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

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

data_Fe_PNP_TAD_iPr_Br2
_database_code_depnum_ccdc_archive 'CCDC 1032898'
_audit_update_record             
;
2014-11-05 deposited with the CCDC.
2015-06-15 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C46 H55 Br2 Fe1 N3 O5 P2'
_chemical_formula_weight         1007.6
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ad

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_Int_Tables_number      1

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_cell_length_a                   9.1105(5)
_cell_length_b                   10.3931(6)
_cell_length_c                   24.1374(14)
_cell_angle_alpha                93.0205(19)
_cell_angle_beta                 93.3464(18)
_cell_angle_gamma                91.2982(19)
_cell_volume                     2277.7(2)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.989(3) 1 0 0 0 1 0 0 0 1
2 0.011(3) -1 0 0 0 -1 0 0 0 -1

_cell_formula_units_Z            2

_cell_measurement_reflns_used    9120
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      29.9
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.4691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1036

_exptl_absorpt_coefficient_mu    2.204
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'translucent yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.96
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            55010
_diffrn_reflns_theta_min         0.85
_diffrn_reflns_theta_max         30.2
_diffrn_reflns_theta_full        30.2
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             25848
_reflns_number_gt                19167
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_gt          0.0347
_refine_ls_R_factor_all          0.0553
_refine_ls_wR_factor_ref         0.0379
_refine_ls_goodness_of_fit_ref   0.87
_refine_ls_goodness_of_fit_gt    0.93
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         25848
_refine_ls_number_parameters     1064
_refine_ls_number_restraints     0
_refine_ls_number_constraints    443
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0293
_refine_ls_shift/su_mean         0.0019
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;  12513 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.011(3)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Br -0.2901 2.4595 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2014)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  "Jana2006 (Petříček et al., 2014)"
_computing_molecular_graphics    Mercury
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24680(4) 0.24933(4) 0.956806(15) Uani 0.01200(11) 1 1 d . . .
Br1 Br 0.16793(3) 0.22866(3) 1.047270(12) Uani 0.02620(10) 1 1 d . . .
Br2 Br 0.14730(3) 0.41786(3) 0.904463(13) Uani 0.02395(9) 1 1 d . . .
P1 P 0.27343(8) 0.04978(7) 0.90601(3) Uani 0.0138(2) 1 1 d . . .
P2 P 0.56384(8) 0.53412(6) 1.07118(3) Uani 0.01244(19) 1 1 d . . .
O1 O 0.5572(2) 0.44344(17) 1.12417(7) Uani 0.0145(6) 1 1 d . . .
O2 O 0.4049(2) 0.60488(17) 1.07363(7) Uani 0.0136(5) 1 1 d . . .
O3 O 0.5769(2) 0.66784(18) 1.24802(8) Uani 0.0141(6) 1 1 d . . .
O4 O 0.3657(2) 0.75231(18) 1.21222(7) Uani 0.0148(6) 1 1 d . . .
N1 N 0.4802(2) 0.2438(2) 0.96143(9) Uani 0.0110(6) 1 1 d . . .
N2 N 0.4594(3) 0.0567(2) 0.90370(10) Uani 0.0163(7) 1 1 d . . .
N3 N 0.4904(3) 0.4222(2) 1.02333(9) Uani 0.0158(7) 1 1 d . . .
C1 C 0.5652(3) 0.3335(2) 0.99215(10) Uani 0.0121(7) 1 1 d . . .
C2 C 0.7191(3) 0.3367(3) 0.99174(11) Uani 0.0156(8) 1 1 d . . .
C3 C 0.7838(3) 0.2440(3) 0.95875(11) Uani 0.0161(8) 1 1 d . . .
C4 C 0.6997(3) 0.1501(3) 0.92778(11) Uani 0.0151(8) 1 1 d . . .
C5 C 0.5475(3) 0.1518(2) 0.93125(11) Uani 0.0125(7) 1 1 d . . .
C6 C 0.2365(4) -0.0932(3) 0.94503(12) Uani 0.0233(9) 1 1 d . . .
C7 C 0.2957(5) -0.2169(3) 0.91952(14) Uani 0.0364(12) 1 1 d . . .
C8 C 0.0721(4) -0.1063(4) 0.95809(16) Uani 0.0409(13) 1 1 d . . .
C9 C 0.2137(3) 0.0181(3) 0.83248(12) Uani 0.0194(9) 1 1 d . . .
C10 C 0.2735(4) 0.1229(3) 0.79773(13) Uani 0.0301(11) 1 1 d . . .
C11 C 0.0449(4) 0.0092(4) 0.82555(13) Uani 0.0329(11) 1 1 d . . .
C12 C 0.6053(3) 0.4825(2) 1.18076(10) Uani 0.0128(7) 1 1 d . . .
C13 C 0.5641(3) 0.6262(2) 1.19080(11) Uani 0.0120(7) 1 1 d . . .
C14 C 0.4059(3) 0.6584(2) 1.17188(11) Uani 0.0120(7) 1 1 d . . .
C15 C 0.3822(3) 0.7114(2) 1.11263(11) Uani 0.0126(7) 1 1 d . . .
C16 C 0.7717(3) 0.4650(3) 1.18875(11) Uani 0.0148(8) 1 1 d . . .
C17 C 0.8595(3) 0.5489(3) 1.22409(12) Uani 0.0214(9) 1 1 d . . .
C18 C 1.0083(3) 0.5258(3) 1.23384(15) Uani 0.0292(11) 1 1 d . . .
C19 C 1.0696(4) 0.4207(3) 1.20750(14) Uani 0.0280(10) 1 1 d . . .
C20 C 0.9833(4) 0.3372(3) 1.17225(14) Uani 0.0267(10) 1 1 d . . .
C21 C 0.8351(3) 0.3600(3) 1.16277(12) Uani 0.0191(9) 1 1 d . . .
C22 C 0.5277(3) 0.3868(2) 1.21616(11) Uani 0.0131(7) 1 1 d . . .
C23 C 0.4290(3) 0.2931(3) 1.19199(12) Uani 0.0155(8) 1 1 d . . .
C24 C 0.3642(3) 0.2029(3) 1.22463(12) Uani 0.0199(9) 1 1 d . . .
C25 C 0.3949(3) 0.2072(3) 1.28118(12) Uani 0.0195(9) 1 1 d . . .
C26 C 0.4925(3) 0.3003(3) 1.30555(12) Uani 0.0210(9) 1 1 d . . .
C27 C 0.5612(3) 0.3874(3) 1.27382(11) Uani 0.0181(8) 1 1 d . . .
C28 C 0.4831(3) 0.8264(3) 1.10029(11) Uani 0.0132(8) 1 1 d . . .
C29 C 0.5239(3) 0.9256(3) 1.13930(12) Uani 0.0173(8) 1 1 d . . .
C30 C 0.6092(3) 1.0294(3) 1.12491(12) Uani 0.0202(9) 1 1 d . . .
C31 C 0.6544(3) 1.0370(3) 1.07119(12) Uani 0.0203(9) 1 1 d . . .
C32 C 0.6135(3) 0.9386(3) 1.03212(12) Uani 0.0190(9) 1 1 d . . .
C33 C 0.5280(3) 0.8351(3) 1.04618(11) Uani 0.0161(8) 1 1 d . . .
C34 C 0.2196(3) 0.7413(3) 1.10391(11) Uani 0.0152(8) 1 1 d . . .
C35 C 0.1186(3) 0.6393(3) 1.09479(12) Uani 0.0206(9) 1 1 d . . .
C36 C -0.0308(3) 0.6616(3) 1.09024(13) Uani 0.0260(10) 1 1 d . . .
C37 C -0.0808(4) 0.7867(3) 1.09553(15) Uani 0.0315(11) 1 1 d . . .
C38 C 0.0195(4) 0.8885(3) 1.10527(15) Uani 0.0320(11) 1 1 d . . .
C39 C 0.1688(3) 0.8661(3) 1.10886(14) Uani 0.0254(10) 1 1 d . . .
C40 C 0.4454(3) 0.7314(3) 1.26321(11) Uani 0.0143(8) 1 1 d . . .
C41 C 0.4859(4) 0.8615(3) 1.29236(12) Uani 0.0240(10) 1 1 d . . .
C42 C 0.3579(3) 0.6467(3) 1.29936(12) Uani 0.0206(9) 1 1 d . . .
Fe2 Fe 0.70356(4) 0.72010(4) 0.741373(15) Uani 0.01187(11) 1 1 d . . .
Br3 Br 0.64318(3) 0.90456(3) 0.797578(13) Uani 0.02355(9) 1 1 d . . .
Br4 Br 0.57514(3) 0.69052(3) 0.653198(12) Uani 0.02211(9) 1 1 d . . .
P3 P 0.74492(8) 0.53449(7) 0.79369(3) Uani 0.0135(2) 1 1 d . . .
P4 P 0.98668(8) 0.94329(7) 0.61571(3) Uani 0.01226(19) 1 1 d . . .
O5 O 0.8534(2) 1.04491(17) 0.62279(7) Uani 0.0139(6) 1 1 d . . .
O6 O 0.9127(2) 0.84475(17) 0.56619(8) Uani 0.0146(6) 1 1 d . . .
O7 O 0.8282(2) 1.21537(18) 0.49361(8) Uani 0.0157(6) 1 1 d . . .
O8 O 0.7841(2) 1.02170(18) 0.44668(8) Uani 0.0168(6) 1 1 d . . .
N4 N 0.9360(2) 0.7079(2) 0.73582(9) Uani 0.0108(6) 1 1 d . . .
N5 N 0.9321(2) 0.5483(2) 0.80005(9) Uani 0.0152(7) 1 1 d . . .
N6 N 0.9295(3) 0.8533(2) 0.66734(9) Uani 0.0153(7) 1 1 d . . .
C47 C 1.0116(3) 0.6341(2) 0.77164(11) Uani 0.0134(8) 1 1 d . . .
C46 C 1.1650(3) 0.6418(3) 0.77986(11) Uani 0.0138(8) 1 1 d . . .
C45 C 1.2400(3) 0.7265(3) 0.74844(11) Uani 0.0146(8) 1 1 d . . .
C44 C 1.1664(3) 0.7975(2) 0.70962(11) Uani 0.0145(8) 1 1 d . . .
C43 C 1.0139(3) 0.7861(2) 0.70415(11) Uani 0.0126(7) 1 1 d . . .
C48 C 0.6969(3) 0.5188(3) 0.86594(11) Uani 0.0175(8) 1 1 d . . .
C49 C 0.7623(4) 0.6319(3) 0.90320(13) Uani 0.0283(10) 1 1 d . . .
C50 C 0.5309(3) 0.5104(3) 0.86900(13) Uani 0.0289(11) 1 1 d . . .
C51 C 0.7058(3) 0.3796(3) 0.75442(12) Uani 0.0206(9) 1 1 d . . .
C52 C 0.7664(4) 0.2644(3) 0.78363(14) Uani 0.0312(11) 1 1 d . . .
C53 C 0.5444(4) 0.3620(3) 0.73503(13) Uani 0.0301(11) 1 1 d . . .
C54 C 0.8330(3) 1.1564(2) 0.59080(11) Uani 0.0121(7) 1 1 d . . .
C55 C 0.8763(3) 1.1214(2) 0.53036(10) Uani 0.0132(8) 1 1 d . . .
C56 C 0.8117(3) 0.9931(3) 0.50350(11) Uani 0.0137(8) 1 1 d . . .
C57 C 0.9099(3) 0.8737(3) 0.50786(11) Uani 0.0145(8) 1 1 d . . .
C58 C 0.9363(3) 1.2662(3) 0.61586(11) Uani 0.0146(8) 1 1 d . . .
C59 C 0.9664(3) 1.3742(3) 0.58587(12) Uani 0.0193(9) 1 1 d . . .
C60 C 1.0649(4) 1.4703(3) 0.60823(13) Uani 0.0237(9) 1 1 d . . .
C61 C 1.1362(4) 1.4602(3) 0.65995(13) Uani 0.0238(9) 1 1 d . . .
C62 C 1.1043(4) 1.3542(3) 0.69044(12) Uani 0.0221(9) 1 1 d . . .
C63 C 1.0045(3) 1.2594(3) 0.66866(12) Uani 0.0178(8) 1 1 d . . .
C64 C 0.6695(3) 1.1858(3) 0.59340(11) Uani 0.0149(8) 1 1 d . . .
C65 C 0.5677(3) 1.0865(3) 0.60005(12) Uani 0.0203(9) 1 1 d . . .
C66 C 0.4174(3) 1.1097(3) 0.59830(12) Uani 0.0242(10) 1 1 d . . .
C67 C 0.3679(3) 1.2326(3) 0.59148(12) Uani 0.0245(10) 1 1 d . . .
C68 C 0.4687(4) 1.3330(3) 0.58675(12) Uani 0.0230(9) 1 1 d . . .
C69 C 0.6179(3) 1.3105(3) 0.58719(11) Uani 0.0173(8) 1 1 d . . .
C70 C 1.0668(3) 0.8843(3) 0.48948(12) Uani 0.0166(8) 1 1 d . . .
C71 C 1.1086(3) 0.9626(3) 0.44769(12) Uani 0.0222(9) 1 1 d . . .
C72 C 1.2504(4) 0.9601(3) 0.42974(14) Uani 0.0292(11) 1 1 d . . .
C73 C 1.3542(4) 0.8797(3) 0.45278(14) Uani 0.0263(10) 1 1 d . . .
C74 C 1.3149(4) 0.8027(3) 0.49516(14) Uani 0.0259(10) 1 1 d . . .
C75 C 1.1722(3) 0.8047(3) 0.51263(13) Uani 0.0225(9) 1 1 d . . .
C76 C 0.8263(3) 0.7591(3) 0.47613(11) Uani 0.0155(8) 1 1 d . . .
C77 C 0.7409(3) 0.6738(3) 0.50433(13) Uani 0.0218(9) 1 1 d . . .
C78 C 0.6605(4) 0.5752(3) 0.47485(13) Uani 0.0259(10) 1 1 d . . .
C79 C 0.6620(4) 0.5616(3) 0.41749(13) Uani 0.0246(10) 1 1 d . . .
C80 C 0.7459(4) 0.6472(3) 0.38943(13) Uani 0.0267(10) 1 1 d . . .
C81 C 0.8280(4) 0.7444(3) 0.41874(12) Uani 0.0243(10) 1 1 d . . .
C82 C 0.7480(3) 1.1541(3) 0.44574(11) Uani 0.0152(8) 1 1 d . . .
C83 C 0.8048(3) 1.2097(3) 0.39450(11) Uani 0.0204(9) 1 1 d . . .
C84 C 0.5841(3) 1.1723(3) 0.45044(12) Uani 0.0202(9) 1 1 d . . .
O9 O 0.1780(3) 0.2778(2) 0.39666(9) Uani 0.0292(8) 1 1 d . . .
C85 C 0.1995(4) 0.3090(3) 0.45533(13) Uani 0.0315(11) 1 1 d . . .
C86 C 0.2217(7) 0.4500(4) 0.46059(19) Uani 0.078(2) 1 1 d . . .
C87 C 0.1397(6) 0.4984(4) 0.4139(2) Uani 0.0648(19) 1 1 d . . .
C88 C 0.1397(4) 0.3923(3) 0.36819(14) Uani 0.0304(11) 1 1 d . . .
O10 O 0.1211(3) 0.9872(3) 0.26876(15) Uani 0.0633(13) 1 1 d . . .
C89 C 0.0227(4) 1.0873(4) 0.28049(18) Uani 0.0478(15) 1 1 d . . .
C90 C -0.1220(5) 1.0466(4) 0.2508(2) Uani 0.0566(17) 1 1 d . . .
C91 C -0.1204(5) 0.9074(5) 0.2524(3) Uani 0.100(3) 1 1 d . . .
C92 C 0.0384(4) 0.8722(4) 0.2631(2) Uani 0.0606(19) 1 1 d . . .
H1c2 H 0.777416 0.401091 1.013591 Uiso 0.0187 1 1 d . . .
H1c3 H 0.888925 0.244611 0.957263 Uiso 0.0193 1 1 d . . .
H1c4 H 0.744745 0.086033 0.904708 Uiso 0.0181 1 1 d . . .
H1c6 H 0.291746 -0.079048 0.980001 Uiso 0.028 1 1 d . . .
H1c7 H 0.396624 -0.203059 0.911466 Uiso 0.0437 1 1 d . . .
H2c7 H 0.289065 -0.283944 0.945193 Uiso 0.0437 1 1 d . . .
H3c7 H 0.238801 -0.241798 0.885768 Uiso 0.0437 1 1 d . . .
H1c8 H 0.060816 -0.170942 0.984591 Uiso 0.0491 1 1 d . . .
H2c8 H 0.039601 -0.025215 0.97321 Uiso 0.0491 1 1 d . . .
H3c8 H 0.014115 -0.13071 0.924528 Uiso 0.0491 1 1 d . . .
H1c9 H 0.251864 -0.062882 0.819728 Uiso 0.0233 1 1 d . . .
H1c10 H 0.243077 0.104394 0.759332 Uiso 0.0361 1 1 d . . .
H2c10 H 0.236338 0.204625 0.809922 Uiso 0.0361 1 1 d . . .
H3c10 H 0.37902 0.12585 0.801976 Uiso 0.0361 1 1 d . . .
H1c11 H 0.010201 -0.067387 0.841691 Uiso 0.0394 1 1 d . . .
H2c11 H 0.004507 0.083428 0.843884 Uiso 0.0394 1 1 d . . .
H3c11 H 0.014488 0.006169 0.786727 Uiso 0.0394 1 1 d . . .
H1c13 H 0.632989 0.66907 1.168923 Uiso 0.0144 1 1 d . . .
H1c14 H 0.347312 0.580119 1.16889 Uiso 0.0144 1 1 d . . .
H1c17 H 0.817217 0.622979 1.241776 Uiso 0.0256 1 1 d . . .
H1c18 H 1.068197 0.582765 1.258832 Uiso 0.0351 1 1 d . . .
H1c19 H 1.172711 0.4056 1.213691 Uiso 0.0336 1 1 d . . .
H1c20 H 1.025945 0.263519 1.15439 Uiso 0.032 1 1 d . . .
H1c21 H 0.775663 0.302479 1.137888 Uiso 0.0229 1 1 d . . .
H1c23 H 0.405288 0.29038 1.152655 Uiso 0.0186 1 1 d . . .
H1c24 H 0.297873 0.137517 1.207448 Uiso 0.0239 1 1 d . . .
H1c25 H 0.348988 0.146036 1.303556 Uiso 0.0234 1 1 d . . .
H1c26 H 0.512636 0.304375 1.345094 Uiso 0.0252 1 1 d . . .
H1c27 H 0.63234 0.448651 1.291139 Uiso 0.0217 1 1 d . . .
H1c29 H 0.492779 0.922206 1.176531 Uiso 0.0207 1 1 d . . .
H1c30 H 0.637299 1.096886 1.152423 Uiso 0.0242 1 1 d . . .
H1c31 H 0.71309 1.109283 1.061334 Uiso 0.0243 1 1 d . . .
H1c32 H 0.644801 0.942203 0.994928 Uiso 0.0229 1 1 d . . .
H1c33 H 0.498997 0.768368 1.018428 Uiso 0.0194 1 1 d . . .
H1c35 H 0.152495 0.552596 1.091611 Uiso 0.0247 1 1 d . . .
H1c36 H -0.099911 0.590627 1.083424 Uiso 0.0312 1 1 d . . .
H1c37 H -0.184299 0.802404 1.092438 Uiso 0.0378 1 1 d . . .
H1c38 H -0.014602 0.974962 1.109549 Uiso 0.0384 1 1 d . . .
H1c39 H 0.237807 0.937425 1.114813 Uiso 0.0305 1 1 d . . .
H1c41 H 0.543298 0.849112 1.326198 Uiso 0.0288 1 1 d . . .
H2c41 H 0.542084 0.911933 1.268539 Uiso 0.0288 1 1 d . . .
H3c41 H 0.397812 0.905668 1.300762 Uiso 0.0288 1 1 d . . .
H1c42 H 0.417964 0.626952 1.331664 Uiso 0.0247 1 1 d . . .
H2c42 H 0.272551 0.691303 1.310627 Uiso 0.0247 1 1 d . . .
H3c42 H 0.32781 0.568164 1.278648 Uiso 0.0247 1 1 d . . .
H1c46 H 1.216298 0.590345 0.806233 Uiso 0.0166 1 1 d . . .
H1c45 H 1.345049 0.73587 0.753854 Uiso 0.0176 1 1 d . . .
H1c44 H 1.219123 0.853473 0.686876 Uiso 0.0174 1 1 d . . .
H1c48 H 0.737725 0.440936 0.879073 Uiso 0.021 1 1 d . . .
H1c49 H 0.867655 0.630184 0.903896 Uiso 0.034 1 1 d . . .
H2c49 H 0.729479 0.711484 0.888857 Uiso 0.034 1 1 d . . .
H3c49 H 0.730684 0.625141 0.940205 Uiso 0.034 1 1 d . . .
H1c50 H 0.493406 0.432348 0.849652 Uiso 0.0346 1 1 d . . .
H2c50 H 0.506804 0.510342 0.907186 Uiso 0.0346 1 1 d . . .
H3c50 H 0.487593 0.583165 0.85208 Uiso 0.0346 1 1 d . . .
H1c51 H 0.759269 0.383377 0.721395 Uiso 0.0247 1 1 d . . .
H1c52 H 0.867056 0.282328 0.796259 Uiso 0.0375 1 1 d . . .
H2c52 H 0.709474 0.248197 0.814865 Uiso 0.0375 1 1 d . . .
H3c52 H 0.761078 0.190036 0.758205 Uiso 0.0375 1 1 d . . .
H1c53 H 0.515247 0.43277 0.713199 Uiso 0.0361 1 1 d . . .
H2c53 H 0.530226 0.28277 0.712891 Uiso 0.0361 1 1 d . . .
H3c53 H 0.485739 0.359525 0.766751 Uiso 0.0361 1 1 d . . .
H1c55 H 0.981307 1.11581 0.535096 Uiso 0.0158 1 1 d . . .
H1c56 H 0.727369 0.967298 0.522676 Uiso 0.0164 1 1 d . . .
H1c59 H 0.918853 1.382227 0.549699 Uiso 0.0231 1 1 d . . .
H1c60 H 1.083606 1.544536 0.587442 Uiso 0.0285 1 1 d . . .
H1c61 H 1.206461 1.525319 0.674567 Uiso 0.0285 1 1 d . . .
H1c62 H 1.151538 1.34669 0.726687 Uiso 0.0265 1 1 d . . .
H1c63 H 0.9821 1.187618 0.690451 Uiso 0.0213 1 1 d . . .
H1c65 H 0.601407 1.001142 0.605902 Uiso 0.0243 1 1 d . . .
H1c66 H 0.348255 1.039966 0.601842 Uiso 0.029 1 1 d . . .
H1c67 H 0.264407 1.248619 0.59001 Uiso 0.0294 1 1 d . . .
H1c68 H 0.434523 1.418985 0.583131 Uiso 0.0276 1 1 d . . .
H1c69 H 0.686317 1.380606 0.583232 Uiso 0.0208 1 1 d . . .
H1c71 H 1.03851 1.018861 0.431149 Uiso 0.0267 1 1 d . . .
H1c72 H 1.27717 1.014854 0.400931 Uiso 0.035 1 1 d . . .
H1c73 H 1.451643 0.877295 0.439647 Uiso 0.0315 1 1 d . . .
H1c74 H 1.386119 0.748312 0.51233 Uiso 0.0311 1 1 d . . .
H1c75 H 1.145548 0.749769 0.541376 Uiso 0.027 1 1 d . . .
H1c77 H 0.73777 0.683468 0.544012 Uiso 0.0261 1 1 d . . .
H1c78 H 0.603175 0.515696 0.494386 Uiso 0.0311 1 1 d . . .
H1c79 H 0.605459 0.493452 0.397285 Uiso 0.0295 1 1 d . . .
H1c80 H 0.746798 0.638956 0.349653 Uiso 0.0321 1 1 d . . .
H1c81 H 0.887013 0.802442 0.399135 Uiso 0.0291 1 1 d . . .
H1c83 H 0.778142 1.298358 0.393234 Uiso 0.0244 1 1 d . . .
H2c83 H 0.909898 1.203971 0.395552 Uiso 0.0244 1 1 d . . .
H3c83 H 0.76243 1.162125 0.362052 Uiso 0.0244 1 1 d . . .
H1c84 H 0.56469 1.26265 0.454093 Uiso 0.0242 1 1 d . . .
H2c84 H 0.531408 1.134797 0.417682 Uiso 0.0242 1 1 d . . .
H3c84 H 0.552506 1.130914 0.482491 Uiso 0.0242 1 1 d . . .
H1c85 H 0.286328 0.268418 0.469641 Uiso 0.0377 1 1 d . . .
H2c85 H 0.112445 0.285197 0.473355 Uiso 0.0377 1 1 d . . .
H1c86 H 0.32424 0.471341 0.458352 Uiso 0.0933 1 1 d . . .
H2c86 H 0.182528 0.483025 0.494405 Uiso 0.0933 1 1 d . . .
H1c87 H 0.040563 0.513444 0.423561 Uiso 0.0777 1 1 d . . .
H2c87 H 0.188886 0.574143 0.402232 Uiso 0.0777 1 1 d . . .
H1c88 H 0.042615 0.38113 0.35064 Uiso 0.0364 1 1 d . . .
H2c88 H 0.214022 0.411607 0.343045 Uiso 0.0364 1 1 d . . .
H1c89 H 0.058065 1.16573 0.265988 Uiso 0.0574 1 1 d . . .
H2c89 H 0.011146 1.09543 0.319777 Uiso 0.0574 1 1 d . . .
H1c90 H -0.200982 1.079041 0.271695 Uiso 0.0679 1 1 d . . .
H2c90 H -0.122435 1.070561 0.212925 Uiso 0.0679 1 1 d . . .
H1c91 H -0.157041 0.869196 0.217016 Uiso 0.1199 1 1 d . . .
H2c91 H -0.176791 0.880444 0.282258 Uiso 0.1199 1 1 d . . .
H1c92 H 0.048631 0.828044 0.297038 Uiso 0.0728 1 1 d . . .
H2c92 H 0.069513 0.820522 0.232036 Uiso 0.0728 1 1 d . . .
H1n2 H 0.501221 -0.003017 0.884045 Uiso 0.0196 1 1 d . . .
H1n3 H 0.39515 0.420635 1.01784 Uiso 0.019 1 1 d . . .
H1n5 H 0.979463 0.498521 0.822387 Uiso 0.0182 1 1 d . . .
H1n6 H 0.835064 0.849232 0.670884 Uiso 0.0184 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 Fe 0.0113(2) 0.01196(18) 0.01274(18) -0.00086(14) -0.00046(15) 0.00217(14)
Br1 Br 0.02749(18) 0.03509(18) 0.01614(14) -0.00936(14) 0.00574(12) 0.00175(12)
Br2 Br 0.02105(16) 0.02108(15) 0.03022(17) 0.00159(12) -0.00462(13) 0.01246(12)
P1 P 0.0152(4) 0.0116(3) 0.0141(3) -0.0023(3) -0.0021(3) 0.0009(3)
P2 P 0.0123(4) 0.0116(3) 0.0132(3) -0.0015(3) -0.0009(3) 0.0014(2)
O1 O 0.0200(11) 0.0102(9) 0.0129(9) -0.0012(8) -0.0013(8) -0.0006(7)
O2 O 0.0140(10) 0.0134(9) 0.0128(9) -0.0021(7) -0.0018(7) -0.0002(7)
O3 O 0.0123(10) 0.0144(9) 0.0153(9) 0.0005(7) 0.0000(8) -0.0011(7)
O4 O 0.0140(10) 0.0170(10) 0.0140(9) 0.0046(8) 0.0012(8) 0.0023(7)
N1 N 0.0107(11) 0.0121(10) 0.0103(10) -0.0016(8) -0.0005(8) 0.0025(8)
N2 N 0.0155(13) 0.0147(11) 0.0182(12) 0.0014(9) 0.0005(9) -0.0035(9)
N3 N 0.0096(12) 0.0220(12) 0.0153(11) -0.0012(9) -0.0012(9) -0.0017(9)
C1 C 0.0142(14) 0.0137(12) 0.0084(11) -0.0037(10) -0.0010(10) 0.0029(9)
C2 C 0.0138(14) 0.0173(13) 0.0155(13) -0.0043(11) -0.0014(11) 0.0032(10)
C3 C 0.0125(14) 0.0175(14) 0.0189(14) -0.0013(11) 0.0024(11) 0.0061(11)
C4 C 0.0157(14) 0.0160(13) 0.0142(13) 0.0030(11) 0.0030(11) 0.0040(10)
C5 C 0.0148(14) 0.0111(12) 0.0115(12) 0.0019(10) -0.0010(10) 0.0019(9)
C6 C 0.0319(18) 0.0179(14) 0.0195(15) -0.0079(13) -0.0066(13) 0.0068(11)
C7 C 0.068(3) 0.0129(15) 0.0267(17) -0.0007(16) -0.0122(18) 0.0024(12)
C8 C 0.035(2) 0.043(2) 0.045(2) -0.0278(17) -0.0068(17) 0.0221(17)
C9 C 0.0221(16) 0.0160(14) 0.0197(14) 0.0021(12) -0.0035(12) 0.0000(11)
C10 C 0.042(2) 0.0289(17) 0.0191(15) -0.0005(15) -0.0013(15) 0.0073(13)
C11 C 0.029(2) 0.047(2) 0.0217(16) -0.0008(16) -0.0095(14) -0.0005(15)
C12 C 0.0174(14) 0.0109(12) 0.0094(12) -0.0028(10) -0.0012(10) -0.0008(9)
C13 C 0.0127(14) 0.0098(12) 0.0136(12) 0.0003(10) 0.0009(10) 0.0014(9)
C14 C 0.0083(13) 0.0125(12) 0.0152(13) -0.0003(10) 0.0000(10) 0.0020(10)
C15 C 0.0121(14) 0.0112(12) 0.0146(13) -0.0013(10) -0.0014(10) 0.0031(10)
C16 C 0.0162(15) 0.0130(13) 0.0157(13) 0.0001(10) 0.0020(11) 0.0053(10)
C17 C 0.0181(16) 0.0204(15) 0.0254(16) 0.0065(12) -0.0006(12) -0.0011(12)
C18 C 0.0158(17) 0.0266(17) 0.045(2) 0.0017(13) -0.0040(14) 0.0023(15)
C19 C 0.0147(16) 0.0282(17) 0.043(2) 0.0055(13) 0.0045(14) 0.0125(14)
C20 C 0.0257(18) 0.0216(16) 0.0355(18) 0.0086(13) 0.0143(14) 0.0105(13)
C21 C 0.0213(16) 0.0154(14) 0.0217(15) 0.0044(11) 0.0063(12) 0.0040(11)
C22 C 0.0154(14) 0.0083(12) 0.0155(13) 0.0013(10) -0.0005(10) 0.0004(9)
C23 C 0.0149(15) 0.0139(13) 0.0177(13) 0.0020(10) 0.0005(11) -0.0004(10)
C24 C 0.0197(16) 0.0135(13) 0.0264(15) -0.0011(11) 0.0029(12) -0.0011(11)
C25 C 0.0182(15) 0.0142(13) 0.0271(16) -0.0009(11) 0.0043(12) 0.0074(11)
C26 C 0.0265(17) 0.0181(14) 0.0187(15) 0.0002(12) 0.0003(12) 0.0053(11)
C27 C 0.0261(17) 0.0116(13) 0.0161(13) -0.0025(11) -0.0040(12) 0.0023(10)
C28 C 0.0095(13) 0.0138(13) 0.0165(13) 0.0019(10) -0.0001(10) 0.0033(10)
C29 C 0.0189(15) 0.0115(13) 0.0216(15) -0.0016(11) 0.0015(12) 0.0031(10)
C30 C 0.0208(16) 0.0125(13) 0.0269(15) -0.0022(11) -0.0021(12) 0.0037(11)
C31 C 0.0173(15) 0.0167(14) 0.0277(16) -0.0014(11) 0.0012(12) 0.0109(11)
C32 C 0.0189(16) 0.0199(15) 0.0194(14) 0.0032(12) 0.0009(12) 0.0104(11)
C33 C 0.0161(15) 0.0164(13) 0.0163(13) 0.0017(11) -0.0004(11) 0.0047(10)
C34 C 0.0098(14) 0.0205(14) 0.0159(13) -0.0006(11) -0.0007(10) 0.0085(11)
C35 C 0.0149(15) 0.0205(15) 0.0265(16) -0.0024(12) -0.0029(12) 0.0072(12)
C36 C 0.0137(16) 0.0301(17) 0.0345(18) -0.0075(13) -0.0039(13) 0.0134(14)
C37 C 0.0150(17) 0.041(2) 0.040(2) 0.0012(14) -0.0007(14) 0.0205(16)
C38 C 0.0213(18) 0.0252(17) 0.051(2) 0.0087(14) 0.0033(16) 0.0117(15)
C39 C 0.0165(16) 0.0219(16) 0.0385(19) 0.0021(12) 0.0023(14) 0.0072(13)
C40 C 0.0149(14) 0.0144(13) 0.0137(13) 0.0008(10) 0.0013(11) 0.0017(10)
C41 C 0.0343(19) 0.0177(15) 0.0194(15) 0.0032(13) 0.0023(13) -0.0052(11)
C42 C 0.0149(15) 0.0274(16) 0.0205(15) 0.0015(12) 0.0032(12) 0.0087(12)
Fe2 Fe 0.0118(2) 0.01168(18) 0.01246(18) -0.00054(14) 0.00140(15) 0.00318(14)
Br3 Br 0.02558(17) 0.01703(15) 0.02826(17) 0.00127(12) 0.00801(13) -0.00394(12)
Br4 Br 0.02026(16) 0.03002(16) 0.01567(14) -0.00643(12) -0.00274(11)
0.00491(11)
P3 P 0.0148(4) 0.0129(3) 0.0132(3) -0.0017(3) 0.0020(3) 0.0052(3)
P4 P 0.0136(4) 0.0115(3) 0.0120(3) -0.0016(3) 0.0016(3) 0.0040(2)
O5 O 0.0181(10) 0.0123(9) 0.0123(9) 0.0002(8) 0.0046(8) 0.0058(7)
O6 O 0.0193(11) 0.0110(9) 0.0138(9) -0.0026(8) 0.0019(8) 0.0043(7)
O7 O 0.0211(11) 0.0122(9) 0.0139(9) -0.0027(8) -0.0019(8) 0.0046(7)
O8 O 0.0235(11) 0.0152(10) 0.0117(9) -0.0011(8) 0.0011(8) 0.0017(7)
N4 N 0.0131(12) 0.0102(10) 0.0096(10) -0.0014(8) 0.0032(8) 0.0032(8)
N5 N 0.0117(12) 0.0155(11) 0.0190(12) -0.0006(9) -0.0001(9) 0.0090(9)
N6 N 0.0106(12) 0.0172(11) 0.0190(12) -0.0006(9) 0.0019(9) 0.0086(9)
C47 C 0.0176(15) 0.0102(12) 0.0126(12) 0.0011(10) 0.0020(10) 0.0022(9)
C46 C 0.0145(14) 0.0123(12) 0.0145(13) 0.0004(10) -0.0017(11) 0.0016(10)
C45 C 0.0119(14) 0.0169(13) 0.0145(13) -0.0032(11) -0.0007(11) -0.0019(10)
C44 C 0.0166(14) 0.0121(12) 0.0151(13) -0.0046(10) 0.0049(11) 0.0009(10)
C43 C 0.0155(14) 0.0090(12) 0.0135(13) -0.0016(10) 0.0030(10) 0.0019(9)
C48 C 0.0220(16) 0.0170(14) 0.0139(13) -0.0036(11) -0.0002(11) 0.0068(10)
C49 C 0.0330(19) 0.0330(18) 0.0189(15) -0.0046(15) 0.0013(14) 0.0033(13)
C50 C 0.0242(18) 0.039(2) 0.0245(17) -0.0024(14) 0.0100(14) 0.0063(14)
C51 C 0.0288(17) 0.0166(14) 0.0168(14) -0.0057(12) 0.0063(12) 0.0023(11)
C52 C 0.050(2) 0.0128(14) 0.0312(18) -0.0028(14) 0.0025(16) 0.0046(12)
C53 C 0.034(2) 0.0301(18) 0.0254(17) -0.0160(15) 0.0029(14) -0.0027(14)
C54 C 0.0130(14) 0.0121(12) 0.0120(12) -0.0008(10) 0.0031(10) 0.0057(9)
C55 C 0.0146(14) 0.0145(13) 0.0112(12) 0.0017(10) 0.0010(10) 0.0057(10)
C56 C 0.0131(14) 0.0158(13) 0.0126(12) -0.0026(10) 0.0021(10) 0.0053(10)
C57 C 0.0166(14) 0.0125(13) 0.0146(13) -0.0016(10) 0.0019(11) 0.0034(10)
C58 C 0.0149(14) 0.0134(13) 0.0158(13) 0.0020(10) 0.0028(11) 0.0021(10)
C59 C 0.0247(17) 0.0148(14) 0.0186(14) -0.0017(12) 0.0029(12) 0.0024(11)
C60 C 0.0324(19) 0.0142(14) 0.0244(16) -0.0070(12) 0.0052(13) -0.0006(11)
C61 C 0.0257(17) 0.0161(14) 0.0288(16) -0.0065(12) 0.0061(13) -0.0082(12)
C62 C 0.0288(18) 0.0200(15) 0.0168(14) 0.0011(13) -0.0012(12) -0.0030(11)
C63 C 0.0204(16) 0.0141(13) 0.0189(14) 0.0033(11) 0.0010(12) 0.0015(10)
C64 C 0.0166(15) 0.0179(14) 0.0106(12) 0.0001(11) 0.0022(11) 0.0040(10)
C65 C 0.0203(16) 0.0194(15) 0.0214(15) -0.0026(12) 0.0049(12) 0.0001(11)
C66 C 0.0248(17) 0.0277(17) 0.0201(15) -0.0054(13) 0.0050(13) -0.0001(12)
C67 C 0.0159(16) 0.0373(19) 0.0203(15) 0.0074(13) 0.0034(12) -0.0032(13)
C68 C 0.0297(18) 0.0220(15) 0.0176(14) 0.0080(13) 0.0018(13) 0.0002(11)
C69 C 0.0204(16) 0.0164(14) 0.0156(13) 0.0009(11) 0.0017(11) 0.0032(10)
C70 C 0.0212(15) 0.0092(12) 0.0193(14) -0.0018(11) 0.0039(11) -0.0014(10)
C71 C 0.0248(17) 0.0184(14) 0.0244(15) -0.0024(12) 0.0064(13) 0.0043(11)
C72 C 0.0277(19) 0.0287(18) 0.0325(18) -0.0021(14) 0.0123(15) 0.0051(14)
C73 C 0.0220(17) 0.0216(16) 0.0361(18) -0.0033(13) 0.0151(14) -0.0021(13)
C74 C 0.0216(17) 0.0199(15) 0.0366(18) 0.0054(13) 0.0044(14) 0.0009(13)
C75 C 0.0245(17) 0.0173(14) 0.0267(16) 0.0035(12) 0.0064(13) 0.0047(12)
C76 C 0.0163(15) 0.0142(13) 0.0159(13) 0.0011(11) 0.0012(11) 0.0002(10)
C77 C 0.0289(18) 0.0172(14) 0.0193(15) -0.0044(12) 0.0024(13) 0.0027(11)
C78 C 0.0298(18) 0.0201(15) 0.0274(17) -0.0103(13) 0.0015(14) 0.0024(12)
C79 C 0.0280(18) 0.0168(15) 0.0275(16) -0.0044(13) -0.0040(13) -0.0048(12)
C80 C 0.039(2) 0.0236(16) 0.0170(15) -0.0024(14) 0.0007(13) -0.0034(12)
C81 C 0.0345(19) 0.0226(16) 0.0154(14) -0.0108(13) 0.0069(13) -0.0027(12)
C82 C 0.0206(15) 0.0138(13) 0.0109(12) -0.0029(11) -0.0014(11) 0.0013(10)
C83 C 0.0219(16) 0.0248(15) 0.0149(14) -0.0002(12) 0.0009(12) 0.0070(11)
C84 C 0.0194(16) 0.0246(15) 0.0171(14) -0.0019(12) -0.0014(12) 0.0099(12)
O9 O 0.0338(14) 0.0294(13) 0.0253(12) 0.0029(10) 0.0026(10) 0.0056(9)
C85 C 0.0259(19) 0.045(2) 0.0235(17) -0.0075(15) -0.0006(14) 0.0057(15)
C86 C 0.146(6) 0.044(3) 0.041(3) -0.028(3) -0.001(3) 0.001(2)
C87 C 0.087(4) 0.034(2) 0.070(3) 0.022(2) -0.024(3) -0.004(2)
C88 C 0.036(2) 0.0296(18) 0.0266(17) -0.0026(15) 0.0023(15) 0.0112(13)
O10 O 0.0351(17) 0.0459(19) 0.107(3) 0.0022(14) 0.0007(17) -0.0091(18)
C89 C 0.032(2) 0.045(2) 0.066(3) 0.0045(18) 0.011(2) -0.004(2)
C90 C 0.047(3) 0.051(3) 0.069(3) 0.013(2) -0.010(2) -0.017(2)
C91 C 0.029(3) 0.049(3) 0.219(8) -0.008(2) -0.007(4) 0.002(4)
C92 C 0.034(2) 0.026(2) 0.122(5) 0.0060(18) 0.001(3) 0.005(2)

loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 Br1 . . 2.3571(5) ?
Fe1 Br2 . . 2.3785(5) ?
Fe1 P1 . . 2.3776(8) ?
Fe1 N1 . . 2.125(2) ?
Br1 N1 . . 3.621(2) ?
Br1 N3 . . 3.615(2) ?
Br2 N5 . 1_455 3.455(2) ?
P1 N2 . . 1.698(2) ?
P1 C6 . . 1.836(3) ?
P1 C9 . . 1.836(3) ?
P2 O1 . . 1.631(2) ?
P2 O2 . . 1.642(2) ?
P2 N3 . . 1.693(2) ?
O1 C12 . . 1.445(3) ?
O2 C15 . . 1.441(3) ?
O3 C13 . . 1.423(3) ?
O3 C40 . . 1.437(3) ?
O4 C14 . . 1.411(3) ?
O4 C40 . . 1.422(3) ?
N1 C1 . . 1.359(3) ?
N1 C5 . . 1.351(3) ?
N2 C5 . . 1.377(3) ?
N2 Br3 . 1_545 3.473(2) ?
N2 H1n2 . . 0.87 ?
N3 C1 . . 1.377(3) ?
N3 H1n3 . . 0.87 ?
C1 C2 . . 1.402(4) ?
C2 C3 . . 1.383(4) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.386(4) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.395(4) ?
C4 H1c4 . . 0.96 ?
C6 C7 . . 1.520(4) ?
C6 C8 . . 1.553(5) ?
C6 H1c6 . . 0.9599 ?
C7 H1c7 . . 0.96 ?
C7 H2c7 . . 0.9599 ?
C7 H3c7 . . 0.96 ?
C8 H1c8 . . 0.9599 ?
C8 H2c8 . . 0.96 ?
C8 H3c8 . . 0.9601 ?
C9 C10 . . 1.520(4) ?
C9 C11 . . 1.538(4) ?
C9 H1c9 . . 0.96 ?
C10 H1c10 . . 0.9601 ?
C10 H2c10 . . 0.96 ?
C10 H3c10 . . 0.96 ?
C11 H1c11 . . 0.9599 ?
C11 H2c11 . . 0.96 ?
C11 H3c11 . . 0.9601 ?
C12 C13 . . 1.558(4) ?
C12 C16 . . 1.534(4) ?
C12 C22 . . 1.532(4) ?
C13 C14 . . 1.536(4) ?
C13 H1c13 . . 0.9601 ?
C14 C15 . . 1.564(4) ?
C14 H1c14 . . 0.96 ?
C15 C28 . . 1.544(4) ?
C15 C34 . . 1.525(4) ?
C16 C17 . . 1.392(4) ?
C16 C21 . . 1.384(4) ?
C17 C18 . . 1.391(4) ?
C17 H1c17 . . 0.96 ?
C18 C19 . . 1.380(5) ?
C18 H1c18 . . 0.96 ?
C19 C20 . . 1.382(4) ?
C19 H1c19 . . 0.96 ?
C20 C21 . . 1.384(4) ?
C20 H1c20 . . 0.96 ?
C21 H1c21 . . 0.96 ?
C22 C23 . . 1.392(4) ?
C22 C27 . . 1.407(4) ?
C23 C24 . . 1.398(4) ?
C23 H1c23 . . 0.9601 ?
C24 C25 . . 1.375(4) ?
C24 H1c24 . . 0.96 ?
C25 C26 . . 1.383(4) ?
C25 H1c25 . . 0.9599 ?
C26 C27 . . 1.379(4) ?
C26 H1c26 . . 0.9599 ?
C27 H1c27 . . 0.96 ?
C28 C29 . . 1.388(4) ?
C28 C33 . . 1.398(4) ?
C29 C30 . . 1.386(4) ?
C29 H1c29 . . 0.9599 ?
C30 C31 . . 1.389(4) ?
C30 H1c30 . . 0.96 ?
C31 C32 . . 1.384(4) ?
C31 H1c31 . . 0.9601 ?
C32 C33 . . 1.382(4) ?
C32 H1c32 . . 0.9601 ?
C33 H1c33 . . 0.96 ?
C34 C35 . . 1.388(4) ?
C34 C39 . . 1.389(4) ?
C35 C36 . . 1.385(4) ?
C35 H1c35 . . 0.96 ?
C36 C37 . . 1.389(5) ?
C36 H1c36 . . 0.96 ?
C37 C38 . . 1.384(5) ?
C37 H1c37 . . 0.96 ?
C38 C39 . . 1.384(5) ?
C38 H1c38 . . 0.96 ?
C39 H1c39 . . 0.96 ?
C40 C41 . . 1.519(4) ?
C40 C42 . . 1.517(4) ?
C41 H1c41 . . 0.9599 ?
C41 H2c41 . . 0.9601 ?
C41 H3c41 . . 0.96 ?
C42 H1c42 . . 0.9599 ?
C42 H2c42 . . 0.96 ?
C42 H3c42 . . 0.96 ?
Fe2 Br3 . . 2.3832(5) ?
Fe2 Br4 . . 2.3700(5) ?
Fe2 P3 . . 2.3857(8) ?
Fe2 N4 . . 2.135(2) ?
Br3 N4 . . 3.729(2) ?
Br4 N4 . . 3.740(2) ?
Br4 N6 . . 3.601(2) ?
P3 N5 . . 1.705(2) ?
P3 C48 . . 1.837(3) ?
P3 C51 . . 1.842(3) ?
P4 O5 . . 1.638(2) ?
P4 O6 . . 1.6364(19) ?
P4 N6 . . 1.696(2) ?
O5 C54 . . 1.435(3) ?
O6 C57 . . 1.454(3) ?
O7 C55 . . 1.413(3) ?
O7 C82 . . 1.441(3) ?
O8 C56 . . 1.428(3) ?
O8 C82 . . 1.423(3) ?
N4 C47 . . 1.355(3) ?
N4 C43 . . 1.361(3) ?
N5 C47 . . 1.372(4) ?
N5 H1n5 . . 0.8699 ?
N6 C43 . . 1.370(3) ?
N6 H1n6 . . 0.87 ?
C47 C46 . . 1.400(4) ?
C46 C45 . . 1.386(4) ?
C46 H1c46 . . 0.9599 ?
C45 C44 . . 1.376(4) ?
C45 H1c45 . . 0.96 ?
C44 C43 . . 1.390(4) ?
C44 H1c44 . . 0.9601 ?
C48 C49 . . 1.530(4) ?
C48 C50 . . 1.519(4) ?
C48 H1c48 . . 0.96 ?
C49 H1c49 . . 0.96 ?
C49 H2c49 . . 0.9601 ?
C49 H3c49 . . 0.9599 ?
C50 H1c50 . . 0.96 ?
C50 H2c50 . . 0.9599 ?
C50 H3c50 . . 0.9601 ?
C51 C52 . . 1.519(4) ?
C51 C53 . . 1.521(5) ?
C51 H1c51 . . 0.9601 ?
C52 H1c52 . . 0.96 ?
C52 H2c52 . . 0.9599 ?
C52 H3c52 . . 0.96 ?
C53 H1c53 . . 0.9601 ?
C53 H2c53 . . 0.96 ?
C53 H3c53 . . 0.9599 ?
C54 C55 . . 1.560(4) ?
C54 C58 . . 1.538(4) ?
C54 C64 . . 1.532(4) ?
C55 C56 . . 1.541(4) ?
C55 H1c55 . . 0.96 ?
C56 C57 . . 1.551(4) ?
C56 H1c56 . . 0.96 ?
C57 C70 . . 1.525(4) ?
C57 C76 . . 1.543(4) ?
C58 C59 . . 1.398(4) ?
C58 C63 . . 1.391(4) ?
C59 C60 . . 1.393(4) ?
C59 H1c59 . . 0.9601 ?
C60 C61 . . 1.383(4) ?
C60 H1c60 . . 0.9601 ?
C61 C62 . . 1.391(4) ?
C61 H1c61 . . 0.96 ?
C62 C63 . . 1.387(4) ?
C62 H1c62 . . 0.9599 ?
C63 H1c63 . . 0.9599 ?
C64 C65 . . 1.394(4) ?
C64 C69 . . 1.401(4) ?
C65 C66 . . 1.394(4) ?
C65 H1c65 . . 0.96 ?
C66 C67 . . 1.379(5) ?
C66 H1c66 . . 0.96 ?
C67 C68 . . 1.388(4) ?
C67 H1c67 . . 0.96 ?
C68 C69 . . 1.384(4) ?
C68 H1c68 . . 0.96 ?
C69 H1c69 . . 0.96 ?
C70 C71 . . 1.393(4) ?
C70 C75 . . 1.393(4) ?
C71 C72 . . 1.387(5) ?
C71 H1c71 . . 0.96 ?
C72 C73 . . 1.388(5) ?
C72 H1c72 . . 0.9601 ?
C73 C74 . . 1.390(5) ?
C73 H1c73 . . 0.96 ?
C74 C75 . . 1.391(5) ?
C74 H1c74 . . 0.9599 ?
C75 H1c75 . . 0.9599 ?
C76 C77 . . 1.396(4) ?
C76 C81 . . 1.387(4) ?
C77 C78 . . 1.386(4) ?
C77 H1c77 . . 0.9599 ?
C78 C79 . . 1.385(4) ?
C78 H1c78 . . 0.9599 ?
C79 C80 . . 1.389(5) ?
C79 H1c79 . . 0.96 ?
C80 C81 . . 1.382(4) ?
C80 H1c80 . . 0.9601 ?
C81 H1c81 . . 0.9601 ?
C82 C83 . . 1.506(4) ?
C82 C84 . . 1.520(4) ?
C83 H1c83 . . 0.96 ?
C83 H2c83 . . 0.96 ?
C83 H3c83 . . 0.9601 ?
C84 H1c84 . . 0.96 ?
C84 H2c84 . . 0.96 ?
C84 H3c84 . . 0.9599 ?
O9 C85 . . 1.437(4) ?
O9 C88 . . 1.445(4) ?
C85 C86 . . 1.474(6) ?
C85 H1c85 . . 0.96 ?
C85 H2c85 . . 0.96 ?
C86 C87 . . 1.434(7) ?
C86 H1c86 . . 0.96 ?
C86 H2c86 . . 0.96 ?
C87 C88 . . 1.519(5) ?
C87 H1c87 . . 0.96 ?
C87 H2c87 . . 0.9601 ?
C88 H1c88 . . 0.96 ?
C88 H2c88 . . 0.9601 ?
O10 C89 . . 1.417(5) ?
O10 C92 . . 1.395(5) ?
C89 C90 . . 1.504(6) ?
C89 H1c89 . . 0.9601 ?
C89 H2c89 . . 0.9599 ?
C90 C91 . . 1.450(7) ?
C90 H1c90 . . 0.96 ?
C90 H2c90 . . 0.9601 ?
C91 C92 . . 1.511(6) ?
C91 H1c91 . . 0.96 ?
C91 H2c91 . . 0.9599 ?
C92 H1c92 . . 0.9599 ?
C92 H2c92 . . 0.9601 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 Fe1 Br2 . . . 117.778(19) ?
Br1 Fe1 P1 . . . 114.19(2) ?
Br1 Fe1 N1 . . . 107.68(6) ?
Br2 Fe1 P1 . . . 115.42(2) ?
Br2 Fe1 N1 . . . 114.63(6) ?
P1 Fe1 N1 . . . 81.37(6) ?
Fe1 Br1 N1 . . . 34.00(3) ?
Fe1 Br1 N3 . . . 58.95(4) ?
N1 Br1 N3 . . . 37.34(5) ?
Fe1 Br2 N5 . . 1_455 155.64(4) ?
Fe1 P1 N2 . . . 97.53(8) ?
Fe1 P1 C6 . . . 114.45(10) ?
Fe1 P1 C9 . . . 124.53(10) ?
N2 P1 C6 . . . 104.38(13) ?
N2 P1 C9 . . . 102.10(13) ?
C6 P1 C9 . . . 109.90(13) ?
O1 P2 O2 . . . 100.73(10) ?
O1 P2 N3 . . . 96.03(11) ?
O2 P2 N3 . . . 90.59(11) ?
P2 O1 C12 . . . 125.26(16) ?
P2 O2 C15 . . . 121.88(16) ?
C13 O3 C40 . . . 110.02(19) ?
C14 O4 C40 . . . 108.45(19) ?
Fe1 N1 Br1 . . . 38.33(4) ?
Fe1 N1 C1 . . . 122.03(17) ?
Fe1 N1 C5 . . . 119.51(17) ?
Br1 N1 C1 . . . 99.55(15) ?
Br1 N1 C5 . . . 131.77(16) ?
C1 N1 C5 . . . 118.4(2) ?
P1 N2 C5 . . . 123.56(19) ?
P1 N2 Br3 . . 1_545 122.71(10) ?
P1 N2 H1n2 . . . 118.22 ?
C5 N2 Br3 . . 1_545 110.65(16) ?
C5 N2 H1n2 . . . 118.22 ?
Br3 N2 H1n2 1_545 . . 19.21 ?
Br1 N3 P2 . . . 122.26(11) ?
Br1 N3 C1 . . . 99.44(15) ?
Br1 N3 H1n3 . . . 38.55 ?
P2 N3 C1 . . . 127.02(19) ?
P2 N3 H1n3 . . . 116.49 ?
C1 N3 H1n3 . . . 116.49 ?
N1 C1 N3 . . . 115.7(2) ?
N1 C1 C2 . . . 122.3(2) ?
N3 C1 C2 . . . 122.0(2) ?
C1 C2 C3 . . . 117.6(2) ?
C1 C2 H1c2 . . . 121.19 ?
C3 C2 H1c2 . . . 121.19 ?
C2 C3 C4 . . . 121.2(3) ?
C2 C3 H1c3 . . . 119.42 ?
C4 C3 H1c3 . . . 119.42 ?
C3 C4 C5 . . . 117.8(2) ?
C3 C4 H1c4 . . . 121.11 ?
C5 C4 H1c4 . . . 121.11 ?
N1 C5 N2 . . . 117.2(2) ?
N1 C5 C4 . . . 122.6(2) ?
N2 C5 C4 . . . 120.2(2) ?
P1 C6 C7 . . . 113.9(2) ?
P1 C6 C8 . . . 112.1(2) ?
P1 C6 H1c6 . . . 105.59 ?
C7 C6 C8 . . . 112.8(3) ?
C7 C6 H1c6 . . . 104.72 ?
C8 C6 H1c6 . . . 106.88 ?
C6 C7 H1c7 . . . 109.47 ?
C6 C7 H2c7 . . . 109.47 ?
C6 C7 H3c7 . . . 109.47 ?
H1c7 C7 H2c7 . . . 109.47 ?
H1c7 C7 H3c7 . . . 109.46 ?
H2c7 C7 H3c7 . . . 109.47 ?
C6 C8 H1c8 . . . 109.47 ?
C6 C8 H2c8 . . . 109.47 ?
C6 C8 H3c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 109.48 ?
H1c8 C8 H3c8 . . . 109.47 ?
H2c8 C8 H3c8 . . . 109.47 ?
P1 C9 C10 . . . 110.3(2) ?
P1 C9 C11 . . . 110.2(2) ?
P1 C9 H1c9 . . . 108.83 ?
C10 C9 C11 . . . 110.6(3) ?
C10 C9 H1c9 . . . 108.38 ?
C11 C9 H1c9 . . . 108.47 ?
C9 C10 H1c10 . . . 109.47 ?
C9 C10 H2c10 . . . 109.48 ?
C9 C10 H3c10 . . . 109.48 ?
H1c10 C10 H2c10 . . . 109.47 ?
H1c10 C10 H3c10 . . . 109.46 ?
H2c10 C10 H3c10 . . . 109.47 ?
C9 C11 H1c11 . . . 109.47 ?
C9 C11 H2c11 . . . 109.47 ?
C9 C11 H3c11 . . . 109.47 ?
H1c11 C11 H2c11 . . . 109.48 ?
H1c11 C11 H3c11 . . . 109.47 ?
H2c11 C11 H3c11 . . . 109.47 ?
O1 C12 C13 . . . 107.4(2) ?
O1 C12 C16 . . . 109.1(2) ?
O1 C12 C22 . . . 104.6(2) ?
C13 C12 C16 . . . 111.6(2) ?
C13 C12 C22 . . . 115.4(2) ?
C16 C12 C22 . . . 108.5(2) ?
O3 C13 C12 . . . 112.6(2) ?
O3 C13 C14 . . . 104.2(2) ?
O3 C13 H1c13 . . . 113.21 ?
C12 C13 C14 . . . 115.3(2) ?
C12 C13 H1c13 . . . 101.55 ?
C14 C13 H1c13 . . . 110.33 ?
O4 C14 C13 . . . 103.95(19) ?
O4 C14 C15 . . . 109.6(2) ?
O4 C14 H1c14 . . . 115.8 ?
C13 C14 C15 . . . 116.7(2) ?
C13 C14 H1c14 . . . 108.52 ?
C15 C14 H1c14 . . . 102.77 ?
O2 C15 C14 . . . 106.3(2) ?
O2 C15 C28 . . . 109.4(2) ?
O2 C15 C34 . . . 104.9(2) ?
C14 C15 C28 . . . 115.8(2) ?
C14 C15 C34 . . . 107.4(2) ?
C28 C15 C34 . . . 112.2(2) ?
C12 C16 C17 . . . 121.2(2) ?
C12 C16 C21 . . . 119.6(2) ?
C17 C16 C21 . . . 119.1(3) ?
C16 C17 C18 . . . 120.2(3) ?
C16 C17 H1c17 . . . 119.89 ?
C18 C17 H1c17 . . . 119.89 ?
C17 C18 C19 . . . 119.8(3) ?
C17 C18 H1c18 . . . 120.08 ?
C19 C18 H1c18 . . . 120.08 ?
C18 C19 C20 . . . 120.3(3) ?
C18 C19 H1c19 . . . 119.87 ?
C20 C19 H1c19 . . . 119.87 ?
C19 C20 C21 . . . 119.8(3) ?
C19 C20 H1c20 . . . 120.09 ?
C21 C20 H1c20 . . . 120.09 ?
C16 C21 C20 . . . 120.7(3) ?
C16 C21 H1c21 . . . 119.64 ?
C20 C21 H1c21 . . . 119.64 ?
C12 C22 C23 . . . 121.2(2) ?
C12 C22 C27 . . . 120.3(2) ?
C23 C22 C27 . . . 118.4(3) ?
C22 C23 C24 . . . 120.4(3) ?
C22 C23 H1c23 . . . 119.79 ?
C24 C23 H1c23 . . . 119.8 ?
C23 C24 C25 . . . 120.5(3) ?
C23 C24 H1c24 . . . 119.77 ?
C25 C24 H1c24 . . . 119.78 ?
C24 C25 C26 . . . 119.5(3) ?
C24 C25 H1c25 . . . 120.25 ?
C26 C25 H1c25 . . . 120.26 ?
C25 C26 C27 . . . 120.9(3) ?
C25 C26 H1c26 . . . 119.55 ?
C27 C26 H1c26 . . . 119.55 ?
C22 C27 C26 . . . 120.3(3) ?
C22 C27 H1c27 . . . 119.84 ?
C26 C27 H1c27 . . . 119.85 ?
C15 C28 C29 . . . 123.2(2) ?
C15 C28 C33 . . . 118.2(2) ?
C29 C28 C33 . . . 118.4(3) ?
C28 C29 C30 . . . 120.5(3) ?
C28 C29 H1c29 . . . 119.75 ?
C30 C29 H1c29 . . . 119.75 ?
C29 C30 C31 . . . 120.8(3) ?
C29 C30 H1c30 . . . 119.59 ?
C31 C30 H1c30 . . . 119.58 ?
C30 C31 C32 . . . 118.8(3) ?
C30 C31 H1c31 . . . 120.59 ?
C32 C31 H1c31 . . . 120.59 ?
C31 C32 C33 . . . 120.6(3) ?
C31 C32 H1c32 . . . 119.71 ?
C33 C32 H1c32 . . . 119.71 ?
C28 C33 C32 . . . 120.8(2) ?
C28 C33 H1c33 . . . 119.59 ?
C32 C33 H1c33 . . . 119.58 ?
C15 C34 C35 . . . 118.6(2) ?
C15 C34 C39 . . . 122.1(2) ?
C35 C34 C39 . . . 119.1(3) ?
C34 C35 C36 . . . 120.5(3) ?
C34 C35 H1c35 . . . 119.73 ?
C36 C35 H1c35 . . . 119.73 ?
C35 C36 C37 . . . 120.0(3) ?
C35 C36 H1c36 . . . 119.98 ?
C37 C36 H1c36 . . . 119.98 ?
C36 C37 C38 . . . 119.6(3) ?
C36 C37 H1c37 . . . 120.2 ?
C38 C37 H1c37 . . . 120.19 ?
C37 C38 C39 . . . 120.3(3) ?
C37 C38 H1c38 . . . 119.87 ?
C39 C38 H1c38 . . . 119.87 ?
C34 C39 C38 . . . 120.5(3) ?
C34 C39 H1c39 . . . 119.77 ?
C38 C39 H1c39 . . . 119.77 ?
O3 C40 O4 . . . 105.5(2) ?
O3 C40 C41 . . . 109.6(2) ?
O3 C40 C42 . . . 110.0(2) ?
O4 C40 C41 . . . 108.4(2) ?
O4 C40 C42 . . . 111.3(2) ?
C41 C40 C42 . . . 111.8(2) ?
C40 C41 H1c41 . . . 109.47 ?
C40 C41 H2c41 . . . 109.47 ?
C40 C41 H3c41 . . . 109.47 ?
H1c41 C41 H2c41 . . . 109.47 ?
H1c41 C41 H3c41 . . . 109.48 ?
H2c41 C41 H3c41 . . . 109.47 ?
C40 C42 H1c42 . . . 109.47 ?
C40 C42 H2c42 . . . 109.47 ?
C40 C42 H3c42 . . . 109.47 ?
H1c42 C42 H2c42 . . . 109.48 ?
H1c42 C42 H3c42 . . . 109.48 ?
H2c42 C42 H3c42 . . . 109.47 ?
Br3 Fe2 Br4 . . . 116.553(19) ?
Br3 Fe2 P3 . . . 112.89(2) ?
Br3 Fe2 N4 . . . 111.11(6) ?
Br4 Fe2 P3 . . . 117.91(2) ?
Br4 Fe2 N4 . . . 112.10(6) ?
P3 Fe2 N4 . . . 80.87(6) ?
N2 Br3 Fe2 1_565 . . 152.84(4) ?
N2 Br3 N4 1_565 . . 156.05(5) ?
Fe2 Br3 N4 . . . 32.29(3) ?
Fe2 Br4 N4 . . . 31.94(3) ?
Fe2 Br4 N6 . . . 59.46(4) ?
N4 Br4 N6 . . . 36.40(5) ?
Fe2 P3 N5 . . . 97.21(8) ?
Fe2 P3 C48 . . . 125.02(10) ?
Fe2 P3 C51 . . . 114.63(9) ?
N5 P3 C48 . . . 102.46(12) ?
N5 P3 C51 . . . 104.81(13) ?
C48 P3 C51 . . . 108.98(13) ?
O5 P4 O6 . . . 100.35(10) ?
O5 P4 N6 . . . 92.54(11) ?
O6 P4 N6 . . . 93.84(10) ?
P4 O5 C54 . . . 124.53(17) ?
P4 O6 C57 . . . 122.58(16) ?
C55 O7 C82 . . . 109.96(19) ?
C56 O8 C82 . . . 107.35(19) ?
Fe2 N4 Br3 . . . 36.60(4) ?
Fe2 N4 Br4 . . . 35.96(4) ?
Fe2 N4 C47 . . . 118.45(18) ?
Fe2 N4 C43 . . . 122.63(17) ?
Br3 N4 Br4 . . . 65.55(4) ?
Br3 N4 C47 . . . 115.24(16) ?
Br3 N4 C43 . . . 107.41(15) ?
Br4 N4 C47 . . . 137.44(16) ?
Br4 N4 C43 . . . 99.96(15) ?
C47 N4 C43 . . . 118.1(2) ?
Br2 N5 P3 1_655 . . 124.13(11) ?
Br2 N5 C47 1_655 . . 111.38(16) ?
Br2 N5 H1n5 1_655 . . 13.36 ?
P3 N5 C47 . . . 123.19(19) ?
P3 N5 H1n5 . . . 118.41 ?
C47 N5 H1n5 . . . 118.4 ?
Br4 N6 P4 . . . 120.17(10) ?
Br4 N6 C43 . . . 106.22(16) ?
Br4 N6 H1n6 . . . 27.05 ?
P4 N6 C43 . . . 127.9(2) ?
P4 N6 H1n6 . . . 116.03 ?
C43 N6 H1n6 . . . 116.05 ?
N4 C47 N5 . . . 117.4(2) ?
N4 C47 C46 . . . 122.6(2) ?
N5 C47 C46 . . . 120.0(2) ?
C47 C46 C45 . . . 117.4(2) ?
C47 C46 H1c46 . . . 121.28 ?
C45 C46 H1c46 . . . 121.28 ?
C46 C45 C44 . . . 121.1(3) ?
C46 C45 H1c45 . . . 119.46 ?
C44 C45 H1c45 . . . 119.45 ?
C45 C44 C43 . . . 118.3(2) ?
C45 C44 H1c44 . . . 120.84 ?
C43 C44 H1c44 . . . 120.83 ?
N4 C43 N6 . . . 114.4(2) ?
N4 C43 C44 . . . 122.3(2) ?
N6 C43 C44 . . . 123.3(2) ?
P3 C48 C49 . . . 110.7(2) ?
P3 C48 C50 . . . 110.2(2) ?
P3 C48 H1c48 . . . 108.58 ?
C49 C48 C50 . . . 110.7(2) ?
C49 C48 H1c48 . . . 108.08 ?
C50 C48 H1c48 . . . 108.58 ?
C48 C49 H1c49 . . . 109.47 ?
C48 C49 H2c49 . . . 109.47 ?
C48 C49 H3c49 . . . 109.47 ?
H1c49 C49 H2c49 . . . 109.47 ?
H1c49 C49 H3c49 . . . 109.48 ?
H2c49 C49 H3c49 . . . 109.47 ?
C48 C50 H1c50 . . . 109.47 ?
C48 C50 H2c50 . . . 109.47 ?
C48 C50 H3c50 . . . 109.47 ?
H1c50 C50 H2c50 . . . 109.48 ?
H1c50 C50 H3c50 . . . 109.47 ?
H2c50 C50 H3c50 . . . 109.47 ?
P3 C51 C52 . . . 113.5(2) ?
P3 C51 C53 . . . 112.4(2) ?
P3 C51 H1c51 . . . 105.8 ?
C52 C51 C53 . . . 113.2(3) ?
C52 C51 H1c51 . . . 104.85 ?
C53 C51 H1c51 . . . 106.25 ?
C51 C52 H1c52 . . . 109.47 ?
C51 C52 H2c52 . . . 109.47 ?
C51 C52 H3c52 . . . 109.47 ?
H1c52 C52 H2c52 . . . 109.48 ?
H1c52 C52 H3c52 . . . 109.47 ?
H2c52 C52 H3c52 . . . 109.48 ?
C51 C53 H1c53 . . . 109.47 ?
C51 C53 H2c53 . . . 109.47 ?
C51 C53 H3c53 . . . 109.47 ?
H1c53 C53 H2c53 . . . 109.46 ?
H1c53 C53 H3c53 . . . 109.47 ?
H2c53 C53 H3c53 . . . 109.48 ?
O5 C54 C55 . . . 108.1(2) ?
O5 C54 C58 . . . 109.0(2) ?
O5 C54 C64 . . . 104.9(2) ?
C55 C54 C58 . . . 108.5(2) ?
C55 C54 C64 . . . 112.4(2) ?
C58 C54 C64 . . . 113.7(2) ?
O7 C55 C54 . . . 111.2(2) ?
O7 C55 C56 . . . 104.5(2) ?
O7 C55 H1c55 . . . 114.19 ?
C54 C55 C56 . . . 116.0(2) ?
C54 C55 H1c55 . . . 102.21 ?
C56 C55 H1c55 . . . 109.14 ?
O8 C56 C55 . . . 103.0(2) ?
O8 C56 C57 . . . 110.3(2) ?
O8 C56 H1c56 . . . 115.92 ?
C55 C56 C57 . . . 116.7(2) ?
C55 C56 H1c56 . . . 109.49 ?
C57 C56 H1c56 . . . 102.01 ?
O6 C57 C56 . . . 104.7(2) ?
O6 C57 C70 . . . 109.6(2) ?
O6 C57 C76 . . . 105.6(2) ?
C56 C57 C70 . . . 118.2(2) ?
C56 C57 C76 . . . 107.5(2) ?
C70 C57 C76 . . . 110.4(2) ?
C54 C58 C59 . . . 121.0(2) ?
C54 C58 C63 . . . 120.8(2) ?
C59 C58 C63 . . . 118.2(2) ?
C58 C59 C60 . . . 120.3(3) ?
C58 C59 H1c59 . . . 119.86 ?
C60 C59 H1c59 . . . 119.85 ?
C59 C60 C61 . . . 121.0(3) ?
C59 C60 H1c60 . . . 119.51 ?
C61 C60 H1c60 . . . 119.52 ?
C60 C61 C62 . . . 118.9(3) ?
C60 C61 H1c61 . . . 120.53 ?
C62 C61 H1c61 . . . 120.54 ?
C61 C62 C63 . . . 120.2(3) ?
C61 C62 H1c62 . . . 119.88 ?
C63 C62 H1c62 . . . 119.89 ?
C58 C63 C62 . . . 121.3(3) ?
C58 C63 H1c63 . . . 119.35 ?
C62 C63 H1c63 . . . 119.35 ?
C54 C64 C65 . . . 119.9(2) ?
C54 C64 C69 . . . 121.5(2) ?
C65 C64 C69 . . . 118.5(3) ?
C64 C65 C66 . . . 120.7(3) ?
C64 C65 H1c65 . . . 119.63 ?
C66 C65 H1c65 . . . 119.64 ?
C65 C66 C67 . . . 120.1(3) ?
C65 C66 H1c66 . . . 119.93 ?
C67 C66 H1c66 . . . 119.92 ?
C66 C67 C68 . . . 119.5(3) ?
C66 C67 H1c67 . . . 120.24 ?
C68 C67 H1c67 . . . 120.23 ?
C67 C68 C69 . . . 120.8(3) ?
C67 C68 H1c68 . . . 119.6 ?
C69 C68 H1c68 . . . 119.6 ?
C64 C69 C68 . . . 120.2(3) ?
C64 C69 H1c69 . . . 119.91 ?
C68 C69 H1c69 . . . 119.91 ?
C57 C70 C71 . . . 123.5(3) ?
C57 C70 C75 . . . 118.5(3) ?
C71 C70 C75 . . . 117.8(3) ?
C70 C71 C72 . . . 120.7(3) ?
C70 C71 H1c71 . . . 119.63 ?
C72 C71 H1c71 . . . 119.63 ?
C71 C72 C73 . . . 121.0(3) ?
C71 C72 H1c72 . . . 119.5 ?
C73 C72 H1c72 . . . 119.51 ?
C72 C73 C74 . . . 118.9(3) ?
C72 C73 H1c73 . . . 120.52 ?
C74 C73 H1c73 . . . 120.53 ?
C73 C74 C75 . . . 119.8(3) ?
C73 C74 H1c74 . . . 120.11 ?
C75 C74 H1c74 . . . 120.11 ?
C70 C75 C74 . . . 121.7(3) ?
C70 C75 H1c75 . . . 119.15 ?
C74 C75 H1c75 . . . 119.15 ?
C57 C76 C77 . . . 120.5(2) ?
C57 C76 C81 . . . 120.1(3) ?
C77 C76 C81 . . . 119.2(3) ?
C76 C77 C78 . . . 119.8(3) ?
C76 C77 H1c77 . . . 120.1 ?
C78 C77 H1c77 . . . 120.1 ?
C77 C78 C79 . . . 120.7(3) ?
C77 C78 H1c78 . . . 119.67 ?
C79 C78 H1c78 . . . 119.67 ?
C78 C79 C80 . . . 119.5(3) ?
C78 C79 H1c79 . . . 120.27 ?
C80 C79 H1c79 . . . 120.26 ?
C79 C80 C81 . . . 120.0(3) ?
C79 C80 H1c80 . . . 119.98 ?
C81 C80 H1c80 . . . 119.98 ?
C76 C81 C80 . . . 120.8(3) ?
C76 C81 H1c81 . . . 119.61 ?
C80 C81 H1c81 . . . 119.6 ?
O7 C82 O8 . . . 105.0(2) ?
O7 C82 C83 . . . 108.1(2) ?
O7 C82 C84 . . . 109.8(2) ?
O8 C82 C83 . . . 109.3(2) ?
O8 C82 C84 . . . 111.4(2) ?
C83 C82 C84 . . . 112.8(2) ?
C82 C83 H1c83 . . . 109.48 ?
C82 C83 H2c83 . . . 109.48 ?
C82 C83 H3c83 . . . 109.48 ?
H1c83 C83 H2c83 . . . 109.47 ?
H1c83 C83 H3c83 . . . 109.46 ?
H2c83 C83 H3c83 . . . 109.47 ?
C82 C84 H1c84 . . . 109.47 ?
C82 C84 H2c84 . . . 109.47 ?
C82 C84 H3c84 . . . 109.47 ?
H1c84 C84 H2c84 . . . 109.47 ?
H1c84 C84 H3c84 . . . 109.48 ?
H2c84 C84 H3c84 . . . 109.47 ?
C85 O9 C88 . . . 109.7(2) ?
O9 C85 C86 . . . 105.2(3) ?
O9 C85 H1c85 . . . 109.47 ?
O9 C85 H2c85 . . . 109.47 ?
C86 C85 H1c85 . . . 109.47 ?
C86 C85 H2c85 . . . 109.47 ?
H1c85 C85 H2c85 . . . 113.42 ?
C85 C86 C87 . . . 105.6(4) ?
C85 C86 H1c86 . . . 109.47 ?
C85 C86 H2c86 . . . 109.47 ?
C87 C86 H1c86 . . . 109.47 ?
C87 C86 H2c86 . . . 109.47 ?
H1c86 C86 H2c86 . . . 113.09 ?
C86 C87 C88 . . . 105.6(4) ?
C86 C87 H1c87 . . . 109.48 ?
C86 C87 H2c87 . . . 109.48 ?
C88 C87 H1c87 . . . 109.47 ?
C88 C87 H2c87 . . . 109.47 ?
H1c87 C87 H2c87 . . . 113.08 ?
O9 C88 C87 . . . 104.7(3) ?
O9 C88 H1c88 . . . 109.47 ?
O9 C88 H2c88 . . . 109.47 ?
C87 C88 H1c88 . . . 109.47 ?
C87 C88 H2c88 . . . 109.47 ?
H1c88 C88 H2c88 . . . 113.88 ?
C89 O10 C92 . . . 107.1(3) ?
O10 C89 C90 . . . 106.1(3) ?
O10 C89 H1c89 . . . 109.47 ?
O10 C89 H2c89 . . . 109.47 ?
C90 C89 H1c89 . . . 109.47 ?
C90 C89 H2c89 . . . 109.47 ?
H1c89 C89 H2c89 . . . 112.64 ?
C89 C90 C91 . . . 102.5(4) ?
C89 C90 H1c90 . . . 109.47 ?
C89 C90 H2c90 . . . 109.47 ?
C91 C90 H1c90 . . . 109.47 ?
C91 C90 H2c90 . . . 109.47 ?
H1c90 C90 H2c90 . . . 115.62 ?
C90 C91 C92 . . . 106.6(4) ?
C90 C91 H1c91 . . . 109.47 ?
C90 C91 H2c91 . . . 109.47 ?
C92 C91 H1c91 . . . 109.47 ?
C92 C91 H2c91 . . . 109.47 ?
H1c91 C91 H2c91 . . . 112.24 ?
O10 C92 C91 . . . 107.1(3) ?
O10 C92 H1c92 . . . 109.47 ?
O10 C92 H2c92 . . . 109.47 ?
C91 C92 H1c92 . . . 109.47 ?
C91 C92 H2c92 . . . 109.47 ?
H1c92 C92 H2c92 . . . 111.77 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C17 H1c17 O3 . . . 0.96 2.26 2.955(4) 128.50 ?
C23 H1c23 O1 . . . 0.96 2.25 2.626(3) 102.41 ?
C29 H1c29 O4 . . . 0.96 2.32 2.988(3) 126.07 ?
C33 H1c33 O2 . . . 0.96 2.39 2.749(3) 101.69 ?
C35 H1c35 O2 . . . 0.96 2.42 2.715(3) 97.36 ?
C59 H1c59 O7 . . . 0.96 2.25 2.909(3) 124.62 ?
C63 H1c63 O5 . . . 0.96 2.38 2.741(3) 101.43 ?
C65 H1c65 O5 . . . 0.96 2.34 2.678(4) 100.06 ?
C71 H1c71 O8 . . . 0.96 2.37 3.033(4) 125.73 ?
C75 H1c75 O6 . . . 0.96 2.45 2.789(4) 100.31 ?
C77 H1c77 O6 . . . 0.96 2.31 2.675(3) 101.93 ?
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    'Air-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_Fe_PNP_TAD_tBU_Cl2
_database_code_depnum_ccdc_archive 'CCDC 1032899'
_audit_update_record             
;
2014-11-05 deposited with the CCDC.
2015-06-15 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C48 H59 Cl2 Fe1 N3 O5 P2'
_chemical_formula_weight         946.7
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ad

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   9.4904(9)
_cell_length_b                   10.3270(9)
_cell_length_c                   25.295(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.334(3)
_cell_angle_gamma                90
_cell_volume                     2452.9(4)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
1 0.957(11) 1 0 0 0 1 0 0 0 1
2 0.043(11) -1 0 0 0 -1 0 0 0 -1
_cell_formula_units_Z            2

_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      30.0
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.2814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             996

_exptl_absorpt_coefficient_mu    0.528
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'translucent yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.99

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            52964
_diffrn_reflns_theta_min         0.81
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_full        30.09
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             14261
_reflns_number_gt                12404
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_gt          0.0471
_refine_ls_R_factor_all          0.0529
_refine_ls_wR_factor_ref         0.0479
_refine_ls_goodness_of_fit_ref   1.86
_refine_ls_goodness_of_fit_gt    1.96
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         14261
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_number_constraints    237
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0475
_refine_ls_shift/su_mean         0.0026
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;  6734 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.043(11)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2014)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  "Jana2006 (Petříček et al., 2014)"
_computing_molecular_graphics    Mercury
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.70916(3) 0.36153(4) 0.921682(13) Uani 0.01277(9) 2 1 d . . .
Cl2 Cl 0.75383(6) 0.15873(6) 0.95148(2) Uani 0.01765(16) 2 1 d . . .
Cl1 Cl 0.52704(6) 0.38349(7) 0.85536(3) Uani 0.0284(2) 2 1 d . . .
P1 P 0.76822(6) 0.53992(6) 0.98260(3) Uani 0.01245(16) 2 1 d . . .
P2 P 0.88197(7) 0.19623(6) 0.77103(2) Uani 0.01430(17) 2 1 d . . .
O1 O 0.72619(18) 0.12648(15) 0.76921(7) Uani 0.0169(5) 2 1 d . . .
O2 O 0.84555(19) 0.30245(15) 0.72265(6) Uani 0.0170(5) 2 1 d . . .
O4 O 0.59158(19) 0.02502(17) 0.63263(7) Uani 0.0226(5) 2 1 d . . .
O3 O 0.78287(19) 0.10958(17) 0.59938(7) Uani 0.0226(6) 2 1 d . . .
N1 N 0.89984(19) 0.42507(17) 0.89547(8) Uani 0.0110(5) 2 1 d . . .
N2 N 0.9405(2) 0.55562(19) 0.97183(8) Uani 0.0154(6) 2 1 d . . .
N3 N 0.8483(2) 0.29365(18) 0.82122(8) Uani 0.0147(6) 2 1 d . . .
C1 C 0.9444(2) 0.3750(2) 0.85084(8) Uani 0.0136(6) 2 1 d . . .
C2 C 1.0772(2) 0.4038(2) 0.83650(9) Uani 0.0154(7) 2 1 d . . .
C3 C 1.1677(3) 0.4827(2) 0.86988(9) Uani 0.0153(7) 2 1 d . . .
C4 C 1.1259(2) 0.5356(2) 0.91547(10) Uani 0.0150(7) 2 1 d . . .
C5 C 0.9895(2) 0.5052(2) 0.92683(9) Uani 0.0120(6) 2 1 d . . .
C10 C 0.7849(2) 0.5189(2) 1.05661(9) Uani 0.0168(7) 2 1 d . . .
C13 C 0.8407(3) 0.3819(2) 1.06798(10) Uani 0.0239(8) 2 1 d . . .
C12 C 0.6356(3) 0.5303(3) 1.07338(11) Uani 0.0222(8) 2 1 d . . .
C11 C 0.8863(3) 0.6146(3) 1.08934(11) Uani 0.0271(9) 2 1 d . . .
C6 C 0.6771(3) 0.6934(2) 0.95811(10) Uani 0.0186(7) 2 1 d . . .
C7 C 0.7177(3) 0.7188(3) 0.90254(12) Uani 0.0265(8) 2 1 d . . .
C9 C 0.5147(3) 0.6710(2) 0.95232(11) Uani 0.0226(8) 2 1 d . . .
C8 C 0.7206(3) 0.8123(2) 0.99322(12) Uani 0.0288(9) 2 1 d . . .
C17 C 0.6741(3) 0.0308(2) 0.72894(9) Uani 0.0168(7) 2 1 d . . .
C16 C 0.6636(3) 0.1030(2) 0.67435(9) Uani 0.0169(7) 2 1 d . . .
C15 C 0.8051(3) 0.1365(2) 0.65494(10) Uani 0.0172(7) 2 1 d . . .
C14 C 0.8618(3) 0.2764(2) 0.66769(9) Uani 0.0155(7) 2 1 d . . .
C30 C 0.7722(3) -0.0874(2) 0.73582(10) Uani 0.0181(7) 2 1 d . . .
C31 C 0.8002(3) -0.1643(2) 0.69323(10) Uani 0.0235(8) 2 1 d . . .
C32 C 0.8878(3) -0.2735(2) 0.70196(11) Uani 0.0289(9) 2 1 d . . .
C33 C 0.9464(3) -0.3066(3) 0.75322(11) Uani 0.0272(8) 2 1 d . . .
C34 C 0.9175(3) -0.2328(2) 0.79601(11) Uani 0.0252(8) 2 1 d . . .
C35 C 0.8309(3) -0.1239(3) 0.78755(10) Uani 0.0224(7) 2 1 d . . .
C36 C 0.5230(3) -0.0015(2) 0.73979(10) Uani 0.0215(8) 2 1 d . . .
C37 C 0.4383(3) 0.0959(3) 0.75594(12) Uani 0.0291(9) 2 1 d . . .
C38 C 0.2995(3) 0.0700(3) 0.76354(13) Uani 0.0376(11) 2 1 d . . .
C39 C 0.2425(3) -0.0518(3) 0.75570(14) Uani 0.0427(12) 2 1 d . . .
C40 C 0.3258(4) -0.1493(4) 0.73972(15) Uani 0.0542(13) 2 1 d . . .
C41 C 0.4669(3) -0.1246(3) 0.73216(13) Uani 0.0421(11) 2 1 d . . .
C18 C 1.0199(3) 0.2891(2) 0.66153(10) Uani 0.0203(7) 2 1 d . . .
C19 C 1.0910(3) 0.1991(3) 0.63421(13) Uani 0.0365(10) 2 1 d . . .
C20 C 1.2327(4) 0.2179(3) 0.62978(17) Uani 0.0532(14) 2 1 d . . .
C21 C 1.3058(3) 0.3250(3) 0.65158(15) Uani 0.0435(12) 2 1 d . . .
C22 C 1.2353(3) 0.4152(3) 0.67898(13) Uani 0.0364(10) 2 1 d . . .
C23 C 1.0927(3) 0.3977(2) 0.68368(11) Uani 0.0259(8) 2 1 d . . .
C24 C 0.7749(3) 0.3824(2) 0.63518(9) Uani 0.0171(7) 2 1 d . . .
C25 C 0.6732(3) 0.4524(2) 0.65714(10) Uani 0.0193(7) 2 1 d . . .
C26 C 0.5950(3) 0.5490(3) 0.62716(11) Uani 0.0258(8) 2 1 d . . .
C27 C 0.6179(3) 0.5743(3) 0.57607(12) Uani 0.0310(9) 2 1 d . . .
C28 C 0.7199(3) 0.5047(3) 0.55418(11) Uani 0.0359(10) 2 1 d . . .
C29 C 0.7991(3) 0.4085(3) 0.58343(10) Uani 0.0277(9) 2 1 d . . .
C42 C 0.6371(3) 0.0674(3) 0.58415(11) Uani 0.0264(8) 2 1 d . . .
C43 C 0.6366(3) -0.0486(3) 0.54690(11) Uani 0.0329(10) 2 1 d . . .
C44 C 0.5474(3) 0.1776(3) 0.55883(10) Uani 0.0283(9) 2 1 d . . .
O5 O 0.2705(6) 0.7267(7) 0.5520(2) Uani 0.160(3) 2 1 d . . .
C45 C 0.1229(10) 0.6650(8) 0.5375(3) Uani 0.154(5) 2 1 d . . .
C46 C 0.0288(7) 0.7627(9) 0.5511(3) Uani 0.149(4) 2 1 d . . .
C47 C 0.1189(9) 0.8595(10) 0.5837(4) Uani 0.241(6) 2 1 d . . .
C48 C 0.2517(7) 0.8058(9) 0.5945(2) Uani 0.163(5) 2 1 d . . .
H1c2 H 1.105065 0.36967 0.804259 Uiso 0.0184 2 1 d . . .
H1c3 H 1.261005 0.501127 0.861379 Uiso 0.0183 2 1 d . . .
H1c4 H 1.188327 0.591283 0.93853 Uiso 0.018 2 1 d . . .
H1c13 H 0.934034 0.374357 1.057834 Uiso 0.0286 2 1 d . . .
H2c13 H 0.84562 0.363695 1.105418 Uiso 0.0286 2 1 d . . .
H3c13 H 0.77771 0.321196 1.047832 Uiso 0.0286 2 1 d . . .
H1c12 H 0.606284 0.6194 1.071727 Uiso 0.0266 2 1 d . . .
H2c12 H 0.569111 0.479823 1.049621 Uiso 0.0266 2 1 d . . .
H3c12 H 0.638406 0.498904 1.109234 Uiso 0.0266 2 1 d . . .
H1c11 H 0.852792 0.701441 1.08207 Uiso 0.0326 2 1 d . . .
H2c11 H 0.889543 0.596487 1.126718 Uiso 0.0326 2 1 d . . .
H3c11 H 0.980033 0.605838 1.079696 Uiso 0.0326 2 1 d . . .
H1c7 H 0.81503 0.746954 0.906054 Uiso 0.0317 2 1 d . . .
H2c7 H 0.706562 0.640626 0.881848 Uiso 0.0317 2 1 d . . .
H3c7 H 0.656939 0.784876 0.884926 Uiso 0.0317 2 1 d . . .
H1c9 H 0.48509 0.671133 0.987044 Uiso 0.0271 2 1 d . . .
H2c9 H 0.46631 0.738972 0.931019 Uiso 0.0271 2 1 d . . .
H3c9 H 0.491675 0.589101 0.935311 Uiso 0.0271 2 1 d . . .
H1c8 H 0.821339 0.82608 0.995358 Uiso 0.0346 2 1 d . . .
H2c8 H 0.670592 0.887169 0.977818 Uiso 0.0346 2 1 d . . .
H3c8 H 0.697189 0.797916 1.028415 Uiso 0.0346 2 1 d . . .
H1c16 H 0.615605 0.18171 0.681295 Uiso 0.0202 2 1 d . . .
H1c15 H 0.880048 0.085238 0.674156 Uiso 0.0206 2 1 d . . .
H1c31 H 0.758774 -0.14214 0.657477 Uiso 0.0282 2 1 d . . .
H1c32 H 0.907097 -0.32516 0.672293 Uiso 0.0347 2 1 d . . .
H1c33 H 1.007413 -0.3809 0.759244 Uiso 0.0326 2 1 d . . .
H1c34 H 0.957337 -0.256942 0.831718 Uiso 0.0303 2 1 d . . .
H1c35 H 0.81128 -0.073332 0.817503 Uiso 0.0269 2 1 d . . .
H1c37 H 0.47607 0.181736 0.761902 Uiso 0.0349 2 1 d . . .
H1c38 H 0.241926 0.138623 0.77451 Uiso 0.0451 2 1 d . . .
H1c39 H 0.146254 -0.068711 0.761265 Uiso 0.0512 2 1 d . . .
H1c40 H 0.287127 -0.234798 0.733697 Uiso 0.065 2 1 d . . .
H1c41 H 0.524733 -0.193572 0.721643 Uiso 0.0505 2 1 d . . .
H1c19 H 1.041724 0.124229 0.618484 Uiso 0.0438 2 1 d . . .
H1c20 H 1.28135 0.155079 0.611098 Uiso 0.0638 2 1 d . . .
H1c21 H 1.404169 0.33717 0.647875 Uiso 0.0521 2 1 d . . .
H1c22 H 1.285346 0.489732 0.694707 Uiso 0.0437 2 1 d . . .
H1c23 H 1.044033 0.460774 0.702266 Uiso 0.031 2 1 d . . .
H1c25 H 0.656265 0.434632 0.69294 Uiso 0.0232 2 1 d . . .
H1c26 H 0.525041 0.597772 0.642562 Uiso 0.0309 2 1 d . . .
H1c27 H 0.563425 0.640061 0.555457 Uiso 0.0372 2 1 d . . .
H1c28 H 0.736201 0.523067 0.518359 Uiso 0.0431 2 1 d . . .
H1c29 H 0.869679 0.360669 0.567962 Uiso 0.0333 2 1 d . . .
H1c43 H 0.670739 -0.022398 0.514624 Uiso 0.0395 2 1 d . . .
H2c43 H 0.697311 -0.115083 0.564151 Uiso 0.0395 2 1 d . . .
H3c43 H 0.541288 -0.081334 0.53845 Uiso 0.0395 2 1 d . . .
H1c44 H 0.591817 0.214393 0.530546 Uiso 0.034 2 1 d . . .
H2c44 H 0.454533 0.145885 0.544561 Uiso 0.034 2 1 d . . .
H3c44 H 0.538629 0.242682 0.585254 Uiso 0.034 2 1 d . . .
H1c45 H 0.10485 0.649186 0.499717 Uiso 0.1851 2 1 d . . .
H2c45 H 0.115928 0.590132 0.559476 Uiso 0.1851 2 1 d . . .
H1c46 H -0.037499 0.725406 0.571996 Uiso 0.1793 2 1 d . . .
H2c46 H -0.017678 0.803154 0.519053 Uiso 0.1793 2 1 d . . .
H1c47 H 0.1236 0.937449 0.563382 Uiso 0.289 2 1 d . . .
H2c47 H 0.081857 0.87401 0.61661 Uiso 0.289 2 1 d . . .
H1c48 H 0.258086 0.754919 0.626521 Uiso 0.1953 2 1 d . . .
H2c48 H 0.322121 0.873226 0.597987 Uiso 0.1953 2 1 d . . .
H1n2 H 1.00012 0.596725 0.995356 Uiso 0.0185 2 1 d . . .
H1n3 H 0.762156 0.29245 0.829178 Uiso 0.0176 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 Cl2 . . 2.2453(8) ?
Fe1 Cl1 . . 2.2389(8) ?
Fe1 P1 . . 2.4150(8) ?
Fe1 N1 . . 2.120(2) ?
Cl2 N1 . . 3.473(2) ?
Cl2 N2 . 2_747 3.4178(19) ?
Cl1 N3 . . 3.416(2) ?
P1 N2 . . 1.704(2) ?
P1 C10 . . 1.868(2) ?
P1 C6 . . 1.868(2) ?
P2 O1 . . 1.6392(18) ?
P2 O2 . . 1.6426(17) ?
P2 N3 . . 1.686(2) ?
O1 C17 . . 1.453(3) ?
O2 C14 . . 1.446(3) ?
O4 C16 . . 1.421(3) ?
O4 C42 . . 1.427(3) ?
O3 C15 . . 1.418(3) ?
O3 C42 . . 1.448(3) ?
N1 C1 . . 1.363(3) ?
N1 C5 . . 1.357(3) ?
N2 C5 . . 1.391(3) ?
N2 H1n2 . . 0.87 ?
N3 C1 . . 1.379(3) ?
N3 H1n3 . . 0.87 ?
C1 C2 . . 1.394(3) ?
C2 C3 . . 1.379(3) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.385(3) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.402(3) ?
C4 H1c4 . . 0.96 ?
C10 C13 . . 1.524(3) ?
C10 C12 . . 1.542(4) ?
C10 C11 . . 1.535(3) ?
C13 H1c13 . . 0.96 ?
C13 H2c13 . . 0.96 ?
C13 H3c13 . . 0.96 ?
C12 H1c12 . . 0.96 ?
C12 H2c12 . . 0.96 ?
C12 H3c12 . . 0.96 ?
C11 H1c11 . . 0.96 ?
C11 H2c11 . . 0.96 ?
C11 H3c11 . . 0.96 ?
C6 C7 . . 1.533(4) ?
C6 C9 . . 1.544(3) ?
C6 C8 . . 1.536(3) ?
C7 H1c7 . . 0.96 ?
C7 H2c7 . . 0.96 ?
C7 H3c7 . . 0.96 ?
C9 H1c9 . . 0.96 ?
C9 H2c9 . . 0.96 ?
C9 H3c9 . . 0.96 ?
C8 H1c8 . . 0.96 ?
C8 H2c8 . . 0.96 ?
C8 H3c8 . . 0.96 ?
C17 C16 . . 1.560(3) ?
C17 C30 . . 1.529(3) ?
C17 C36 . . 1.536(4) ?
C16 C15 . . 1.535(4) ?
C16 H1c16 . . 0.96 ?
C15 C14 . . 1.559(3) ?
C15 H1c15 . . 0.96 ?
C14 C18 . . 1.537(4) ?
C14 C24 . . 1.536(3) ?
C30 C31 . . 1.395(4) ?
C30 C35 . . 1.398(3) ?
C31 C32 . . 1.399(4) ?
C31 H1c31 . . 0.96 ?
C32 C33 . . 1.378(4) ?
C32 H1c32 . . 0.96 ?
C33 C34 . . 1.383(4) ?
C33 H1c33 . . 0.96 ?
C34 C35 . . 1.392(4) ?
C34 H1c34 . . 0.96 ?
C35 H1c35 . . 0.96 ?
C36 C37 . . 1.385(4) ?
C36 C41 . . 1.381(4) ?
C37 C38 . . 1.385(4) ?
C37 H1c37 . . 0.96 ?
C38 C39 . . 1.372(5) ?
C38 H1c38 . . 0.96 ?
C39 C40 . . 1.377(5) ?
C39 H1c39 . . 0.96 ?
C40 C41 . . 1.403(5) ?
C40 H1c40 . . 0.96 ?
C41 H1c41 . . 0.96 ?
C18 C19 . . 1.389(4) ?
C18 C23 . . 1.392(4) ?
C19 C20 . . 1.379(5) ?
C19 H1c19 . . 0.96 ?
C20 C21 . . 1.378(5) ?
C20 H1c20 . . 0.96 ?
C21 C22 . . 1.389(5) ?
C21 H1c21 . . 0.96 ?
C22 C23 . . 1.387(4) ?
C22 H1c22 . . 0.96 ?
C23 H1c23 . . 0.96 ?
C24 C25 . . 1.385(4) ?
C24 C29 . . 1.387(4) ?
C25 C26 . . 1.399(4) ?
C25 H1c25 . . 0.96 ?
C26 C27 . . 1.366(4) ?
C26 H1c26 . . 0.96 ?
C27 C28 . . 1.384(5) ?
C27 H1c27 . . 0.96 ?
C28 C29 . . 1.393(4) ?
C28 H1c28 . . 0.96 ?
C29 H1c29 . . 0.96 ?
C42 C43 . . 1.523(4) ?
C42 C44 . . 1.507(4) ?
C43 H1c43 . . 0.96 ?
C43 H2c43 . . 0.96 ?
C43 H3c43 . . 0.96 ?
C44 H1c44 . . 0.96 ?
C44 H2c44 . . 0.96 ?
C44 H3c44 . . 0.96 ?
O5 C45 . . 1.534(11) ?
O5 C48 . . 1.382(10) ?
C45 C46 . . 1.422(12) ?
C45 H1c45 . . 0.96 ?
C45 H2c45 . . 0.96 ?
C46 C47 . . 1.486(12) ?
C46 H1c46 . . 0.96 ?
C46 H2c46 . . 0.96 ?
C47 C48 . . 1.368(11) ?
C47 H1c47 . . 0.96 ?
C47 H2c47 . . 0.96 ?
C48 H1c48 . . 0.96 ?
C48 H2c48 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 Fe1 Cl1 . . . 115.70(3) ?
Cl2 Fe1 P1 . . . 118.84(3) ?
Cl2 Fe1 N1 . . . 105.40(5) ?
Cl1 Fe1 P1 . . . 118.91(3) ?
Cl1 Fe1 N1 . . . 109.61(5) ?
P1 Fe1 N1 . . . 80.43(5) ?
Fe1 Cl2 N1 . . . 36.05(3) ?
Fe1 Cl2 N2 . . 2_747 125.77(4) ?
N1 Cl2 N2 . . 2_747 97.02(5) ?
Fe1 Cl1 N3 . . . 62.71(4) ?
Fe1 P1 N2 . . . 96.31(7) ?
Fe1 P1 C10 . . . 121.94(8) ?
Fe1 P1 C6 . . . 112.47(8) ?
N2 P1 C10 . . . 103.13(10) ?
N2 P1 C6 . . . 105.97(11) ?
C10 P1 C6 . . . 113.50(11) ?
O1 P2 O2 . . . 100.43(9) ?
O1 P2 N3 . . . 90.85(9) ?
O2 P2 N3 . . . 96.90(9) ?
P2 O1 C17 . . . 122.15(15) ?
P2 O2 C14 . . . 123.49(14) ?
C16 O4 C42 . . . 106.96(19) ?
C15 O3 C42 . . . 108.8(2) ?
Fe1 N1 Cl2 . . . 38.56(3) ?
Fe1 N1 C1 . . . 121.54(14) ?
Fe1 N1 C5 . . . 119.81(16) ?
Cl2 N1 C1 . . . 103.16(13) ?
Cl2 N1 C5 . . . 119.86(14) ?
C1 N1 C5 . . . 118.14(19) ?
Cl2 N2 P1 2_757 . . 133.95(10) ?
Cl2 N2 C5 2_757 . . 102.96(13) ?
Cl2 N2 H1n2 2_757 . . 17.32 ?
P1 N2 C5 . . . 122.50(15) ?
P1 N2 H1n2 . . . 118.75 ?
C5 N2 H1n2 . . . 118.75 ?
Cl1 N3 P2 . . . 128.75(9) ?
Cl1 N3 C1 . . . 103.97(14) ?
Cl1 N3 H1n3 . . . 16.68 ?
P2 N3 C1 . . . 126.17(17) ?
P2 N3 H1n3 . . . 116.91 ?
C1 N3 H1n3 . . . 116.91 ?
N1 C1 N3 . . . 114.9(2) ?
N1 C1 C2 . . . 122.39(19) ?
N3 C1 C2 . . . 122.7(2) ?
C1 C2 C3 . . . 118.2(2) ?
C1 C2 H1c2 . . . 120.89 ?
C3 C2 H1c2 . . . 120.89 ?
C2 C3 C4 . . . 121.0(2) ?
C2 C3 H1c3 . . . 119.51 ?
C4 C3 H1c3 . . . 119.52 ?
C3 C4 C5 . . . 117.8(2) ?
C3 C4 H1c4 . . . 121.09 ?
C5 C4 H1c4 . . . 121.09 ?
N1 C5 N2 . . . 116.8(2) ?
N1 C5 C4 . . . 122.4(2) ?
N2 C5 C4 . . . 120.79(19) ?
P1 C10 C13 . . . 105.87(16) ?
P1 C10 C12 . . . 108.59(15) ?
P1 C10 C11 . . . 114.91(18) ?
C13 C10 C12 . . . 109.1(2) ?
C13 C10 C11 . . . 108.83(19) ?
C12 C10 C11 . . . 109.4(2) ?
C10 C13 H1c13 . . . 109.47 ?
C10 C13 H2c13 . . . 109.47 ?
C10 C13 H3c13 . . . 109.47 ?
H1c13 C13 H2c13 . . . 109.47 ?
H1c13 C13 H3c13 . . . 109.47 ?
H2c13 C13 H3c13 . . . 109.47 ?
C10 C12 H1c12 . . . 109.47 ?
C10 C12 H2c12 . . . 109.47 ?
C10 C12 H3c12 . . . 109.47 ?
H1c12 C12 H2c12 . . . 109.47 ?
H1c12 C12 H3c12 . . . 109.47 ?
H2c12 C12 H3c12 . . . 109.47 ?
C10 C11 H1c11 . . . 109.47 ?
C10 C11 H2c11 . . . 109.47 ?
C10 C11 H3c11 . . . 109.47 ?
H1c11 C11 H2c11 . . . 109.47 ?
H1c11 C11 H3c11 . . . 109.47 ?
H2c11 C11 H3c11 . . . 109.47 ?
P1 C6 C7 . . . 106.48(17) ?
P1 C6 C9 . . . 108.20(16) ?
P1 C6 C8 . . . 114.43(16) ?
C7 C6 C9 . . . 108.6(2) ?
C7 C6 C8 . . . 108.1(2) ?
C9 C6 C8 . . . 110.8(2) ?
C6 C7 H1c7 . . . 109.47 ?
C6 C7 H2c7 . . . 109.47 ?
C6 C7 H3c7 . . . 109.47 ?
H1c7 C7 H2c7 . . . 109.47 ?
H1c7 C7 H3c7 . . . 109.47 ?
H2c7 C7 H3c7 . . . 109.47 ?
C6 C9 H1c9 . . . 109.47 ?
C6 C9 H2c9 . . . 109.47 ?
C6 C9 H3c9 . . . 109.47 ?
H1c9 C9 H2c9 . . . 109.47 ?
H1c9 C9 H3c9 . . . 109.47 ?
H2c9 C9 H3c9 . . . 109.47 ?
C6 C8 H1c8 . . . 109.47 ?
C6 C8 H2c8 . . . 109.47 ?
C6 C8 H3c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 109.47 ?
H1c8 C8 H3c8 . . . 109.47 ?
H2c8 C8 H3c8 . . . 109.47 ?
O1 C17 C16 . . . 105.49(18) ?
O1 C17 C30 . . . 108.87(17) ?
O1 C17 C36 . . . 104.71(19) ?
C16 C17 C30 . . . 116.3(2) ?
C16 C17 C36 . . . 108.67(18) ?
C30 C17 C36 . . . 112.0(2) ?
O4 C16 C17 . . . 110.41(18) ?
O4 C16 C15 . . . 103.82(19) ?
O4 C16 H1c16 . . . 115.22 ?
C17 C16 C15 . . . 116.35(19) ?
C17 C16 H1c16 . . . 102.37 ?
C15 C16 H1c16 . . . 109.14 ?
O3 C15 C16 . . . 105.14(18) ?
O3 C15 C14 . . . 112.58(19) ?
O3 C15 H1c15 . . . 112.75 ?
C16 C15 C14 . . . 115.7(2) ?
C16 C15 H1c15 . . . 109.4 ?
C14 C15 H1c15 . . . 101.44 ?
O2 C14 C15 . . . 106.85(19) ?
O2 C14 C18 . . . 108.86(18) ?
O2 C14 C24 . . . 104.97(18) ?
C15 C14 C18 . . . 111.8(2) ?
C15 C14 C24 . . . 114.06(18) ?
C18 C14 C24 . . . 110.0(2) ?
C17 C30 C31 . . . 123.2(2) ?
C17 C30 C35 . . . 118.4(2) ?
C31 C30 C35 . . . 118.4(2) ?
C30 C31 C32 . . . 120.8(2) ?
C30 C31 H1c31 . . . 119.59 ?
C32 C31 H1c31 . . . 119.59 ?
C31 C32 C33 . . . 119.9(3) ?
C31 C32 H1c32 . . . 120.06 ?
C33 C32 H1c32 . . . 120.06 ?
C32 C33 C34 . . . 120.1(2) ?
C32 C33 H1c33 . . . 119.97 ?
C34 C33 H1c33 . . . 119.97 ?
C33 C34 C35 . . . 120.3(2) ?
C33 C34 H1c34 . . . 119.84 ?
C35 C34 H1c34 . . . 119.84 ?
C30 C35 C34 . . . 120.5(2) ?
C30 C35 H1c35 . . . 119.73 ?
C34 C35 H1c35 . . . 119.73 ?
C17 C36 C37 . . . 119.5(2) ?
C17 C36 C41 . . . 121.7(2) ?
C37 C36 C41 . . . 118.8(3) ?
C36 C37 C38 . . . 120.3(3) ?
C36 C37 H1c37 . . . 119.84 ?
C38 C37 H1c37 . . . 119.84 ?
C37 C38 C39 . . . 121.3(3) ?
C37 C38 H1c38 . . . 119.33 ?
C39 C38 H1c38 . . . 119.33 ?
C38 C39 C40 . . . 118.8(3) ?
C38 C39 H1c39 . . . 120.6 ?
C40 C39 H1c39 . . . 120.6 ?
C39 C40 C41 . . . 120.5(3) ?
C39 C40 H1c40 . . . 119.76 ?
C41 C40 H1c40 . . . 119.76 ?
C36 C41 C40 . . . 120.3(3) ?
C36 C41 H1c41 . . . 119.86 ?
C40 C41 H1c41 . . . 119.86 ?
C14 C18 C19 . . . 123.0(2) ?
C14 C18 C23 . . . 117.6(2) ?
C19 C18 C23 . . . 119.4(3) ?
C18 C19 C20 . . . 119.7(3) ?
C18 C19 H1c19 . . . 120.14 ?
C20 C19 H1c19 . . . 120.14 ?
C19 C20 C21 . . . 121.4(3) ?
C19 C20 H1c20 . . . 119.3 ?
C21 C20 H1c20 . . . 119.3 ?
C20 C21 C22 . . . 119.1(3) ?
C20 C21 H1c21 . . . 120.44 ?
C22 C21 H1c21 . . . 120.44 ?
C21 C22 C23 . . . 120.1(3) ?
C21 C22 H1c22 . . . 119.94 ?
C23 C22 H1c22 . . . 119.94 ?
C18 C23 C22 . . . 120.3(3) ?
C18 C23 H1c23 . . . 119.87 ?
C22 C23 H1c23 . . . 119.87 ?
C14 C24 C25 . . . 120.6(2) ?
C14 C24 C29 . . . 119.6(2) ?
C25 C24 C29 . . . 119.8(2) ?
C24 C25 C26 . . . 120.0(2) ?
C24 C25 H1c25 . . . 119.99 ?
C26 C25 H1c25 . . . 119.99 ?
C25 C26 C27 . . . 120.3(3) ?
C25 C26 H1c26 . . . 119.84 ?
C27 C26 H1c26 . . . 119.84 ?
C26 C27 C28 . . . 119.7(3) ?
C26 C27 H1c27 . . . 120.16 ?
C28 C27 H1c27 . . . 120.16 ?
C27 C28 C29 . . . 120.9(3) ?
C27 C28 H1c28 . . . 119.57 ?
C29 C28 H1c28 . . . 119.56 ?
C24 C29 C28 . . . 119.3(3) ?
C24 C29 H1c29 . . . 120.36 ?
C28 C29 H1c29 . . . 120.35 ?
O4 C42 O3 . . . 105.07(19) ?
O4 C42 C43 . . . 108.4(2) ?
O4 C42 C44 . . . 112.0(2) ?
O3 C42 C43 . . . 108.6(2) ?
O3 C42 C44 . . . 110.2(2) ?
C43 C42 C44 . . . 112.3(2) ?
C42 C43 H1c43 . . . 109.47 ?
C42 C43 H2c43 . . . 109.47 ?
C42 C43 H3c43 . . . 109.47 ?
H1c43 C43 H2c43 . . . 109.47 ?
H1c43 C43 H3c43 . . . 109.47 ?
H2c43 C43 H3c43 . . . 109.47 ?
C42 C44 H1c44 . . . 109.47 ?
C42 C44 H2c44 . . . 109.47 ?
C42 C44 H3c44 . . . 109.47 ?
H1c44 C44 H2c44 . . . 109.47 ?
H1c44 C44 H3c44 . . . 109.47 ?
H2c44 C44 H3c44 . . . 109.47 ?
C45 O5 C48 . . . 102.4(6) ?
O5 C45 C46 . . . 103.3(6) ?
O5 C45 H1c45 . . . 109.47 ?
O5 C45 H2c45 . . . 109.47 ?
C46 C45 H1c45 . . . 109.47 ?
C46 C45 H2c45 . . . 109.47 ?
H1c45 C45 H2c45 . . . 114.99 ?
C45 C46 C47 . . . 106.3(6) ?
C45 C46 H1c46 . . . 109.47 ?
C45 C46 H2c46 . . . 109.47 ?
C47 C46 H1c46 . . . 109.47 ?
C47 C46 H2c46 . . . 109.47 ?
H1c46 C46 H2c46 . . . 112.43 ?
C46 C47 C48 . . . 106.1(8) ?
C46 C47 H1c47 . . . 109.47 ?
C46 C47 H2c47 . . . 109.47 ?
C48 C47 H1c47 . . . 109.47 ?
C48 C47 H2c47 . . . 109.47 ?
H1c47 C47 H2c47 . . . 112.67 ?
O5 C48 C47 . . . 107.7(6) ?
O5 C48 H1c48 . . . 109.47 ?
O5 C48 H2c48 . . . 109.47 ?
C47 C48 H1c48 . . . 109.47 ?
C47 C48 H2c48 . . . 109.47 ?
H1c48 C48 H2c48 . . . 111.21 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    'Air-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_Fe_PNP_TAD_iPr_Br2_CO
_database_code_depnum_ccdc_archive 'CCDC 1032900'
_audit_update_record             
;
2014-11-05 deposited with the CCDC.
2015-06-15 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C51 H63 Br2 Fe1 N3 O7 P2'
_chemical_formula_weight         1107.7
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ad

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 41'
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_Int_Tables_number      76

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -y,x,z+1/4
4 y,-x,z+3/4

_cell_length_a                   22.454(4)
_cell_length_b                   22.454(4)
_cell_length_c                   10.598(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5343(2)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.969(5) 1 0 0 0 1 0 0 0 1
2 0.031(5) -1 0 0 0 -1 0 0 0 -1

_cell_formula_units_Z            4

_cell_measurement_reflns_used    9450
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      28.0
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2288

_exptl_absorpt_coefficient_mu    1.888
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'dark blue'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.78
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            138990
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_full        30.11
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             15648
_reflns_number_gt                13207
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_gt          0.0462
_refine_ls_R_factor_all          0.0487
_refine_ls_wR_factor_ref         0.0475
_refine_ls_goodness_of_fit_ref   1.77
_refine_ls_goodness_of_fit_gt    1.89
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         15648
_refine_ls_number_parameters     604
_refine_ls_number_restraints     2
_refine_ls_number_constraints    245
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0453
_refine_ls_shift/su_mean         0.0026
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;  7419 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.031(5)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Br -0.2901 2.4595 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Fe 0.3463 0.8444 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2014)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  "Jana2006 (Petříček et al., 2014)"
_computing_molecular_graphics    Mercury
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
N2 . H1n2 . 0.87 0.001
N3 . H1n3 . 0.87 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.735874(13) 0.240853(13) 0.20664(4) Uani 0.04053(10) 4 1 d . . .
Br2 Br 0.807475(11) 0.442326(11) 0.11528(3) Uani 0.02638(8) 4 1 d . . .
Fe1 Fe 0.769543(17) 0.342612(17) 0.16294(5) Uani 0.02774(11) 4 1 d . . .
P1 P 0.69051(4) 0.35289(4) 0.03305(12) Uani 0.0516(3) 4 1 d . . .
P2 P 0.85874(3) 0.32462(3) 0.24025(7) Uani 0.01957(17) 4 1 d . . .
O1 O 0.86489(8) 0.26441(7) 0.31974(17) Uani 0.0204(5) 4 1 d . . .
O2 O 0.90102(8) 0.37078(8) 0.31024(17) Uani 0.0218(5) 4 1 d . . .
O3 O 1.00915(8) 0.24377(7) 0.46936(17) Uani 0.0221(5) 4 1 d . . .
O4 O 0.97539(8) 0.31801(8) 0.59847(17) Uani 0.0230(5) 4 1 d . . .
O5 O 0.71316(11) 0.38743(12) 0.3910(3) Uani 0.0614(10) 4 1 d . . .
O6 O 0.67126(10) 0.01832(10) 0.2714(2) Uani 0.0427(7) 4 1 d . . .
O7 O 0.63619(19) 0.27963(16) -0.2915(4) Uani 0.0931(15) 4 1 d . . .
N1 N 0.80709(11) 0.31116(10) 0.0058(2) Uani 0.0300(7) 4 1 d . . .
N2 N 0.71441(14) 0.31104(13) -0.0877(3) Uani 0.0544(11) 4 1 d . . .
N3 N 0.89782(9) 0.31586(10) 0.1082(2) Uani 0.0234(6) 4 1 d . . .
C5 C 0.77320(16) 0.29576(13) -0.0959(3) Uani 0.0421(10) 4 1 d . . .
C4 C 0.7970(2) 0.26701(14) -0.1999(3) Uani 0.0518(13) 4 1 d . . .
C3 C 0.8569(2) 0.25542(14) -0.2011(3) Uani 0.0470(12) 4 1 d . . .
C2 C 0.89323(16) 0.27216(13) -0.1012(3) Uani 0.0357(10) 4 1 d . . .
C1 C 0.86593(13) 0.29905(11) 0.0005(3) Uani 0.0275(8) 4 1 d . . .
C6 C 0.61382(18) 0.3261(2) 0.0652(7) Uani 0.088(2) 4 1 d . . .
C7 C 0.5994(3) 0.2658(3) 0.0148(5) Uani 0.101(2) 4 1 d . . .
C8 C 0.5982(2) 0.3349(3) 0.1991(8) Uani 0.097(3) 4 1 d . . .
C9 C 0.67815(17) 0.42722(16) -0.0452(5) Uani 0.0603(15) 4 1 d . . .
C10 C 0.6448(2) 0.4258(2) -0.1693(6) Uani 0.083(2) 4 1 d . . .
C11 C 0.65089(18) 0.4694(2) 0.0580(6) Uani 0.081(2) 4 1 d . . .
C12 C 0.91729(11) 0.22865(10) 0.3467(2) Uani 0.0206(7) 4 1 d . . .
C13 C 0.96417(10) 0.27295(10) 0.4007(2) Uani 0.0182(6) 4 1 d . . .
C14 C 0.93488(11) 0.31489(10) 0.4960(2) Uani 0.0191(7) 4 1 d . . .
C15 C 0.92080(11) 0.37799(10) 0.4409(2) Uani 0.0198(7) 4 1 d . . .
C16 C 0.93733(12) 0.19563(10) 0.2292(3) Uani 0.0222(7) 4 1 d . . .
C17 C 0.99674(12) 0.19295(11) 0.1934(3) Uani 0.0262(8) 4 1 d . . .
C18 C 1.01429(14) 0.15964(14) 0.0879(3) Uani 0.0362(9) 4 1 d . . .
C19 C 0.97210(16) 0.12967(14) 0.0188(3) Uani 0.0414(11) 4 1 d . . .
C20 C 0.91288(16) 0.13248(15) 0.0531(3) Uani 0.0452(11) 4 1 d . . .
C21 C 0.89516(13) 0.16482(13) 0.1586(3) Uani 0.0327(9) 4 1 d . . .
C22 C 0.89645(12) 0.18383(11) 0.4468(3) Uani 0.0233(7) 4 1 d . . .
C27 C 0.93586(13) 0.14109(12) 0.4933(3) Uani 0.0342(9) 4 1 d . . .
C26 C 0.91903(15) 0.10231(13) 0.5878(3) Uani 0.0400(10) 4 1 d . . .
C25 C 0.86186(15) 0.10517(13) 0.6362(3) Uani 0.0401(10) 4 1 d . . .
C24 C 0.82177(15) 0.14461(12) 0.5880(3) Uani 0.0358(9) 4 1 d . . .
C23 C 0.83868(12) 0.18462(11) 0.4938(3) Uani 0.0252(7) 4 1 d . . .
C28 C 0.97636(11) 0.41683(10) 0.4315(2) Uani 0.0194(7) 4 1 d . . .
C29 C 0.99953(12) 0.44331(11) 0.5407(3) Uani 0.0238(7) 4 1 d . . .
C30 C 1.05103(12) 0.47705(11) 0.5356(3) Uani 0.0267(8) 4 1 d . . .
C31 C 1.08018(12) 0.48540(12) 0.4219(3) Uani 0.0290(8) 4 1 d . . .
C32 C 1.05735(12) 0.46048(12) 0.3131(3) Uani 0.0282(8) 4 1 d . . .
C33 C 1.00548(12) 0.42566(11) 0.3172(3) Uani 0.0236(7) 4 1 d . . .
C34 C 0.87274(11) 0.40953(11) 0.5177(3) Uani 0.0236(7) 4 1 d . . .
C39 C 0.86229(13) 0.39488(12) 0.6428(3) Uani 0.0297(8) 4 1 d . . .
C38 C 0.81965(15) 0.42517(13) 0.7134(4) Uani 0.0402(10) 4 1 d . . .
C37 C 0.78767(16) 0.47096(14) 0.6563(4) Uani 0.0464(11) 4 1 d . . .
C36 C 0.79922(15) 0.48677(14) 0.5336(4) Uani 0.0439(11) 4 1 d . . .
C35 C 0.84133(13) 0.45641(12) 0.4627(3) Uani 0.0313(9) 4 1 d . . .
C40 C 1.02488(12) 0.27946(12) 0.5776(3) Uani 0.0265(8) 4 1 d . . .
C41 C 1.08046(14) 0.31534(13) 0.5479(3) Uani 0.0374(10) 4 1 d . . .
C42 C 1.03239(16) 0.23856(14) 0.6885(3) Uani 0.0421(11) 4 1 d . . .
C43 C 0.73545(13) 0.37010(14) 0.3013(4) Uani 0.0404(11) 4 1 d . . .
C44 C 0.67715(16) 0.07944(15) 0.3002(4) Uani 0.0513(13) 4 1 d . . .
C45 C 0.63256(18) 0.11103(17) 0.2144(6) Uani 0.091(2) 4 1 d . . .
C46 C 0.5914(2) 0.06577(19) 0.1733(4) Uani 0.0644(15) 4 1 d . . .
C47 C 0.62367(14) 0.01005(17) 0.1804(3) Uani 0.0447(11) 4 1 d . . .
C48 C 0.6063(3) 0.2218(2) -0.3150(7) Uani 0.100(3) 4 1 d . . .
C49 C 0.6271(2) 0.2018(2) -0.4381(6) Uani 0.085(2) 4 1 d . . .
C50 C 0.6403(6) 0.2569(4) -0.4979(11) Uani 0.262(8) 4 1 d . . .
C51 C 0.6544(3) 0.3010(3) -0.4124(5) Uani 0.110(3) 4 1 d . . .
H1c4 H 0.772181 0.255478 -0.269426 Uiso 0.0622 4 1 d . . .
H1c3 H 0.874106 0.235359 -0.27238 Uiso 0.0564 4 1 d . . .
H1c2 H 0.935429 0.265326 -0.102882 Uiso 0.0428 4 1 d . . .
H1c6 H 0.587757 0.350909 0.016227 Uiso 0.106 4 1 d . . .
H1c7 H 0.604904 0.26547 -0.075017 Uiso 0.1215 4 1 d . . .
H2c7 H 0.625346 0.236843 0.05276 Uiso 0.1215 4 1 d . . .
H3c7 H 0.558811 0.256127 0.034313 Uiso 0.1215 4 1 d . . .
H1c8 H 0.618311 0.305625 0.249566 Uiso 0.1159 4 1 d . . .
H2c8 H 0.610286 0.374024 0.225248 Uiso 0.1159 4 1 d . . .
H3c8 H 0.555975 0.330778 0.209589 Uiso 0.1159 4 1 d . . .
H1c9 H 0.715627 0.44268 -0.07395 Uiso 0.0723 4 1 d . . .
H1c10 H 0.665664 0.40075 -0.227987 Uiso 0.0997 4 1 d . . .
H2c10 H 0.605455 0.410245 -0.155847 Uiso 0.0997 4 1 d . . .
H3c10 H 0.64207 0.465385 -0.202909 Uiso 0.0997 4 1 d . . .
H1c11 H 0.667642 0.459834 0.138809 Uiso 0.0972 4 1 d . . .
H2c11 H 0.659868 0.510056 0.037379 Uiso 0.0972 4 1 d . . .
H3c11 H 0.608482 0.464099 0.060777 Uiso 0.0972 4 1 d . . .
H1c13 H 0.980406 0.293395 0.328989 Uiso 0.0219 4 1 d . . .
H1c14 H 0.896587 0.299957 0.520973 Uiso 0.0229 4 1 d . . .
H1c17 H 1.026136 0.21413 0.241535 Uiso 0.0314 4 1 d . . .
H1c18 H 1.055503 0.157803 0.064046 Uiso 0.0434 4 1 d . . .
H1c19 H 0.983834 0.106715 -0.053493 Uiso 0.0496 4 1 d . . .
H1c20 H 0.883577 0.111904 0.003546 Uiso 0.0542 4 1 d . . .
H1c21 H 0.85395 0.165867 0.182587 Uiso 0.0392 4 1 d . . .
H1c27 H 0.975357 0.138643 0.459064 Uiso 0.0411 4 1 d . . .
H1c26 H 0.946799 0.073502 0.619666 Uiso 0.0479 4 1 d . . .
H1c25 H 0.850422 0.079263 0.70408 Uiso 0.0481 4 1 d . . .
H1c24 H 0.781598 0.144877 0.61897 Uiso 0.0429 4 1 d . . .
H1c23 H 0.810345 0.212746 0.461408 Uiso 0.0302 4 1 d . . .
H1c29 H 0.979448 0.437987 0.619861 Uiso 0.0286 4 1 d . . .
H1c30 H 1.066602 0.494727 0.611199 Uiso 0.032 4 1 d . . .
H1c31 H 1.116162 0.508448 0.418738 Uiso 0.0348 4 1 d . . .
H1c32 H 1.077115 0.467015 0.233984 Uiso 0.0338 4 1 d . . .
H1c33 H 0.990152 0.408007 0.241366 Uiso 0.0283 4 1 d . . .
H1c39 H 0.884776 0.363389 0.681323 Uiso 0.0356 4 1 d . . .
H1c38 H 0.812433 0.414672 0.799875 Uiso 0.0482 4 1 d . . .
H1c37 H 0.757379 0.491578 0.702992 Uiso 0.0557 4 1 d . . .
H1c36 H 0.777827 0.51933 0.496247 Uiso 0.0527 4 1 d . . .
H1c35 H 0.848797 0.467549 0.37673 Uiso 0.0375 4 1 d . . .
H1c41 H 1.11237 0.288782 0.526269 Uiso 0.0449 4 1 d . . .
H2c41 H 1.072618 0.341511 0.478237 Uiso 0.0449 4 1 d . . .
H3c41 H 1.091532 0.338412 0.620479 Uiso 0.0449 4 1 d . . .
H1c42 H 1.065942 0.212916 0.674401 Uiso 0.0505 4 1 d . . .
H2c42 H 1.038924 0.26171 0.763378 Uiso 0.0505 4 1 d . . .
H3c42 H 0.997095 0.214905 0.69862 Uiso 0.0505 4 1 d . . .
H1c44 H 0.716749 0.092421 0.279989 Uiso 0.0616 4 1 d . . .
H2c44 H 0.666446 0.086041 0.386794 Uiso 0.0616 4 1 d . . .
H1c45 H 0.611513 0.140739 0.261905 Uiso 0.1089 4 1 d . . .
H2c45 H 0.653035 0.127177 0.142629 Uiso 0.1089 4 1 d . . .
H1c46 H 0.557995 0.064532 0.229634 Uiso 0.0773 4 1 d . . .
H2c46 H 0.580122 0.073255 0.08735 Uiso 0.0773 4 1 d . . .
H1c47 H 0.59739 -0.020808 0.20927 Uiso 0.0537 4 1 d . . .
H2c47 H 0.640414 0.000928 0.099346 Uiso 0.0537 4 1 d . . .
H1c48 H 0.563924 0.227644 -0.317742 Uiso 0.12 4 1 d . . .
H2c48 H 0.618159 0.193611 -0.251702 Uiso 0.12 4 1 d . . .
H1c49 H 0.663087 0.179188 -0.428032 Uiso 0.1017 4 1 d . . .
H2c49 H 0.595081 0.182459 -0.482091 Uiso 0.1017 4 1 d . . .
H1c50 H 0.606833 0.269306 -0.547711 Uiso 0.3142 4 1 d . . .
H2c50 H 0.672888 0.251544 -0.555563 Uiso 0.3142 4 1 d . . .
H1c51 H 0.69673 0.307267 -0.412423 Uiso 0.1317 4 1 d . . .
H2c51 H 0.632721 0.33652 -0.432656 Uiso 0.1317 4 1 d . . .
H1n2 H 0.6825(14) 0.311(2) -0.134(4) Uiso 0.093(17) 4 1 d . . .
H1n3 H 0.93634(19) 0.3126(14) 0.114(3) Uiso 0.031(8) 4 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br1 Br 0.02900(15) 0.02667(14) 0.0659(2) -0.01159(11) -0.00670(14) 0.00716(14)
Br2 Br 0.02490(13) 0.02265(12) 0.03158(14) -0.00403(10) -0.00213(11)
0.00466(11)
Fe1 Fe 0.02008(17) 0.02150(17) 0.0416(2) -0.00451(13) -0.00520(16) 0.00320(16)
P1 P 0.0316(4) 0.0317(4) 0.0914(8) -0.0055(3) -0.0293(5) 0.0092(5)
P2 P 0.0205(3) 0.0184(3) 0.0198(3) -0.0035(2) -0.0006(2) 0.0008(2)
O1 O 0.0197(8) 0.0158(8) 0.0256(10) -0.0015(6) 0.0002(7) 0.0002(7)
O2 O 0.0280(9) 0.0189(8) 0.0184(9) -0.0057(7) -0.0028(7) 0.0038(7)
O3 O 0.0260(9) 0.0194(8) 0.0209(9) 0.0039(7) -0.0025(7) -0.0040(7)
O4 O 0.0319(9) 0.0212(8) 0.0158(9) 0.0051(7) -0.0031(7) -0.0034(7)
O5 O 0.0412(13) 0.0554(16) 0.088(2) -0.0059(12) 0.0304(15) -0.0115(15)
O6 O 0.0444(12) 0.0345(11) 0.0491(15) -0.0075(10) -0.0226(11) 0.0101(10)
O7 O 0.119(3) 0.078(2) 0.082(3) -0.046(2) -0.049(2) 0.0209(19)
N1 N 0.0382(13) 0.0211(11) 0.0306(13) -0.0076(9) -0.0132(11) 0.0020(9)
N2 N 0.0553(19) 0.0336(14) 0.074(2) -0.0085(13) -0.0435(17) 0.0053(14)
N3 N 0.0236(10) 0.0280(11) 0.0185(11) -0.0017(8) 0.0020(9) -0.0030(9)
C5 C 0.057(2) 0.0242(14) 0.045(2) -0.0068(13) -0.0320(16) 0.0083(13)
C4 C 0.092(3) 0.0325(17) 0.0311(19) -0.0130(18) -0.033(2) 0.0024(14)
C3 C 0.094(3) 0.0300(16) 0.0168(15) -0.0119(17) -0.0034(17) 0.0004(12)
C2 C 0.056(2) 0.0282(14) 0.0229(15) -0.0071(13) 0.0001(13) 0.0022(11)
C1 C 0.0416(15) 0.0209(12) 0.0199(13) -0.0055(11) -0.0066(11) -0.0011(10)
C6 C 0.031(2) 0.072(3) 0.163(6) -0.017(2) -0.024(3) 0.012(4)
C7 C 0.095(4) 0.129(5) 0.080(4) -0.081(4) -0.040(3) 0.040(3)
C8 C 0.041(2) 0.091(4) 0.158(6) -0.023(2) -0.001(3) 0.041(4)
C9 C 0.043(2) 0.0398(19) 0.098(3) 0.0020(15) -0.029(2) 0.000(2)
C10 C 0.066(3) 0.057(3) 0.126(5) -0.012(2) -0.039(3) 0.036(3)
C11 C 0.038(2) 0.050(2) 0.156(5) 0.0089(18) -0.001(3) 0.016(3)
C12 C 0.0196(11) 0.0184(11) 0.0238(14) -0.0010(9) -0.0002(10) 0.0011(10)
C13 C 0.0232(11) 0.0163(10) 0.0153(12) -0.0006(9) 0.0017(9) 0.0010(9)
C14 C 0.0269(12) 0.0155(10) 0.0148(12) 0.0000(9) -0.0002(9) 0.0001(9)
C15 C 0.0270(12) 0.0178(11) 0.0146(12) -0.0029(9) -0.0007(9) -0.0013(9)
C16 C 0.0307(13) 0.0151(10) 0.0209(13) -0.0022(9) -0.0004(10) -0.0013(9)
C17 C 0.0300(13) 0.0238(12) 0.0246(14) 0.0014(10) 0.0000(11) -0.0039(10)
C18 C 0.0378(16) 0.0383(16) 0.0325(17) 0.0060(13) 0.0070(13) -0.0087(13)
C19 C 0.061(2) 0.0351(16) 0.0278(17) 0.0039(15) 0.0013(15) -0.0136(13)
C20 C 0.053(2) 0.0361(16) 0.046(2) -0.0085(15) -0.0083(17) -0.0227(15)
C21 C 0.0333(15) 0.0310(14) 0.0336(16) -0.0047(11) -0.0036(12) -0.0087(12)
C22 C 0.0320(13) 0.0188(11) 0.0192(13) -0.0073(10) 0.0004(10) -0.0017(10)
C27 C 0.0327(15) 0.0248(13) 0.0452(19) -0.0046(11) 0.0010(13) 0.0093(13)
C26 C 0.0495(19) 0.0267(14) 0.044(2) -0.0065(13) -0.0054(15) 0.0144(13)
C25 C 0.062(2) 0.0268(14) 0.0319(18) -0.0184(14) 0.0057(15) 0.0060(12)
C24 C 0.0483(18) 0.0239(13) 0.0352(18) -0.0116(12) 0.0131(14) -0.0034(12)
C23 C 0.0337(14) 0.0178(11) 0.0241(14) -0.0036(10) 0.0058(11) -0.0035(10)
C28 C 0.0235(11) 0.0114(10) 0.0232(14) 0.0000(8) -0.0005(10) 0.0023(9)
C29 C 0.0299(13) 0.0198(12) 0.0218(14) -0.0005(10) -0.0010(10) -0.0020(10)
C30 C 0.0327(14) 0.0197(12) 0.0276(15) -0.0014(10) -0.0067(11) -0.0027(10)
C31 C 0.0277(13) 0.0230(12) 0.0364(16) -0.0040(10) -0.0035(12) 0.0031(11)
C32 C 0.0309(14) 0.0268(13) 0.0269(15) -0.0091(11) 0.0014(11) 0.0054(11)
C33 C 0.0267(13) 0.0206(12) 0.0235(14) -0.0058(10) -0.0040(10) -0.0017(10)
C34 C 0.0273(13) 0.0157(11) 0.0279(14) -0.0010(9) -0.0003(11) -0.0017(10)
C39 C 0.0397(15) 0.0202(12) 0.0292(16) 0.0040(11) 0.0090(12) 0.0025(11)
C38 C 0.0524(19) 0.0263(14) 0.0419(19) 0.0013(13) 0.0197(15) -0.0057(13)
C37 C 0.0460(19) 0.0360(17) 0.057(2) 0.0110(14) 0.0190(17) -0.0063(16)
C36 C 0.0429(18) 0.0267(15) 0.062(2) 0.0149(13) -0.0062(16) -0.0066(15)
C35 C 0.0368(15) 0.0214(12) 0.0356(17) 0.0036(11) -0.0032(13) 0.0008(12)
C40 C 0.0329(14) 0.0244(12) 0.0222(14) 0.0072(10) -0.0046(11) -0.0069(10)
C41 C 0.0340(15) 0.0311(15) 0.047(2) 0.0040(12) -0.0082(14) -0.0133(14)
C42 C 0.065(2) 0.0320(15) 0.0290(17) 0.0228(15) -0.0106(15) -0.0018(13)
C43 C 0.0257(14) 0.0298(15) 0.066(2) -0.0077(12) 0.0042(15) 0.0083(15)
C44 C 0.0441(19) 0.0338(17) 0.076(3) -0.0035(14) -0.0119(19) 0.0035(18)
C45 C 0.049(2) 0.0336(19) 0.190(6) 0.0000(17) -0.023(3) 0.042(3)
C46 C 0.067(3) 0.072(3) 0.054(3) 0.020(2) -0.014(2) -0.009(2)
C47 C 0.0287(15) 0.059(2) 0.047(2) -0.0051(14) -0.0056(14) 0.0136(17)
C48 C 0.108(4) 0.054(3) 0.138(6) -0.025(3) 0.040(4) 0.005(3)
C49 C 0.077(3) 0.075(3) 0.102(4) -0.013(3) 0.016(3) -0.024(3)
C50 C 0.435(19) 0.153(8) 0.198(11) -0.187(11) 0.192(12) -0.079(8)
C51 C 0.174(7) 0.087(4) 0.068(4) -0.051(4) -0.023(4) 0.013(3)

loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Fe1 . . 2.4508(9) ?
Br1 N1 . . 3.095(3) ?
Br1 N2 . . 3.528(4) ?
Br2 Fe1 . . 2.4482(8) ?
Br2 N1 . . 3.165(2) ?
Br2 N3 . . 3.490(2) ?
Fe1 P1 . . 2.2578(14) ?
Fe1 P2 . . 2.2012(10) ?
Fe1 N1 . . 1.996(3) ?
Fe1 C43 . . 1.766(4) ?
P1 N2 . . 1.676(4) ?
P1 C6 . . 1.855(4) ?
P1 C9 . . 1.884(4) ?
P2 O2 . . 1.5893(19) ?
P2 N3 . . 1.664(3) ?
O1 C12 . . 1.453(3) ?
O2 C15 . . 1.463(3) ?
O3 C13 . . 1.406(3) ?
O3 C40 . . 1.443(3) ?
O4 C14 . . 1.418(3) ?
O4 C40 . . 1.426(3) ?
O5 C43 . . 1.143(5) ?
O6 C44 . . 1.412(4) ?
O6 C47 . . 1.451(4) ?
O7 C48 . . 1.484(6) ?
O7 C51 . . 1.428(7) ?
N1 C5 . . 1.364(4) ?
N1 C1 . . 1.350(4) ?
N2 C5 . . 1.367(5) ?
N2 H1n2 . . 0.87(4) ?
N3 C1 . . 1.399(4) ?
C5 C4 . . 1.385(5) ?
C4 C3 . . 1.370(6) ?
C4 H1c4 . . 0.96 ?
C3 C2 . . 1.388(5) ?
C3 H1c3 . . 0.96 ?
C2 C1 . . 1.379(4) ?
C2 H1c2 . . 0.96 ?
C6 C7 . . 1.492(8) ?
C6 C8 . . 1.474(11) ?
C6 H1c6 . . 0.96 ?
C7 H1c7 . . 0.96 ?
C7 H2c7 . . 0.96 ?
C7 H3c7 . . 0.96 ?
C8 H1c8 . . 0.96 ?
C8 H2c8 . . 0.96 ?
C8 H3c8 . . 0.96 ?
C9 C10 . . 1.515(8) ?
C9 C11 . . 1.571(7) ?
C9 H1c9 . . 0.96 ?
C10 H1c10 . . 0.96 ?
C10 H2c10 . . 0.96 ?
C10 H3c10 . . 0.96 ?
C11 H1c11 . . 0.96 ?
C11 H2c11 . . 0.96 ?
C11 H3c11 . . 0.96 ?
C12 C13 . . 1.557(3) ?
C12 C16 . . 1.518(4) ?
C12 C22 . . 1.535(4) ?
C13 C14 . . 1.529(3) ?
C13 H1c13 . . 0.96 ?
C14 C15 . . 1.565(3) ?
C14 H1c14 . . 0.96 ?
C15 C28 . . 1.525(3) ?
C15 C34 . . 1.526(4) ?
C16 C17 . . 1.388(4) ?
C16 C21 . . 1.391(4) ?
C17 C18 . . 1.402(4) ?
C17 H1c17 . . 0.96 ?
C18 C19 . . 1.374(5) ?
C18 H1c18 . . 0.96 ?
C19 C20 . . 1.380(5) ?
C19 H1c19 . . 0.96 ?
C20 C21 . . 1.391(5) ?
C20 H1c20 . . 0.96 ?
C21 H1c21 . . 0.96 ?
C22 C27 . . 1.395(4) ?
C22 C23 . . 1.390(4) ?
C27 C26 . . 1.379(5) ?
C27 H1c27 . . 0.96 ?
C26 C25 . . 1.384(5) ?
C26 H1c26 . . 0.96 ?
C25 C24 . . 1.362(4) ?
C25 H1c25 . . 0.96 ?
C24 C23 . . 1.395(4) ?
C24 H1c24 . . 0.96 ?
C23 H1c23 . . 0.96 ?
C28 C29 . . 1.401(4) ?
C28 C33 . . 1.390(4) ?
C29 C30 . . 1.384(4) ?
C29 H1c29 . . 0.96 ?
C30 C31 . . 1.384(4) ?
C30 H1c30 . . 0.96 ?
C31 C32 . . 1.381(4) ?
C31 H1c31 . . 0.96 ?
C32 C33 . . 1.403(4) ?
C32 H1c32 . . 0.96 ?
C33 H1c33 . . 0.96 ?
C34 C39 . . 1.385(4) ?
C34 C35 . . 1.395(4) ?
C39 C38 . . 1.393(4) ?
C39 H1c39 . . 0.96 ?
C38 C37 . . 1.392(5) ?
C38 H1c38 . . 0.96 ?
C37 C36 . . 1.373(6) ?
C37 H1c37 . . 0.96 ?
C36 C35 . . 1.386(5) ?
C36 H1c36 . . 0.96 ?
C35 H1c35 . . 0.96 ?
C40 C41 . . 1.518(4) ?
C40 C42 . . 1.501(4) ?
C41 H1c41 . . 0.96 ?
C41 H2c41 . . 0.96 ?
C41 H3c41 . . 0.96 ?
C42 H1c42 . . 0.96 ?
C42 H2c42 . . 0.96 ?
C42 H3c42 . . 0.96 ?
C44 C45 . . 1.527(6) ?
C44 H1c44 . . 0.96 ?
C44 H2c44 . . 0.96 ?
C45 C46 . . 1.441(6) ?
C45 H1c45 . . 0.96 ?
C45 H2c45 . . 0.96 ?
C46 C47 . . 1.447(6) ?
C46 H1c46 . . 0.96 ?
C46 H2c46 . . 0.96 ?
C47 H1c47 . . 0.96 ?
C47 H2c47 . . 0.96 ?
C48 C49 . . 1.457(9) ?
C48 H1c48 . . 0.96 ?
C48 H2c48 . . 0.96 ?
C49 C50 . . 1.422(11) ?
C49 H1c49 . . 0.96 ?
C49 H2c49 . . 0.96 ?
C50 C51 . . 1.378(12) ?
C50 H1c50 . . 0.96 ?
C50 H2c50 . . 0.96 ?
C51 H1c51 . . 0.96 ?
C51 H2c51 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Fe1 Br1 N1 . . . 40.11(4) ?
Fe1 Br1 N2 . . . 57.22(5) ?
N1 Br1 N2 . . . 40.07(7) ?
Fe1 Br2 N1 . . . 39.08(5) ?
Fe1 Br2 N3 . . . 57.50(4) ?
N1 Br2 N3 . . . 40.25(6) ?
Br1 Fe1 Br2 . . . 177.33(2) ?
Br1 Fe1 P1 . . . 88.17(3) ?
Br1 Fe1 P2 . . . 92.25(2) ?
Br1 Fe1 N1 . . . 87.60(7) ?
Br1 Fe1 C43 . . . 92.02(10) ?
Br2 Fe1 P1 . . . 93.10(3) ?
Br2 Fe1 P2 . . . 85.88(2) ?
Br2 Fe1 N1 . . . 90.26(7) ?
Br2 Fe1 C43 . . . 90.14(10) ?
P1 Fe1 P2 . . . 163.91(4) ?
P1 Fe1 N1 . . . 81.92(8) ?
P1 Fe1 C43 . . . 97.47(11) ?
P2 Fe1 N1 . . . 82.02(8) ?
P2 Fe1 C43 . . . 98.59(11) ?
N1 Fe1 C43 . . . 179.29(13) ?
Fe1 P1 N2 . . . 99.01(12) ?
Fe1 P1 C6 . . . 125.8(2) ?
Fe1 P1 C9 . . . 118.33(13) ?
N2 P1 C6 . . . 104.8(2) ?
N2 P1 C9 . . . 101.99(19) ?
C6 P1 C9 . . . 103.4(2) ?
Fe1 P2 O2 . . . 126.69(7) ?
Fe1 P2 N3 . . . 100.86(8) ?
O2 P2 N3 . . . 98.89(11) ?
P2 O2 C15 . . . 134.04(15) ?
C13 O3 C40 . . . 109.15(18) ?
C14 O4 C40 . . . 110.55(19) ?
C44 O6 C47 . . . 109.7(3) ?
C48 O7 C51 . . . 105.8(4) ?
Br1 N1 Br2 . . . 102.94(7) ?
Br1 N1 Fe1 . . . 52.29(6) ?
Br1 N1 C5 . . . 97.23(18) ?
Br1 N1 C1 . . . 115.57(17) ?
Br2 N1 Fe1 . . . 50.66(5) ?
Br2 N1 C5 . . . 121.80(18) ?
Br2 N1 C1 . . . 101.54(16) ?
Fe1 N1 C5 . . . 120.9(2) ?
Fe1 N1 C1 . . . 121.30(19) ?
C5 N1 C1 . . . 117.5(3) ?
Br1 N2 P1 . . . 67.60(12) ?
Br1 N2 C5 . . . 79.2(2) ?
Br1 N2 H1n2 . . . 128(3) ?
P1 N2 C5 . . . 119.9(3) ?
P1 N2 H1n2 . . . 100(3) ?
C5 N2 H1n2 . . . 139(3) ?
Br2 N3 P2 . . . 65.11(7) ?
Br2 N3 C1 . . . 86.55(14) ?
P2 N3 C1 . . . 116.63(18) ?
N1 C5 N2 . . . 115.2(3) ?
N1 C5 C4 . . . 122.1(3) ?
N2 C5 C4 . . . 122.7(3) ?
C5 C4 C3 . . . 118.4(3) ?
C5 C4 H1c4 . . . 120.8 ?
C3 C4 H1c4 . . . 120.8 ?
C4 C3 C2 . . . 121.2(3) ?
C4 C3 H1c3 . . . 119.41 ?
C2 C3 H1c3 . . . 119.41 ?
C3 C2 C1 . . . 117.0(3) ?
C3 C2 H1c2 . . . 121.5 ?
C1 C2 H1c2 . . . 121.51 ?
N1 C1 N3 . . . 114.4(2) ?
N1 C1 C2 . . . 123.8(3) ?
N3 C1 C2 . . . 121.9(3) ?
P1 C6 C7 . . . 115.4(4) ?
P1 C6 C8 . . . 110.7(4) ?
P1 C6 H1c6 . . . 106.19 ?
C7 C6 C8 . . . 114.5(5) ?
C7 C6 H1c6 . . . 101.59 ?
C8 C6 H1c6 . . . 107.35 ?
C6 C7 H1c7 . . . 109.47 ?
C6 C7 H2c7 . . . 109.47 ?
C6 C7 H3c7 . . . 109.47 ?
H1c7 C7 H2c7 . . . 109.47 ?
H1c7 C7 H3c7 . . . 109.47 ?
H2c7 C7 H3c7 . . . 109.47 ?
C6 C8 H1c8 . . . 109.47 ?
C6 C8 H2c8 . . . 109.47 ?
C6 C8 H3c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 109.47 ?
H1c8 C8 H3c8 . . . 109.47 ?
H2c8 C8 H3c8 . . . 109.47 ?
P1 C9 C10 . . . 115.9(3) ?
P1 C9 C11 . . . 106.6(3) ?
P1 C9 H1c9 . . . 109.34 ?
C10 C9 C11 . . . 115.1(4) ?
C10 C9 H1c9 . . . 99.52 ?
C11 C9 H1c9 . . . 110.16 ?
C9 C10 H1c10 . . . 109.47 ?
C9 C10 H2c10 . . . 109.47 ?
C9 C10 H3c10 . . . 109.47 ?
H1c10 C10 H2c10 . . . 109.47 ?
H1c10 C10 H3c10 . . . 109.47 ?
H2c10 C10 H3c10 . . . 109.47 ?
C9 C11 H1c11 . . . 109.47 ?
C9 C11 H2c11 . . . 109.47 ?
C9 C11 H3c11 . . . 109.47 ?
H1c11 C11 H2c11 . . . 109.47 ?
H1c11 C11 H3c11 . . . 109.47 ?
H2c11 C11 H3c11 . . . 109.47 ?
O1 C12 C13 . . . 105.47(18) ?
O1 C12 C16 . . . 110.4(2) ?
O1 C12 C22 . . . 104.56(19) ?
C13 C12 C16 . . . 114.4(2) ?
C13 C12 C22 . . . 111.8(2) ?
C16 C12 C22 . . . 109.7(2) ?
O3 C13 C12 . . . 112.20(18) ?
O3 C13 C14 . . . 104.74(19) ?
O3 C13 H1c13 . . . 111.09 ?
C12 C13 C14 . . . 110.19(19) ?
C12 C13 H1c13 . . . 105.72 ?
C14 C13 H1c13 . . . 113.06 ?
O4 C14 C13 . . . 105.07(19) ?
O4 C14 C15 . . . 111.75(19) ?
O4 C14 H1c14 . . . 112.37 ?
C13 C14 C15 . . . 113.5(2) ?
C13 C14 H1c14 . . . 110.62 ?
C15 C14 H1c14 . . . 103.79 ?
O2 C15 C14 . . . 108.33(18) ?
O2 C15 C28 . . . 104.45(19) ?
O2 C15 C34 . . . 110.0(2) ?
C14 C15 C28 . . . 112.1(2) ?
C14 C15 C34 . . . 111.3(2) ?
C28 C15 C34 . . . 110.36(19) ?
C12 C16 C17 . . . 122.0(2) ?
C12 C16 C21 . . . 118.9(2) ?
C17 C16 C21 . . . 119.1(2) ?
C16 C17 C18 . . . 120.7(3) ?
C16 C17 H1c17 . . . 119.64 ?
C18 C17 H1c17 . . . 119.64 ?
C17 C18 C19 . . . 119.5(3) ?
C17 C18 H1c18 . . . 120.24 ?
C19 C18 H1c18 . . . 120.24 ?
C18 C19 C20 . . . 120.1(3) ?
C18 C19 H1c19 . . . 119.94 ?
C20 C19 H1c19 . . . 119.94 ?
C19 C20 C21 . . . 120.7(3) ?
C19 C20 H1c20 . . . 119.64 ?
C21 C20 H1c20 . . . 119.64 ?
C16 C21 C20 . . . 119.8(3) ?
C16 C21 H1c21 . . . 120.09 ?
C20 C21 H1c21 . . . 120.09 ?
C12 C22 C27 . . . 120.1(2) ?
C12 C22 C23 . . . 121.6(2) ?
C27 C22 C23 . . . 118.3(2) ?
C22 C27 C26 . . . 121.1(3) ?
C22 C27 H1c27 . . . 119.44 ?
C26 C27 H1c27 . . . 119.44 ?
C27 C26 C25 . . . 119.6(3) ?
C27 C26 H1c26 . . . 120.19 ?
C25 C26 H1c26 . . . 120.2 ?
C26 C25 C24 . . . 120.2(3) ?
C26 C25 H1c25 . . . 119.88 ?
C24 C25 H1c25 . . . 119.88 ?
C25 C24 C23 . . . 120.5(3) ?
C25 C24 H1c24 . . . 119.77 ?
C23 C24 H1c24 . . . 119.77 ?
C22 C23 C24 . . . 120.1(3) ?
C22 C23 H1c23 . . . 119.93 ?
C24 C23 H1c23 . . . 119.93 ?
C15 C28 C29 . . . 119.5(2) ?
C15 C28 C33 . . . 121.5(2) ?
C29 C28 C33 . . . 119.0(2) ?
C28 C29 C30 . . . 120.7(3) ?
C28 C29 H1c29 . . . 119.65 ?
C30 C29 H1c29 . . . 119.65 ?
C29 C30 C31 . . . 120.2(3) ?
C29 C30 H1c30 . . . 119.89 ?
C31 C30 H1c30 . . . 119.88 ?
C30 C31 C32 . . . 119.8(3) ?
C30 C31 H1c31 . . . 120.11 ?
C32 C31 H1c31 . . . 120.11 ?
C31 C32 C33 . . . 120.5(3) ?
C31 C32 H1c32 . . . 119.73 ?
C33 C32 H1c32 . . . 119.73 ?
C28 C33 C32 . . . 119.8(2) ?
C28 C33 H1c33 . . . 120.11 ?
C32 C33 H1c33 . . . 120.11 ?
C15 C34 C39 . . . 121.3(2) ?
C15 C34 C35 . . . 119.0(2) ?
C39 C34 C35 . . . 119.6(3) ?
C34 C39 C38 . . . 121.0(3) ?
C34 C39 H1c39 . . . 119.52 ?
C38 C39 H1c39 . . . 119.52 ?
C39 C38 C37 . . . 118.8(3) ?
C39 C38 H1c38 . . . 120.6 ?
C37 C38 H1c38 . . . 120.6 ?
C38 C37 C36 . . . 120.3(3) ?
C38 C37 H1c37 . . . 119.83 ?
C36 C37 H1c37 . . . 119.83 ?
C37 C36 C35 . . . 121.0(3) ?
C37 C36 H1c36 . . . 119.52 ?
C35 C36 H1c36 . . . 119.51 ?
C34 C35 C36 . . . 119.3(3) ?
C34 C35 H1c35 . . . 120.34 ?
C36 C35 H1c35 . . . 120.34 ?
O3 C40 O4 . . . 105.7(2) ?
O3 C40 C41 . . . 109.3(2) ?
O3 C40 C42 . . . 108.1(2) ?
O4 C40 C41 . . . 110.5(2) ?
O4 C40 C42 . . . 109.7(2) ?
C41 C40 C42 . . . 113.2(3) ?
C40 C41 H1c41 . . . 109.47 ?
C40 C41 H2c41 . . . 109.47 ?
C40 C41 H3c41 . . . 109.47 ?
H1c41 C41 H2c41 . . . 109.47 ?
H1c41 C41 H3c41 . . . 109.47 ?
H2c41 C41 H3c41 . . . 109.47 ?
C40 C42 H1c42 . . . 109.47 ?
C40 C42 H2c42 . . . 109.47 ?
C40 C42 H3c42 . . . 109.47 ?
H1c42 C42 H2c42 . . . 109.47 ?
H1c42 C42 H3c42 . . . 109.47 ?
H2c42 C42 H3c42 . . . 109.47 ?
Fe1 C43 O5 . . . 179.4(3) ?
O6 C44 C45 . . . 105.1(3) ?
O6 C44 H1c44 . . . 109.47 ?
O6 C44 H2c44 . . . 109.47 ?
C45 C44 H1c44 . . . 109.47 ?
C45 C44 H2c44 . . . 109.47 ?
H1c44 C44 H2c44 . . . 113.48 ?
C44 C45 C46 . . . 105.8(3) ?
C44 C45 H1c45 . . . 109.47 ?
C44 C45 H2c45 . . . 109.47 ?
C46 C45 H1c45 . . . 109.47 ?
C46 C45 H2c45 . . . 109.47 ?
H1c45 C45 H2c45 . . . 112.88 ?
C45 C46 C47 . . . 105.9(4) ?
C45 C46 H1c46 . . . 109.47 ?
C45 C46 H2c46 . . . 109.47 ?
C47 C46 H1c46 . . . 109.47 ?
C47 C46 H2c46 . . . 109.47 ?
H1c46 C46 H2c46 . . . 112.85 ?
O6 C47 C46 . . . 107.0(3) ?
O6 C47 H1c47 . . . 109.47 ?
O6 C47 H2c47 . . . 109.47 ?
C46 C47 H1c47 . . . 109.47 ?
C46 C47 H2c47 . . . 109.47 ?
H1c47 C47 H2c47 . . . 111.83 ?
O7 C48 C49 . . . 106.0(5) ?
O7 C48 H1c48 . . . 109.47 ?
O7 C48 H2c48 . . . 109.47 ?
C49 C48 H1c48 . . . 109.47 ?
C49 C48 H2c48 . . . 109.47 ?
H1c48 C48 H2c48 . . . 112.78 ?
C48 C49 C50 . . . 101.4(6) ?
C48 C49 H1c49 . . . 109.47 ?
C48 C49 H2c49 . . . 109.47 ?
C50 C49 H1c49 . . . 109.47 ?
C50 C49 H2c49 . . . 109.47 ?
H1c49 C49 H2c49 . . . 116.49 ?
C49 C50 C51 . . . 112.3(9) ?
C49 C50 H1c50 . . . 109.47 ?
C49 C50 H2c50 . . . 109.47 ?
C51 C50 H1c50 . . . 109.47 ?
C51 C50 H2c50 . . . 109.47 ?
H1c50 C50 H2c50 . . . 106.47 ?
O7 C51 C50 . . . 106.5(6) ?
O7 C51 H1c51 . . . 109.47 ?
O7 C51 H2c51 . . . 109.47 ?
C50 C51 H1c51 . . . 109.47 ?
C50 C51 H2c51 . . . 109.47 ?
H1c51 C51 H2c51 . . . 112.32 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C7 H1c7 O7 . . . 0.96 2.42 3.364(7) 167.51 ?
C13 H1c13 O2 . . . 0.96 2.50 2.785(3) 97.17 ?
C14 H1c14 O1 . . . 0.96 2.39 2.691(3) 97.90 ?
C27 H1c27 O3 . . . 0.96 2.48 2.844(3) 102.20 ?
C23 H1c23 O1 . . . 0.96 2.26 2.638(3) 102.49 ?
C33 H1c33 O2 . . . 0.96 2.29 2.650(3) 101.38 ?
C39 H1c39 O4 . . . 0.96 2.44 3.106(3) 126.39 ?
N2 H1n2 O7 . . . 0.87(4) 2.09(4) 2.872(5) 150(4) ?


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.022 0.010 -0.002 23 1 ' '
2 0.500 0.500 -0.022 277 36 ' '
3 -0.011 0.023 0.262 21 1 ' '
4 0.977 -0.011 0.512 21 1 ' '
5 0.011 0.975 0.752 19 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    'Air-sensitive, Oxygen-sensitive'
