#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:25:42 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/94/7039402.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7039402
loop_
_publ_author_name
'Hein, Nicholas M.'
'Suzuki, Tatsuya'
'Ogawa, Takahiko'
'Fryzuk, Michael D.'
_publ_section_title
;
 Low coordinate iron derivatives stabilized by a β-diketiminate mimic.
 Synthesis and coordination chemistry of enamidophosphinimine scaffolds to
 generate diiron dinitrogen complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14697
_journal_page_last               14708
_journal_paper_doi               10.1039/c6dt01673a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '0.5(C54 H76 Br2 Fe2 N4 P2)'
_chemical_formula_sum            'C27 H38 Br Fe N2 P'
_chemical_formula_weight         557.32
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-04-22 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.837(4)
_cell_angle_beta                 109.446(4)
_cell_angle_gamma                101.917(4)
_cell_formula_units_Z            4
_cell_length_a                   13.121(3)
_cell_length_b                   15.896(4)
_cell_length_c                   16.706(4)
_cell_measurement_reflns_used    6750
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.33
_cell_volume                     3201.7(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      90.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1318
_diffrn_reflns_av_unetI/netI     0.1376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44303
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.518
_diffrn_reflns_theta_min         1.298
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0817 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.7452.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.173
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         13084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1394P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6855
_reflns_number_total             13084
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01673a2.cif
_cod_data_source_block           mf1189
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039398--7039404.cif.
;
_cod_original_cell_volume        3201.6(14)
_cod_database_code               7039402
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.856
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C29) = Uanis(C28) = Uanis(C32) = Uanis(C31) = Uanis(C30)
Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C1)
3.a Ternary CH refined with riding coordinates:
 C41(H41), C44(H44), C14(H14), C17(H17)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C31(H31A,H31B), C4(H4A,H4B), C32(H32A,H32B), C30(H30A,H30B),
 C3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C10(H10), C38(H38), C23(H23), C25(H25), C24(H24), C36(H36),
 C52(H52), C37(H37), C51(H51), C50(H50)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C46(H46A,H46C,H46B), C22(H22A,H22B,H22C), C45(H45A,H45B,
 H45C), C19(H19A,H19B,H19C), C42(H42A,H42B,H42C), C54(H54A,H54B,H54C), C40(H40A,
 H40B,H40C), C8(H8A,H8B,H8C), C018(H01A,H01C,H01B), C27(H27A,H27B,H27C),
 C16(H16A,H16B,H16C), C43(H43A,H43B,H43C), C35(H35A,H35B,H35C), C18(H18A,H18B,
 H18C), C49(H49A,H49B,H49C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_solvent_exptl_crystal_recrystallization_method n-pentane/toluene
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Br1 Br 0.48074(7) 0.89599(4) 0.44843(4) 0.0287(2) Uani 1 1 d .
Br2 Br 0.47799(7) 0.39544(4) 1.03829(4) 0.0314(2) Uani 1 1 d .
Fe1 Fe 0.50909(8) 0.95221(6) 0.59892(6) 0.0223(2) Uani 1 1 d .
Fe2 Fe 0.50958(9) 0.45189(6) 0.90554(6) 0.0264(3) Uani 1 1 d .
P1 P 0.41775(17) 0.90245(13) 0.74421(12) 0.0312(5) Uani 1 1 d .
P2 P 0.42758(17) 0.40256(13) 0.71148(12) 0.0303(4) Uani 1 1 d .
N1 N 0.6371(5) 0.9185(4) 0.6846(3) 0.0255(13) Uani 1 1 d .
N3 N 0.6422(5) 0.4192(4) 0.8912(4) 0.0334(15) Uani 1 1 d .
N2 N 0.3835(5) 0.9036(4) 0.6402(4) 0.0288(14) Uani 1 1 d .
N4 N 0.3879(5) 0.4038(4) 0.7960(4) 0.0319(14) Uani 1 1 d .
C6 C 0.7372(6) 0.9205(5) 0.6657(4) 0.0280(16) Uani 1 1 d .
C39 C 0.8214(7) 0.5023(5) 0.9881(5) 0.0350(18) Uani 1 1 d .
C21 C 0.1931(6) 0.9102(5) 0.5491(5) 0.0328(18) Uani 1 1 d .
C5 C 0.7302(7) 0.8544(5) 0.8210(5) 0.0337(8) Uani 1 1 d .
H5A H 0.7624 0.8194 0.7905 0.040 Uiso 1 1 calc R
H5B H 0.7889 0.9041 0.8545 0.040 Uiso 1 1 calc R
C1 C 0.6306(7) 0.8858(5) 0.7566(5) 0.0337(8) Uani 1 1 d .
C13 C 0.6655(7) 0.7658(5) 0.6020(5) 0.040(2) Uani 1 1 d .
H13A H 0.6484 0.7471 0.6526 0.060 Uiso 1 1 calc GR
H13B H 0.6912 0.7206 0.5787 0.060 Uiso 1 1 calc GR
H13C H 0.5986 0.7765 0.5589 0.060 Uiso 1 1 calc GR
C7 C 0.8213(6) 0.9982(5) 0.6876(5) 0.0344(18) Uani 1 1 d .
C33 C 0.7401(7) 0.4248(5) 0.9637(5) 0.0329(18) Uani 1 1 d .
C28 C 0.6408(7) 0.3867(5) 0.8166(5) 0.0375(9) Uani 1 1 d .
C46 C 0.5231(7) 0.5788(5) 0.7374(5) 0.039(2) Uani 1 1 d .
H46A H 0.5066 0.5752 0.7905 0.059 Uiso 1 1 calc GR
H46C H 0.5199 0.6362 0.7176 0.059 Uiso 1 1 calc GR
H46B H 0.5975 0.5689 0.7476 0.059 Uiso 1 1 calc GR
C12 C 0.7556(7) 0.8483(5) 0.6262(5) 0.0329(18) Uani 1 1 d .
C22 C 0.2130(6) 1.0012(5) 0.5835(5) 0.0377(19) Uani 1 1 d .
H22A H 0.2040 1.0023 0.6394 0.057 Uiso 1 1 calc GR
H22B H 0.1596 1.0298 0.5443 0.057 Uiso 1 1 calc GR
H22C H 0.2886 1.0315 0.5893 0.057 Uiso 1 1 calc GR
C9 C 0.9181(7) 0.9996(6) 0.6711(5) 0.0390(19) Uani 1 1 d .
H9 H 0.9756 1.0506 0.6872 0.047 Uiso 1 1 calc R
C31 C 0.6955(7) 0.3013(5) 0.7240(5) 0.0375(9) Uani 1 1 d .
H31A H 0.6711 0.2402 0.7335 0.045 Uiso 1 1 calc R
H31B H 0.7517 0.3054 0.6960 0.045 Uiso 1 1 calc R
C2 C 0.5464(7) 0.8748(5) 0.7884(5) 0.0337(8) Uani 1 1 d .
C45 C 0.4697(7) 0.5148(6) 0.5875(5) 0.044(2) Uani 1 1 d .
H45A H 0.5395 0.4963 0.5984 0.067 Uiso 1 1 calc GR
H45B H 0.4786 0.5742 0.5714 0.067 Uiso 1 1 calc GR
H45C H 0.4108 0.4766 0.5412 0.067 Uiso 1 1 calc GR
C4 C 0.6808(7) 0.8009(5) 0.8778(5) 0.0337(8) Uani 1 1 d .
H4A H 0.7351 0.8064 0.9364 0.040 Uiso 1 1 calc R
H4B H 0.6568 0.7393 0.8556 0.040 Uiso 1 1 calc R
C34 C 0.7560(8) 0.3505(5) 1.0127(5) 0.041(2) Uani 1 1 d .
C29 C 0.5614(7) 0.3793(5) 0.7405(5) 0.0375(9) Uani 1 1 d .
C19 C 0.3048(7) 0.7341(5) 0.7547(6) 0.045(2) Uani 1 1 d .
H19A H 0.2579 0.7214 0.6945 0.067 Uiso 1 1 calc GR
H19B H 0.2692 0.6985 0.7896 0.067 Uiso 1 1 calc GR
H19C H 0.3772 0.7213 0.7627 0.067 Uiso 1 1 calc GR
C42 C 0.3132(8) 0.2335(5) 0.6348(6) 0.049(2) Uani 1 1 d .
H42A H 0.3825 0.2206 0.6720 0.073 Uiso 1 1 calc GR
H42B H 0.2875 0.1983 0.5802 0.073 Uiso 1 1 calc GR
H42C H 0.2568 0.2202 0.6620 0.073 Uiso 1 1 calc GR
C20 C 0.2787(6) 0.8630(5) 0.5783(5) 0.0321(18) Uani 1 1 d .
C41 C 0.3329(7) 0.3286(5) 0.6195(5) 0.040(2) Uani 1 1 d .
H41 H 0.3692 0.3343 0.5752 0.048 Uiso 1 1 calc R
C54 C 0.2198(7) 0.5073(5) 0.7555(6) 0.040(2) Uani 1 1 d .
H54A H 0.2942 0.5363 0.7935 0.060 Uiso 1 1 calc GR
H54B H 0.1650 0.5362 0.7645 0.060 Uiso 1 1 calc GR
H54C H 0.2165 0.5096 0.6962 0.060 Uiso 1 1 calc GR
C11 C 0.8512(7) 0.8536(6) 0.6109(5) 0.0374(19) Uani 1 1 d .
H11 H 0.8626 0.8043 0.5851 0.045 Uiso 1 1 calc R
C44 C 0.4382(7) 0.5106(5) 0.6700(5) 0.0346(18) Uani 1 1 d .
H44 H 0.3643 0.5258 0.6562 0.042 Uiso 1 1 calc R
C53 C 0.1955(7) 0.4161(5) 0.7743(5) 0.038(2) Uani 1 1 d .
C47 C 0.2783(7) 0.3659(5) 0.7948(5) 0.0347(18) Uani 1 1 d .
C26 C 0.2614(7) 0.7802(5) 0.5409(5) 0.0355(18) Uani 1 1 d .
C40 C 0.8062(7) 0.5810(5) 0.9384(5) 0.040(2) Uani 1 1 d .
H40A H 0.7968 0.5663 0.8788 0.060 Uiso 1 1 calc GR
H40B H 0.8717 0.6281 0.9633 0.060 Uiso 1 1 calc GR
H40C H 0.7404 0.5991 0.9412 0.060 Uiso 1 1 calc GR
C8 C 0.8049(7) 1.0775(5) 0.7283(6) 0.045(2) Uani 1 1 d .
H8A H 0.7630 1.1092 0.6839 0.067 Uiso 1 1 calc GR
H8B H 0.8773 1.1147 0.7605 0.067 Uiso 1 1 calc GR
H8C H 0.7637 1.0601 0.7670 0.067 Uiso 1 1 calc GR
C14 C 0.4284(8) 1.0111(5) 0.7938(5) 0.045(2) Uani 1 1 d .
H14 H 0.3558 1.0276 0.7670 0.054 Uiso 1 1 calc R
C32 C 0.7418(7) 0.3575(5) 0.8071(5) 0.0375(9) Uani 1 1 d .
H32A H 0.7994 0.4079 0.8051 0.045 Uiso 1 1 calc R
H32B H 0.7746 0.3245 0.8551 0.045 Uiso 1 1 calc R
C018 C 0.5183(7) 1.0781(5) 0.7747(5) 0.040(2) Uani 1 1 d .
H01A H 0.5912 1.0657 0.8037 0.060 Uiso 1 1 calc GR
H01C H 0.5176 1.1360 0.7951 0.060 Uiso 1 1 calc GR
H01B H 0.5034 1.0753 0.7131 0.060 Uiso 1 1 calc GR
C27 C 0.3539(8) 0.7303(5) 0.5625(6) 0.045(2) Uani 1 1 d .
H27A H 0.3838 0.7314 0.5159 0.067 Uiso 1 1 calc GR
H27B H 0.3239 0.6704 0.5701 0.067 Uiso 1 1 calc GR
H27C H 0.4132 0.7572 0.6152 0.067 Uiso 1 1 calc GR
C17 C 0.3201(7) 0.8284(5) 0.7813(6) 0.042(2) Uani 1 1 d .
H17 H 0.3532 0.8347 0.8450 0.051 Uiso 1 1 calc R
C16 C 0.4547(9) 1.0163(7) 0.8920(6) 0.060(3) Uani 1 1 d .
H16A H 0.3912 0.9825 0.9046 0.090 Uiso 1 1 calc GR
H16B H 0.4690 1.0767 0.9141 0.090 Uiso 1 1 calc GR
H16C H 0.5203 0.9930 0.9192 0.090 Uiso 1 1 calc GR
C10 C 0.9331(8) 0.9287(6) 0.6318(5) 0.045(2) Uani 1 1 d .
H10 H 0.9991 0.9314 0.6191 0.054 Uiso 1 1 calc R
C38 C 0.9164(7) 0.5071(6) 1.0581(5) 0.044(2) Uani 1 1 d .
H38 H 0.9719 0.5592 1.0733 0.052 Uiso 1 1 calc R
C30 C 0.5951(7) 0.3370(5) 0.6688(5) 0.0375(9) Uani 1 1 d .
H30A H 0.5340 0.2902 0.6326 0.045 Uiso 1 1 calc R
H30B H 0.6171 0.3806 0.6324 0.045 Uiso 1 1 calc R
C23 C 0.0929(7) 0.8698(6) 0.4899(6) 0.046(2) Uani 1 1 d .
H23 H 0.0342 0.8994 0.4739 0.055 Uiso 1 1 calc R
C3 C 0.5817(7) 0.8374(5) 0.8766(5) 0.0337(8) Uani 1 1 d .
H3A H 0.6031 0.8833 0.9236 0.040 Uiso 1 1 calc R
H3B H 0.5210 0.7916 0.8816 0.040 Uiso 1 1 calc R
C43 C 0.2172(7) 0.3541(6) 0.5774(5) 0.049(2) Uani 1 1 d .
H43A H 0.1777 0.3497 0.6183 0.073 Uiso 1 1 calc GR
H43B H 0.1726 0.3149 0.5264 0.073 Uiso 1 1 calc GR
H43C H 0.2297 0.4136 0.5617 0.073 Uiso 1 1 calc GR
C48 C 0.2542(8) 0.2836(6) 0.8188(6) 0.048(2) Uani 1 1 d .
C35 C 0.6675(8) 0.2695(5) 0.9859(6) 0.047(2) Uani 1 1 d .
H35A H 0.5952 0.2833 0.9769 0.071 Uiso 1 1 calc GR
H35B H 0.6818 0.2297 1.0305 0.071 Uiso 1 1 calc GR
H35C H 0.6672 0.2425 0.9328 0.071 Uiso 1 1 calc GR
C25 C 0.1600(8) 0.7441(6) 0.4785(6) 0.048(2) Uani 1 1 d .
H25 H 0.1485 0.6878 0.4524 0.057 Uiso 1 1 calc R
C24 C 0.0752(8) 0.7881(6) 0.4531(6) 0.054(3) Uani 1 1 d .
H24 H 0.0059 0.7620 0.4111 0.065 Uiso 1 1 calc R
C36 C 0.8546(8) 0.3605(7) 1.0831(6) 0.049(2) Uani 1 1 d .
H36 H 0.8679 0.3127 1.1154 0.058 Uiso 1 1 calc R
C52 C 0.0880(8) 0.3779(6) 0.7708(6) 0.051(2) Uani 1 1 d .
H52 H 0.0325 0.4106 0.7551 0.061 Uiso 1 1 calc R
C37 C 0.9327(8) 0.4378(6) 1.1068(6) 0.048(2) Uani 1 1 d .
H37 H 0.9971 0.4434 1.1561 0.057 Uiso 1 1 calc R
C51 C 0.0609(9) 0.2955(6) 0.7893(7) 0.062(3) Uani 1 1 d .
H51 H -0.0130 0.2697 0.7852 0.074 Uiso 1 1 calc R
C18 C 0.2024(8) 0.8550(6) 0.7589(7) 0.056(3) Uani 1 1 d .
H18A H 0.2142 0.9147 0.7818 0.084 Uiso 1 1 calc GR
H18B H 0.1555 0.8165 0.7844 0.084 Uiso 1 1 calc GR
H18C H 0.1658 0.8500 0.6969 0.084 Uiso 1 1 calc GR
C49 C 0.3427(8) 0.2305(5) 0.8504(6) 0.051(2) Uani 1 1 d .
H49A H 0.4100 0.2591 0.8397 0.077 Uiso 1 1 calc GR
H49B H 0.3148 0.1727 0.8201 0.077 Uiso 1 1 calc GR
H49C H 0.3600 0.2259 0.9118 0.077 Uiso 1 1 calc GR
C50 C 0.1472(9) 0.2475(6) 0.8155(7) 0.062(3) Uani 1 1 d .
H50 H 0.1302 0.1903 0.8307 0.074 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
Fe1 Br1 Fe1 90.75(4) 2_676
Fe2 Br2 Fe2 90.15(4) 2_667
Br1 Fe1 Br1 89.25(4) 2_676
N1 Fe1 Br1 112.08(17) .
N1 Fe1 Br1 122.32(17) 2_676
N1 Fe1 N2 102.4(2) .
N2 Fe1 Br1 114.42(18) .
N2 Fe1 Br1 116.61(18) 2_676
Br2 Fe2 Br2 89.85(4) 2_667
N3 Fe2 Br2 110.97(19) .
N3 Fe2 Br2 120.35(19) 2_667
N4 Fe2 Br2 117.37(18) 2_667
N4 Fe2 Br2 115.08(19) .
N4 Fe2 N3 103.3(3) .
N2 P1 C2 110.7(3) .
N2 P1 C14 110.3(3) .
N2 P1 C17 115.7(4) .
C2 P1 C14 108.1(4) .
C2 P1 C17 106.5(4) .
C17 P1 C14 105.1(4) .
N4 P2 C29 110.1(3) .
N4 P2 C41 115.8(4) .
N4 P2 C44 110.0(3) .
C29 P2 C41 109.0(4) .
C29 P2 C44 107.1(4) .
C41 P2 C44 104.3(4) .
C6 N1 Fe1 119.6(4) .
C1 N1 Fe1 122.1(5) .
C1 N1 C6 117.9(6) .
C33 N3 Fe2 119.7(4) .
C28 N3 Fe2 122.3(6) .
C28 N3 C33 117.9(6) .
P1 N2 Fe1 115.2(3) .
C20 N2 Fe1 118.2(4) .
C20 N2 P1 126.0(5) .
P2 N4 Fe2 114.8(3) .
C47 N4 Fe2 120.8(5) .
C47 N4 P2 124.1(5) .
C7 C6 N1 118.8(6) .
C12 C6 N1 122.8(7) .
C12 C6 C7 118.4(7) .
C33 C39 C40 120.8(7) .
C38 C39 C33 119.6(8) .
C38 C39 C40 119.6(8) .
C20 C21 C22 120.1(7) .
C23 C21 C22 121.0(7) .
C23 C21 C20 119.0(8) .
H5A C5 H5B 108.9 .
C1 C5 H5A 110.8 .
C1 C5 H5B 110.8 .
C4 C5 H5A 110.8 .
C4 C5 H5B 110.8 .
C4 C5 C1 104.8(6) .
N1 C1 C5 121.5(7) .
N1 C1 C2 129.9(7) .
C2 C1 C5 108.6(6) .
H13A C13 H13B 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
C12 C13 H13C 109.5 .
C6 C7 C8 120.5(7) .
C9 C7 C6 118.8(7) .
C9 C7 C8 120.7(7) .
N3 C33 C34 120.4(7) .
C39 C33 N3 119.8(7) .
C39 C33 C34 119.8(8) .
N3 C28 C32 122.0(7) .
C29 C28 N3 128.2(7) .
C29 C28 C32 109.7(7) .
H46A C46 H46C 109.5 .
H46A C46 H46B 109.5 .
H46C C46 H46B 109.5 .
C44 C46 H46A 109.5 .
C44 C46 H46C 109.5 .
C44 C46 H46B 109.5 .
C6 C12 C13 118.4(7) .
C11 C12 C6 120.2(8) .
C11 C12 C13 121.4(7) .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22B 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C7 C9 H9 119.3 .
C10 C9 C7 121.4(8) .
C10 C9 H9 119.3 .
H31A C31 H31B 108.8 .
C32 C31 H31A 110.8 .
C32 C31 H31B 110.8 .
C32 C31 C30 104.9(6) .
C30 C31 H31A 110.8 .
C30 C31 H31B 110.8 .
C1 C2 P1 127.7(6) .
C1 C2 C3 110.0(6) .
C3 C2 P1 122.2(6) .
H45A C45 H45B 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C44 C45 H45A 109.5 .
C44 C45 H45B 109.5 .
C44 C45 H45C 109.5 .
C5 C4 H4A 110.8 .
C5 C4 H4B 110.8 .
C5 C4 C3 104.6(6) .
H4A C4 H4B 108.9 .
C3 C4 H4A 110.8 .
C3 C4 H4B 110.8 .
C33 C34 C35 118.5(8) .
C36 C34 C33 117.3(8) .
C36 C34 C35 124.2(8) .
C28 C29 P2 130.3(6) .
C28 C29 C30 111.0(7) .
C30 C29 P2 118.5(6) .
H19A C19 H19B 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
C17 C19 H19C 109.5 .
H42A C42 H42B 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
C41 C42 H42C 109.5 .
N2 C20 C21 120.0(7) .
C26 C20 N2 120.6(7) .
C26 C20 C21 119.2(7) .
P2 C41 H41 105.9 .
C42 C41 P2 115.5(6) .
C42 C41 H41 105.9 .
C42 C41 C43 109.4(7) .
C43 C41 P2 113.3(6) .
C43 C41 H41 105.9 .
H54A C54 H54B 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C53 C54 H54A 109.5 .
C53 C54 H54B 109.5 .
C53 C54 H54C 109.5 .
C12 C11 H11 119.1 .
C12 C11 C10 121.8(8) .
C10 C11 H11 119.1 .
P2 C44 H44 107.9 .
C46 C44 P2 110.7(5) .
C46 C44 C45 108.4(6) .
C46 C44 H44 107.9 .
C45 C44 P2 113.8(6) .
C45 C44 H44 107.9 .
C47 C53 C54 122.0(7) .
C52 C53 C54 118.7(8) .
C52 C53 C47 119.3(8) .
C53 C47 N4 119.7(7) .
C48 C47 N4 120.3(7) .
C48 C47 C53 119.8(8) .
C20 C26 C27 121.6(7) .
C25 C26 C20 119.1(8) .
C25 C26 C27 119.1(8) .
C39 C40 H40A 109.5 .
C39 C40 H40B 109.5 .
C39 C40 H40C 109.5 .
H40A C40 H40B 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8B 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
P1 C14 H14 107.9 .
C018 C14 P1 109.8(5) .
C018 C14 H14 107.9 .
C018 C14 C16 108.4(8) .
C16 C14 P1 114.7(6) .
C16 C14 H14 107.9 .
C28 C32 H32A 110.8 .
C28 C32 H32B 110.8 .
C31 C32 C28 104.5(7) .
C31 C32 H32A 110.8 .
C31 C32 H32B 110.8 .
H32A C32 H32B 108.9 .
C14 C018 H01A 109.5 .
C14 C018 H01C 109.5 .
C14 C018 H01B 109.5 .
H01A C018 H01C 109.5 .
H01A C018 H01B 109.5 .
H01C C018 H01B 109.5 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27B 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
P1 C17 H17 105.8 .
C19 C17 P1 114.8(6) .
C19 C17 H17 105.8 .
C19 C17 C18 111.1(8) .
C18 C17 P1 112.7(6) .
C18 C17 H17 105.8 .
C14 C16 H16A 109.5 .
C14 C16 H16B 109.5 .
C14 C16 H16C 109.5 .
H16A C16 H16B 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C9 C10 C11 119.3(8) .
C9 C10 H10 120.3 .
C11 C10 H10 120.3 .
C39 C38 H38 119.1 .
C39 C38 C37 121.7(9) .
C37 C38 H38 119.1 .
C31 C30 C29 101.3(6) .
C31 C30 H30A 111.5 .
C31 C30 H30B 111.5 .
C29 C30 H30A 111.5 .
C29 C30 H30B 111.5 .
H30A C30 H30B 109.3 .
C21 C23 H23 119.0 .
C24 C23 C21 122.0(9) .
C24 C23 H23 119.0 .
C2 C3 H3A 111.0 .
C2 C3 H3B 111.0 .
C4 C3 C2 103.8(6) .
C4 C3 H3A 111.0 .
C4 C3 H3B 111.0 .
H3A C3 H3B 109.0 .
C41 C43 H43A 109.5 .
C41 C43 H43B 109.5 .
C41 C43 H43C 109.5 .
H43A C43 H43B 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C47 C48 C49 122.1(8) .
C47 C48 C50 119.5(9) .
C50 C48 C49 118.4(9) .
C34 C35 H35A 109.5 .
C34 C35 H35B 109.5 .
C34 C35 H35C 109.5 .
H35A C35 H35B 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C26 C25 H25 119.1 .
C24 C25 C26 121.7(8) .
C24 C25 H25 119.1 .
C23 C24 C25 118.9(9) .
C23 C24 H24 120.6 .
C25 C24 H24 120.6 .
C34 C36 H36 119.0 .
C37 C36 C34 122.0(8) .
C37 C36 H36 119.0 .
C53 C52 H52 119.2 .
C51 C52 C53 121.6(9) .
C51 C52 H52 119.2 .
C38 C37 H37 120.2 .
C36 C37 C38 119.6(9) .
C36 C37 H37 120.2 .
C52 C51 H51 120.8 .
C52 C51 C50 118.4(9) .
C50 C51 H51 120.8 .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18B 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C48 C49 H49A 109.5 .
C48 C49 H49B 109.5 .
C48 C49 H49C 109.5 .
H49A C49 H49B 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C48 C50 C51 121.1(9) .
C48 C50 H50 119.4 .
C51 C50 H50 119.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Fe1 2.5361(13) .
Br1 Fe1 2.5415(13) 2_676
Br2 Fe2 2.5322(13) .
Br2 Fe2 2.5426(13) 2_667
Fe1 Br1 2.5415(13) 2_676
Fe1 N1 1.988(6) .
Fe1 N2 2.009(6) .
Fe2 Br2 2.5426(13) 2_667
Fe2 N3 2.001(6) .
Fe2 N4 1.998(6) .
P1 N2 1.645(6) .
P1 C2 1.753(8) .
P1 C14 1.863(8) .
P1 C17 1.827(8) .
P2 N4 1.661(6) .
P2 C29 1.777(8) .
P2 C41 1.833(8) .
P2 C44 1.857(8) .
N1 C6 1.444(9) .
N1 C1 1.339(9) .
N3 C33 1.427(10) .
N3 C28 1.335(10) .
N2 C20 1.429(10) .
N4 C47 1.433(11) .
C6 C7 1.426(11) .
C6 C12 1.418(10) .
C39 C33 1.406(11) .
C39 C40 1.522(12) .
C39 C38 1.384(12) .
C21 C22 1.486(11) .
C21 C20 1.434(10) .
C21 C23 1.374(12) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C1 1.570(10) .
C5 C4 1.498(10) .
C1 C2 1.358(11) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C13 C12 1.519(11) .
C7 C9 1.383(11) .
C7 C8 1.511(11) .
C33 C34 1.457(11) .
C28 C29 1.334(11) .
C28 C32 1.545(11) .
C46 H46A 0.9800 .
C46 H46C 0.9800 .
C46 H46B 0.9800 .
C46 C44 1.521(12) .
C12 C11 1.348(11) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C9 H9 0.9500 .
C9 C10 1.377(12) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.508(11) .
C31 C30 1.557(11) .
C2 C3 1.557(10) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C45 C44 1.564(10) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C3 1.524(11) .
C34 C35 1.492(12) .
C34 C36 1.407(13) .
C29 C30 1.592(10) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C19 C17 1.510(12) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C42 C41 1.520(12) .
C20 C26 1.390(11) .
C41 H41 1.0000 .
C41 C43 1.587(12) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C54 C53 1.479(12) .
C11 H11 0.9500 .
C11 C10 1.383(12) .
C44 H44 1.0000 .
C53 C47 1.433(11) .
C53 C52 1.397(12) .
C47 C48 1.379(12) .
C26 C27 1.532(11) .
C26 C25 1.389(12) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C14 H14 1.0000 .
C14 C018 1.539(12) .
C14 C16 1.558(11) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C018 H01A 0.9800 .
C018 H01C 0.9800 .
C018 H01B 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C17 H17 1.0000 .
C17 C18 1.610(12) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C10 H10 0.9500 .
C38 H38 0.9500 .
C38 C37 1.390(13) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C23 H23 0.9500 .
C23 C24 1.368(13) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C48 C49 1.532(12) .
C48 C50 1.385(13) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C25 H25 0.9500 .
C25 C24 1.388(13) .
C24 H24 0.9500 .
C36 H36 0.9500 .
C36 C37 1.383(13) .
C52 H52 0.9500 .
C52 C51 1.354(13) .
C37 H37 0.9500 .
C51 H51 0.9500 .
C51 C50 1.446(15) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50 0.9500 .
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
Fe1 N1 C6 C7 89.5(7)
Fe1 N1 C6 C12 -90.5(7)
Fe1 N1 C1 C5 176.3(5)
Fe1 N1 C1 C2 -5.0(12)
Fe1 N2 C20 C21 -98.0(7)
Fe1 N2 C20 C26 77.0(8)
Fe2 N3 C33 C39 -88.8(7)
Fe2 N3 C33 C34 91.2(7)
Fe2 N3 C28 C29 7.9(12)
Fe2 N3 C28 C32 -177.0(6)
Fe2 N4 C47 C53 97.8(7)
Fe2 N4 C47 C48 -77.7(8)
P1 N2 C20 C21 91.4(8)
P1 N2 C20 C26 -93.6(8)
P1 C2 C3 C4 165.1(6)
P2 N4 C47 C53 -88.7(8)
P2 N4 C47 C48 95.8(8)
P2 C29 C30 C31 -162.5(6)
N1 C6 C7 C9 178.7(7)
N1 C6 C7 C8 -1.2(10)
N1 C6 C12 C13 0.7(10)
N1 C6 C12 C11 -179.3(6)
N1 C1 C2 P1 -1.1(14)
N1 C1 C2 C3 -177.6(8)
N3 C33 C34 C35 -0.8(10)
N3 C33 C34 C36 179.7(6)
N3 C28 C29 P2 -4.6(15)
N3 C28 C29 C30 179.7(8)
N3 C28 C32 C31 162.9(8)
N2 P1 C2 C1 25.8(9)
N2 P1 C2 C3 -158.1(6)
N2 P1 C14 C018 -60.6(7)
N2 P1 C14 C16 177.0(7)
N2 P1 C17 C19 62.7(7)
N2 P1 C17 C18 -65.8(7)
N2 C20 C26 C27 -1.7(11)
N2 C20 C26 C25 -177.4(7)
N4 P2 C29 C28 -20.5(10)
N4 P2 C29 C30 154.9(6)
N4 P2 C41 C42 -61.6(7)
N4 P2 C41 C43 65.8(7)
N4 P2 C44 C46 60.4(6)
N4 P2 C44 C45 -177.3(6)
N4 C47 C48 C49 2.1(12)
N4 C47 C48 C50 -178.7(8)
C6 N1 C1 C5 2.8(10)
C6 N1 C1 C2 -178.5(8)
C6 C7 C9 C10 2.1(12)
C6 C12 C11 C10 -0.9(11)
C39 C33 C34 C35 179.2(7)
C39 C33 C34 C36 -0.3(10)
C39 C38 C37 C36 2.7(12)
C21 C20 C26 C27 173.4(7)
C21 C20 C26 C25 -2.3(11)
C21 C23 C24 C25 1.9(14)
C5 C1 C2 P1 177.7(6)
C5 C1 C2 C3 1.2(9)
C5 C4 C3 C2 27.7(8)
C1 N1 C6 C7 -96.9(8)
C1 N1 C6 C12 83.1(9)
C1 C5 C4 C3 -27.2(8)
C1 C2 C3 C4 -18.2(9)
C13 C12 C11 C10 179.2(7)
C7 C6 C12 C13 -179.3(6)
C7 C6 C12 C11 0.7(10)
C7 C9 C10 C11 -2.2(12)
C33 N3 C28 C29 -176.5(8)
C33 N3 C28 C32 -1.4(11)
C33 C39 C38 C37 -1.6(11)
C33 C34 C36 C37 1.4(11)
C28 N3 C33 C39 95.5(9)
C28 N3 C33 C34 -84.5(9)
C28 C29 C30 C31 13.8(9)
C12 C6 C7 C9 -1.3(11)
C12 C6 C7 C8 178.8(7)
C12 C11 C10 C9 1.6(12)
C22 C21 C20 N2 -0.3(10)
C22 C21 C20 C26 -175.4(7)
C22 C21 C23 C24 175.5(8)
C2 P1 N2 Fe1 -39.1(5)
C2 P1 N2 C20 131.7(6)
C2 P1 C14 C018 60.6(7)
C2 P1 C14 C16 -61.8(8)
C2 P1 C17 C19 -60.8(8)
C2 P1 C17 C18 170.7(7)
C4 C5 C1 N1 -164.5(7)
C4 C5 C1 C2 16.5(9)
C34 C36 C37 C38 -2.6(12)
C29 P2 N4 Fe2 36.2(5)
C29 P2 N4 C47 -137.7(6)
C29 P2 C41 C42 63.2(7)
C29 P2 C41 C43 -169.4(6)
C29 P2 C44 C46 -59.3(6)
C29 P2 C44 C45 63.0(7)
C29 C28 C32 C31 -21.2(9)
C20 C21 C23 C24 -5.0(12)
C20 C26 C25 C24 -0.8(12)
C41 P2 N4 Fe2 160.4(3)
C41 P2 N4 C47 -13.4(7)
C41 P2 C29 C28 -148.6(8)
C41 P2 C29 C30 26.8(7)
C41 P2 C44 C46 -174.8(5)
C41 P2 C44 C45 -52.4(7)
C54 C53 C47 N4 -1.1(11)
C54 C53 C47 C48 174.5(8)
C54 C53 C52 C51 -178.3(9)
C44 P2 N4 Fe2 -81.7(4)
C44 P2 N4 C47 104.5(6)
C44 P2 C29 C28 99.1(9)
C44 P2 C29 C30 -85.5(7)
C44 P2 C41 C42 177.4(6)
C44 P2 C41 C43 -55.3(7)
C53 C47 C48 C49 -173.4(8)
C53 C47 C48 C50 5.8(12)
C53 C52 C51 C50 1.8(15)
C47 C53 C52 C51 2.4(13)
C47 C48 C50 C51 -1.6(14)
C26 C25 C24 C23 1.2(13)
C40 C39 C33 N3 0.5(10)
C40 C39 C33 C34 -179.5(6)
C40 C39 C38 C37 178.2(7)
C8 C7 C9 C10 -178.1(8)
C14 P1 N2 Fe1 80.5(5)
C14 P1 N2 C20 -108.7(7)
C14 P1 C2 C1 -95.1(8)
C14 P1 C2 C3 81.0(7)
C14 P1 C17 C19 -175.4(7)
C14 P1 C17 C18 56.1(8)
C32 C28 C29 P2 179.8(6)
C32 C28 C29 C30 4.1(10)
C32 C31 C30 C29 -25.9(8)
C27 C26 C25 C24 -176.6(8)
C17 P1 N2 Fe1 -160.4(4)
C17 P1 N2 C20 10.4(7)
C17 P1 C2 C1 152.5(8)
C17 P1 C2 C3 -31.5(8)
C17 P1 C14 C018 174.0(6)
C17 P1 C14 C16 51.7(8)
C38 C39 C33 N3 -179.6(6)
C38 C39 C33 C34 0.4(10)
C30 C31 C32 C28 29.0(8)
C23 C21 C20 N2 -179.7(7)
C23 C21 C20 C26 5.2(11)
C35 C34 C36 C37 -178.0(8)
C52 C53 C47 N4 178.2(7)
C52 C53 C47 C48 -6.3(12)
C52 C51 C50 C48 -2.2(16)
C49 C48 C50 C51 177.7(9)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 -0.157 -0.157 757.9 171.6
