .
C22 C 0.4178(10) 0.5139(8) 0.2015(8) 0.057(3) Uani 1 1 d . . . . .
H22A H 0.4807 0.5277 0.1656 0.069 Uiso 1 1 calc R U . . .
C23 C 0.3017(11) 0.4859(8) 0.1561(9) 0.070(4) Uani 1 1 d . . . . .
H23A H 0.2867 0.4789 0.0895 0.084 Uiso 1 1 calc R U . . .
C24 C 0.2097(11) 0.4687(7) 0.2079(9) 0.058(3) Uani 1 1 d . . . . .
H24A H 0.1300 0.4512 0.1768 0.070 Uiso 1 1 calc R U . . .
C25 C 0.2323(9) 0.4767(6) 0.3047(9) 0.054(3) Uani 1 1 d . . . . .
H25A H 0.1686 0.4637 0.3403 0.065 Uiso 1 1 calc R U . . .
C26 C 0.3472(8) 0.5036(6) 0.3508(7) 0.046(2) Uani 1 1 d . . . . .
H26A H 0.3622 0.5099 0.4175 0.055 Uiso 1 1 calc R U . . .
C31 C 0.5628(9) 0.5258(6) 0.7696(8) 0.045(3) Uani 1 1 d . . . . .
C32 C 0.5737(10) 0.4535(7) 0.8038(8) 0.053(3) Uani 1 1 d . . . . .
H32A H 0.6330 0.4204 0.7840 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4968(12) 0.4294(8) 0.8678(8) 0.061(3) Uani 1 1 d . . . . .
H33A H 0.5066 0.3806 0.8934 0.073 Uiso 1 1 calc R U . . .
C34 C 0.4070(14) 0.4764(11) 0.8935(10) 0.077(4) Uani 1 1 d . . . . .
H34A H 0.3534 0.4597 0.9354 0.093 Uiso 1 1 calc R U . . .
C35 C 0.3954(11) 0.5480(11) 0.8580(10) 0.080(5) Uani 1 1 d . . . . .
H35A H 0.3350 0.5806 0.8773 0.096 Uiso 1 1 calc R U . . .
C36 C 0.4700(9) 0.5733(7) 0.7949(9) 0.057(3) Uani 1 1 d . . . . .
H36A H 0.4587 0.6220 0.7691 0.069 Uiso 1 1 calc R U . . .
C41 C 0.8222(9) 0.5597(5) 0.7751(8) 0.040(2) Uani 1 1 d . . . . .
C42 C 0.9315(9) 0.5745(5) 0.7347(8) 0.044(3) Uani 1 1 d . . . . .
H42A H 0.9255 0.5781 0.6679 0.053 Uiso 1 1 calc R U . . .
C43 C 1.0478(10) 0.5839(6) 0.7939(9) 0.050(3) Uani 1 1 d . . . . .
H43A H 1.1217 0.5928 0.7676 0.060 Uiso 1 1 calc R U . . .
C44 C 1.0548(10) 0.5799(6) 0.8916(9) 0.051(3) Uani 1 1 d . . . . .
H44A H 1.1337 0.5863 0.9319 0.061 Uiso 1 1 calc R U . . .
C45 C 0.9472(10) 0.5669(6) 0.9304(8) 0.048(3) Uani 1 1 d . . . . .
H45A H 0.9523 0.5652 0.9971 0.057 Uiso 1 1 calc R U . . .
C46 C 0.8311(9) 0.5563(5) 0.8711(7) 0.040(2) Uani 1 1 d . . . . .
H46A H 0.7579 0.5465 0.8979 0.048 Uiso 1 1 calc R U . . .
C51 C 0.9517(9) 0.4509(5) 0.5582(8) 0.041(2) Uani 1 1 d . . . . .
C52 C 1.0554(9) 0.4247(7) 0.6234(9) 0.056(3) Uani 1 1 d . . . . .
H52A H 1.0425 0.3862 0.6661 0.067 Uiso 1 1 calc R U . . .
C53 C 1.1772(11) 0.4538(8) 0.6274(10) 0.067(4) Uani 1 1 d . . . . .
H53A H 1.2454 0.4361 0.6728 0.080 Uiso 1 1 calc R U . . .
C54 C 1.1958(10) 0.5090(7) 0.5633(8) 0.057(3) Uani 1 1 d . . . . .
H54A H 1.2774 0.5297 0.5649 0.068 Uiso 1 1 calc R U . . .
C55 C 1.0947(10) 0.5340(6) 0.4969(9) 0.055(3) Uani 1 1 d . . . . .
H55A H 1.1081 0.5710 0.4524 0.066 Uiso 1 1 calc R U . . .
C56 C 0.9745(9) 0.5053(6) 0.4953(7) 0.045(2) Uani 1 1 d . . . . .
H56A H 0.9065 0.5235 0.4500 0.054 Uiso 1 1 calc R U . . .
C61 C 0.8016(9) 0.3408(5) 0.6377(8) 0.042(3) Uani 1 1 d . . . . .
C62 C 0.8380(10) 0.3532(5) 0.7347(8) 0.044(3) Uani 1 1 d . . . . .
H62A H 0.8596 0.4020 0.7569 0.053 Uiso 1 1 calc R U . . .
C63 C 0.8432(11) 0.2951(6) 0.7994(9) 0.056(3) Uani 1 1 d . . . . .
H63A H 0.8653 0.3048 0.8653 0.068 Uiso 1 1 calc R U . . .
C64 C 0.8163(10) 0.2237(6) 0.7678(9) 0.054(3) Uani 1 1 d . . . . .
H64A H 0.8209 0.1839 0.8118 0.064 Uiso 1 1 calc R U . . .
C65 C 0.7825(10) 0.2101(5) 0.6721(9) 0.053(3) Uani 1 1 d . . . . .
H65A H 0.7637 0.1608 0.6503 0.063 Uiso 1 1 calc R U . . .
C66 C 0.7760(9) 0.2681(5) 0.6078(8) 0.044(3) Uani 1 1 d . . . . .
H66A H 0.7535 0.2579 0.5420 0.052 Uiso 1 1 calc R U . . .
B1 B 0.8342(10) 0.3357(7) 0.1361(9) 0.040(3) Uani 1 1 d . . . . .
C71 C 0.7056(10) 0.2971(6) 0.0769(8) 0.044(3) Uani 1 1 d . . . . .
C72 C 0.5868(9) 0.3145(6) 0.0984(8) 0.045(3) Uani 1 1 d . . . . .
H72A H 0.5808 0.3519 0.1442 0.054 Uiso 1 1 calc R U . . .
C73 C 0.4760(11) 0.2784(7) 0.0548(8) 0.053(3) Uani 1 1 d . . . . .
H73A H 0.3969 0.2911 0.0714 0.064 Uiso 1 1 calc R U . . .
C74 C 0.4833(11) 0.2253(7) -0.0115(9) 0.056(3) Uani 1 1 d . . . . .
H74A H 0.4088 0.2005 -0.0406 0.067 Uiso 1 1 calc R U . . .
C75 C 0.5980(12) 0.2068(7) -0.0372(9) 0.057(3) Uani 1 1 d . . . . .
H75A H 0.6020 0.1700 -0.0841 0.068 Uiso 1 1 calc R U . . .
C76 C 0.7074(10) 0.2427(5) 0.0067(8) 0.045(3) Uani 1 1 d . . . . .
H76A H 0.7856 0.2300 -0.0115 0.055 Uiso 1 1 calc R U . . .
C81 C 0.9506(9) 0.3296(5) 0.0742(7) 0.038(2) Uani 1 1 d . . . . .
C82 C 1.0269(10) 0.2669(6) 0.0767(8) 0.051(3) Uani 1 1 d . . . . .
H82A H 1.0129 0.2266 0.1165 0.062 Uiso 1 1 calc R U . . .
C83 C 1.1235(10) 0.2607(6) 0.0229(9) 0.052(3) Uani 1 1 d . . . . .
H83A H 1.1725 0.2165 0.0258 0.063 Uiso 1 1 calc R U . . .
C84 C 1.1472(10) 0.3184(6) -0.0337(8) 0.049(3) Uani 1 1 d . . . . .
H84A H 1.2130 0.3142 -0.0700 0.059 Uiso 1 1 calc R U . . .
C85 C 1.0764(10) 0.3828(6) -0.0385(8) 0.050(3) Uani 1 1 d . . . . .
H85A H 1.0938 0.4234 -0.0767 0.059 Uiso 1 1 calc R U . . .
C86 C 0.9778(9) 0.3869(6) 0.0147(7) 0.044(3) Uani 1 1 d . . . . .
H86A H 0.9275 0.4306 0.0100 0.052 Uiso 1 1 calc R U . . .
C91 C 0.8724(9) 0.2913(5) 0.2357(7) 0.038(2) Uani 1 1 d . . . . .
C92 C 0.7888(10) 0.2450(5) 0.2754(8) 0.041(3) Uani 1 1 d . . . . .
H92A H 0.7049 0.2402 0.2422 0.050 Uiso 1 1 calc R U . . .
C93 C 0.8210(10) 0.2066(6) 0.3585(8) 0.046(3) Uani 1 1 d . . . . .
H93A H 0.7615 0.1746 0.3799 0.055 Uiso 1 1 calc R U . . .
C94 C 0.9418(10) 0.2148(6) 0.4119(8) 0.051(3) Uani 1 1 d . . . . .
H94A H 0.9649 0.1902 0.4710 0.062 Uiso 1 1 calc R U . . .
C95 C 1.0267(10) 0.2598(6) 0.3757(8) 0.046(3) Uani 1 1 d . . . . .
H95A H 1.1102 0.2650 0.4095 0.055 Uiso 1 1 calc R U . . .
C96 C 0.9923(10) 0.2971(6) 0.2918(8) 0.046(3) Uani 1 1 d . . . . .
H96A H 1.0528 0.3285 0.2706 0.055 Uiso 1 1 calc R U . . .
C101 C 0.8107(8) 0.4253(6) 0.1525(7) 0.040(2) Uani 1 1 d . . . . .
C102 C 0.8829(9) 0.4664(6) 0.2255(8) 0.039(2) Uani 1 1 d . . . . .
H10B H 0.9393 0.4406 0.2729 0.047 Uiso 1 1 calc R U . . .
C103 C 0.8750(10) 0.5424(6) 0.2311(9) 0.050(3) Uani 1 1 d . . . . .
H10C H 0.9280 0.5681 0.2805 0.060 Uiso 1 1 calc R U . . .
C104 C 0.7916(11) 0.5821(6) 0.1661(9) 0.051(3) Uani 1 1 d . . . . .
H10D H 0.7861 0.6346 0.1705 0.061 Uiso 1 1 calc R U . . .
C105 C 0.7160(11) 0.5438(6) 0.0943(9) 0.052(3) Uani 1 1 d . . . . .
H10E H 0.6567 0.5699 0.0494 0.063 Uiso 1 1 calc R U . . .
C106 C 0.7268(10) 0.4680(6) 0.0882(7) 0.042(3) Uani 1 1 d . . . . .
H10F H 0.6746 0.4430 0.0376 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C17 1.727(11) . ?
Fe1 N1 1.818(9) . ?
Fe1 N2 1.946(8) . ?
Fe1 P2 2.228(3) . ?
Fe1 P1 2.230(3) . ?
P1 C6 1.776(11) . ?
P1 C41 1.823(10) . ?
P1 C31 1.824(12) . ?
P2 C51 1.798(10) . ?
P2 C61 1.820(10) . ?
P2 C4 1.839(9) . ?
O1 C17 1.163(11) . ?
N1 C5 1.420(12) . ?
N1 C1 1.487(13) . ?
N2 C3 1.296(12) . ?
N2 C2 1.490(12) . ?
C1 C11 1.530(15) . ?
C1 C2 1.538(13) . ?
C1 H1A 1.0000 . ?
C2 C21 1.532(12) . ?
C2 H2A 1.0000 . ?
C3 C4 1.494(14) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.404(13) . ?
C5 C6 1.413(15) . ?
C6 C7 1.380(14) . ?
C7 C8 1.365(14) . ?
C7 H7A 0.9500 . ?
C8 C9 1.375(16) . ?
C8 H8A 0.9500 . ?
C9 C10 1.397(15) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C16 1.386(14) . ?
C11 C12 1.396(14) . ?
C12 C13 1.368(15) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(17) . ?
C13 H13A 0.9500 . ?
C14 C15 1.390(17) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(16) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C22 1.369(13) . ?
C21 C26 1.390(14) . ?
C22 C23 1.401(15) . ?
C22 H22A 0.9500 . ?
C23 C24 1.369(17) . ?
C23 H23A 0.9500 . ?
C24 C25 1.375(16) . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(14) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C32 1.387(16) . ?
C31 C36 1.408(15) . ?
C32 C33 1.405(16) . ?
C32 H32A 0.9500 . ?
C33 C34 1.38(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.38(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.383(19) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.365(14) . ?
C41 C42 1.421(15) . ?
C42 C43 1.398(15) . ?
C42 H42A 0.9500 . ?
C43 C44 1.391(16) . ?
C43 H43A 0.9500 . ?
C44 C45 1.387(16) . ?
C44 H44A 0.9500 . ?
C45 C46 1.399(14) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C56 1.381(15) . ?
C51 C52 1.410(14) . ?
C52 C53 1.403(16) . ?
C52 H52A 0.9500 . ?
C53 C54 1.390(17) . ?
C53 H53A 0.9500 . ?
C54 C55 1.393(15) . ?
C54 H54A 0.9500 . ?
C55 C56 1.389(14) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C66 1.389(14) . ?
C61 C62 1.397(15) . ?
C62 C63 1.391(15) . ?
C62 H62A 0.9500 . ?
C63 C64 1.375(16) . ?
C63 H63A 0.9500 . ?
C64 C65 1.380(16) . ?
C64 H64A 0.9500 . ?
C65 C66 1.386(15) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
B1 C91 1.627(16) . ?
B1 C71 1.648(15) . ?
B1 C101 1.655(15) . ?
B1 C81 1.657(17) . ?
C71 C72 1.401(15) . ?
C71 C76 1.406(15) . ?
C72 C73 1.407(15) . ?
C72 H72A 0.9500 . ?
C73 C74 1.359(17) . ?
C73 H73A 0.9500 . ?
C74 C75 1.387(18) . ?
C74 H74A 0.9500 . ?
C75 C76 1.395(15) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C81 C82 1.391(15) . ?
C81 C86 1.401(14) . ?
C82 C83 1.399(16) . ?
C82 H82A 0.9500 . ?
C83 C84 1.368(15) . ?
C83 H83A 0.9500 . ?
C84 C85 1.381(15) . ?
C84 H84A 0.9500 . ?
C85 C86 1.410(15) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C91 C96 1.403(14) . ?
C91 C92 1.415(15) . ?
C92 C93 1.370(15) . ?
C92 H92A 0.9500 . ?
C93 C94 1.399(14) . ?
C93 H93A 0.9500 . ?
C94 C95 1.387(16) . ?
C94 H94A 0.9500 . ?
C95 C96 1.371(15) . ?
C95 H95A 0.9500 . ?
C96 H96A 0.9500 . ?
C101 C106 1.404(14) . ?
C101 C102 1.403(14) . ?
C102 C103 1.374(13) . ?
C102 H10B 0.9500 . ?
C103 C104 1.377(16) . ?
C103 H10C 0.9500 . ?
C104 C105 1.382(16) . ?
C104 H10D 0.9500 . ?
C105 C106 1.372(13) . ?
C105 H10E 0.9500 . ?
C106 H10F 0.9500 . ?

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
C17 Fe1 N1 126.8(4) . . ?
C17 Fe1 N2 99.2(4) . . ?
N1 Fe1 N2 82.9(4) . . ?
C17 Fe1 P2 87.3(3) . . ?
N1 Fe1 P2 144.7(3) . . ?
N2 Fe1 P2 82.8(2) . . ?
C17 Fe1 P1 91.8(4) . . ?
N1 Fe1 P1 85.2(3) . . ?
N2 Fe1 P1 167.2(2) . . ?
P2 Fe1 P1 104.45(11) . . ?
C6 P1 C41 103.0(5) . . ?
C6 P1 C31 106.7(5) . . ?
C41 P1 C31 102.5(5) . . ?
C6 P1 Fe1 100.2(4) . . ?
C41 P1 Fe1 124.5(4) . . ?
C31 P1 Fe1 117.8(3) . . ?
C51 P2 C61 107.0(4) . . ?
C51 P2 C4 102.9(5) . . ?
C61 P2 C4 104.3(5) . . ?
C51 P2 Fe1 114.9(3) . . ?
C61 P2 Fe1 124.0(4) . . ?
C4 P2 Fe1 100.7(3) . . ?
C5 N1 C1 114.1(8) . . ?
C5 N1 Fe1 125.3(7) . . ?
C1 N1 Fe1 120.4(6) . . ?
C3 N2 C2 117.9(9) . . ?
C3 N2 Fe1 125.0(7) . . ?
C2 N2 Fe1 116.8(6) . . ?
N1 C1 C11 115.1(8) . . ?
N1 C1 C2 110.0(8) . . ?
C11 C1 C2 108.0(9) . . ?
N1 C1 H1A 107.8 . . ?
C11 C1 H1A 107.8 . . ?
C2 C1 H1A 107.8 . . ?
N2 C2 C21 110.7(7) . . ?
N2 C2 C1 106.7(8) . . ?
C21 C2 C1 117.0(8) . . ?
N2 C2 H2A 107.3 . . ?
C21 C2 H2A 107.3 . . ?
C1 C2 H2A 107.3 . . ?
N2 C3 C4 118.4(9) . . ?
N2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C3 C4 P2 106.8(7) . . ?
C3 C4 H4A 110.4 . . ?
P2 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
P2 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C10 C5 C6 118.3(9) . . ?
C10 C5 N1 126.2(10) . . ?
C6 C5 N1 115.4(8) . . ?
C7 C6 C5 119.4(10) . . ?
C7 C6 P1 127.0(9) . . ?
C5 C6 P1 113.6(7) . . ?
C8 C7 C6 122.6(11) . . ?
C8 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
C7 C8 C9 118.5(10) . . ?
C7 C8 H8A 120.7 . . ?
C9 C8 H8A 120.7 . . ?
C8 C9 C10 121.4(10) . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 C5 119.7(10) . . ?
C9 C10 H10A 120.2 . . ?
C5 C10 H10A 120.2 . . ?
C16 C11 C12 117.8(10) . . ?
C16 C11 C1 120.6(9) . . ?
C12 C11 C1 121.3(9) . . ?
C13 C12 C11 121.0(10) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 120.3(11) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 119.6(11) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C16 C15 C14 118.9(11) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C11 122.2(10) . . ?
C15 C16 H16A 118.9 . . ?
C11 C16 H16A 118.9 . . ?
O1 C17 Fe1 178.0(9) . . ?
C22 C21 C26 120.6(9) . . ?
C22 C21 C2 119.4(9) . . ?
C26 C21 C2 120.0(9) . . ?
C21 C22 C23 119.6(10) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C24 C23 C22 120.0(11) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.2(10) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C24 C25 C26 120.5(10) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C25 C26 C21 119.1(10) . . ?
C25 C26 H26A 120.4 . . ?
C21 C26 H26A 120.4 . . ?
C32 C31 C36 119.9(11) . . ?
C32 C31 P1 117.8(9) . . ?
C36 C31 P1 122.4(8) . . ?
C31 C32 C33 119.8(12) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C34 C33 C32 120.1(13) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 119.7(14) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C36 C35 C34 121.4(14) . . ?
C36 C35 H35A 119.3 . . ?
C34 C35 H35A 119.3 . . ?
C35 C36 C31 119.0(13) . . ?
C35 C36 H36A 120.5 . . ?
C31 C36 H36A 120.5 . . ?
C46 C41 C42 119.9(9) . . ?
C46 C41 P1 123.3(8) . . ?
C42 C41 P1 116.4(8) . . ?
C43 C42 C41 119.5(11) . . ?
C43 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
C44 C43 C42 119.7(11) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C45 C44 C43 120.4(10) . . ?
C45 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C44 C45 C46 120.0(11) . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C41 C46 C45 120.6(10) . . ?
C41 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C56 C51 C52 117.5(9) . . ?
C56 C51 P2 119.4(7) . . ?
C52 C51 P2 123.1(8) . . ?
C53 C52 C51 122.1(11) . . ?
C53 C52 H52A 119.0 . . ?
C51 C52 H52A 119.0 . . ?
C54 C53 C52 118.6(11) . . ?
C54 C53 H53A 120.7 . . ?
C52 C53 H53A 120.7 . . ?
C53 C54 C55 119.9(10) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C56 C55 C54 120.5(11) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C51 C56 C55 121.4(9) . . ?
C51 C56 H56A 119.3 . . ?
C55 C56 H56A 119.3 . . ?
C66 C61 C62 117.7(9) . . ?
C66 C61 P2 123.1(8) . . ?
C62 C61 P2 119.2(7) . . ?
C63 C62 C61 121.1(10) . . ?
C63 C62 H62A 119.5 . . ?
C61 C62 H62A 119.5 . . ?
C64 C63 C62 120.0(12) . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C63 C64 C65 119.9(11) . . ?
C63 C64 H64A 120.1 . . ?
C65 C64 H64A 120.1 . . ?
C64 C65 C66 120.2(10) . . ?
C64 C65 H65A 119.9 . . ?
C66 C65 H65A 119.9 . . ?
C65 C66 C61 121.2(10) . . ?
C65 C66 H66A 119.4 . . ?
C61 C66 H66A 119.4 . . ?
C91 B1 C71 108.1(9) . . ?
C91 B1 C101 112.0(9) . . ?
C71 B1 C101 110.4(8) . . ?
C91 B1 C81 109.6(8) . . ?
C71 B1 C81 110.0(9) . . ?
C101 B1 C81 106.8(8) . . ?
C72 C71 C76 115.9(10) . . ?
C72 C71 B1 120.7(10) . . ?
C76 C71 B1 123.3(10) . . ?
C71 C72 C73 122.4(11) . . ?
C71 C72 H72A 118.8 . . ?
C73 C72 H72A 118.8 . . ?
C74 C73 C72 119.3(11) . . ?
C74 C73 H73A 120.3 . . ?
C72 C73 H73A 120.3 . . ?
C73 C74 C75 120.9(11) . . ?
C73 C74 H74A 119.5 . . ?
C75 C74 H74A 119.5 . . ?
C74 C75 C76 119.4(11) . . ?
C74 C75 H75A 120.3 . . ?
C76 C75 H75A 120.3 . . ?
C75 C76 C71 122.1(11) . . ?
C75 C76 H76A 119.0 . . ?
C71 C76 H76A 119.0 . . ?
C82 C81 C86 115.4(10) . . ?
C82 C81 B1 122.5(9) . . ?
C86 C81 B1 122.1(9) . . ?
C81 C82 C83 122.8(11) . . ?
C81 C82 H82A 118.6 . . ?
C83 C82 H82A 118.6 . . ?
C84 C83 C82 119.8(11) . . ?
C84 C83 H83A 120.1 . . ?
C82 C83 H83A 120.1 . . ?
C83 C84 C85 120.6(11) . . ?
C83 C84 H84A 119.7 . . ?
C85 C84 H84A 119.7 . . ?
C84 C85 C86 118.5(10) . . ?
C84 C85 H85A 120.8 . . ?
C86 C85 H85A 120.8 . . ?
C81 C86 C85 123.0(10) . . ?
C81 C86 H86A 118.5 . . ?
C85 C86 H86A 118.5 . . ?
C96 C91 C92 113.5(10) . . ?
C96 C91 B1 122.5(9) . . ?
C92 C91 B1 123.9(9) . . ?
C93 C92 C91 124.2(10) . . ?
C93 C92 H92A 117.9 . . ?
C91 C92 H92A 117.9 . . ?
C92 C93 C94 119.8(11) . . ?
C92 C93 H93A 120.1 . . ?
C94 C93 H93A 120.1 . . ?
C95 C94 C93 117.8(10) . . ?
C95 C94 H94A 121.1 . . ?
C93 C94 H94A 121.1 . . ?
C96 C95 C94 121.2(10) . . ?
C96 C95 H95A 119.4 . . ?
C94 C95 H95A 119.4 . . ?
C95 C96 C91 123.5(10) . . ?
C95 C96 H96A 118.3 . . ?
C91 C96 H96A 118.3 . . ?
C106 C101 C102 114.6(10) . . ?
C106 C101 B1 122.3(9) . . ?
C102 C101 B1 122.7(9) . . ?
C103 C102 C101 122.3(11) . . ?
C103 C102 H10B 118.8 . . ?
C101 C102 H10B 118.8 . . ?
C102 C103 C104 121.1(11) . . ?
C102 C103 H10C 119.5 . . ?
C104 C103 H10C 119.5 . . ?
C103 C104 C105 118.6(10) . . ?
C103 C104 H10D 120.7 . . ?
C105 C104 H10D 120.7 . . ?
C106 C105 C104 119.8(11) . . ?
C106 C105 H10E 120.1 . . ?
C104 C105 H10E 120.1 . . ?
C105 C106 C101 123.5(11) . . ?
C105 C106 H10F 118.2 . . ?
C101 C106 H10F 118.2 . . ?

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
C17 Fe1 N1 C5 86.6(9) . . . . ?
N2 Fe1 N1 C5 -177.2(8) . . . . ?
P2 Fe1 N1 C5 -110.5(8) . . . . ?
P1 Fe1 N1 C5 -2.1(7) . . . . ?
C17 Fe1 N1 C1 -87.6(8) . . . . ?
N2 Fe1 N1 C1 8.6(7) . . . . ?
P2 Fe1 N1 C1 75.3(8) . . . . ?
P1 Fe1 N1 C1 -176.3(7) . . . . ?
C5 N1 C1 C11 63.2(11) . . . . ?
Fe1 N1 C1 C11 -122.0(8) . . . . ?
C5 N1 C1 C2 -174.6(8) . . . . ?
Fe1 N1 C1 C2 0.2(10) . . . . ?
C3 N2 C2 C21 76.9(11) . . . . ?
Fe1 N2 C2 C21 -108.9(7) . . . . ?
C3 N2 C2 C1 -154.8(8) . . . . ?
Fe1 N2 C2 C1 19.4(9) . . . . ?
N1 C1 C2 N2 -12.0(10) . . . . ?
C11 C1 C2 N2 114.3(9) . . . . ?
N1 C1 C2 C21 112.5(9) . . . . ?
C11 C1 C2 C21 -121.1(9) . . . . ?
C2 N2 C3 C4 -179.8(8) . . . . ?
Fe1 N2 C3 C4 6.4(12) . . . . ?
N2 C3 C4 P2 -22.1(11) . . . . ?
C51 P2 C4 C3 -94.1(7) . . . . ?
C61 P2 C4 C3 154.4(7) . . . . ?
Fe1 P2 C4 C3 24.8(7) . . . . ?
C1 N1 C5 C10 -3.5(14) . . . . ?
Fe1 N1 C5 C10 -178.0(8) . . . . ?
C1 N1 C5 C6 179.3(8) . . . . ?
Fe1 N1 C5 C6 4.8(12) . . . . ?
C10 C5 C6 C7 -3.8(16) . . . . ?
N1 C5 C6 C7 173.7(9) . . . . ?
C10 C5 C6 P1 177.7(8) . . . . ?
N1 C5 C6 P1 -4.9(12) . . . . ?
C41 P1 C6 C7 -46.0(12) . . . . ?
C31 P1 C6 C7 61.5(11) . . . . ?
Fe1 P1 C6 C7 -175.3(10) . . . . ?
C41 P1 C6 C5 132.4(8) . . . . ?
C31 P1 C6 C5 -120.1(8) . . . . ?
Fe1 P1 C6 C5 3.2(8) . . . . ?
C5 C6 C7 C8 1.9(18) . . . . ?
P1 C6 C7 C8 -179.8(10) . . . . ?
C6 C7 C8 C9 1.7(19) . . . . ?
C7 C8 C9 C10 -3.3(19) . . . . ?
C8 C9 C10 C5 1.4(17) . . . . ?
C6 C5 C10 C9 2.2(15) . . . . ?
N1 C5 C10 C9 -174.9(10) . . . . ?
N1 C1 C11 C16 -152.0(10) . . . . ?
C2 C1 C11 C16 84.7(12) . . . . ?
N1 C1 C11 C12 35.0(14) . . . . ?
C2 C1 C11 C12 -88.3(12) . . . . ?
C16 C11 C12 C13 -1.1(17) . . . . ?
C1 C11 C12 C13 172.0(10) . . . . ?
C11 C12 C13 C14 -1.7(18) . . . . ?
C12 C13 C14 C15 4.1(18) . . . . ?
C13 C14 C15 C16 -3.8(17) . . . . ?
C14 C15 C16 C11 0.9(17) . . . . ?
C12 C11 C16 C15 1.5(17) . . . . ?
C1 C11 C16 C15 -171.7(10) . . . . ?
N2 C2 C21 C22 -116.9(11) . . . . ?
C1 C2 C21 C22 120.5(11) . . . . ?
N2 C2 C21 C26 62.9(12) . . . . ?
C1 C2 C21 C26 -59.6(13) . . . . ?
C26 C21 C22 C23 -2.2(18) . . . . ?
C2 C21 C22 C23 177.6(11) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C23 C24 C25 C26 1.3(19) . . . . ?
C24 C25 C26 C21 -1.1(17) . . . . ?
C22 C21 C26 C25 1.5(16) . . . . ?
C2 C21 C26 C25 -178.3(9) . . . . ?
C6 P1 C31 C32 -177.1(8) . . . . ?
C41 P1 C31 C32 -69.3(9) . . . . ?
Fe1 P1 C31 C32 71.3(9) . . . . ?
C6 P1 C31 C36 2.2(10) . . . . ?
C41 P1 C31 C36 110.0(9) . . . . ?
Fe1 P1 C31 C36 -109.3(8) . . . . ?
C36 C31 C32 C33 -3.6(16) . . . . ?
P1 C31 C32 C33 175.7(8) . . . . ?
C31 C32 C33 C34 2.7(16) . . . . ?
C32 C33 C34 C35 -1.7(19) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C34 C35 C36 C31 -2.6(19) . . . . ?
C32 C31 C36 C35 3.5(16) . . . . ?
P1 C31 C36 C35 -175.8(9) . . . . ?
C6 P1 C41 C46 98.0(9) . . . . ?
C31 P1 C41 C46 -12.7(10) . . . . ?
Fe1 P1 C41 C46 -149.7(7) . . . . ?
C6 P1 C41 C42 -75.6(9) . . . . ?
C31 P1 C41 C42 173.8(7) . . . . ?
Fe1 P1 C41 C42 36.7(9) . . . . ?
C46 C41 C42 C43 1.4(15) . . . . ?
P1 C41 C42 C43 175.2(7) . . . . ?
C41 C42 C43 C44 -1.2(15) . . . . ?
C42 C43 C44 C45 0.0(16) . . . . ?
C43 C44 C45 C46 1.1(16) . . . . ?
C42 C41 C46 C45 -0.2(15) . . . . ?
P1 C41 C46 C45 -173.6(8) . . . . ?
C44 C45 C46 C41 -1.0(15) . . . . ?
C61 P2 C51 C56 173.2(9) . . . . ?
C4 P2 C51 C56 63.7(10) . . . . ?
Fe1 P2 C51 C56 -44.8(10) . . . . ?
C61 P2 C51 C52 -9.1(11) . . . . ?
C4 P2 C51 C52 -118.7(10) . . . . ?
Fe1 P2 C51 C52 132.8(9) . . . . ?
C56 C51 C52 C53 1.9(18) . . . . ?
P2 C51 C52 C53 -175.7(10) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C52 C53 C54 C55 -0.3(19) . . . . ?
C53 C54 C55 C56 1.4(17) . . . . ?
C52 C51 C56 C55 -0.8(16) . . . . ?
P2 C51 C56 C55 176.9(8) . . . . ?
C54 C55 C56 C51 -0.8(17) . . . . ?
C51 P2 C61 C66 -110.6(9) . . . . ?
C4 P2 C61 C66 -2.0(10) . . . . ?
Fe1 P2 C61 C66 111.8(9) . . . . ?
C51 P2 C61 C62 68.2(9) . . . . ?
C4 P2 C61 C62 176.8(8) . . . . ?
Fe1 P2 C61 C62 -69.4(9) . . . . ?
C66 C61 C62 C63 -2.6(16) . . . . ?
P2 C61 C62 C63 178.5(9) . . . . ?
C61 C62 C63 C64 2.2(17) . . . . ?
C62 C63 C64 C65 -0.9(18) . . . . ?
C63 C64 C65 C66 0.2(17) . . . . ?
C64 C65 C66 C61 -0.7(16) . . . . ?
C62 C61 C66 C65 1.9(15) . . . . ?
P2 C61 C66 C65 -179.3(8) . . . . ?
C91 B1 C71 C72 80.3(12) . . . . ?
C101 B1 C71 C72 -42.6(14) . . . . ?
C81 B1 C71 C72 -160.1(9) . . . . ?
C91 B1 C71 C76 -96.1(12) . . . . ?
C101 B1 C71 C76 141.1(10) . . . . ?
C81 B1 C71 C76 23.5(14) . . . . ?
C76 C71 C72 C73 1.7(15) . . . . ?
B1 C71 C72 C73 -174.9(10) . . . . ?
C71 C72 C73 C74 -0.7(17) . . . . ?
C72 C73 C74 C75 -0.7(18) . . . . ?
C73 C74 C75 C76 0.8(18) . . . . ?
C74 C75 C76 C71 0.4(17) . . . . ?
C72 C71 C76 C75 -1.6(15) . . . . ?
B1 C71 C76 C75 174.9(10) . . . . ?
C91 B1 C81 C82 33.9(13) . . . . ?
C71 B1 C81 C82 -84.8(12) . . . . ?
C101 B1 C81 C82 155.4(9) . . . . ?
C91 B1 C81 C86 -147.1(9) . . . . ?
C71 B1 C81 C86 94.2(11) . . . . ?
C101 B1 C81 C86 -25.6(12) . . . . ?
C86 C81 C82 C83 -0.6(16) . . . . ?
B1 C81 C82 C83 178.5(10) . . . . ?
C81 C82 C83 C84 1.2(18) . . . . ?
C82 C83 C84 C85 -0.1(17) . . . . ?
C83 C84 C85 C86 -1.3(16) . . . . ?
C82 C81 C86 C85 -0.9(15) . . . . ?
B1 C81 C86 C85 -180.0(9) . . . . ?
C84 C85 C86 C81 1.9(15) . . . . ?
C71 B1 C91 C96 163.6(9) . . . . ?
C101 B1 C91 C96 -74.5(12) . . . . ?
C81 B1 C91 C96 43.8(13) . . . . ?
C71 B1 C91 C92 -18.0(13) . . . . ?
C101 B1 C91 C92 103.8(11) . . . . ?
C81 B1 C91 C92 -137.9(9) . . . . ?
C96 C91 C92 C93 -2.5(14) . . . . ?
B1 C91 C92 C93 179.0(10) . . . . ?
C91 C92 C93 C94 3.0(16) . . . . ?
C92 C93 C94 C95 -2.6(16) . . . . ?
C93 C94 C95 C96 2.1(16) . . . . ?
C94 C95 C96 C91 -1.8(17) . . . . ?
C92 C91 C96 C95 1.9(15) . . . . ?
B1 C91 C96 C95 -179.6(10) . . . . ?
C91 B1 C101 C106 -150.7(9) . . . . ?
C71 B1 C101 C106 -30.1(14) . . . . ?
C81 B1 C101 C106 89.4(11) . . . . ?
C91 B1 C101 C102 36.7(13) . . . . ?
C71 B1 C101 C102 157.3(10) . . . . ?
C81 B1 C101 C102 -83.2(12) . . . . ?
C106 C101 C102 C103 -2.4(16) . . . . ?
B1 C101 C102 C103 170.8(11) . . . . ?
C101 C102 C103 C104 2.3(19) . . . . ?
C102 C103 C104 C105 -0.4(19) . . . . ?
C103 C104 C105 C106 -1.1(19) . . . . ?
C104 C105 C106 C101 0.9(19) . . . . ?
C102 C101 C106 C105 0.8(17) . . . . ?
B1 C101 C106 C105 -172.4(11) . . . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_5d
_database_code_depnum_ccdc_archive 'CCDC 1551973'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H40 Br Fe N2 O P2, C24 H20 B'
_chemical_formula_sum            'C71 H60 B Br Fe N2 O P2'
_chemical_formula_weight         1165.72

# start Validation Reply Form
_vrf_PLAT341_5d                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01666 Ang.  
RESPONSE: The are two independent anions and two independent cations
in the asymmetric unit which is the same as as the contents of the
unit cell in P1 (1423 parameters for 25756 observations). The large
number of parameters may affect the precision. 

;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.301(2)
_cell_length_b                   14.448(3)
_cell_length_c                   19.278(4)
_cell_angle_alpha                110.941(5)
_cell_angle_beta                 97.709(6)
_cell_angle_gamma                101.330(5)
_cell_volume                     2809.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    151(2)
_cell_measurement_reflns_used    8113
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      22.63

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.085
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      151(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92778
_diffrn_reflns_av_unetI/netI     0.1647
_diffrn_reflns_av_R_equivalents  0.1305
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.536
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             25756
_reflns_number_gt                14715
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.995

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0071P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 5061 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.000(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         25756
_refine_ls_number_parameters     1423
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.75892(12) 0.89627(11) 0.57867(8) 0.0171(4) Uani 1 1 d . . . . .
Br1A Br 0.72593(7) 0.73917(6) 0.46147(5) 0.0235(3) Uani 1 1 d . . . . .
O1A O 0.4920(7) 0.8416(6) 0.5634(5) 0.030(2) Uani 1 1 d . . . . .
N1A N 0.7762(7) 0.9708(6) 0.5048(5) 0.0144(19) Uani 1 1 d . . . . .
H1NA H 0.7137 0.9256 0.4565 0.017 Uiso 1 1 calc R U . . .
N2A N 0.9396(7) 0.9171(6) 0.5888(5) 0.0161(19) Uani 1 1 d . . . . .
C1A C 0.9023(7) 0.9694(6) 0.4856(4) 0.0198(19) Uani 1 1 d . . . . .
H1AA H 0.8943 0.8966 0.4516 0.024 Uiso 1 1 calc R U . . .
C2A C 0.9948(6) 0.9909(6) 0.5572(4) 0.0200(17) Uani 1 1 d . . . . .
H2AA H 0.9991 1.0614 0.5941 0.024 Uiso 1 1 calc R U . . .
C3A C 1.0009(9) 0.8694(7) 0.6177(5) 0.016(2) Uani 1 1 d . . . . .
H3AA H 1.0875 0.8814 0.6204 0.019 Uiso 1 1 calc R U . . .
C4A C 0.9390(9) 0.7953(8) 0.6472(7) 0.025(3) Uani 1 1 d . . . . .
H4AA H 0.9839 0.8121 0.6997 0.030 Uiso 1 1 calc R U . . .
H4AB H 0.9405 0.7249 0.6149 0.030 Uiso 1 1 calc R U . . .
C5A C 0.7624(9) 1.1246(8) 0.6068(6) 0.018(2) Uani 1 1 d . . . . .
C6A C 0.7358(9) 1.2199(8) 0.6315(6) 0.022(3) Uani 1 1 d . . . . .
H6AA H 0.7439 1.2574 0.6844 0.027 Uiso 1 1 calc R U . . .
C7A C 0.6977(9) 1.2608(8) 0.5805(7) 0.024(3) Uani 1 1 d . . . . .
H7AA H 0.6848 1.3276 0.5978 0.028 Uiso 1 1 calc R U . . .
C8A C 0.6789(9) 1.2018(8) 0.5033(7) 0.027(3) Uani 1 1 d . . . . .
H8AA H 0.6451 1.2265 0.4677 0.032 Uiso 1 1 calc R U . . .
C9A C 0.7077(9) 1.1083(8) 0.4763(7) 0.021(3) Uani 1 1 d . . . . .
H9AA H 0.6998 1.0716 0.4233 0.025 Uiso 1 1 calc R U . . .
C10A C 0.7485(9) 1.0691(8) 0.5290(6) 0.015(2) Uani 1 1 d . . . . .
C11A C 0.9403(9) 1.0320(8) 0.4402(6) 0.020(2) Uani 1 1 d . . . . .
C12A C 0.9178(9) 0.9825(8) 0.3624(6) 0.023(3) Uani 1 1 d . . . . .
H12A H 0.8809 0.9105 0.3392 0.028 Uiso 1 1 calc R U . . .
C13A C 0.9473(10) 1.0348(9) 0.3178(6) 0.032(3) Uani 1 1 d . . . . .
H13A H 0.9291 0.9995 0.2639 0.039 Uiso 1 1 calc R U . . .
C14A C 1.0040(10) 1.1396(8) 0.3511(6) 0.033(3) Uani 1 1 d . . . . .
H14A H 1.0262 1.1761 0.3203 0.039 Uiso 1 1 calc R U . . .
C15A C 1.0271(10) 1.1889(9) 0.4272(7) 0.029(3) Uani 1 1 d . . . . .
H15A H 1.0663 1.2605 0.4500 0.035 Uiso 1 1 calc R U . . .
C16A C 0.9947(9) 1.1370(8) 0.4735(7) 0.024(3) Uani 1 1 d . . . . .
H16A H 1.0097 1.1732 0.5271 0.028 Uiso 1 1 calc R U . . .
C17A C 0.5966(10) 0.8674(8) 0.5685(6) 0.021(3) Uani 1 1 d . . . . .
C21A C 1.1263(9) 0.9905(8) 0.5445(6) 0.021(2) Uani 1 1 d . . . . .
C22A C 1.1508(9) 0.9060(9) 0.4943(6) 0.042(3) Uani 1 1 d . . . . .
H22A H 1.0878 0.8431 0.4703 0.050 Uiso 1 1 calc R U . . .
C23A C 1.2675(9) 0.9116(8) 0.4785(6) 0.043(3) Uani 1 1 d . . . . .
H23A H 1.2843 0.8525 0.4437 0.052 Uiso 1 1 calc R U . . .
C24A C 1.3594(9) 1.0029(8) 0.5132(6) 0.035(3) Uani 1 1 d . . . . .
H24A H 1.4386 1.0074 0.5012 0.042 Uiso 1 1 calc R U . . .
C25A C 1.3358(8) 1.0853(7) 0.5641(5) 0.033(3) Uani 1 1 d . . . . .
H25A H 1.3991 1.1479 0.5885 0.040 Uiso 1 1 calc R U . . .
C26A C 1.2192(8) 1.0797(7) 0.5815(5) 0.027(2) Uani 1 1 d . . . . .
H26A H 1.2042 1.1375 0.6188 0.032 Uiso 1 1 calc R U . . .
C31A C 0.9450(9) 1.1195(8) 0.7265(6) 0.023(3) Uani 1 1 d . . . . .
C32A C 1.0160(10) 1.2135(9) 0.7295(7) 0.026(3) Uani 1 1 d . . . . .
H32A H 0.9817 1.2467 0.7004 0.032 Uiso 1 1 calc R U . . .
C33A C 1.1332(10) 1.2575(8) 0.7736(7) 0.028(3) Uani 1 1 d . . . . .
H33A H 1.1803 1.3197 0.7737 0.034 Uiso 1 1 calc R U . . .
C34A C 1.1833(10) 1.2126(9) 0.8177(7) 0.031(3) Uani 1 1 d . . . . .
H34A H 1.2638 1.2454 0.8496 0.038 Uiso 1 1 calc R U . . .
C35A C 1.1182(10) 1.1202(9) 0.8161(7) 0.035(3) Uani 1 1 d . . . . .
H35A H 1.1542 1.0882 0.8456 0.042 Uiso 1 1 calc R U . . .
C36A C 0.9992(10) 1.0747(9) 0.7709(6) 0.026(3) Uani 1 1 d . . . . .
H36A H 0.9538 1.0115 0.7702 0.031 Uiso 1 1 calc R U . . .
C41A C 0.6934(9) 1.0952(8) 0.7334(6) 0.020(2) Uani 1 1 d . . . . .
C42A C 0.7376(9) 1.1445(8) 0.8120(6) 0.026(3) Uani 1 1 d . . . . .
H42A H 0.8231 1.1580 0.8333 0.031 Uiso 1 1 calc R U . . .
C43A C 0.6573(9) 1.1744(8) 0.8598(6) 0.031(3) Uani 1 1 d . . . . .
H43A H 0.6882 1.2089 0.9133 0.037 Uiso 1 1 calc R U . . .
C44A C 0.5335(10) 1.1536(8) 0.8288(6) 0.037(3) Uani 1 1 d . . . . .
H44A H 0.4789 1.1726 0.8616 0.045 Uiso 1 1 calc R U . . .
C45A C 0.4880(10) 1.1067(8) 0.7529(6) 0.031(3) Uani 1 1 d . . . . .
H45A H 0.4023 1.0946 0.7328 0.037 Uiso 1 1 calc R U . . .
C46A C 0.5652(9) 1.0759(8) 0.7038(6) 0.022(2) Uani 1 1 d . . . . .
H46A H 0.5321 1.0418 0.6505 0.026 Uiso 1 1 calc R U . . .
C51A C 0.6840(9) 0.6692(8) 0.6102(6) 0.020(3) Uani 1 1 d . . . . .
C52A C 0.7103(10) 0.5882(8) 0.5545(7) 0.024(3) Uani 1 1 d . . . . .
H52A H 0.7817 0.6007 0.5348 0.028 Uiso 1 1 calc R U . . .
C53A C 0.6339(10) 0.4902(8) 0.5278(7) 0.027(3) Uani 1 1 d . . . . .
H53A H 0.6531 0.4360 0.4895 0.032 Uiso 1 1 calc R U . . .
C54A C 0.5299(11) 0.4693(10) 0.5555(8) 0.036(3) Uani 1 1 d . . . . .
H54A H 0.4780 0.4013 0.5370 0.044 Uiso 1 1 calc R U . . .
C55A C 0.5027(10) 0.5499(9) 0.6111(7) 0.031(3) Uani 1 1 d . . . . .
H55A H 0.4309 0.5367 0.6304 0.037 Uiso 1 1 calc R U . . .
C56A C 0.5773(9) 0.6474(8) 0.6384(7) 0.024(3) Uani 1 1 d . . . . .
H56A H 0.5575 0.7011 0.6767 0.029 Uiso 1 1 calc R U . . .
C61A C 0.7681(9) 0.8445(8) 0.7465(6) 0.018(3) Uani 1 1 d . . . . .
C62A C 0.8397(10) 0.8223(9) 0.8002(7) 0.027(3) Uani 1 1 d . . . . .
H62A H 0.9019 0.7882 0.7858 0.033 Uiso 1 1 calc R U . . .
C63A C 0.8231(11) 0.8479(9) 0.8726(7) 0.029(3) Uani 1 1 d . . . . .
H63A H 0.8751 0.8340 0.9085 0.035 Uiso 1 1 calc R U . . .
C64A C 0.7294(10) 0.8947(9) 0.8939(7) 0.028(3) Uani 1 1 d . . . . .
H64A H 0.7179 0.9131 0.9446 0.033 Uiso 1 1 calc R U . . .
C65A C 0.6538(11) 0.9144(9) 0.8417(7) 0.030(3) Uani 1 1 d . . . . .
H65A H 0.5876 0.9434 0.8555 0.036 Uiso 1 1 calc R U . . .
C66A C 0.6747(10) 0.8917(8) 0.7688(7) 0.024(3) Uani 1 1 d . . . . .
H66A H 0.6249 0.9084 0.7337 0.029 Uiso 1 1 calc R U . . .
P1A P 0.7912(2) 1.0557(2) 0.66727(17) 0.0189(7) Uani 1 1 d . . . . .
P2A P 0.7782(2) 0.8013(2) 0.64680(17) 0.0191(7) Uani 1 1 d . . . . .
Fe1B Fe 0.49175(12) 0.70269(10) 0.21136(8) 0.0161(4) Uani 1 1 d . . . . .
Br1B Br 0.54127(7) 0.85564(6) 0.33399(5) 0.0238(3) Uani 1 1 d . . . . .
O1B O 0.7560(6) 0.7451(6) 0.2218(5) 0.028(2) Uani 1 1 d . . . . .
N1B N 0.4680(7) 0.6193(6) 0.2772(5) 0.016(2) Uani 1 1 d . . . . .
H1NB H 0.5115 0.6653 0.3310 0.019 Uiso 1 1 calc R U . . .
N2B N 0.3176(7) 0.7047(6) 0.2145(4) 0.0165(19) Uani 1 1 d . . . . .
C1B C 0.3287(6) 0.5849(5) 0.2750(4) 0.0153(18) Uani 1 1 d . . . . .
H1BA H 0.2911 0.5231 0.2265 0.018 Uiso 1 1 calc R U . . .
C2B C 0.2685(6) 0.6682(5) 0.2712(4) 0.0182(17) Uani 1 1 d . . . . .
H2BA H 0.2983 0.7270 0.3221 0.022 Uiso 1 1 calc R U . . .
C3B C 0.2573(9) 0.7521(7) 0.1856(6) 0.022(2) Uani 1 1 d . . . . .
H3BA H 0.1768 0.7546 0.1938 0.027 Uiso 1 1 calc R U . . .
C4B C 0.3122(9) 0.8036(8) 0.1393(6) 0.020(3) Uani 1 1 d . . . . .
H4BA H 0.3090 0.8762 0.1591 0.024 Uiso 1 1 calc R U . . .
H4BB H 0.2639 0.7696 0.0859 0.024 Uiso 1 1 calc R U . . .
C5B C 0.5003(8) 0.4747(8) 0.1777(6) 0.014(2) Uani 1 1 d . . . . .
C6B C 0.5296(9) 0.3804(8) 0.1510(7) 0.021(2) Uani 1 1 d . . . . .
H6BA H 0.5187 0.3427 0.0979 0.025 Uiso 1 1 calc R U . . .
C7B C 0.5741(9) 0.3425(8) 0.2023(7) 0.025(3) Uani 1 1 d . . . . .
H7BA H 0.5953 0.2790 0.1841 0.029 Uiso 1 1 calc R U . . .
C8B C 0.5887(9) 0.3950(8) 0.2800(7) 0.026(3) Uani 1 1 d . . . . .
H8BA H 0.6189 0.3672 0.3144 0.031 Uiso 1 1 calc R U . . .
C9B C 0.5589(9) 0.4890(8) 0.3074(6) 0.018(2) Uani 1 1 d . . . . .
H9BA H 0.5700 0.5266 0.3606 0.022 Uiso 1 1 calc R U . . .
C10B C 0.5129(9) 0.5262(8) 0.2557(6) 0.015(2) Uani 1 1 d . . . . .
C11B C 0.3064(9) 0.5529(8) 0.3396(6) 0.016(2) Uani 1 1 d . . . . .
C12B C 0.3474(9) 0.6224(8) 0.4133(6) 0.024(3) Uani 1 1 d . . . . .
H12B H 0.3912 0.6910 0.4243 0.029 Uiso 1 1 calc R U . . .
C13B C 0.3247(10) 0.5925(8) 0.4718(7) 0.031(3) Uani 1 1 d . . . . .
H13B H 0.3518 0.6410 0.5230 0.037 Uiso 1 1 calc R U . . .
C14B C 0.2628(9) 0.4919(8) 0.4561(6) 0.029(3) Uani 1 1 d . . . . .
H14B H 0.2489 0.4712 0.4965 0.035 Uiso 1 1 calc R U . . .
C15B C 0.2213(10) 0.4222(9) 0.3813(7) 0.034(3) Uani 1 1 d . . . . .
H15B H 0.1772 0.3535 0.3701 0.041 Uiso 1 1 calc R U . . .
C16B C 0.2439(9) 0.4520(8) 0.3236(7) 0.025(3) Uani 1 1 d . . . . .
H16B H 0.2167 0.4037 0.2722 0.030 Uiso 1 1 calc R U . . .
C17B C 0.6529(10) 0.7244(8) 0.2169(6) 0.018(2) Uani 1 1 d . . . . .
C21B C 0.1295(8) 0.6324(8) 0.2580(6) 0.018(2) Uani 1 1 d . . . . .
C22B C 0.0722(9) 0.6806(9) 0.3124(6) 0.039(3) Uani 1 1 d . . . . .
H22B H 0.1187 0.7403 0.3555 0.046 Uiso 1 1 calc R U . . .
C23B C -0.0549(9) 0.6431(10) 0.3059(6) 0.047(4) Uani 1 1 d . . . . .
H23B H -0.0936 0.6768 0.3449 0.057 Uiso 1 1 calc R U . . .
C24B C -0.1222(9) 0.5595(9) 0.2446(6) 0.042(3) Uani 1 1 d . . . . .
H24B H -0.2084 0.5343 0.2397 0.050 Uiso 1 1 calc R U . . .
C25B C -0.0655(8) 0.5116(7) 0.1898(5) 0.033(3) Uani 1 1 d . . . . .
H25B H -0.1124 0.4524 0.1465 0.039 Uiso 1 1 calc R U . . .
C26B C 0.0602(8) 0.5480(7) 0.1962(5) 0.026(2) Uani 1 1 d . . . . .
H26B H 0.0983 0.5139 0.1570 0.031 Uiso 1 1 calc R U . . .
C31B C 0.2949(8) 0.4789(8) 0.0671(6) 0.013(2) Uani 1 1 d . . . . .
C32B C 0.2323(9) 0.3879(8) 0.0675(6) 0.021(3) Uani 1 1 d . . . . .
H32B H 0.2712 0.3569 0.0967 0.025 Uiso 1 1 calc R U . . .
C33B C 0.1099(10) 0.3406(9) 0.0246(7) 0.028(3) Uani 1 1 d . . . . .
H33B H 0.0668 0.2766 0.0238 0.034 Uiso 1 1 calc R U . . .
C34B C 0.0526(10) 0.3868(8) -0.0161(6) 0.029(3) Uani 1 1 d . . . . .
H34B H -0.0313 0.3565 -0.0430 0.035 Uiso 1 1 calc R U . . .
C35B C 0.1179(10) 0.4785(9) -0.0177(7) 0.036(3) Uani 1 1 d . . . . .
H35B H 0.0806 0.5083 -0.0485 0.043 Uiso 1 1 calc R U . . .
C36B C 0.2369(9) 0.5255(8) 0.0258(6) 0.024(3) Uani 1 1 d . . . . .
H36B H 0.2796 0.5901 0.0274 0.029 Uiso 1 1 calc R U . . .
C41B C 0.5430(9) 0.5021(8) 0.0460(6) 0.019(2) Uani 1 1 d . . . . .
C42B C 0.4872(10) 0.4502(8) -0.0296(6) 0.027(3) Uani 1 1 d . . . . .
H42B H 0.4005 0.4390 -0.0459 0.033 Uiso 1 1 calc R U . . .
C43B C 0.5564(10) 0.4138(9) -0.0830(7) 0.038(3) Uani 1 1 d . . . . .
H43B H 0.5171 0.3769 -0.1353 0.046 Uiso 1 1 calc R U . . .
C44B C 0.6827(10) 0.4317(8) -0.0592(6) 0.034(3) Uani 1 1 d . . . . .
H44B H 0.7300 0.4057 -0.0953 0.040 Uiso 1 1 calc R U . . .
C45B C 0.7410(10) 0.4875(9) 0.0170(7) 0.037(3) Uani 1 1 d . . . . .
H45B H 0.8283 0.5028 0.0331 0.045 Uiso 1 1 calc R U . . .
C46B C 0.6703(9) 0.5202(8) 0.0686(6) 0.024(2) Uani 1 1 d . . . . .
H46B H 0.7092 0.5562 0.1211 0.029 Uiso 1 1 calc R U . . .
C51B C 0.5703(9) 0.9316(8) 0.1809(6) 0.017(3) Uani 1 1 d . . . . .
C52B C 0.5413(10) 1.0080(8) 0.2396(6) 0.023(3) Uani 1 1 d . . . . .
H52B H 0.4721 0.9915 0.2601 0.027 Uiso 1 1 calc R U . . .
C53B C 0.6155(10) 1.1094(9) 0.2679(7) 0.028(3) Uani 1 1 d . . . . .
H53B H 0.5954 1.1626 0.3066 0.034 Uiso 1 1 calc R U . . .
C54B C 0.7180(11) 1.1312(9) 0.2391(7) 0.029(3) Uani 1 1 d . . . . .
H54B H 0.7687 1.1998 0.2589 0.035 Uiso 1 1 calc R U . . .
C55B C 0.7486(10) 1.0563(9) 0.1824(7) 0.029(3) Uani 1 1 d . . . . .
H55B H 0.8193 1.0723 0.1630 0.035 Uiso 1 1 calc R U . . .
C56B C 0.6732(9) 0.9559(9) 0.1541(7) 0.023(3) Uani 1 1 d . . . . .
H56B H 0.6938 0.9032 0.1153 0.028 Uiso 1 1 calc R U . . .
C61B C 0.4909(9) 0.7548(8) 0.0435(6) 0.019(3) Uani 1 1 d . . . . .
C62B C 0.4157(10) 0.7772(9) -0.0087(7) 0.028(3) Uani 1 1 d . . . . .
H62B H 0.3515 0.8088 0.0053 0.033 Uiso 1 1 calc R U . . .
C63B C 0.4375(11) 0.7515(10) -0.0828(7) 0.034(3) Uani 1 1 d . . . . .
H63B H 0.3876 0.7663 -0.1192 0.041 Uiso 1 1 calc R U . . .
C64B C 0.5295(11) 0.7058(9) -0.1030(7) 0.034(3) Uani 1 1 d . . . . .
H64B H 0.5420 0.6879 -0.1534 0.041 Uiso 1 1 calc R U . . .
C65B C 0.6043(10) 0.6853(8) -0.0506(6) 0.024(3) Uani 1 1 d . . . . .
H65B H 0.6680 0.6531 -0.0647 0.029 Uiso 1 1 calc R U . . .
C66B C 0.5857(10) 0.7123(8) 0.0226(7) 0.023(3) Uani 1 1 d . . . . .
H66B H 0.6397 0.7011 0.0593 0.028 Uiso 1 1 calc R U . . .
P1B P 0.4554(2) 0.5435(2) 0.11988(16) 0.0168(7) Uani 1 1 d . . . . .
P2B P 0.4750(2) 0.7979(2) 0.14213(17) 0.0174(7) Uani 1 1 d . . . . .
C71A C 1.2678(9) 1.0807(8) 1.0734(6) 0.019(3) Uani 1 1 d . . . . .
C72A C 1.2591(10) 1.1288(8) 1.0219(6) 0.023(3) Uani 1 1 d . . . . .
H72A H 1.1852 1.1479 1.0110 0.028 Uiso 1 1 calc R U . . .
C73A C 1.3535(10) 1.1495(9) 0.9862(7) 0.029(3) Uani 1 1 d . . . . .
H73A H 1.3435 1.1836 0.9527 0.035 Uiso 1 1 calc R U . . .
C74A C 1.4633(10) 1.1210(9) 0.9988(7) 0.029(3) Uani 1 1 d . . . . .
H74A H 1.5279 1.1344 0.9740 0.035 Uiso 1 1 calc R U . . .
C75A C 1.4741(10) 1.0727(9) 1.0487(7) 0.028(3) Uani 1 1 d . . . . .
H75A H 1.5471 1.0519 1.0585 0.034 Uiso 1 1 calc R U . . .
C76A C 1.3790(10) 1.0543(9) 1.0844(7) 0.025(3) Uani 1 1 d . . . . .
H76A H 1.3902 1.0215 1.1187 0.030 Uiso 1 1 calc R U . . .
C81A C 1.2232(10) 1.0800(9) 1.2043(7) 0.023(3) Uani 1 1 d . . . . .
C82A C 1.3057(9) 1.1792(9) 1.2488(7) 0.027(3) Uani 1 1 d . . . . .
H82A H 1.3229 1.2267 1.2256 0.032 Uiso 1 1 calc R U . . .
C83A C 1.3616(10) 1.2086(10) 1.3248(7) 0.032(3) Uani 1 1 d . . . . .
H83A H 1.4157 1.2754 1.3525 0.039 Uiso 1 1 calc R U . . .
C84A C 1.3385(11) 1.1407(11) 1.3606(7) 0.043(4) Uani 1 1 d . . . . .
H84A H 1.3766 1.1611 1.4127 0.052 Uiso 1 1 calc R U . . .
C85A C 1.2606(10) 1.0444(10) 1.3203(7) 0.033(3) Uani 1 1 d . . . . .
H85A H 1.2444 0.9974 1.3441 0.040 Uiso 1 1 calc R U . . .
C86A C 1.2051(10) 1.0158(9) 1.2435(7) 0.028(3) Uani 1 1 d . . . . .
H86A H 1.1518 0.9485 1.2166 0.033 Uiso 1 1 calc R U . . .
C91A C 1.0870(9) 0.9288(9) 1.0707(6) 0.020(3) Uani 1 1 d . . . . .
C92A C 0.9884(10) 0.8824(8) 1.0939(7) 0.030(3) Uani 1 1 d . . . . .
H92A H 0.9594 0.9248 1.1345 0.036 Uiso 1 1 calc R U . . .
C93A C 0.9304(10) 0.7784(10) 1.0614(8) 0.037(3) Uani 1 1 d . . . . .
H93A H 0.8647 0.7510 1.0803 0.044 Uiso 1 1 calc R U . . .
C94A C 0.9684(11) 0.7145(9) 1.0013(7) 0.034(3) Uani 1 1 d . . . . .
H94A H 0.9299 0.6428 0.9789 0.041 Uiso 1 1 calc R U . . .
C96A C 1.0642(10) 0.7569(9) 0.9739(7) 0.028(3) Uani 1 1 d . . . . .
H96A H 1.0909 0.7144 0.9321 0.034 Uiso 1 1 calc R U . . .
C97A C 1.1193(10) 0.8604(9) 1.0082(7) 0.025(3) Uani 1 1 d . . . . .
H97A H 1.1838 0.8877 0.9884 0.030 Uiso 1 1 calc R U . . .
C101 C 1.0532(9) 1.1166(8) 1.1105(7) 0.018(3) Uani 1 1 d . . . . .
C102 C 0.9626(10) 1.0855(8) 1.0438(6) 0.024(3) Uani 1 1 d . . . . .
H10A H 0.9625 1.0263 1.0013 0.028 Uiso 1 1 calc R U . . .
C103 C 0.8728(10) 1.1368(9) 1.0366(7) 0.031(3) Uani 1 1 d . . . . .
H10B H 0.8136 1.1125 0.9899 0.037 Uiso 1 1 calc R U . . .
C104 C 0.8696(10) 1.2226(8) 1.0970(7) 0.028(3) Uani 1 1 d . . . . .
H10C H 0.8088 1.2584 1.0927 0.033 Uiso 1 1 calc R U . . .
C105 C 0.9580(10) 1.2556(9) 1.1648(7) 0.028(3) Uani 1 1 d . . . . .
H10D H 0.9577 1.3146 1.2073 0.033 Uiso 1 1 calc R U . . .
C106 C 1.0459(9) 1.2029(8) 1.1701(6) 0.020(3) Uani 1 1 d . . . . .
H10E H 1.1045 1.2270 1.2170 0.024 Uiso 1 1 calc R U . . .
B1A B 1.1563(11) 1.0516(10) 1.1158(8) 0.021(3) Uani 1 1 d . . . . .
C71B C 1.0356(9) 0.5290(8) 0.5883(6) 0.021(3) Uani 1 1 d . . . . .
C72B C 0.9512(10) 0.4342(9) 0.5435(7) 0.028(3) Uani 1 1 d . . . . .
H72B H 0.9295 0.3864 0.5660 0.034 Uiso 1 1 calc R U . . .
C73B C 0.8974(11) 0.4068(10) 0.4668(7) 0.036(3) Uani 1 1 d . . . . .
H73B H 0.8426 0.3405 0.4385 0.043 Uiso 1 1 calc R U . . .
C74B C 0.9214(11) 0.4723(10) 0.4323(7) 0.036(3) Uani 1 1 d . . . . .
H74B H 0.8853 0.4534 0.3801 0.044 Uiso 1 1 calc R U . . .
C75B C 1.0017(11) 0.5694(10) 0.4764(7) 0.038(3) Uani 1 1 d . . . . .
H75B H 1.0179 0.6186 0.4544 0.046 Uiso 1 1 calc R U . . .
C76B C 1.0568(10) 0.5947(9) 0.5501(7) 0.026(3) Uani 1 1 d . . . . .
H76B H 1.1129 0.6607 0.5772 0.031 Uiso 1 1 calc R U . . .
C81B C 0.9872(9) 0.5254(8) 0.7202(6) 0.021(3) Uani 1 1 d . . . . .
C82B C 0.9915(10) 0.4759(8) 0.7701(6) 0.023(3) Uani 1 1 d . . . . .
H82B H 1.0639 0.4552 0.7815 0.027 Uiso 1 1 calc R U . . .
C83B C 0.8935(10) 0.4556(9) 0.8040(6) 0.027(3) Uani 1 1 d . . . . .
H83B H 0.8997 0.4215 0.8378 0.033 Uiso 1 1 calc R U . . .
C84B C 0.7884(11) 0.4848(9) 0.7883(7) 0.033(3) Uani 1 1 d . . . . .
H84B H 0.7214 0.4704 0.8110 0.040 Uiso 1 1 calc R U . . .
C85B C 0.7790(11) 0.5343(9) 0.7405(7) 0.034(3) Uani 1 1 d . . . . .
H85B H 0.7065 0.5556 0.7305 0.040 Uiso 1 1 calc R U . . .
C86B C 0.8773(10) 0.5533(9) 0.7063(7) 0.027(3) Uani 1 1 d . . . . .
H86B H 0.8693 0.5867 0.6721 0.033 Uiso 1 1 calc R U . . .
C91B C 1.1976(10) 0.4888(9) 0.6818(6) 0.021(3) Uani 1 1 d . . . . .
C92B C 1.2882(10) 0.5151(9) 0.7482(7) 0.030(3) Uani 1 1 d . . . . .
H92B H 1.2894 0.5735 0.7917 0.035 Uiso 1 1 calc R U . . .
C93B C 1.3766(10) 0.4614(10) 0.7548(8) 0.035(3) Uani 1 1 d . . . . .
H93B H 1.4348 0.4829 0.8015 0.041 Uiso 1 1 calc R U . . .
C94B C 1.3781(10) 0.3763(9) 0.6920(8) 0.032(3) Uani 1 1 d . . . . .
H94B H 1.4392 0.3404 0.6949 0.039 Uiso 1 1 calc R U . . .
C95B C 1.2915(11) 0.3447(9) 0.6261(7) 0.031(3) Uani 1 1 d . . . . .
H95A H 1.2908 0.2853 0.5836 0.037 Uiso 1 1 calc R U . . .
C96B C 1.2034(10) 0.3994(9) 0.6209(7) 0.028(3) Uani 1 1 d . . . . .
H96B H 1.1444 0.3754 0.5741 0.034 Uiso 1 1 calc R U . . .
C111 C 1.1701(9) 0.6767(8) 0.7221(6) 0.021(3) Uani 1 1 d . . . . .
C112 C 1.2719(9) 0.7232(9) 0.7000(6) 0.024(3) Uani 1 1 d . . . . .
H11A H 1.3029 0.6808 0.6604 0.029 Uiso 1 1 calc R U . . .
C113 C 1.3288(10) 0.8269(9) 0.7327(7) 0.032(3) Uani 1 1 d . . . . .
H11B H 1.3945 0.8544 0.7139 0.039 Uiso 1 1 calc R U . . .
C114 C 1.2906(10) 0.8920(10) 0.7934(7) 0.030(3) Uani 1 1 d . . . . .
H11C H 1.3292 0.9637 0.8157 0.035 Uiso 1 1 calc R U . . .
C115 C 1.1974(11) 0.8508(8) 0.8199(7) 0.027(3) Uani 1 1 d . . . . .
H11D H 1.1727 0.8935 0.8627 0.032 Uiso 1 1 calc R U . . .
C116 C 1.1373(10) 0.7457(8) 0.7846(6) 0.022(3) Uani 1 1 d . . . . .
H11E H 1.0710 0.7195 0.8037 0.026 Uiso 1 1 calc R U . . .
B1B B 1.0972(11) 0.5544(10) 0.6783(8) 0.021(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A C17A 1.767(12) . ?
Fe1A N2A 1.976(8) . ?
Fe1A N1A 2.077(8) . ?
Fe1A P2A 2.233(3) . ?
Fe1A P1A 2.247(3) . ?
Fe1A Br1A 2.4843(19) . ?
O1A C17A 1.147(12) . ?
N1A C10A 1.440(12) . ?
N1A C1A 1.521(11) . ?
N1A H1NA 1.0000 . ?
N2A C3A 1.275(11) . ?
N2A C2A 1.485(10) . ?
C1A C2A 1.507(9) . ?
C1A C11A 1.511(13) . ?
C1A H1AA 1.0000 . ?
C2A C21A 1.538(12) . ?
C2A H2AA 1.0000 . ?
C3A C4A 1.485(14) . ?
C3A H3AA 0.9500 . ?
C4A P2A 1.835(11) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C10A 1.395(14) . ?
C5A C6A 1.395(14) . ?
C5A P1A 1.819(10) . ?
C6A C7A 1.378(14) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.386(15) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.385(15) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.396(14) . ?
C9A H9AA 0.9500 . ?
C11A C12A 1.373(14) . ?
C11A C16A 1.386(14) . ?
C12A C13A 1.367(14) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.389(14) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.344(15) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.397(15) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C22A 1.366(14) . ?
C21A C26A 1.372(13) . ?
C22A C23A 1.386(13) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.382(13) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.346(14) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.397(13) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C36A 1.392(14) . ?
C31A C32A 1.412(15) . ?
C31A P1A 1.805(10) . ?
C32A C33A 1.364(14) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.368(15) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.380(16) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.389(14) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C41A C42A 1.391(14) . ?
C41A C46A 1.417(13) . ?
C41A P1A 1.810(11) . ?
C42A C43A 1.397(15) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.373(13) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.349(15) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.388(14) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C52A 1.391(15) . ?
C51A C56A 1.413(16) . ?
C51A P2A 1.819(11) . ?
C52A C53A 1.377(14) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.379(17) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.393(17) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.362(15) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
C61A C62A 1.395(14) . ?
C61A C66A 1.401(15) . ?
C61A P2A 1.823(12) . ?
C62A C63A 1.359(16) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.395(17) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.376(15) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.388(16) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
Fe1B C17B 1.768(11) . ?
Fe1B N2B 1.982(8) . ?
Fe1B N1B 2.047(9) . ?
Fe1B P2B 2.248(3) . ?
Fe1B P1B 2.260(3) . ?
Fe1B Br1B 2.4920(19) . ?
O1B C17B 1.126(12) . ?
N1B C10B 1.472(12) . ?
N1B C1B 1.545(10) . ?
N1B H1NB 1.0000 . ?
N2B C3B 1.263(11) . ?
N2B C2B 1.497(10) . ?
C1B C11B 1.509(12) . ?
C1B C2B 1.514(9) . ?
C1B H1BA 1.0000 . ?
C2B C21B 1.509(11) . ?
C2B H2BA 1.0000 . ?
C3B C4B 1.476(14) . ?
C3B H3BA 0.9500 . ?
C4B P2B 1.852(10) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C10B 1.391(14) . ?
C5B C6B 1.398(14) . ?
C5B P1B 1.823(10) . ?
C6B C7B 1.375(14) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.384(16) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.397(14) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.381(13) . ?
C9B H9BA 0.9500 . ?
C11B C12B 1.365(14) . ?
C11B C16B 1.390(14) . ?
C12B C13B 1.380(14) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.386(14) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.381(15) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.367(15) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C22B 1.358(14) . ?
C21B C26B 1.362(12) . ?
C22B C23B 1.403(13) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.347(14) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.355(13) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.386(12) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C32B 1.368(14) . ?
C31B C36B 1.391(13) . ?
C31B P1B 1.832(9) . ?
C32B C33B 1.408(14) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.375(14) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.397(15) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.381(14) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C41B C42B 1.368(13) . ?
C41B C46B 1.389(13) . ?
C41B P1B 1.835(11) . ?
C42B C43B 1.392(15) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.381(14) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.388(15) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.370(15) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C51B C56B 1.369(16) . ?
C51B C52B 1.398(15) . ?
C51B P2B 1.839(10) . ?
C52B C53B 1.404(14) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.380(17) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.374(16) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.397(14) . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C61B C66B 1.373(15) . ?
C61B C62B 1.397(14) . ?
C61B P2B 1.822(11) . ?
C62B C63B 1.412(17) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.365(17) . ?
C63B H63B 0.9500 . ?
C64B C65B 1.381(15) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.380(15) . ?
C65B H65B 0.9500 . ?
C66B H66B 0.9500 . ?
C71A C76A 1.394(14) . ?
C71A C72A 1.405(15) . ?
C71A B1A 1.657(17) . ?
C72A C73A 1.385(16) . ?
C72A H72A 0.9500 . ?
C73A C74A 1.400(15) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.381(15) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.385(16) . ?
C75A H75A 0.9500 . ?
C76A H76A 0.9500 . ?
C81A C86A 1.394(15) . ?
C81A C82A 1.429(15) . ?
C81A B1A 1.638(17) . ?
C82A C83A 1.388(15) . ?
C82A H82A 0.9500 . ?
C83A C84A 1.392(17) . ?
C83A H83A 0.9500 . ?
C84A C85A 1.371(17) . ?
C84A H84A 0.9500 . ?
C85A C86A 1.402(15) . ?
C85A H85A 0.9500 . ?
C86A H86A 0.9500 . ?
C91A C92A 1.394(15) . ?
C91A C97A 1.404(15) . ?
C91A B1A 1.639(16) . ?
C92A C93A 1.382(15) . ?
C92A H92A 0.9500 . ?
C93A C94A 1.379(17) . ?
C93A H93A 0.9500 . ?
C94A C96A 1.396(17) . ?
C94A H94A 0.9500 . ?
C96A C97A 1.371(15) . ?
C96A H96A 0.9500 . ?
C97A H97A 0.9500 . ?
C101 C106 1.387(15) . ?
C101 C102 1.399(14) . ?
C101 B1A 1.648(15) . ?
C102 C103 1.389(15) . ?
C102 H10A 0.9500 . ?
C103 C104 1.375(16) . ?
C103 H10B 0.9500 . ?
C104 C105 1.396(15) . ?
C104 H10C 0.9500 . ?
C105 C106 1.379(14) . ?
C105 H10D 0.9500 . ?
C106 H10E 0.9500 . ?
C71B C72B 1.396(15) . ?
C71B C76B 1.401(15) . ?
C71B B1B 1.657(17) . ?
C72B C73B 1.400(15) . ?
C72B H72B 0.9500 . ?
C73B C74B 1.345(17) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.397(17) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.357(15) . ?
C75B H75B 0.9500 . ?
C76B H76B 0.9500 . ?
C81B C82B 1.388(15) . ?
C81B C86B 1.401(14) . ?
C81B B1B 1.637(17) . ?
C82B C83B 1.394(16) . ?
C82B H82B 0.9500 . ?
C83B C84B 1.369(15) . ?
C83B H83B 0.9500 . ?
C84B C85B 1.358(15) . ?
C84B H84B 0.9500 . ?
C85B C86B 1.397(16) . ?
C85B H85B 0.9500 . ?
C86B H86B 0.9500 . ?
C91B C92B 1.408(15) . ?
C91B C96B 1.422(16) . ?
C91B B1B 1.624(16) . ?
C92B C93B 1.399(15) . ?
C92B H92B 0.9500 . ?
C93B C94B 1.388(17) . ?
C93B H93B 0.9500 . ?
C94B C95B 1.362(15) . ?
C94B H94B 0.9500 . ?
C95B C96B 1.402(15) . ?
C95B H95A 0.9500 . ?
C96B H96B 0.9500 . ?
C111 C112 1.410(15) . ?
C111 C116 1.411(15) . ?
C111 B1B 1.640(16) . ?
C112 C113 1.376(15) . ?
C112 H11A 0.9500 . ?
C113 C114 1.395(16) . ?
C113 H11B 0.9500 . ?
C114 C115 1.357(16) . ?
C114 H11C 0.9500 . ?
C115 C116 1.402(15) . ?
C115 H11D 0.9500 . ?
C116 H11E 0.9500 . ?

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
C17A Fe1A N2A 175.5(4) . . ?
C17A Fe1A N1A 99.5(4) . . ?
N2A Fe1A N1A 83.5(3) . . ?
C17A Fe1A P2A 92.0(4) . . ?
N2A Fe1A P2A 84.6(3) . . ?
N1A Fe1A P2A 165.8(3) . . ?
C17A Fe1A P1A 93.8(4) . . ?
N2A Fe1A P1A 89.9(2) . . ?
N1A Fe1A P1A 83.9(2) . . ?
P2A Fe1A P1A 103.80(13) . . ?
C17A Fe1A Br1A 87.9(4) . . ?
N2A Fe1A Br1A 89.1(2) . . ?
N1A Fe1A Br1A 83.7(2) . . ?
P2A Fe1A Br1A 88.43(10) . . ?
P1A Fe1A Br1A 167.59(11) . . ?
C10A N1A C1A 115.9(7) . . ?
C10A N1A Fe1A 115.5(7) . . ?
C1A N1A Fe1A 106.5(5) . . ?
C10A N1A H1NA 106.0 . . ?
C1A N1A H1NA 106.0 . . ?
Fe1A N1A H1NA 106.0 . . ?
C3A N2A C2A 123.9(8) . . ?
C3A N2A Fe1A 122.9(7) . . ?
C2A N2A Fe1A 113.2(5) . . ?
C2A C1A C11A 115.9(7) . . ?
C2A C1A N1A 108.6(6) . . ?
C11A C1A N1A 115.0(7) . . ?
C2A C1A H1AA 105.5 . . ?
C11A C1A H1AA 105.5 . . ?
N1A C1A H1AA 105.5 . . ?
N2A C2A C1A 105.6(6) . . ?
N2A C2A C21A 115.8(7) . . ?
C1A C2A C21A 113.2(7) . . ?
N2A C2A H2AA 107.2 . . ?
C1A C2A H2AA 107.2 . . ?
C21A C2A H2AA 107.2 . . ?
N2A C3A C4A 120.9(9) . . ?
N2A C3A H3AA 119.5 . . ?
C4A C3A H3AA 119.5 . . ?
C3A C4A P2A 109.8(7) . . ?
C3A C4A H4AA 109.7 . . ?
P2A C4A H4AA 109.7 . . ?
C3A C4A H4AB 109.7 . . ?
P2A C4A H4AB 109.7 . . ?
H4AA C4A H4AB 108.2 . . ?
C10A C5A C6A 119.2(10) . . ?
C10A C5A P1A 115.5(8) . . ?
C6A C5A P1A 124.6(9) . . ?
C7A C6A C5A 121.2(11) . . ?
C7A C6A H6AA 119.4 . . ?
C5A C6A H6AA 119.4 . . ?
C6A C7A C8A 118.3(10) . . ?
C6A C7A H7AA 120.9 . . ?
C8A C7A H7AA 120.9 . . ?
C9A C8A C7A 122.3(10) . . ?
C9A C8A H8AA 118.8 . . ?
C7A C8A H8AA 118.9 . . ?
C8A C9A C10A 118.4(11) . . ?
C8A C9A H9AA 120.8 . . ?
C10A C9A H9AA 120.8 . . ?
C5A C10A C9A 120.4(10) . . ?
C5A C10A N1A 118.3(9) . . ?
C9A C10A N1A 121.4(10) . . ?
C12A C11A C16A 118.9(10) . . ?
C12A C11A C1A 118.2(9) . . ?
C16A C11A C1A 123.0(9) . . ?
C13A C12A C11A 121.2(10) . . ?
C13A C12A H12A 119.4 . . ?
C11A C12A H12A 119.4 . . ?
C12A C13A C14A 120.0(10) . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 119.4(11) . . ?
C15A C14A H14A 120.3 . . ?
C13A C14A H14A 120.3 . . ?
C14A C15A C16A 121.3(11) . . ?
C14A C15A H15A 119.3 . . ?
C16A C15A H15A 119.3 . . ?
C11A C16A C15A 119.2(11) . . ?
C11A C16A H16A 120.4 . . ?
C15A C16A H16A 120.4 . . ?
O1A C17A Fe1A 174.1(10) . . ?
C22A C21A C26A 119.6(10) . . ?
C22A C21A C2A 121.7(9) . . ?
C26A C21A C2A 118.6(9) . . ?
C21A C22A C23A 120.1(10) . . ?
C21A C22A H22A 119.9 . . ?
C23A C22A H22A 119.9 . . ?
C24A C23A C22A 120.2(11) . . ?
C24A C23A H23A 119.9 . . ?
C22A C23A H23A 119.9 . . ?
C25A C24A C23A 119.5(10) . . ?
C25A C24A H24A 120.2 . . ?
C23A C24A H24A 120.2 . . ?
C24A C25A C26A 120.7(9) . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A H25A 119.7 . . ?
C21A C26A C25A 119.8(9) . . ?
C21A C26A H26A 120.1 . . ?
C25A C26A H26A 120.1 . . ?
C36A C31A C32A 117.1(9) . . ?
C36A C31A P1A 119.7(8) . . ?
C32A C31A P1A 123.2(8) . . ?
C33A C32A C31A 121.1(10) . . ?
C33A C32A H32A 119.5 . . ?
C31A C32A H32A 119.5 . . ?
C32A C33A C34A 120.5(11) . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A H33A 119.8 . . ?
C33A C34A C35A 120.6(10) . . ?
C33A C34A H34A 119.7 . . ?
C35A C34A H34A 119.7 . . ?
C34A C35A C36A 119.1(11) . . ?
C34A C35A H35A 120.5 . . ?
C36A C35A H35A 120.5 . . ?
C35A C36A C31A 121.5(11) . . ?
C35A C36A H36A 119.2 . . ?
C31A C36A H36A 119.2 . . ?
C42A C41A C46A 118.0(10) . . ?
C42A C41A P1A 123.5(8) . . ?
C46A C41A P1A 118.5(8) . . ?
C41A C42A C43A 120.6(9) . . ?
C41A C42A H42A 119.7 . . ?
C43A C42A H42A 119.7 . . ?
C44A C43A C42A 119.6(10) . . ?
C44A C43A H43A 120.2 . . ?
C42A C43A H43A 120.2 . . ?
C45A C44A C43A 121.3(11) . . ?
C45A C44A H44A 119.4 . . ?
C43A C44A H44A 119.4 . . ?
C44A C45A C46A 120.6(10) . . ?
C44A C45A H45A 119.7 . . ?
C46A C45A H45A 119.7 . . ?
C45A C46A C41A 120.0(9) . . ?
C45A C46A H46A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
C52A C51A C56A 117.9(10) . . ?
C52A C51A P2A 123.3(9) . . ?
C56A C51A P2A 118.8(9) . . ?
C53A C52A C51A 120.6(11) . . ?
C53A C52A H52A 119.7 . . ?
C51A C52A H52A 119.7 . . ?
C52A C53A C54A 121.2(12) . . ?
C52A C53A H53A 119.4 . . ?
C54A C53A H53A 119.4 . . ?
C53A C54A C55A 118.6(12) . . ?
C53A C54A H54A 120.7 . . ?
C55A C54A H54A 120.7 . . ?
C56A C55A C54A 121.0(12) . . ?
C56A C55A H55A 119.5 . . ?
C54A C55A H55A 119.5 . . ?
C55A C56A C51A 120.6(12) . . ?
C55A C56A H56A 119.7 . . ?
C51A C56A H56A 119.7 . . ?
C62A C61A C66A 117.6(11) . . ?
C62A C61A P2A 123.0(9) . . ?
C66A C61A P2A 118.9(8) . . ?
C63A C62A C61A 121.8(11) . . ?
C63A C62A H62A 119.1 . . ?
C61A C62A H62A 119.1 . . ?
C62A C63A C64A 119.9(11) . . ?
C62A C63A H63A 120.1 . . ?
C64A C63A H63A 120.1 . . ?
C65A C64A C63A 120.0(12) . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C65A C66A 119.7(12) . . ?
C64A C65A H65A 120.1 . . ?
C66A C65A H65A 120.1 . . ?
C65A C66A C61A 120.9(11) . . ?
C65A C66A H66A 119.6 . . ?
C61A C66A H66A 119.6 . . ?
C31A P1A C41A 102.6(5) . . ?
C31A P1A C5A 107.0(5) . . ?
C41A P1A C5A 101.2(5) . . ?
C31A P1A Fe1A 117.9(4) . . ?
C41A P1A Fe1A 125.1(3) . . ?
C5A P1A Fe1A 100.5(4) . . ?
C51A P2A C61A 100.5(5) . . ?
C51A P2A C4A 106.7(5) . . ?
C61A P2A C4A 105.3(5) . . ?
C51A P2A Fe1A 119.7(4) . . ?
C61A P2A Fe1A 122.7(4) . . ?
C4A P2A Fe1A 100.4(4) . . ?
C17B Fe1B N2B 170.0(4) . . ?
C17B Fe1B N1B 100.9(4) . . ?
N2B Fe1B N1B 83.6(3) . . ?
C17B Fe1B P2B 91.6(3) . . ?
N2B Fe1B P2B 83.6(2) . . ?
N1B Fe1B P2B 167.1(2) . . ?
C17B Fe1B P1B 91.3(3) . . ?
N2B Fe1B P1B 98.3(2) . . ?
N1B Fe1B P1B 81.1(3) . . ?
P2B Fe1B P1B 102.00(13) . . ?
C17B Fe1B Br1B 87.3(3) . . ?
N2B Fe1B Br1B 84.2(2) . . ?
N1B Fe1B Br1B 85.0(2) . . ?
P2B Fe1B Br1B 92.44(10) . . ?
P1B Fe1B Br1B 165.52(10) . . ?
C10B N1B C1B 106.8(7) . . ?
C10B N1B Fe1B 116.4(7) . . ?
C1B N1B Fe1B 109.2(5) . . ?
C10B N1B H1NB 108.1 . . ?
C1B N1B H1NB 108.1 . . ?
Fe1B N1B H1NB 108.1 . . ?
C3B N2B C2B 118.4(8) . . ?
C3B N2B Fe1B 125.3(8) . . ?
C2B N2B Fe1B 114.6(5) . . ?
C11B C1B C2B 113.6(7) . . ?
C11B C1B N1B 112.3(7) . . ?
C2B C1B N1B 109.2(6) . . ?
C11B C1B H1BA 107.2 . . ?
C2B C1B H1BA 107.2 . . ?
N1B C1B H1BA 107.2 . . ?
N2B C2B C21B 116.6(7) . . ?
N2B C2B C1B 107.1(6) . . ?
C21B C2B C1B 111.2(6) . . ?
N2B C2B H2BA 107.2 . . ?
C21B C2B H2BA 107.2 . . ?
C1B C2B H2BA 107.2 . . ?
N2B C3B C4B 120.0(10) . . ?
N2B C3B H3BA 120.0 . . ?
C4B C3B H3BA 120.0 . . ?
C3B C4B P2B 110.2(7) . . ?
C3B C4B H4BA 109.6 . . ?
P2B C4B H4BA 109.6 . . ?
C3B C4B H4BB 109.6 . . ?
P2B C4B H4BB 109.6 . . ?
H4BA C4B H4BB 108.1 . . ?
C10B C5B C6B 118.8(9) . . ?
C10B C5B P1B 115.1(8) . . ?
C6B C5B P1B 125.9(8) . . ?
C7B C6B C5B 119.5(11) . . ?
C7B C6B H6BA 120.3 . . ?
C5B C6B H6BA 120.3 . . ?
C6B C7B C8B 121.4(11) . . ?
C6B C7B H7BA 119.3 . . ?
C8B C7B H7BA 119.3 . . ?
C7B C8B C9B 119.7(10) . . ?
C7B C8B H8BA 120.1 . . ?
C9B C8B H8BA 120.1 . . ?
C10B C9B C8B 118.6(10) . . ?
C10B C9B H9BA 120.7 . . ?
C8B C9B H9BA 120.7 . . ?
C9B C10B C5B 121.9(10) . . ?
C9B C10B N1B 123.6(10) . . ?
C5B C10B N1B 114.5(9) . . ?
C12B C11B C16B 120.1(10) . . ?
C12B C11B C1B 120.3(10) . . ?
C16B C11B C1B 119.6(9) . . ?
C11B C12B C13B 119.7(10) . . ?
C11B C12B H12B 120.2 . . ?
C13B C12B H12B 120.2 . . ?
C12B C13B C14B 120.4(11) . . ?
C12B C13B H13B 119.8 . . ?
C14B C13B H13B 119.8 . . ?
C15B C14B C13B 119.6(10) . . ?
C15B C14B H14B 120.2 . . ?
C13B C14B H14B 120.2 . . ?
C16B C15B C14B 119.9(11) . . ?
C16B C15B H15B 120.1 . . ?
C14B C15B H15B 120.1 . . ?
C15B C16B C11B 120.4(11) . . ?
C15B C16B H16B 119.8 . . ?
C11B C16B H16B 119.8 . . ?
O1B C17B Fe1B 175.3(10) . . ?
C22B C21B C26B 118.4(9) . . ?
C22B C21B C2B 119.0(8) . . ?
C26B C21B C2B 122.4(9) . . ?
C21B C22B C23B 120.8(10) . . ?
C21B C22B H22B 119.6 . . ?
C23B C22B H22B 119.6 . . ?
C24B C23B C22B 120.1(11) . . ?
C24B C23B H23B 119.9 . . ?
C22B C23B H23B 119.9 . . ?
C23B C24B C25B 119.3(9) . . ?
C23B C24B H24B 120.4 . . ?
C25B C24B H24B 120.4 . . ?
C24B C25B C26B 120.8(9) . . ?
C24B C25B H25B 119.6 . . ?
C26B C25B H25B 119.6 . . ?
C21B C26B C25B 120.6(9) . . ?
C21B C26B H26B 119.7 . . ?
C25B C26B H26B 119.7 . . ?
C32B C31B C36B 120.1(9) . . ?
C32B C31B P1B 122.2(8) . . ?
C36B C31B P1B 117.7(8) . . ?
C31B C32B C33B 119.7(10) . . ?
C31B C32B H32B 120.1 . . ?
C33B C32B H32B 120.1 . . ?
C34B C33B C32B 120.1(11) . . ?
C34B C33B H33B 119.9 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C35B 119.9(10) . . ?
C33B C34B H34B 120.1 . . ?
C35B C34B H34B 120.1 . . ?
C36B C35B C34B 119.6(11) . . ?
C36B C35B H35B 120.2 . . ?
C34B C35B H35B 120.2 . . ?
C35B C36B C31B 120.5(10) . . ?
C35B C36B H36B 119.8 . . ?
C31B C36B H36B 119.8 . . ?
C42B C41B C46B 119.1(10) . . ?
C42B C41B P1B 122.6(8) . . ?
C46B C41B P1B 118.3(7) . . ?
C41B C42B C43B 120.5(10) . . ?
C41B C42B H42B 119.7 . . ?
C43B C42B H42B 119.7 . . ?
C44B C43B C42B 119.5(10) . . ?
C44B C43B H43B 120.2 . . ?
C42B C43B H43B 120.2 . . ?
C43B C44B C45B 120.5(11) . . ?
C43B C44B H44B 119.8 . . ?
C45B C44B H44B 119.8 . . ?
C46B C45B C44B 118.8(10) . . ?
C46B C45B H45B 120.6 . . ?
C44B C45B H45B 120.6 . . ?
C45B C46B C41B 121.6(10) . . ?
C45B C46B H46B 119.2 . . ?
C41B C46B H46B 119.2 . . ?
C56B C51B C52B 119.6(10) . . ?
C56B C51B P2B 119.7(9) . . ?
C52B C51B P2B 120.6(8) . . ?
C51B C52B C53B 119.3(11) . . ?
C51B C52B H52B 120.3 . . ?
C53B C52B H52B 120.3 . . ?
C54B C53B C52B 119.4(12) . . ?
C54B C53B H53B 120.3 . . ?
C52B C53B H53B 120.3 . . ?
C55B C54B C53B 121.6(11) . . ?
C55B C54B H54B 119.2 . . ?
C53B C54B H54B 119.2 . . ?
C54B C55B C56B 118.4(11) . . ?
C54B C55B H55B 120.8 . . ?
C56B C55B H55B 120.8 . . ?
C51B C56B C55B 121.6(11) . . ?
C51B C56B H56B 119.2 . . ?
C55B C56B H56B 119.2 . . ?
C66B C61B C62B 119.7(11) . . ?
C66B C61B P2B 120.5(8) . . ?
C62B C61B P2B 119.3(9) . . ?
C61B C62B C63B 118.3(11) . . ?
C61B C62B H62B 120.9 . . ?
C63B C62B H62B 120.9 . . ?
C64B C63B C62B 120.8(11) . . ?
C64B C63B H63B 119.6 . . ?
C62B C63B H63B 119.6 . . ?
C63B C64B C65B 120.4(12) . . ?
C63B C64B H64B 119.8 . . ?
C65B C64B H64B 119.8 . . ?
C64B C65B C66B 119.3(11) . . ?
C64B C65B H65B 120.4 . . ?
C66B C65B H65B 120.4 . . ?
C61B C66B C65B 121.5(10) . . ?
C61B C66B H66B 119.3 . . ?
C65B C66B H66B 119.3 . . ?
C5B P1B C31B 108.1(5) . . ?
C5B P1B C41B 99.6(5) . . ?
C31B P1B C41B 102.4(5) . . ?
C5B P1B Fe1B 100.2(4) . . ?
C31B P1B Fe1B 117.0(3) . . ?
C41B P1B Fe1B 126.9(3) . . ?
C61B P2B C51B 100.9(5) . . ?
C61B P2B C4B 106.0(5) . . ?
C51B P2B C4B 106.6(5) . . ?
C61B P2B Fe1B 122.4(4) . . ?
C51B P2B Fe1B 118.9(3) . . ?
C4B P2B Fe1B 100.7(3) . . ?
C76A C71A C72A 114.0(11) . . ?
C76A C71A B1A 121.3(10) . . ?
C72A C71A B1A 124.7(9) . . ?
C73A C72A C71A 122.9(10) . . ?
C73A C72A H72A 118.6 . . ?
C71A C72A H72A 118.6 . . ?
C72A C73A C74A 121.0(11) . . ?
C72A C73A H73A 119.5 . . ?
C74A C73A H73A 119.5 . . ?
C75A C74A C73A 117.4(11) . . ?
C75A C74A H74A 121.3 . . ?
C73A C74A H74A 121.3 . . ?
C74A C75A C76A 120.3(10) . . ?
C74A C75A H75A 119.8 . . ?
C76A C75A H75A 119.8 . . ?
C75A C76A C71A 124.4(11) . . ?
C75A C76A H76A 117.8 . . ?
C71A C76A H76A 117.8 . . ?
C86A C81A C82A 114.2(11) . . ?
C86A C81A B1A 125.8(10) . . ?
C82A C81A B1A 120.0(10) . . ?
C83A C82A C81A 122.5(11) . . ?
C83A C82A H82A 118.8 . . ?
C81A C82A H82A 118.8 . . ?
C82A C83A C84A 120.3(12) . . ?
C82A C83A H83A 119.9 . . ?
C84A C83A H83A 119.9 . . ?
C85A C84A C83A 119.6(11) . . ?
C85A C84A H84A 120.2 . . ?
C83A C84A H84A 120.2 . . ?
C84A C85A C86A 119.4(11) . . ?
C84A C85A H85A 120.3 . . ?
C86A C85A H85A 120.3 . . ?
C81A C86A C85A 124.0(12) . . ?
C81A C86A H86A 118.0 . . ?
C85A C86A H86A 118.0 . . ?
C92A C91A C97A 113.6(11) . . ?
C92A C91A B1A 120.9(10) . . ?
C97A C91A B1A 125.5(10) . . ?
C93A C92A C91A 124.0(12) . . ?
C93A C92A H92A 118.0 . . ?
C91A C92A H92A 118.0 . . ?
C94A C93A C92A 119.7(12) . . ?
C94A C93A H93A 120.1 . . ?
C92A C93A H93A 120.1 . . ?
C93A C94A C96A 119.0(12) . . ?
C93A C94A H94A 120.5 . . ?
C96A C94A H94A 120.5 . . ?
C97A C96A C94A 119.2(12) . . ?
C97A C96A H96A 120.4 . . ?
C94A C96A H96A 120.4 . . ?
C96A C97A C91A 124.4(11) . . ?
C96A C97A H97A 117.8 . . ?
C91A C97A H97A 117.8 . . ?
C106 C101 C102 114.6(9) . . ?
C106 C101 B1A 124.3(10) . . ?
C102 C101 B1A 121.0(10) . . ?
C103 C102 C101 123.3(11) . . ?
C103 C102 H10A 118.3 . . ?
C101 C102 H10A 118.3 . . ?
C104 C103 C102 120.1(11) . . ?
C104 C103 H10B 119.9 . . ?
C102 C103 H10B 119.9 . . ?
C103 C104 C105 118.2(10) . . ?
C103 C104 H10C 120.9 . . ?
C105 C104 H10C 120.9 . . ?
C106 C105 C104 120.2(11) . . ?
C106 C105 H10D 119.9 . . ?
C104 C105 H10D 119.9 . . ?
C105 C106 C101 123.5(10) . . ?
C105 C106 H10E 118.3 . . ?
C101 C106 H10E 118.3 . . ?
C81A B1A C91A 111.8(9) . . ?
C81A B1A C101 111.7(10) . . ?
C91A B1A C101 108.3(8) . . ?
C81A B1A C71A 106.6(8) . . ?
C91A B1A C71A 108.1(10) . . ?
C101 B1A C71A 110.3(9) . . ?
C72B C71B C76B 113.6(10) . . ?
C72B C71B B1B 119.6(10) . . ?
C76B C71B B1B 126.8(10) . . ?
C71B C72B C73B 122.7(11) . . ?
C71B C72B H72B 118.6 . . ?
C73B C72B H72B 118.6 . . ?
C74B C73B C72B 121.5(12) . . ?
C74B C73B H73B 119.3 . . ?
C72B C73B H73B 119.3 . . ?
C73B C74B C75B 117.3(12) . . ?
C73B C74B H74B 121.3 . . ?
C75B C74B H74B 121.3 . . ?
C76B C75B C74B 121.1(12) . . ?
C76B C75B H75B 119.5 . . ?
C74B C75B H75B 119.5 . . ?
C75B C76B C71B 123.7(12) . . ?
C75B C76B H76B 118.1 . . ?
C71B C76B H76B 118.1 . . ?
C82B C81B C86B 115.2(10) . . ?
C82B C81B B1B 126.5(9) . . ?
C86B C81B B1B 118.3(10) . . ?
C81B C82B C83B 122.5(10) . . ?
C81B C82B H82B 118.8 . . ?
C83B C82B H82B 118.8 . . ?
C84B C83B C82B 119.7(11) . . ?
C84B C83B H83B 120.2 . . ?
C82B C83B H83B 120.2 . . ?
C85B C84B C83B 120.7(12) . . ?
C85B C84B H84B 119.7 . . ?
C83B C84B H84B 119.7 . . ?
C84B C85B C86B 119.1(11) . . ?
C84B C85B H85B 120.5 . . ?
C86B C85B H85B 120.5 . . ?
C85B C86B C81B 122.8(11) . . ?
C85B C86B H86B 118.6 . . ?
C81B C86B H86B 118.6 . . ?
C92B C91B C96B 112.7(10) . . ?
C92B C91B B1B 122.1(10) . . ?
C96B C91B B1B 125.2(9) . . ?
C93B C92B C91B 124.7(12) . . ?
C93B C92B H92B 117.7 . . ?
C91B C92B H92B 117.7 . . ?
C94B C93B C92B 119.1(11) . . ?
C94B C93B H93B 120.5 . . ?
C92B C93B H93B 120.5 . . ?
C95B C94B C93B 119.7(10) . . ?
C95B C94B H94B 120.2 . . ?
C93B C94B H94B 120.2 . . ?
C94B C95B C96B 120.3(12) . . ?
C94B C95B H95A 119.9 . . ?
C96B C95B H95A 119.9 . . ?
C95B C96B C91B 123.6(11) . . ?
C95B C96B H96B 118.2 . . ?
C91B C96B H96B 118.2 . . ?
C112 C111 C116 113.4(10) . . ?
C112 C111 B1B 122.8(11) . . ?
C116 C111 B1B 123.8(10) . . ?
C113 C112 C111 123.5(11) . . ?
C113 C112 H11A 118.3 . . ?
C111 C112 H11A 118.3 . . ?
C112 C113 C114 120.6(12) . . ?
C112 C113 H11B 119.7 . . ?
C114 C113 H11B 119.7 . . ?
C115 C114 C113 118.7(12) . . ?
C115 C114 H11C 120.7 . . ?
C113 C114 H11C 120.7 . . ?
C114 C115 C116 120.4(12) . . ?
C114 C115 H11D 119.8 . . ?
C116 C115 H11D 119.8 . . ?
C115 C116 C111 123.4(11) . . ?
C115 C116 H11E 118.3 . . ?
C111 C116 H11E 118.3 . . ?
C91B B1B C81B 110.4(9) . . ?
C91B B1B C111 107.8(8) . . ?
C81B B1B C111 109.9(10) . . ?
C91B B1B C71B 109.9(10) . . ?
C81B B1B C71B 109.3(9) . . ?
C111 B1B C71B 109.5(9) . . ?

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
C10A N1A C1A C2A 89.2(9) . . . . ?
Fe1A N1A C1A C2A -40.9(7) . . . . ?
C10A N1A C1A C11A -42.4(11) . . . . ?
Fe1A N1A C1A C11A -172.5(6) . . . . ?
C3A N2A C2A C1A 139.1(9) . . . . ?
Fe1A N2A C2A C1A -38.9(8) . . . . ?
C3A N2A C2A C21A 12.9(12) . . . . ?
Fe1A N2A C2A C21A -165.1(6) . . . . ?
C11A C1A C2A N2A -177.1(7) . . . . ?
N1A C1A C2A N2A 51.7(8) . . . . ?
C11A C1A C2A C21A -49.4(10) . . . . ?
N1A C1A C2A C21A 179.5(7) . . . . ?
C2A N2A C3A C4A -179.0(8) . . . . ?
Fe1A N2A C3A C4A -1.1(13) . . . . ?
N2A C3A C4A P2A -7.9(13) . . . . ?
C10A C5A C6A C7A -0.9(16) . . . . ?
P1A C5A C6A C7A -170.7(8) . . . . ?
C5A C6A C7A C8A 4.0(16) . . . . ?
C6A C7A C8A C9A -6.0(17) . . . . ?
C7A C8A C9A C10A 4.7(16) . . . . ?
C6A C5A C10A C9A -0.4(15) . . . . ?
P1A C5A C10A C9A 170.2(8) . . . . ?
C6A C5A C10A N1A -179.8(9) . . . . ?
P1A C5A C10A N1A -9.2(12) . . . . ?
C8A C9A C10A C5A -1.4(15) . . . . ?
C8A C9A C10A N1A 178.0(10) . . . . ?
C1A N1A C10A C5A -100.1(10) . . . . ?
Fe1A N1A C10A C5A 25.6(11) . . . . ?
C1A N1A C10A C9A 80.5(11) . . . . ?
Fe1A N1A C10A C9A -153.8(8) . . . . ?
C2A C1A C11A C12A 136.5(9) . . . . ?
N1A C1A C11A C12A -95.4(11) . . . . ?
C2A C1A C11A C16A -44.7(12) . . . . ?
N1A C1A C11A C16A 83.4(11) . . . . ?
C16A C11A C12A C13A -0.3(16) . . . . ?
C1A C11A C12A C13A 178.5(9) . . . . ?
C11A C12A C13A C14A 1.6(17) . . . . ?
C12A C13A C14A C15A -1.2(17) . . . . ?
C13A C14A C15A C16A -0.3(17) . . . . ?
C12A C11A C16A C15A -1.3(15) . . . . ?
C1A C11A C16A C15A 180.0(9) . . . . ?
C14A C15A C16A C11A 1.6(16) . . . . ?
N2A C2A C21A C22A 62.9(13) . . . . ?
C1A C2A C21A C22A -59.4(12) . . . . ?
N2A C2A C21A C26A -120.9(9) . . . . ?
C1A C2A C21A C26A 116.9(9) . . . . ?
C26A C21A C22A C23A -2.8(17) . . . . ?
C2A C21A C22A C23A 173.4(10) . . . . ?
C21A C22A C23A C24A -0.2(18) . . . . ?
C22A C23A C24A C25A 2.0(17) . . . . ?
C23A C24A C25A C26A -0.8(16) . . . . ?
C22A C21A C26A C25A 4.0(15) . . . . ?
C2A C21A C26A C25A -172.3(8) . . . . ?
C24A C25A C26A C21A -2.3(14) . . . . ?
C36A C31A C32A C33A 0.7(18) . . . . ?
P1A C31A C32A C33A -178.2(10) . . . . ?
C31A C32A C33A C34A -1.8(18) . . . . ?
C32A C33A C34A C35A 2.5(19) . . . . ?
C33A C34A C35A C36A -1.9(19) . . . . ?
C34A C35A C36A C31A 0.8(19) . . . . ?
C32A C31A C36A C35A -0.2(18) . . . . ?
P1A C31A C36A C35A 178.8(10) . . . . ?
C46A C41A C42A C43A -0.4(15) . . . . ?
P1A C41A C42A C43A 179.0(8) . . . . ?
C41A C42A C43A C44A 0.9(16) . . . . ?
C42A C43A C44A C45A -1.4(17) . . . . ?
C43A C44A C45A C46A 1.5(18) . . . . ?
C44A C45A C46A C41A -1.1(17) . . . . ?
C42A C41A C46A C45A 0.5(15) . . . . ?
P1A C41A C46A C45A -178.9(8) . . . . ?
C56A C51A C52A C53A 0.4(15) . . . . ?
P2A C51A C52A C53A -178.4(8) . . . . ?
C51A C52A C53A C54A -0.4(17) . . . . ?
C52A C53A C54A C55A 0.5(18) . . . . ?
C53A C54A C55A C56A -0.6(17) . . . . ?
C54A C55A C56A C51A 0.6(17) . . . . ?
C52A C51A C56A C55A -0.5(16) . . . . ?
P2A C51A C56A C55A 178.4(8) . . . . ?
C66A C61A C62A C63A -2.0(16) . . . . ?
P2A C61A C62A C63A -174.3(9) . . . . ?
C61A C62A C63A C64A 2.2(17) . . . . ?
C62A C63A C64A C65A 0.3(16) . . . . ?
C63A C64A C65A C66A -2.9(16) . . . . ?
C64A C65A C66A C61A 3.1(16) . . . . ?
C62A C61A C66A C65A -0.6(15) . . . . ?
P2A C61A C66A C65A 172.0(8) . . . . ?
C36A C31A P1A C41A 83.3(10) . . . . ?
C32A C31A P1A C41A -97.9(10) . . . . ?
C36A C31A P1A C5A -170.7(9) . . . . ?
C32A C31A P1A C5A 8.2(12) . . . . ?
C36A C31A P1A Fe1A -58.5(11) . . . . ?
C32A C31A P1A Fe1A 120.3(9) . . . . ?
C42A C41A P1A C31A -11.5(10) . . . . ?
C46A C41A P1A C31A 167.9(8) . . . . ?
C42A C41A P1A C5A -122.0(9) . . . . ?
C46A C41A P1A C5A 57.4(9) . . . . ?
C42A C41A P1A Fe1A 126.6(8) . . . . ?
C46A C41A P1A Fe1A -54.0(9) . . . . ?
C10A C5A P1A C31A 114.8(8) . . . . ?
C6A C5A P1A C31A -75.2(10) . . . . ?
C10A C5A P1A C41A -138.2(8) . . . . ?
C6A C5A P1A C41A 31.9(10) . . . . ?
C10A C5A P1A Fe1A -8.9(8) . . . . ?
C6A C5A P1A Fe1A 161.2(8) . . . . ?
C52A C51A P2A C61A -143.9(9) . . . . ?
C56A C51A P2A C61A 37.2(9) . . . . ?
C52A C51A P2A C4A -34.3(10) . . . . ?
C56A C51A P2A C4A 146.9(8) . . . . ?
C52A C51A P2A Fe1A 78.5(9) . . . . ?
C56A C51A P2A Fe1A -100.3(9) . . . . ?
C62A C61A P2A C51A 80.1(9) . . . . ?
C66A C61A P2A C51A -92.1(9) . . . . ?
C62A C61A P2A C4A -30.6(10) . . . . ?
C66A C61A P2A C4A 157.2(8) . . . . ?
C62A C61A P2A Fe1A -144.0(7) . . . . ?
C66A C61A P2A Fe1A 43.8(9) . . . . ?
C3A C4A P2A C51A 136.6(8) . . . . ?
C3A C4A P2A C61A -117.1(8) . . . . ?
C3A C4A P2A Fe1A 11.1(8) . . . . ?
C10B N1B C1B C11B 71.3(9) . . . . ?
Fe1B N1B C1B C11B -162.1(6) . . . . ?
C10B N1B C1B C2B -161.8(7) . . . . ?
Fe1B N1B C1B C2B -35.2(8) . . . . ?
C3B N2B C2B C21B 35.2(11) . . . . ?
Fe1B N2B C2B C21B -158.9(6) . . . . ?
C3B N2B C2B C1B 160.4(8) . . . . ?
Fe1B N2B C2B C1B -33.8(7) . . . . ?
C11B C1B C2B N2B 169.8(7) . . . . ?
N1B C1B C2B N2B 43.7(8) . . . . ?
C11B C1B C2B C21B -61.7(9) . . . . ?
N1B C1B C2B C21B 172.1(7) . . . . ?
C2B N2B C3B C4B 170.2(8) . . . . ?
Fe1B N2B C3B C4B 6.0(13) . . . . ?
N2B C3B C4B P2B -6.2(13) . . . . ?
C10B C5B C6B C7B -2.4(15) . . . . ?
P1B C5B C6B C7B 173.4(8) . . . . ?
C5B C6B C7B C8B 1.1(16) . . . . ?
C6B C7B C8B C9B -0.6(16) . . . . ?
C7B C8B C9B C10B 1.3(16) . . . . ?
C8B C9B C10B C5B -2.6(15) . . . . ?
C8B C9B C10B N1B 174.4(9) . . . . ?
C6B C5B C10B C9B 3.1(15) . . . . ?
P1B C5B C10B C9B -173.1(8) . . . . ?
C6B C5B C10B N1B -174.1(9) . . . . ?
P1B C5B C10B N1B 9.7(11) . . . . ?
C1B N1B C10B C9B -89.5(10) . . . . ?
Fe1B N1B C10B C9B 148.3(8) . . . . ?
C1B N1B C10B C5B 87.7(10) . . . . ?
Fe1B N1B C10B C5B -34.5(10) . . . . ?
C2B C1B C11B C12B -61.5(11) . . . . ?
N1B C1B C11B C12B 63.0(11) . . . . ?
C2B C1B C11B C16B 118.6(9) . . . . ?
N1B C1B C11B C16B -116.9(9) . . . . ?
C16B C11B C12B C13B -1.0(15) . . . . ?
C1B C11B C12B C13B 179.1(9) . . . . ?
C11B C12B C13B C14B 1.2(16) . . . . ?
C12B C13B C14B C15B -1.4(16) . . . . ?
C13B C14B C15B C16B 1.4(17) . . . . ?
C14B C15B C16B C11B -1.2(17) . . . . ?
C12B C11B C16B C15B 1.0(16) . . . . ?
C1B C11B C16B C15B -179.1(9) . . . . ?
N2B C2B C21B C22B -120.5(10) . . . . ?
C1B C2B C21B C22B 116.4(10) . . . . ?
N2B C2B C21B C26B 65.0(11) . . . . ?
C1B C2B C21B C26B -58.1(11) . . . . ?
C26B C21B C22B C23B 1.2(17) . . . . ?
C2B C21B C22B C23B -173.5(10) . . . . ?
C21B C22B C23B C24B -1.1(19) . . . . ?
C22B C23B C24B C25B 0.6(18) . . . . ?
C23B C24B C25B C26B -0.3(16) . . . . ?
C22B C21B C26B C25B -0.9(15) . . . . ?
C2B C21B C26B C25B 173.6(8) . . . . ?
C24B C25B C26B C21B 0.5(14) . . . . ?
C36B C31B C32B C33B 1.4(17) . . . . ?
P1B C31B C32B C33B -178.7(9) . . . . ?
C31B C32B C33B C34B -1.6(17) . . . . ?
C32B C33B C34B C35B 3.0(18) . . . . ?
C33B C34B C35B C36B -4.3(18) . . . . ?
C34B C35B C36B C31B 4.2(18) . . . . ?
C32B C31B C36B C35B -2.8(17) . . . . ?
P1B C31B C36B C35B 177.3(9) . . . . ?
C46B C41B C42B C43B 1.7(16) . . . . ?
P1B C41B C42B C43B -175.3(8) . . . . ?
C41B C42B C43B C44B -1.0(17) . . . . ?
C42B C43B C44B C45B -1.4(17) . . . . ?
C43B C44B C45B C46B 3.0(17) . . . . ?
C44B C45B C46B C41B -2.4(16) . . . . ?
C42B C41B C46B C45B 0.1(16) . . . . ?
P1B C41B C46B C45B 177.1(8) . . . . ?
C56B C51B C52B C53B 2.6(15) . . . . ?
P2B C51B C52B C53B -179.8(8) . . . . ?
C51B C52B C53B C54B -2.1(15) . . . . ?
C52B C53B C54B C55B 0.9(17) . . . . ?
C53B C54B C55B C56B -0.2(17) . . . . ?
C52B C51B C56B C55B -1.9(16) . . . . ?
P2B C51B C56B C55B -179.5(8) . . . . ?
C54B C55B C56B C51B 0.7(16) . . . . ?
C66B C61B C62B C63B 2.2(16) . . . . ?
P2B C61B C62B C63B 174.1(9) . . . . ?
C61B C62B C63B C64B 0.2(17) . . . . ?
C62B C63B C64B C65B -1.1(18) . . . . ?
C63B C64B C65B C66B -0.4(17) . . . . ?
C62B C61B C66B C65B -3.9(16) . . . . ?
P2B C61B C66B C65B -175.7(8) . . . . ?
C64B C65B C66B C61B 2.9(16) . . . . ?
C10B C5B P1B C31B -108.5(8) . . . . ?
C6B C5B P1B C31B 75.6(10) . . . . ?
C10B C5B P1B C41B 144.9(8) . . . . ?
C6B C5B P1B C41B -31.0(10) . . . . ?
C10B C5B P1B Fe1B 14.5(8) . . . . ?
C6B C5B P1B Fe1B -161.4(9) . . . . ?
C32B C31B P1B C5B -7.0(11) . . . . ?
C36B C31B P1B C5B 172.9(8) . . . . ?
C32B C31B P1B C41B 97.5(10) . . . . ?
C36B C31B P1B C41B -82.6(9) . . . . ?
C32B C31B P1B Fe1B -119.2(9) . . . . ?
C36B C31B P1B Fe1B 60.7(9) . . . . ?
C42B C41B P1B C5B 120.5(9) . . . . ?
C46B C41B P1B C5B -56.5(9) . . . . ?
C42B C41B P1B C31B 9.4(10) . . . . ?
C46B C41B P1B C31B -167.5(8) . . . . ?
C42B C41B P1B Fe1B -128.9(8) . . . . ?
C46B C41B P1B Fe1B 54.1(9) . . . . ?
C66B C61B P2B C51B 89.3(9) . . . . ?
C62B C61B P2B C51B -82.5(9) . . . . ?
C66B C61B P2B C4B -159.7(9) . . . . ?
C62B C61B P2B C4B 28.5(10) . . . . ?
C66B C61B P2B Fe1B -45.5(10) . . . . ?
C62B C61B P2B Fe1B 142.6(7) . . . . ?
C56B C51B P2B C61B -33.7(9) . . . . ?
C52B C51B P2B C61B 148.7(8) . . . . ?
C56B C51B P2B C4B -144.2(8) . . . . ?
C52B C51B P2B C4B 38.2(9) . . . . ?
C56B C51B P2B Fe1B 103.1(8) . . . . ?
C52B C51B P2B Fe1B -74.5(8) . . . . ?
C3B C4B P2B C61B 132.1(8) . . . . ?
C3B C4B P2B C51B -121.1(8) . . . . ?
C3B C4B P2B Fe1B 3.7(8) . . . . ?
C76A C71A C72A C73A -1.0(17) . . . . ?
B1A C71A C72A C73A -178.4(11) . . . . ?
C71A C72A C73A C74A 1.4(18) . . . . ?
C72A C73A C74A C75A -0.7(17) . . . . ?
C73A C74A C75A C76A -0.3(18) . . . . ?
C74A C75A C76A C71A 0.6(19) . . . . ?
C72A C71A C76A C75A 0.0(17) . . . . ?
B1A C71A C76A C75A 177.5(11) . . . . ?
C86A C81A C82A C83A -0.6(16) . . . . ?
B1A C81A C82A C83A 177.7(11) . . . . ?
C81A C82A C83A C84A 0.1(18) . . . . ?
C82A C83A C84A C85A 0.2(18) . . . . ?
C83A C84A C85A C86A -0.1(18) . . . . ?
C82A C81A C86A C85A 0.7(16) . . . . ?
B1A C81A C86A C85A -177.4(11) . . . . ?
C84A C85A C86A C81A -0.4(18) . . . . ?
C97A C91A C92A C93A 2.7(16) . . . . ?
B1A C91A C92A C93A -176.2(10) . . . . ?
C91A C92A C93A C94A -1.2(18) . . . . ?
C92A C93A C94A C96A -0.8(17) . . . . ?
C93A C94A C96A C97A 1.0(16) . . . . ?
C94A C96A C97A C91A 0.6(16) . . . . ?
C92A C91A C97A C96A -2.4(15) . . . . ?
B1A C91A C97A C96A 176.4(10) . . . . ?
C106 C101 C102 C103 0.7(17) . . . . ?
B1A C101 C102 C103 179.2(11) . . . . ?
C101 C102 C103 C104 -0.3(19) . . . . ?
C102 C103 C104 C105 -0.2(18) . . . . ?
C103 C104 C105 C106 0.1(17) . . . . ?
C104 C105 C106 C101 0.4(17) . . . . ?
C102 C101 C106 C105 -0.8(16) . . . . ?
B1A C101 C106 C105 -179.2(10) . . . . ?
C86A C81A B1A C91A -12.6(16) . . . . ?
C82A C81A B1A C91A 169.3(10) . . . . ?
C86A C81A B1A C101 108.9(12) . . . . ?
C82A C81A B1A C101 -69.2(13) . . . . ?
C86A C81A B1A C71A -130.6(11) . . . . ?
C82A C81A B1A C71A 51.3(13) . . . . ?
C92A C91A B1A C81A 63.0(13) . . . . ?
C97A C91A B1A C81A -115.6(12) . . . . ?
C92A C91A B1A C101 -60.4(13) . . . . ?
C97A C91A B1A C101 120.9(11) . . . . ?
C92A C91A B1A C71A -179.9(9) . . . . ?
C97A C91A B1A C71A 1.4(13) . . . . ?
C106 C101 B1A C81A 15.9(15) . . . . ?
C102 C101 B1A C81A -162.4(10) . . . . ?
C106 C101 B1A C91A 139.5(11) . . . . ?
C102 C101 B1A C91A -38.9(14) . . . . ?
C106 C101 B1A C71A -102.4(13) . . . . ?
C102 C101 B1A C71A 79.2(12) . . . . ?
C76A C71A B1A C81A 44.2(14) . . . . ?
C72A C71A B1A C81A -138.7(10) . . . . ?
C76A C71A B1A C91A -76.2(12) . . . . ?
C72A C71A B1A C91A 100.9(12) . . . . ?
C76A C71A B1A C101 165.6(10) . . . . ?
C72A C71A B1A C101 -17.3(15) . . . . ?
C76B C71B C72B C73B 2.4(16) . . . . ?
B1B C71B C72B C73B -178.8(10) . . . . ?
C71B C72B C73B C74B -2.0(19) . . . . ?
C72B C73B C74B C75B -0.6(18) . . . . ?
C73B C74B C75B C76B 2.6(18) . . . . ?
C74B C75B C76B C71B -2.3(19) . . . . ?
C72B C71B C76B C75B -0.3(16) . . . . ?
B1B C71B C76B C75B -179.0(11) . . . . ?
C86B C81B C82B C83B -0.1(17) . . . . ?
B1B C81B C82B C83B 179.2(11) . . . . ?
C81B C82B C83B C84B 0.0(18) . . . . ?
C82B C83B C84B C85B -0.6(18) . . . . ?
C83B C84B C85B C86B 1.2(19) . . . . ?
C84B C85B C86B C81B -1.3(19) . . . . ?
C82B C81B C86B C85B 0.7(17) . . . . ?
B1B C81B C86B C85B -178.6(11) . . . . ?
C96B C91B C92B C93B 0.9(17) . . . . ?
B1B C91B C92B C93B 179.7(11) . . . . ?
C91B C92B C93B C94B 0.6(19) . . . . ?
C92B C93B C94B C95B -2.1(19) . . . . ?
C93B C94B C95B C96B 1.9(18) . . . . ?
C94B C95B C96B C91B -0.2(18) . . . . ?
C92B C91B C96B C95B -1.2(16) . . . . ?
B1B C91B C96B C95B -179.9(11) . . . . ?
C116 C111 C112 C113 -4.1(15) . . . . ?
B1B C111 C112 C113 175.4(10) . . . . ?
C111 C112 C113 C114 3.0(17) . . . . ?
C112 C113 C114 C115 0.7(17) . . . . ?
C113 C114 C115 C116 -2.8(16) . . . . ?
C114 C115 C116 C111 1.5(16) . . . . ?
C112 C111 C116 C115 1.8(14) . . . . ?
B1B C111 C116 C115 -177.6(9) . . . . ?
C92B C91B B1B C81B -77.6(13) . . . . ?
C96B C91B B1B C81B 101.0(13) . . . . ?
C92B C91B B1B C111 42.4(15) . . . . ?
C96B C91B B1B C111 -139.0(11) . . . . ?
C92B C91B B1B C71B 161.7(10) . . . . ?
C96B C91B B1B C71B -19.7(15) . . . . ?
C82B C81B B1B C91B 16.9(16) . . . . ?
C86B C81B B1B C91B -163.9(10) . . . . ?
C82B C81B B1B C111 -101.9(13) . . . . ?
C86B C81B B1B C111 77.3(12) . . . . ?
C82B C81B B1B C71B 137.9(11) . . . . ?
C86B C81B B1B C71B -42.9(14) . . . . ?
C112 C111 B1B C91B 57.8(13) . . . . ?
C116 C111 B1B C91B -122.8(11) . . . . ?
C112 C111 B1B C81B 178.1(9) . . . . ?
C116 C111 B1B C81B -2.4(13) . . . . ?
C112 C111 B1B C71B -61.7(12) . . . . ?
C116 C111 B1B C71B 117.7(11) . . . . ?
C72B C71B B1B C91B 72.8(13) . . . . ?
C76B C71B B1B C91B -108.5(12) . . . . ?
C72B C71B B1B C81B -48.4(13) . . . . ?
C76B C71B B1B C81B 130.3(11) . . . . ?
C72B C71B B1B C111 -168.9(10) . . . . ?
C76B C71B B1B C111 9.8(15) . . . . ?

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
N1A H1NA Br1B 1.00 2.59 3.559(8) 164.4 .
N1B H1NB Br1A 1.00 2.96 3.867(8) 151.1 .

_refine_diff_density_max         0.537
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1551974'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H42 Br Fe N2 O P2, C24 H20 B, C4 H8 O'
_chemical_formula_sum            'C67 H70 B Br Fe N2 O2 P2'
_chemical_formula_weight         1143.76

# start Validation Reply Form
_vrf_PLAT201_d1749_a             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          6 Report
RESPONSE: Disordered atoms are refined as isotropic.
;
_vrf_PLAT220_d1749_a             
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        9.4 Ratio 
RESPONSE: The structure contains a fair amount of disorder and
care has been taken to model the groups affected. Some atoms still
have slightly larger than normal anistropic dispalcement parameters
but we are satified all the managable disorder has been identified.  
;
_vrf_PLAT230_d1749_a             
;
PROBLEM: Hirshfeld Test Diff for    C84    --  C85     ..        7.7 s.u.  
RESPONSE: These atoms belong to a major component of disorder in the 
tetraphenylborate anaion.
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.9864(4)
_cell_length_b                   12.9194(4)
_cell_length_c                   40.2053(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5706.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      65.63

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             2392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.829
_shelx_estimated_absorpt_T_min   0.597
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5700
_exptl_absorpt_correction_T_max  0.7344
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111385
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.198
_diffrn_reflns_theta_max         67.391
_diffrn_reflns_theta_full        67.391
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10120
_reflns_number_gt                9076
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

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

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+3.1449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.017(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10120
_refine_ls_number_parameters     700
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.111
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.70219(7) 0.50590(6) 0.41006(2) 0.02808(19) Uani 1 1 d D . . . .
Br1 Br 0.8143(4) 0.5845(3) 0.45809(7) 0.0374(5) Uani 0.536(19) 1 d . . P A 1
Br1A Br 0.8523(10) 0.5669(4) 0.4513(2) 0.0472(18) Uani 0.464(19) 1 d . . P A 2
P1 P 0.71677(14) 0.65299(10) 0.38140(3) 0.0369(3) Uani 1 1 d . . . . .
P2 P 0.60212(11) 0.40181(8) 0.37530(3) 0.0239(2) Uani 1 1 d D . . . .
O1 O 0.9374(8) 0.4486(9) 0.3900(2) 0.046(3) Uani 0.536(19) 1 d D . P A 1
C15 C 0.8445(10) 0.4698(11) 0.3981(4) 0.036(3) Uani 0.536(19) 1 d D . P A 1
C15A C 0.8303(11) 0.4458(14) 0.3908(4) 0.033(5) Uiso 0.464(19) 1 d D . P A 2
O1A O 0.9174(9) 0.4062(10) 0.3802(3) 0.045(3) Uiso 0.464(19) 1 d D . P A 2
N1 N 0.6670(4) 0.3887(3) 0.44306(9) 0.0276(8) Uani 1 1 d . . . . .
H1 H 0.7314 0.3917 0.4606 0.033 Uiso 1 1 calc R U . B 1
N2 N 0.5502(5) 0.5710(3) 0.43127(9) 0.0332(10) Uani 1 1 d . . . . .
H2 H 0.4796 0.5537 0.4166 0.040 Uiso 1 1 calc R U . C 1
C1 C 0.5461(5) 0.4059(3) 0.46022(11) 0.0293(10) Uani 0.79(3) 1 d D . P D 1
H1A H 0.4796 0.3770 0.4460 0.035 Uiso 0.79(3) 1 calc R U P D 1
C2 C 0.5260(6) 0.5220(4) 0.46450(11) 0.0363(12) Uani 0.623(15) 1 d D . P D 1
H2A H 0.5841 0.5499 0.4814 0.044 Uiso 0.623(15) 1 calc R U P D 1
C1A C 0.5461(5) 0.4059(3) 0.46022(11) 0.0293(10) Uani 0.21(3) 1 d D . P D 2
H1AA H 0.4842 0.3848 0.4433 0.035 Uiso 0.21(3) 1 calc R U P D 2
C2A C 0.5260(6) 0.5220(4) 0.46450(11) 0.0363(12) Uani 0.377(15) 1 d D . P D 2
H2AA H 0.5974 0.5442 0.4782 0.044 Uiso 0.377(15) 1 calc R U P D 2
C3 C 0.5565(7) 0.6864(4) 0.43348(13) 0.0493(16) Uani 1 1 d . . . . .
H3A H 0.6174 0.7072 0.4503 0.059 Uiso 1 1 calc R U . . .
H3B H 0.4764 0.7147 0.4402 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5928(7) 0.7287(4) 0.39918(13) 0.0436(14) Uani 1 1 d . . . . .
H4A H 0.6185 0.8019 0.4014 0.052 Uiso 1 1 calc R U . . .
H4B H 0.5216 0.7264 0.3841 0.052 Uiso 1 1 calc R U . . .
C5 C 0.8555(8) 0.7283(5) 0.38670(17) 0.062(2) Uani 1 1 d . . . . .
H5A H 0.8687 0.7395 0.4108 0.074 Uiso 1 1 calc R U . . .
H5B H 0.9248 0.6869 0.3783 0.074 Uiso 1 1 calc R U . . .
C6 C 0.8571(8) 0.8340(5) 0.36925(19) 0.066(2) Uani 1 1 d . . . . .
H6A H 0.9350 0.8684 0.3735 0.099 Uiso 1 1 calc R U . . .
H6B H 0.8468 0.8241 0.3452 0.099 Uiso 1 1 calc R U . . .
H6C H 0.7905 0.8769 0.3778 0.099 Uiso 1 1 calc R U . . .
C7 C 0.6918(6) 0.6565(4) 0.33654(13) 0.0392(12) Uani 1 1 d . . . . .
H7A H 0.6176 0.6164 0.3312 0.047 Uiso 1 1 calc R U . . .
H7B H 0.6775 0.7291 0.3296 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7971(7) 0.6133(5) 0.31680(15) 0.0525(16) Uani 1 1 d . . . . .
H8A H 0.7784 0.6173 0.2930 0.079 Uiso 1 1 calc R U . . .
H8B H 0.8706 0.6537 0.3215 0.079 Uiso 1 1 calc R U . . .
H8C H 0.8107 0.5410 0.3231 0.079 Uiso 1 1 calc R U . . .
C9 C 0.6727(4) 0.2859(3) 0.42822(11) 0.0252(10) Uani 1 1 d . . . . .
C10 C 0.7106(5) 0.1997(4) 0.44570(12) 0.0319(11) Uani 1 1 d . . . . .
H10A H 0.7360 0.2058 0.4682 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7110(6) 0.1050(4) 0.43009(14) 0.0476(15) Uani 1 1 d . . . . .
H11A H 0.7380 0.0453 0.4418 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6724(8) 0.0962(4) 0.39761(14) 0.063(2) Uani 1 1 d . . . . .
H12A H 0.6720 0.0302 0.3872 0.075 Uiso 1 1 calc R U . . .
C13 C 0.6345(8) 0.1818(4) 0.38010(13) 0.0532(19) Uani 1 1 d . . . . .
H13A H 0.6077 0.1747 0.3578 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6355(5) 0.2786(4) 0.39512(11) 0.0281(10) Uani 1 1 d . . . . .
C21 C 0.3878(5) 0.5456(4) 0.47585(12) 0.0188(17) Uiso 0.623(15) 1 d DG . P D 1
C22 C 0.2856(5) 0.5128(4) 0.45843(12) 0.0288(19) Uiso 0.623(15) 1 d G . P D 1
H22A H 0.2947 0.4727 0.4388 0.035 Uiso 0.623(15) 1 calc R U P D 1
C23 C 0.1700(5) 0.5386(4) 0.46976(14) 0.030(2) Uiso 0.623(15) 1 d G . P D 1
H23A H 0.1001 0.5161 0.4579 0.036 Uiso 0.623(15) 1 calc R U P D 1
C24 C 0.1566(5) 0.5972(4) 0.49853(14) 0.031(2) Uiso 0.623(15) 1 d G . P D 1
H24A H 0.0776 0.6148 0.5063 0.037 Uiso 0.623(15) 1 calc R U P D 1
C25 C 0.2588(6) 0.6300(4) 0.51595(12) 0.0222(19) Uiso 0.623(15) 1 d G . P D 1
H25A H 0.2497 0.6700 0.5356 0.027 Uiso 0.623(15) 1 calc R U P D 1
C26 C 0.3744(5) 0.6042(4) 0.50462(12) 0.026(2) Uiso 0.623(15) 1 d G . P D 1
H26A H 0.4443 0.6266 0.5165 0.032 Uiso 0.623(15) 1 calc R U P D 1
C21A C 0.4296(8) 0.5543(6) 0.4825(2) 0.019(3) Uiso 0.377(15) 1 d DG . P D 2
C22A C 0.3222(9) 0.5221(6) 0.4674(2) 0.023(3) Uiso 0.377(15) 1 d G . P D 2
H22B H 0.3251 0.4802 0.4480 0.028 Uiso 0.377(15) 1 calc R U P D 2
C23A C 0.2106(8) 0.5512(6) 0.4807(2) 0.031(3) Uiso 0.377(15) 1 d G . P D 2
H23B H 0.1372 0.5292 0.4704 0.037 Uiso 0.377(15) 1 calc R U P D 2
C24A C 0.2063(9) 0.6125(7) 0.5091(2) 0.020(3) Uiso 0.377(15) 1 d G . P D 2
H24B H 0.1300 0.6324 0.5182 0.024 Uiso 0.377(15) 1 calc R U P D 2
C25A C 0.3136(10) 0.6447(7) 0.5242(2) 0.038(4) Uiso 0.377(15) 1 d G . P D 2
H25B H 0.3107 0.6866 0.5436 0.046 Uiso 0.377(15) 1 calc R U P D 2
C26A C 0.4253(9) 0.6156(7) 0.5109(2) 0.034(3) Uiso 0.377(15) 1 d G . P D 2
H26B H 0.4986 0.6377 0.5212 0.041 Uiso 0.377(15) 1 calc R U P D 2
C31 C 0.5497(10) 0.3458(4) 0.49333(13) 0.036(2) Uani 0.79(3) 1 d DG . P D 1
C32 C 0.6235(14) 0.3768(4) 0.51959(12) 0.049(3) Uani 0.79(3) 1 d G . P D 1
H32A H 0.6697 0.4387 0.5179 0.059 Uiso 0.79(3) 1 calc R U P D 1
C33 C 0.6297(15) 0.3172(5) 0.54832(11) 0.061(4) Uani 0.79(3) 1 d G . P D 1
H33A H 0.6801 0.3383 0.5663 0.074 Uiso 0.79(3) 1 calc R U P D 1
C34 C 0.5620(13) 0.2266(6) 0.55079(19) 0.062(4) Uani 0.79(3) 1 d G . P D 1
H34A H 0.5662 0.1858 0.5704 0.074 Uiso 0.79(3) 1 calc R U P D 1
C35 C 0.4882(9) 0.1956(6) 0.5245(3) 0.054(4) Uani 0.79(3) 1 d G . P D 1
H35A H 0.4419 0.1337 0.5262 0.065 Uiso 0.79(3) 1 calc R U P D 1
C36 C 0.4820(8) 0.2552(5) 0.4958(2) 0.041(2) Uani 0.79(3) 1 d G . P D 1
H36A H 0.4315 0.2341 0.4779 0.049 Uiso 0.79(3) 1 calc R U P D 1
C31A C 0.5166(19) 0.3409(15) 0.4902(3) 0.012(6) Uiso 0.21(3) 1 d DG . P D 2
C32A C 0.569(2) 0.3671(12) 0.5205(4) 0.016(7) Uiso 0.21(3) 1 d G . P D 2
H32B H 0.6070 0.4327 0.5232 0.019 Uiso 0.21(3) 1 calc R U P D 2
C33A C 0.567(2) 0.2973(16) 0.5468(3) 0.022(7) Uiso 0.21(3) 1 d G . P D 2
H33B H 0.6026 0.3152 0.5675 0.026 Uiso 0.21(3) 1 calc R U P D 2
C34A C 0.511(2) 0.2014(15) 0.5428(5) 0.037(9) Uiso 0.21(3) 1 d G . P D 2
H34B H 0.5095 0.1537 0.5608 0.044 Uiso 0.21(3) 1 calc R U P D 2
C35A C 0.459(2) 0.1751(13) 0.5125(6) 0.030(8) Uiso 0.21(3) 1 d G . P D 2
H35B H 0.4208 0.1096 0.5098 0.036 Uiso 0.21(3) 1 calc R U P D 2
C36A C 0.4613(19) 0.2449(16) 0.4862(4) 0.015(6) Uiso 0.21(3) 1 d G . P D 2
H36B H 0.4253 0.2270 0.4655 0.018 Uiso 0.21(3) 1 calc R U P D 2
C41 C 0.4409(3) 0.4060(4) 0.37206(15) 0.0306(19) Uani 0.724(10) 1 d DG . P E 1
C42 C 0.3730(5) 0.3153(4) 0.37335(14) 0.042(2) Uani 0.724(10) 1 d G . P E 1
H42A H 0.4119 0.2513 0.3780 0.050 Uiso 0.724(10) 1 calc R U P E 1
C43 C 0.2482(5) 0.3183(5) 0.36781(14) 0.060(3) Uani 0.724(10) 1 d G . P E 1
H43A H 0.2018 0.2563 0.3687 0.072 Uiso 0.724(10) 1 calc R U P E 1
C44 C 0.1912(3) 0.4120(6) 0.36097(13) 0.063(3) Uani 0.724(10) 1 d G . P E 1
H44A H 0.1059 0.4140 0.3572 0.075 Uiso 0.724(10) 1 calc R U P E 1
C45 C 0.2591(4) 0.5027(5) 0.35967(13) 0.055(3) Uani 0.724(10) 1 d G . P E 1
H45A H 0.2202 0.5667 0.3550 0.066 Uiso 0.724(10) 1 calc R U P E 1
C46 C 0.3839(4) 0.4997(4) 0.36522(14) 0.0348(18) Uani 0.724(10) 1 d G . P E 1
H46A H 0.4303 0.5617 0.3643 0.042 Uiso 0.724(10) 1 calc R U P E 1
C41A C 0.4346(7) 0.4263(10) 0.3776(4) 0.031(6) Uiso 0.276(10) 1 d DG . P E 2
C42A C 0.3511(10) 0.3499(8) 0.3862(4) 0.026(4) Uiso 0.276(10) 1 d G . P E 2
H42B H 0.3781 0.2813 0.3903 0.031 Uiso 0.276(10) 1 calc R U P E 2
C43A C 0.2281(9) 0.3740(8) 0.3886(3) 0.032(5) Uiso 0.276(10) 1 d G . P E 2
H43B H 0.1711 0.3219 0.3945 0.038 Uiso 0.276(10) 1 calc R U P E 2
C44A C 0.1886(7) 0.4745(9) 0.3826(4) 0.043(5) Uiso 0.276(10) 1 d G . P E 2
H44B H 0.1046 0.4910 0.3843 0.052 Uiso 0.276(10) 1 calc R U P E 2
C45A C 0.2721(10) 0.5508(7) 0.3740(3) 0.027(4) Uiso 0.276(10) 1 d G . P E 2
H45B H 0.2451 0.6195 0.3699 0.033 Uiso 0.276(10) 1 calc R U P E 2
C46A C 0.3951(9) 0.5267(9) 0.3715(4) 0.025(5) Uiso 0.276(10) 1 d G . P E 2
H46B H 0.4521 0.5789 0.3657 0.030 Uiso 0.276(10) 1 calc R U P E 2
C51 C 0.6519(9) 0.3844(4) 0.33206(8) 0.035(2) Uani 0.86(2) 1 d G . P E 1
C52 C 0.7637(9) 0.3380(5) 0.32573(13) 0.046(3) Uani 0.86(2) 1 d G . P E 1
H52A H 0.8127 0.3143 0.3437 0.056 Uiso 0.86(2) 1 calc R U P E 1
C53 C 0.8040(11) 0.3264(4) 0.29316(15) 0.058(4) Uani 0.86(2) 1 d G . P E 1
H53A H 0.8804 0.2947 0.2888 0.070 Uiso 0.86(2) 1 calc R U P E 1
C54 C 0.7324(12) 0.3611(4) 0.26693(10) 0.059(4) Uani 0.86(2) 1 d G . P E 1
H54A H 0.7599 0.3532 0.2447 0.071 Uiso 0.86(2) 1 calc R U P E 1
C55 C 0.6206(11) 0.4075(4) 0.27326(8) 0.052(3) Uani 0.86(2) 1 d G . P E 1
H55A H 0.5717 0.4312 0.2553 0.062 Uiso 0.86(2) 1 calc R U P E 1
C56 C 0.5804(9) 0.4191(4) 0.30583(10) 0.041(2) Uani 0.86(2) 1 d G . P E 1
H56A H 0.5040 0.4508 0.3102 0.049 Uiso 0.86(2) 1 calc R U P E 1
C51A C 0.615(2) 0.383(3) 0.3316(4) 0.000(8) Uiso 0.14(2) 1 d G . P E 2
C52A C 0.722(2) 0.337(3) 0.3205(5) 0.029(11) Uiso 0.14(2) 1 d G . P E 2
H52B H 0.7786 0.3100 0.3360 0.035 Uiso 0.14(2) 1 calc R U P E 2
C53A C 0.745(2) 0.330(2) 0.2866(6) 0.007(8) Uiso 0.14(2) 1 d G . P E 2
H53B H 0.8182 0.2981 0.2790 0.008 Uiso 0.14(2) 1 calc R U P E 2
C54A C 0.662(3) 0.369(2) 0.2638(4) 0.021(10) Uiso 0.14(2) 1 d G . P E 2
H54B H 0.6779 0.3637 0.2406 0.025 Uiso 0.14(2) 1 calc R U P E 2
C55A C 0.555(3) 0.415(2) 0.2749(5) 0.019(9) Uiso 0.14(2) 1 d G . P E 2
H55B H 0.4980 0.4413 0.2593 0.023 Uiso 0.14(2) 1 calc R U P E 2
C56A C 0.531(2) 0.422(2) 0.3088(6) 0.012(9) Uiso 0.14(2) 1 d G . P E 2
H56B H 0.4584 0.4532 0.3164 0.014 Uiso 0.14(2) 1 calc R U P E 2
C61 C 0.3191(14) 0.9004(6) 0.38427(13) 0.045(3) Uani 0.82(3) 1 d G . P F 1
C62 C 0.2539(14) 0.8210(6) 0.39931(18) 0.048(3) Uani 0.82(3) 1 d G . P F 1
H62A H 0.2071 0.7748 0.3861 0.058 Uiso 0.82(3) 1 calc R U P F 1
C63 C 0.2571(16) 0.8091(6) 0.43366(19) 0.061(5) Uani 0.82(3) 1 d G . P F 1
H63A H 0.2125 0.7549 0.4439 0.074 Uiso 0.82(3) 1 calc R U P F 1
C64 C 0.3256(17) 0.8768(7) 0.45298(13) 0.063(4) Uani 0.82(3) 1 d G . P F 1
H64A H 0.3278 0.8687 0.4765 0.076 Uiso 0.82(3) 1 calc R U P F 1
C65 C 0.3908(17) 0.9562(6) 0.43794(13) 0.070(4) Uani 0.82(3) 1 d G . P F 1
H65A H 0.4376 1.0024 0.4511 0.084 Uiso 0.82(3) 1 calc R U P F 1
C66 C 0.3876(15) 0.9680(6) 0.40359(13) 0.053(3) Uani 0.82(3) 1 d G . P F 1
H66A H 0.4321 1.0223 0.3933 0.064 Uiso 0.82(3) 1 calc R U P F 1
C61A C 0.276(2) 0.8876(19) 0.3828(4) 0.014(8) Uiso 0.18(3) 1 d G . P F 2
C62A C 0.208(3) 0.8068(17) 0.3958(5) 0.018(8) Uiso 0.18(3) 1 d G . P F 2
H62B H 0.1616 0.7637 0.3814 0.021 Uiso 0.18(3) 1 calc R U P F 2
C63A C 0.207(2) 0.7891(17) 0.4299(5) 0.029(8) Uiso 0.18(3) 1 d G . P F 2
H63B H 0.1599 0.7339 0.4388 0.034 Uiso 0.18(3) 1 calc R U P F 2
C64A C 0.274(2) 0.852(2) 0.4510(4) 0.016(8) Uiso 0.18(3) 1 d G . P F 2
H64B H 0.2737 0.8401 0.4743 0.019 Uiso 0.18(3) 1 calc R U P F 2
C66A C 0.343(2) 0.933(2) 0.4379(5) 0.021(9) Uiso 0.18(3) 1 d G . P F 2
H66B H 0.3892 0.9760 0.4523 0.025 Uiso 0.18(3) 1 calc R U P F 2
C65A C 0.344(2) 0.9506(18) 0.4038(5) 0.010(8) Uiso 0.18(3) 1 d G . P F 2
H65B H 0.3909 1.0058 0.3949 0.012 Uiso 0.18(3) 1 calc R U P F 2
C71 C 0.1661(7) 0.9934(4) 0.34013(13) 0.0509(16) Uani 1 1 d . . . . .
C72 C 0.1084(9) 1.0110(5) 0.30961(15) 0.071(2) Uani 1 1 d . . . . .
H72A H 0.1458 0.9849 0.2900 0.085 Uiso 1 1 calc R U . . .
C73 C 0.0002(9) 1.0642(6) 0.30641(17) 0.073(3) Uani 1 1 d . . . . .
H73A H -0.0358 1.0728 0.2851 0.088 Uiso 1 1 calc R U . . .
C74 C -0.0559(7) 1.1051(5) 0.33441(17) 0.0550(17) Uani 1 1 d . . . . .
H74A H -0.1312 1.1407 0.3325 0.066 Uiso 1 1 calc R U . . .
C75 C -0.0009(6) 1.0933(4) 0.36487(15) 0.0477(15) Uani 1 1 d . . . . .
H75A H -0.0369 1.1227 0.3842 0.057 Uiso 1 1 calc R U . . .
C76 C 0.1073(6) 1.0384(4) 0.36744(14) 0.0420(14) Uani 1 1 d . . . . .
H76A H 0.1432 1.0309 0.3888 0.050 Uiso 1 1 calc R U . . .
C81 C 0.4066(8) 0.9856(4) 0.32757(13) 0.0523(18) Uani 1 1 d . . . . .
C82 C 0.5273(7) 0.9514(4) 0.33250(13) 0.0467(16) Uani 1 1 d . . . . .
H82A H 0.5403 0.8952 0.3473 0.056 Uiso 1 1 calc R U . . .
C83 C 0.6289(7) 0.9951(5) 0.31694(13) 0.0513(16) Uani 1 1 d . . . . .
H83A H 0.7075 0.9666 0.3205 0.062 Uiso 1 1 calc R U . . .
C84 C 0.6147(8) 1.0793(5) 0.29649(14) 0.0545(18) Uani 1 1 d . . . . .
H84A H 0.6827 1.1088 0.2854 0.065 Uiso 1 1 calc R U . . .
C85 C 0.5003(9) 1.1198(4) 0.29239(14) 0.065(2) Uani 1 1 d . . . . .
H85A H 0.4902 1.1801 0.2791 0.078 Uiso 1 1 calc R U . . .
C86 C 0.3978(8) 1.0745(5) 0.30726(13) 0.0571(19) Uani 1 1 d . . . . .
H86A H 0.3200 1.1046 0.3036 0.069 Uiso 1 1 calc R U . . .
C91 C 0.2717(7) 0.8137(4) 0.32269(12) 0.0456(16) Uani 1 1 d . . . . .
C92 C 0.3691(7) 0.7561(4) 0.30950(13) 0.0446(15) Uani 1 1 d . . . . .
H92A H 0.4495 0.7803 0.3133 0.053 Uiso 1 1 calc R U . . .
C93 C 0.3542(7) 0.6660(4) 0.29125(13) 0.0448(15) Uani 1 1 d . . . . .
H93A H 0.4235 0.6303 0.2830 0.054 Uiso 1 1 calc R U . . .
C94 C 0.2382(7) 0.6274(4) 0.28492(14) 0.0498(17) Uani 1 1 d . . . . .
H94A H 0.2275 0.5669 0.2719 0.060 Uiso 1 1 calc R U . . .
C95 C 0.1387(7) 0.6787(5) 0.29796(16) 0.0549(17) Uani 1 1 d . . . . .
H95A H 0.0590 0.6526 0.2944 0.066 Uiso 1 1 calc R U . . .
C96 C 0.1562(7) 0.7698(4) 0.31651(15) 0.0504(17) Uani 1 1 d . . . . .
H96A H 0.0866 0.8037 0.3253 0.060 Uiso 1 1 calc R U . . .
B1 B 0.2890(8) 0.9240(5) 0.34321(14) 0.0488(19) Uani 1 1 d . . . . .
O1S O 0.7986(8) 0.8205(6) 0.27531(16) 0.081(3) Uani 0.735(10) 1 d D . P G 1
C1S C 0.6845(12) 0.8024(9) 0.25525(19) 0.071(3) Uani 0.735(10) 1 d D . P G 1
H1SA H 0.6636 0.7279 0.2545 0.086 Uiso 0.735(10) 1 calc R U P G 1
H1SB H 0.6150 0.8414 0.2646 0.086 Uiso 0.735(10) 1 calc R U P G 1
C2S C 0.7159(10) 0.8402(7) 0.2226(3) 0.065(3) Uani 0.735(10) 1 d D . P G 1
H2SA H 0.6862 0.9120 0.2197 0.078 Uiso 0.735(10) 1 calc R U P G 1
H2SB H 0.6785 0.7961 0.2053 0.078 Uiso 0.735(10) 1 calc R U P G 1
C3S C 0.8562(11) 0.8368(8) 0.2199(3) 0.068(3) Uani 0.735(10) 1 d D . P G 1
H3SA H 0.8822 0.7786 0.2055 0.082 Uiso 0.735(10) 1 calc R U P G 1
H3SB H 0.8877 0.9022 0.2103 0.082 Uiso 0.735(10) 1 calc R U P G 1
C4S C 0.9016(11) 0.8224(16) 0.2540(2) 0.082(5) Uani 0.735(10) 1 d D . P G 1
H4SA H 0.9473 0.7566 0.2557 0.099 Uiso 0.735(10) 1 calc R U P G 1
H4SB H 0.9565 0.8800 0.2602 0.099 Uiso 0.735(10) 1 calc R U P G 1
O1SA O 0.9377(19) 0.9303(15) 0.2315(4) 0.079(7) Uiso 0.265(10) 1 d D . P G 2
C1SA C 0.879(3) 0.863(2) 0.2568(5) 0.045(8) Uiso 0.265(10) 1 d D . P G 2
H1SC H 0.9407 0.8237 0.2696 0.054 Uiso 0.265(10) 1 calc R U P G 2
H1SD H 0.8292 0.9041 0.2725 0.054 Uiso 0.265(10) 1 calc R U P G 2
C2SA C 0.803(4) 0.793(3) 0.2378(7) 0.122(16) Uiso 0.265(10) 1 d D . P G 2
H2SC H 0.7166 0.8032 0.2438 0.146 Uiso 0.265(10) 1 calc R U P G 2
H2SD H 0.8257 0.7205 0.2426 0.146 Uiso 0.265(10) 1 calc R U P G 2
C3SA C 0.823(3) 0.817(2) 0.2005(6) 0.078(9) Uiso 0.265(10) 1 d D . P G 2
H3SC H 0.8437 0.7534 0.1882 0.094 Uiso 0.265(10) 1 calc R U P G 2
H3SD H 0.7482 0.8474 0.1907 0.094 Uiso 0.265(10) 1 calc R U P G 2
C4SA C 0.924(2) 0.8922(17) 0.1988(4) 0.048(6) Uiso 0.265(10) 1 d D . P G 2
H4SC H 0.9998 0.8579 0.1913 0.057 Uiso 0.265(10) 1 calc R U P G 2
H4SD H 0.9045 0.9492 0.1832 0.057 Uiso 0.265(10) 1 calc R U P G 2


_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 C15 1.702(9) . ?
Fe1 C15A 1.784(10) . ?
Fe1 N1 2.050(4) . ?
Fe1 N2 2.055(5) . ?
Fe1 P1 2.2282(14) . ?
Fe1 P2 2.2294(14) . ?
Fe1 Br1A 2.469(3) . ?
Fe1 Br1 2.506(3) . ?
P1 C5 1.821(7) . ?
P1 C4 1.823(7) . ?
P1 C7 1.825(5) . ?
P2 C41 1.777(4) . ?
P2 C51A 1.781(17) . ?
P2 C14 1.818(5) . ?
P2 C51 1.836(3) . ?
P2 C41A 1.870(7) . ?
O1 C15 1.104(10) . ?
C15A O1A 1.166(11) . ?
N1 C9 1.457(6) . ?
N1 C1A 1.513(6) . ?
N1 C1 1.513(6) . ?
N1 H1 1.0000 . ?
N2 C3 1.495(7) . ?
N2 C2A 1.502(6) . ?
N2 C2 1.502(6) . ?
N2 H2 1.0000 . ?
C1 C2 1.526(6) . ?
C1 C31 1.541(6) . ?
C1 H1A 1.0000 . ?
C2 C21 1.615(7) . ?
C2 H2A 1.0000 . ?
C1A C31A 1.503(10) . ?
C1A C2A 1.526(6) . ?
C1A H1AA 1.0000 . ?
C2A C21A 1.350(8) . ?
C2A H2AA 1.0000 . ?
C3 C4 1.536(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.535(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.510(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.381(6) . ?
C9 C14 1.395(7) . ?
C10 C11 1.375(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.377(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.375(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(7) . ?
C13 H13A 0.9500 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22B 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23B 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24B 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25B 0.9500 . ?
C26A H26B 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32B 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33B 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34B 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35B 0.9500 . ?
C36A H36B 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A C43A 1.3900 . ?
C42A H42B 0.9500 . ?
C43A C44A 1.3900 . ?
C43A H43B 0.9500 . ?
C44A C45A 1.3900 . ?
C44A H44B 0.9500 . ?
C45A C46A 1.3900 . ?
C45A H45B 0.9500 . ?
C46A H46B 0.9500 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52A 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53A 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54A 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A H52B 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53B 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54B 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55B 0.9500 . ?
C56A H56B 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 B1 1.711(9) . ?
C62 C63 1.3900 . ?
C62 H62A 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63A 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64A 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A C65A 1.3900 . ?
C61A B1 1.664(18) . ?
C62A C63A 1.3900 . ?
C62A H62B 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63B 0.9500 . ?
C64A C66A 1.3900 . ?
C64A H64B 0.9500 . ?
C66A C65A 1.3900 . ?
C66A H66B 0.9500 . ?
C65A H65B 0.9500 . ?
C71 C72 1.400(10) . ?
C71 C76 1.400(8) . ?
C71 B1 1.625(10) . ?
C72 C73 1.379(11) . ?
C72 H72A 0.9500 . ?
C73 C74 1.388(10) . ?
C73 H73A 0.9500 . ?
C74 C75 1.374(10) . ?
C74 H74A 0.9500 . ?
C75 C76 1.388(9) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C81 C82 1.411(11) . ?
C81 C86 1.413(8) . ?
C81 B1 1.643(11) . ?
C82 C83 1.398(10) . ?
C82 H82A 0.9500 . ?
C83 C84 1.372(9) . ?
C83 H83A 0.9500 . ?
C84 C85 1.372(12) . ?
C84 H84A 0.9500 . ?
C85 C86 1.403(11) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C91 C92 1.407(8) . ?
C91 C96 1.411(11) . ?
C91 B1 1.658(9) . ?
C92 C93 1.386(8) . ?
C92 H92A 0.9500 . ?
C93 C94 1.392(10) . ?
C93 H93A 0.9500 . ?
C94 C95 1.381(9) . ?
C94 H94A 0.9500 . ?
C95 C96 1.407(10) . ?
C95 H95A 0.9500 . ?
C96 H96A 0.9500 . ?
O1S C4S 1.420(13) . ?
O1S C1S 1.508(14) . ?
C1S C2S 1.441(14) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.546(16) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.471(14) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O1SA C4SA 1.411(17) . ?
O1SA C1SA 1.490(18) . ?
C1SA C2SA 1.442(19) . ?
C1SA H1SC 0.9900 . ?
C1SA H1SD 0.9900 . ?
C2SA C3SA 1.546(19) . ?
C2SA H2SC 0.9900 . ?
C2SA H2SD 0.9900 . ?
C3SA C4SA 1.476(19) . ?
C3SA H3SC 0.9900 . ?
C3SA H3SD 0.9900 . ?
C4SA H4SC 0.9900 . ?
C4SA H4SD 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
C15 Fe1 N1 98.9(4) . . ?
C15A Fe1 N1 96.2(6) . . ?
C15 Fe1 N2 167.6(7) . . ?
C15A Fe1 N2 177.7(6) . . ?
N1 Fe1 N2 83.13(16) . . ?
C15 Fe1 P1 91.2(4) . . ?
C15A Fe1 P1 95.2(6) . . ?
N1 Fe1 P1 168.02(12) . . ?
N2 Fe1 P1 85.64(12) . . ?
C15 Fe1 P2 96.3(7) . . ?
C15A Fe1 P2 81.6(6) . . ?
N1 Fe1 P2 82.36(11) . . ?
N2 Fe1 P2 96.09(13) . . ?
P1 Fe1 P2 103.04(5) . . ?
C15A Fe1 Br1A 84.5(5) . . ?
N1 Fe1 Br1A 85.81(15) . . ?
N2 Fe1 Br1A 97.7(4) . . ?
P1 Fe1 Br1A 91.56(8) . . ?
P2 Fe1 Br1A 160.6(2) . . ?
C15 Fe1 Br1 83.0(6) . . ?
N1 Fe1 Br1 83.90(13) . . ?
N2 Fe1 Br1 85.06(18) . . ?
P1 Fe1 Br1 90.99(8) . . ?
P2 Fe1 Br1 165.96(8) . . ?
C5 P1 C4 107.0(3) . . ?
C5 P1 C7 103.2(3) . . ?
C4 P1 C7 105.2(3) . . ?
C5 P1 Fe1 117.1(2) . . ?
C4 P1 Fe1 101.62(17) . . ?
C7 P1 Fe1 121.44(18) . . ?
C41 P2 C14 105.1(2) . . ?
C51A P2 C14 107.2(10) . . ?
C41 P2 C51 103.4(4) . . ?
C14 P2 C51 104.3(2) . . ?
C51A P2 C41A 98.6(10) . . ?
C14 P2 C41A 109.0(5) . . ?
C41 P2 Fe1 121.3(2) . . ?
C51A P2 Fe1 131.6(10) . . ?
C14 P2 Fe1 98.85(17) . . ?
C51 P2 Fe1 121.4(3) . . ?
C41A P2 Fe1 110.6(5) . . ?
O1 C15 Fe1 178.3(12) . . ?
O1A C15A Fe1 175.8(15) . . ?
C9 N1 C1A 111.0(4) . . ?
C9 N1 C1 111.0(4) . . ?
C9 N1 Fe1 113.6(3) . . ?
C1A N1 Fe1 110.6(3) . . ?
C1 N1 Fe1 110.6(3) . . ?
C9 N1 H1 107.1 . . ?
C1 N1 H1 107.1 . . ?
Fe1 N1 H1 107.1 . . ?
C3 N2 C2A 112.1(4) . . ?
C3 N2 C2 112.1(4) . . ?
C3 N2 Fe1 113.3(4) . . ?
C2A N2 Fe1 109.9(3) . . ?
C2 N2 Fe1 109.9(3) . . ?
C3 N2 H2 107.1 . . ?
C2 N2 H2 107.1 . . ?
Fe1 N2 H2 107.1 . . ?
N1 C1 C2 108.8(4) . . ?
N1 C1 C31 107.3(5) . . ?
C2 C1 C31 113.7(4) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
C31 C1 H1A 109.0 . . ?
N2 C2 C1 106.8(4) . . ?
N2 C2 C21 109.7(4) . . ?
C1 C2 C21 110.7(4) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C21 C2 H2A 109.9 . . ?
C31A C1A N1 118.2(10) . . ?
C31A C1A C2A 115.3(9) . . ?
N1 C1A C2A 108.8(4) . . ?
C31A C1A H1AA 104.3 . . ?
N1 C1A H1AA 104.3 . . ?
C2A C1A H1AA 104.3 . . ?
C21A C2A N2 119.0(6) . . ?
C21A C2A C1A 118.5(5) . . ?
N2 C2A C1A 106.8(4) . . ?
C21A C2A H2AA 103.4 . . ?
N2 C2A H2AA 103.4 . . ?
C1A C2A H2AA 103.4 . . ?
N2 C3 C4 108.3(4) . . ?
N2 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
N2 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C3 C4 P1 110.8(4) . . ?
C3 C4 H4A 109.5 . . ?
P1 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
P1 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 P1 115.6(6) . . ?
C6 C5 H5A 108.4 . . ?
P1 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
P1 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 113.3(4) . . ?
C8 C7 H7A 108.9 . . ?
P1 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
P1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 121.3(4) . . ?
C10 C9 N1 122.6(4) . . ?
C14 C9 N1 116.1(4) . . ?
C11 C10 C9 119.1(5) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 119.9(5) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C13 C14 C9 118.6(4) . . ?
C13 C14 P2 126.6(4) . . ?
C9 C14 P2 114.7(3) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C2 124.0(3) . . ?
C26 C21 C2 115.9(3) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C21 C26 H26A 120.0 . . ?
C2A C21A C22A 109.9(6) . . ?
C2A C21A C26A 130.0(6) . . ?
C22A C21A C26A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22B 120.0 . . ?
C21A C22A H22B 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23B 120.0 . . ?
C24A C23A H23B 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24B 120.0 . . ?
C25A C24A H24B 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25B 120.0 . . ?
C24A C25A H25B 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C25A C26A H26B 120.0 . . ?
C21A C26A H26B 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C1 121.7(4) . . ?
C36 C31 C1 118.2(4) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A C1A 118.4(11) . . ?
C36A C31A C1A 120.0(12) . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32B 120.0 . . ?
C31A C32A H32B 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33B 120.0 . . ?
C34A C33A H33B 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34B 120.0 . . ?
C35A C34A H34B 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35B 120.0 . . ?
C34A C35A H35B 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36B 120.0 . . ?
C31A C36A H36B 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 P2 120.4(3) . . ?
C46 C41 P2 119.3(3) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C41 C46 H46A 120.0 . . ?
C42A C41A C46A 120.0 . . ?
C42A C41A P2 122.8(7) . . ?
C46A C41A P2 117.1(7) . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42B 120.0 . . ?
C41A C42A H42B 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A H43B 120.0 . . ?
C44A C43A H43B 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44B 120.0 . . ?
C43A C44A H44B 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45B 120.0 . . ?
C44A C45A H45B 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46B 120.0 . . ?
C41A C46A H46B 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P2 119.3(3) . . ?
C56 C51 P2 120.7(3) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C51 C56 H56A 120.0 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A P2 116.3(13) . . ?
C56A C51A P2 123.3(14) . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52B 120.0 . . ?
C53A C52A H52B 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53B 120.0 . . ?
C52A C53A H53B 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54B 120.0 . . ?
C55A C54A H54B 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55B 120.0 . . ?
C54A C55A H55B 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56B 120.0 . . ?
C51A C56A H56B 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 B1 116.8(5) . . ?
C66 C61 B1 122.1(5) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C66 C65 H65A 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66A 120.0 . . ?
C61 C66 H66A 120.0 . . ?
C62A C61A C65A 120.0 . . ?
C62A C61A B1 128.2(12) . . ?
C65A C61A B1 111.8(12) . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62B 120.0 . . ?
C63A C62A H62B 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63B 120.0 . . ?
C64A C63A H63B 120.0 . . ?
C66A C64A C63A 120.0 . . ?
C66A C64A H64B 120.0 . . ?
C63A C64A H64B 120.0 . . ?
C64A C66A C65A 120.0 . . ?
C64A C66A H66B 120.0 . . ?
C65A C66A H66B 120.0 . . ?
C66A C65A C61A 120.0 . . ?
C66A C65A H65B 120.0 . . ?
C61A C65A H65B 120.0 . . ?
C72 C71 C76 114.2(6) . . ?
C72 C71 B1 122.2(5) . . ?
C76 C71 B1 123.5(5) . . ?
C73 C72 C71 123.6(6) . . ?
C73 C72 H72A 118.2 . . ?
C71 C72 H72A 118.2 . . ?
C72 C73 C74 119.8(7) . . ?
C72 C73 H73A 120.1 . . ?
C74 C73 H73A 120.1 . . ?
C75 C74 C73 119.0(7) . . ?
C75 C74 H74A 120.5 . . ?
C73 C74 H74A 120.5 . . ?
C74 C75 C76 120.0(5) . . ?
C74 C75 H75A 120.0 . . ?
C76 C75 H75A 120.0 . . ?
C75 C76 C71 123.3(6) . . ?
C75 C76 H76A 118.3 . . ?
C71 C76 H76A 118.3 . . ?
C82 C81 C86 113.6(7) . . ?
C82 C81 B1 122.3(5) . . ?
C86 C81 B1 124.1(7) . . ?
C83 C82 C81 124.1(5) . . ?
C83 C82 H82A 117.9 . . ?
C81 C82 H82A 117.9 . . ?
C84 C83 C82 119.8(7) . . ?
C84 C83 H83A 120.1 . . ?
C82 C83 H83A 120.1 . . ?
C85 C84 C83 118.6(6) . . ?
C85 C84 H84A 120.7 . . ?
C83 C84 H84A 120.7 . . ?
C84 C85 C86 121.7(6) . . ?
C84 C85 H85A 119.2 . . ?
C86 C85 H85A 119.2 . . ?
C85 C86 C81 122.0(7) . . ?
C85 C86 H86A 119.0 . . ?
C81 C86 H86A 119.0 . . ?
C92 C91 C96 113.9(5) . . ?
C92 C91 B1 123.7(7) . . ?
C96 C91 B1 122.4(5) . . ?
C93 C92 C91 123.7(7) . . ?
C93 C92 H92A 118.2 . . ?
C91 C92 H92A 118.2 . . ?
C92 C93 C94 120.3(6) . . ?
C92 C93 H93A 119.8 . . ?
C94 C93 H93A 119.8 . . ?
C95 C94 C93 118.9(6) . . ?
C95 C94 H94A 120.5 . . ?
C93 C94 H94A 120.5 . . ?
C94 C95 C96 119.7(7) . . ?
C94 C95 H95A 120.2 . . ?
C96 C95 H95A 120.2 . . ?
C95 C96 C91 123.5(6) . . ?
C95 C96 H96A 118.3 . . ?
C91 C96 H96A 118.3 . . ?
C71 B1 C81 111.0(5) . . ?
C71 B1 C91 109.9(6) . . ?
C81 B1 C91 108.4(4) . . ?
C71 B1 C61A 99.2(10) . . ?
C81 B1 C61A 124.6(10) . . ?
C91 B1 C61A 102.9(9) . . ?
C71 B1 C61 109.4(5) . . ?
C81 B1 C61 107.7(8) . . ?
C91 B1 C61 110.4(5) . . ?
C4S O1S C1S 110.0(7) . . ?
C2S C1S O1S 103.6(8) . . ?
C2S C1S H1SA 111.0 . . ?
O1S C1S H1SA 111.0 . . ?
C2S C1S H1SB 111.0 . . ?
O1S C1S H1SB 111.0 . . ?
H1SA C1S H1SB 109.0 . . ?
C1S C2S C3S 107.1(9) . . ?
C1S C2S H2SA 110.3 . . ?
C3S C2S H2SA 110.3 . . ?
C1S C2S H2SB 110.3 . . ?
C3S C2S H2SB 110.3 . . ?
H2SA C2S H2SB 108.5 . . ?
C4S C3S C2S 105.9(9) . . ?
C4S C3S H3SA 110.6 . . ?
C2S C3S H3SA 110.6 . . ?
C4S C3S H3SB 110.6 . . ?
C2S C3S H3SB 110.6 . . ?
H3SA C3S H3SB 108.7 . . ?
O1S C4S C3S 107.2(9) . . ?
O1S C4S H4SA 110.3 . . ?
C3S C4S H4SA 110.3 . . ?
O1S C4S H4SB 110.3 . . ?
C3S C4S H4SB 110.3 . . ?
H4SA C4S H4SB 108.5 . . ?
C4SA O1SA C1SA 112.7(12) . . ?
C2SA C1SA O1SA 104.6(14) . . ?
C2SA C1SA H1SC 110.8 . . ?
O1SA C1SA H1SC 110.8 . . ?
C2SA C1SA H1SD 110.8 . . ?
O1SA C1SA H1SD 110.8 . . ?
H1SC C1SA H1SD 108.9 . . ?
C1SA C2SA C3SA 108.0(15) . . ?
C1SA C2SA H2SC 110.1 . . ?
C3SA C2SA H2SC 110.1 . . ?
C1SA C2SA H2SD 110.1 . . ?
C3SA C2SA H2SD 110.1 . . ?
H2SC C2SA H2SD 108.4 . . ?
C4SA C3SA C2SA 106.4(15) . . ?
C4SA C3SA H3SC 110.4 . . ?
C2SA C3SA H3SC 110.4 . . ?
C4SA C3SA H3SD 110.4 . . ?
C2SA C3SA H3SD 110.4 . . ?
H3SC C3SA H3SD 108.6 . . ?
O1SA C4SA C3SA 105.3(14) . . ?
O1SA C4SA H4SC 110.7 . . ?
C3SA C4SA H4SC 110.7 . . ?
O1SA C4SA H4SD 110.7 . . ?
C3SA C4SA H4SD 110.7 . . ?
H4SC C4SA H4SD 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 -160.4(4) . . . . ?
Fe1 N1 C1 C2 -33.4(4) . . . . ?
C9 N1 C1 C31 76.2(5) . . . . ?
Fe1 N1 C1 C31 -156.8(4) . . . . ?
C3 N2 C2 C1 -169.3(5) . . . . ?
Fe1 N2 C2 C1 -42.5(5) . . . . ?
C3 N2 C2 C21 70.7(6) . . . . ?
Fe1 N2 C2 C21 -162.5(3) . . . . ?
N1 C1 C2 N2 49.2(6) . . . . ?
C31 C1 C2 N2 168.7(6) . . . . ?
N1 C1 C2 C21 168.6(4) . . . . ?
C31 C1 C2 C21 -71.9(7) . . . . ?
C9 N1 C1A C31A 65.5(9) . . . . ?
Fe1 N1 C1A C31A -167.4(9) . . . . ?
C9 N1 C1A C2A -160.4(4) . . . . ?
Fe1 N1 C1A C2A -33.4(4) . . . . ?
C3 N2 C2A C21A 53.1(8) . . . . ?
Fe1 N2 C2A C21A 180.0(6) . . . . ?
C3 N2 C2A C1A -169.3(5) . . . . ?
Fe1 N2 C2A C1A -42.5(5) . . . . ?
C31A C1A C2A C21A -37.4(12) . . . . ?
N1 C1A C2A C21A -172.9(6) . . . . ?
C31A C1A C2A N2 -175.2(9) . . . . ?
N1 C1A C2A N2 49.2(6) . . . . ?
C2A N2 C3 C4 174.9(5) . . . . ?
C2 N2 C3 C4 174.9(5) . . . . ?
Fe1 N2 C3 C4 49.9(6) . . . . ?
N2 C3 C4 P1 -44.3(7) . . . . ?
C5 P1 C4 C3 -102.8(5) . . . . ?
C7 P1 C4 C3 147.9(4) . . . . ?
Fe1 P1 C4 C3 20.5(5) . . . . ?
C4 P1 C5 C6 -61.2(6) . . . . ?
C7 P1 C5 C6 49.5(7) . . . . ?
Fe1 P1 C5 C6 -174.3(5) . . . . ?
C5 P1 C7 C8 58.1(5) . . . . ?
C4 P1 C7 C8 170.1(4) . . . . ?
Fe1 P1 C7 C8 -75.7(5) . . . . ?
C1A N1 C9 C10 -86.9(6) . . . . ?
C1 N1 C9 C10 -86.9(6) . . . . ?
Fe1 N1 C9 C10 147.7(4) . . . . ?
C1A N1 C9 C14 92.1(5) . . . . ?
C1 N1 C9 C14 92.1(5) . . . . ?
Fe1 N1 C9 C14 -33.3(5) . . . . ?
C14 C9 C10 C11 -0.3(8) . . . . ?
N1 C9 C10 C11 178.7(5) . . . . ?
C9 C10 C11 C12 -0.9(9) . . . . ?
C10 C11 C12 C13 0.9(12) . . . . ?
C11 C12 C13 C14 0.3(12) . . . . ?
C12 C13 C14 C9 -1.5(10) . . . . ?
C12 C13 C14 P2 174.2(6) . . . . ?
C10 C9 C14 C13 1.5(8) . . . . ?
N1 C9 C14 C13 -177.5(5) . . . . ?
C10 C9 C14 P2 -174.7(4) . . . . ?
N1 C9 C14 P2 6.3(6) . . . . ?
C41 P2 C14 C13 77.5(6) . . . . ?
C51A P2 C14 C13 -17.9(11) . . . . ?
C51 P2 C14 C13 -30.9(7) . . . . ?
C41A P2 C14 C13 87.9(8) . . . . ?
Fe1 P2 C14 C13 -156.6(6) . . . . ?
C41 P2 C14 C9 -106.6(4) . . . . ?
C51A P2 C14 C9 158.0(10) . . . . ?
C51 P2 C14 C9 145.0(5) . . . . ?
C41A P2 C14 C9 -96.2(7) . . . . ?
Fe1 P2 C14 C9 19.3(4) . . . . ?
N2 C2 C21 C22 62.0(5) . . . . ?
C1 C2 C21 C22 -55.6(5) . . . . ?
N2 C2 C21 C26 -116.8(4) . . . . ?
C1 C2 C21 C26 125.6(4) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C2 C21 C22 C23 -178.7(5) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C2 C21 C26 C25 178.8(4) . . . . ?
N2 C2A C21A C22A 70.3(7) . . . . ?
C1A C2A C21A C22A -62.3(7) . . . . ?
N2 C2A C21A C26A -105.9(7) . . . . ?
C1A C2A C21A C26A 121.4(7) . . . . ?
C2A C21A C22A C23A -176.7(7) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C2A C21A C26A C25A 175.9(8) . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
N1 C1 C31 C32 69.8(5) . . . . ?
C2 C1 C31 C32 -50.5(6) . . . . ?
N1 C1 C31 C36 -106.4(6) . . . . ?
C2 C1 C31 C36 133.2(5) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C1 C31 C32 C33 -176.2(6) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C1 C31 C36 C35 176.3(6) . . . . ?
N1 C1A C31A C32A 78.5(14) . . . . ?
C2A C1A C31A C32A -52.7(15) . . . . ?
N1 C1A C31A C36A -87.3(12) . . . . ?
C2A C1A C31A C36A 141.5(10) . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
C1A C31A C32A C33A -165.8(19) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
C1A C31A C36A C35A 165.5(18) . . . . ?
C14 P2 C41 C42 -20.8(4) . . . . ?
C51 P2 C41 C42 88.3(3) . . . . ?
Fe1 P2 C41 C42 -131.3(3) . . . . ?
C14 P2 C41 C46 164.9(3) . . . . ?
C51 P2 C41 C46 -86.0(3) . . . . ?
Fe1 P2 C41 C46 54.4(3) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
P2 C41 C42 C43 -174.2(4) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
P2 C41 C46 C45 174.3(4) . . . . ?
C51A P2 C41A C42A 98.1(14) . . . . ?
C14 P2 C41A C42A -13.6(10) . . . . ?
Fe1 P2 C41A C42A -121.2(8) . . . . ?
C51A P2 C41A C46A -84.3(13) . . . . ?
C14 P2 C41A C46A 164.1(6) . . . . ?
Fe1 P2 C41A C46A 56.5(8) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
P2 C41A C42A C43A 177.6(13) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C44A C45A C46A C41A 0.0 . . . . ?
C42A C41A C46A C45A 0.0 . . . . ?
P2 C41A C46A C45A -177.8(12) . . . . ?
C41 P2 C51 C52 -154.8(3) . . . . ?
C14 P2 C51 C52 -45.1(4) . . . . ?
Fe1 P2 C51 C52 64.9(3) . . . . ?
C41 P2 C51 C56 26.7(4) . . . . ?
C14 P2 C51 C56 136.4(3) . . . . ?
Fe1 P2 C51 C56 -113.6(4) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
P2 C51 C52 C53 -178.6(5) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
P2 C51 C56 C55 178.5(5) . . . . ?
C14 P2 C51A C52A -51.3(14) . . . . ?
C41A P2 C51A C52A -164.3(12) . . . . ?
Fe1 P2 C51A C52A 68.0(17) . . . . ?
C14 P2 C51A C56A 136.3(16) . . . . ?
C41A P2 C51A C56A 23.3(19) . . . . ?
Fe1 P2 C51A C56A -104.4(16) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
P2 C51A C52A C53A -173(2) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
P2 C51A C56A C55A 172(2) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
B1 C61 C62 C63 -168.6(5) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
B1 C61 C66 C65 168.0(6) . . . . ?
C65A C61A C62A C63A 0.0 . . . . ?
B1 C61A C62A C63A -179(2) . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C66A 0.0 . . . . ?
C63A C64A C66A C65A 0.0 . . . . ?
C64A C66A C65A C61A 0.0 . . . . ?
C62A C61A C65A C66A 0.0 . . . . ?
B1 C61A C65A C66A 178.9(19) . . . . ?
C76 C71 C72 C73 -2.6(12) . . . . ?
B1 C71 C72 C73 176.0(8) . . . . ?
C71 C72 C73 C74 1.2(14) . . . . ?
C72 C73 C74 C75 1.2(12) . . . . ?
C73 C74 C75 C76 -2.0(10) . . . . ?
C74 C75 C76 C71 0.4(9) . . . . ?
C72 C71 C76 C75 1.8(9) . . . . ?
B1 C71 C76 C75 -176.8(6) . . . . ?
C86 C81 C82 C83 -4.8(8) . . . . ?
B1 C81 C82 C83 173.2(5) . . . . ?
C81 C82 C83 C84 2.9(9) . . . . ?
C82 C83 C84 C85 1.3(9) . . . . ?
C83 C84 C85 C86 -3.1(9) . . . . ?
C84 C85 C86 C81 0.8(10) . . . . ?
C82 C81 C86 C85 3.0(8) . . . . ?
B1 C81 C86 C85 -175.1(5) . . . . ?
C96 C91 C92 C93 1.7(7) . . . . ?
B1 C91 C92 C93 -177.4(5) . . . . ?
C91 C92 C93 C94 0.1(8) . . . . ?
C92 C93 C94 C95 -1.9(8) . . . . ?
C93 C94 C95 C96 1.7(9) . . . . ?
C94 C95 C96 C91 0.3(9) . . . . ?
C92 C91 C96 C95 -2.0(8) . . . . ?
B1 C91 C96 C95 177.2(5) . . . . ?
C72 C71 B1 C81 71.6(9) . . . . ?
C76 C71 B1 C81 -109.9(6) . . . . ?
C72 C71 B1 C91 -48.3(8) . . . . ?
C76 C71 B1 C91 130.2(6) . . . . ?
C72 C71 B1 C61A -155.6(10) . . . . ?
C76 C71 B1 C61A 22.8(11) . . . . ?
C72 C71 B1 C61 -169.7(8) . . . . ?
C76 C71 B1 C61 8.8(10) . . . . ?
C82 C81 B1 C71 168.1(5) . . . . ?
C86 C81 B1 C71 -14.0(8) . . . . ?
C82 C81 B1 C91 -71.1(7) . . . . ?
C86 C81 B1 C91 106.8(6) . . . . ?
C82 C81 B1 C61A 49.9(13) . . . . ?
C86 C81 B1 C61A -132.3(13) . . . . ?
C82 C81 B1 C61 48.4(7) . . . . ?
C86 C81 B1 C61 -133.8(6) . . . . ?
C92 C91 B1 C71 154.4(5) . . . . ?
C96 C91 B1 C71 -24.6(6) . . . . ?
C92 C91 B1 C81 33.0(7) . . . . ?
C96 C91 B1 C81 -146.1(6) . . . . ?
C92 C91 B1 C61A -100.6(11) . . . . ?
C96 C91 B1 C61A 80.3(11) . . . . ?
C92 C91 B1 C61 -84.7(8) . . . . ?
C96 C91 B1 C61 96.2(8) . . . . ?
C62A C61A B1 C71 82.1(16) . . . . ?
C65A C61A B1 C71 -96.7(12) . . . . ?
C62A C61A B1 C81 -154.4(12) . . . . ?
C65A C61A B1 C81 26.8(17) . . . . ?
C62A C61A B1 C91 -31.0(17) . . . . ?
C65A C61A B1 C91 150.2(11) . . . . ?
C62 C61 B1 C71 80.5(6) . . . . ?
C66 C61 B1 C71 -87.8(7) . . . . ?
C62 C61 B1 C81 -158.7(4) . . . . ?
C66 C61 B1 C81 32.9(6) . . . . ?
C62 C61 B1 C91 -40.6(7) . . . . ?
C66 C61 B1 C91 151.1(5) . . . . ?
C4S O1S C1S C2S -25.2(14) . . . . ?
O1S C1S C2S C3S 23.1(11) . . . . ?
C1S C2S C3S C4S -14.2(14) . . . . ?
C1S O1S C4S C3S 16.4(17) . . . . ?
C2S C3S C4S O1S -1.6(16) . . . . ?
C4SA O1SA C1SA C2SA -13(4) . . . . ?
O1SA C1SA C2SA C3SA 3(5) . . . . ?
C1SA C2SA C3SA C4SA 8(5) . . . . ?
C1SA O1SA C4SA C3SA 18(3) . . . . ?
C2SA C3SA C4SA O1SA -15(4) . . . . ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.061

