#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:39:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179071 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303377.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_4303377
loop_
_publ_author_name
'Andrew D. Burrows'
'Ross W. Harrington'
'Andrew S. Kirk'
'Mary F. Mahon'
'Frank Marken'
'John E. Warren'
'Michael K. Whittlesey'
_publ_section_title
;
Synthesis, Characterization, and Electrochemistry of a Series of Iron(II)
Complexes Containing Self-Assembled
1,5-Diaza-3,7-diphosphabicyclo[3.3.1]nonane Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9924
_journal_page_last               9935
_journal_paper_doi               10.1021/ic900874f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C43 H50 Cl Fe N4 P4'
_chemical_formula_weight         838.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.2440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.873(3)
_cell_length_b                   14.5374(17)
_cell_length_c                   22.100(3)
_cell_measurement_reflns_used    2068
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.531
_cell_measurement_theta_min      2.714
_cell_volume                     8047.0(17)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 16.2 SMX'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68840
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27709
_diffrn_reflns_theta_full        23.91
_diffrn_reflns_theta_max         23.91
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0038(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6833
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0715P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                3746
_reflns_number_total             6833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900874f_si_001_5.cif
_cod_data_source_block           compound_7_ssg1322
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.58360(7) 0.2500 0.0296(3) Uani 1 2 d SD . .
Fe2 Fe 0.0000 0.08074(7) 0.2500 0.0338(3) Uani 1 2 d SD . .
H1 H 0.0000 0.684(4) 0.2500 0.06(2) Uiso 1 2 d SD . .
H2 H 0.0000 0.182(4) 0.2500 0.06(2) Uiso 1 2 d SD . .
Cl1 Cl 0.0000 0.41428(12) 0.2500 0.0364(5) Uani 1 2 d S . .
Cl2 Cl 0.0000 -0.08807(13) 0.2500 0.0364(5) Uani 1 2 d S . .
P1 P -0.08423(5) 0.57323(10) 0.18470(6) 0.0320(3) Uani 1 1 d . . .
P2 P -0.03411(6) 0.61737(10) 0.32192(6) 0.0321(4) Uani 1 1 d . . .
P3 P -0.02729(6) 0.11377(10) 0.32864(7) 0.0363(4) Uani 1 1 d . . .
P4 P 0.07871(6) 0.07277(10) 0.32931(7) 0.0366(4) Uani 1 1 d . . .
N1 N -0.13324(17) 0.6917(3) 0.2440(2) 0.0386(11) Uani 1 1 d . . .
N2 N -0.13094(17) 0.5267(3) 0.2754(2) 0.0417(12) Uani 1 1 d . . .
N3 N 0.06512(19) 0.1918(4) 0.4191(3) 0.0507(13) Uani 1 1 d . . .
N4 N 0.04723(18) 0.0269(3) 0.4338(2) 0.0457(12) Uani 1 1 d . . .
C1 C -0.1597(2) 0.6147(4) 0.2620(3) 0.0457(15) Uani 1 1 d . . .
H1A H -0.1945 0.6047 0.2265 0.055 Uiso 1 1 calc R . .
H1B H -0.1672 0.6325 0.3010 0.055 Uiso 1 1 calc R . .
C2 C -0.1267(2) 0.6751(4) 0.1811(2) 0.0384(13) Uani 1 1 d . . .
H2A H -0.1104 0.7300 0.1693 0.046 Uiso 1 1 calc R . .
H2B H -0.1623 0.6657 0.1469 0.046 Uiso 1 1 calc R . .
C3 C -0.0825(2) 0.7149(4) 0.2975(2) 0.0367(13) Uani 1 1 d . . .
H3A H -0.0907 0.7349 0.3357 0.044 Uiso 1 1 calc R . .
H3B H -0.0655 0.7673 0.2838 0.044 Uiso 1 1 calc R . .
C4 C -0.1234(2) 0.4931(4) 0.2165(2) 0.0342(12) Uani 1 1 d . . .
H4A H -0.1589 0.4830 0.1822 0.041 Uiso 1 1 calc R . .
H4B H -0.1048 0.4330 0.2261 0.041 Uiso 1 1 calc R . .
C5 C -0.0811(2) 0.5314(4) 0.3334(2) 0.0352(13) Uani 1 1 d . . .
H5A H -0.0639 0.4701 0.3415 0.042 Uiso 1 1 calc R . .
H5B H -0.0898 0.5483 0.3718 0.042 Uiso 1 1 calc R . .
C6 C -0.1059(2) 0.5317(3) 0.1011(2) 0.0311(12) Uani 1 1 d . . .
C7 C -0.1415(2) 0.5782(4) 0.0475(2) 0.0386(13) Uani 1 1 d . . .
H7 H -0.1552 0.6364 0.0535 0.046 Uiso 1 1 calc R . .
C8 C -0.1571(2) 0.5409(4) -0.0139(3) 0.0425(14) Uani 1 1 d . . .
H8 H -0.1811 0.5741 -0.0497 0.051 Uiso 1 1 calc R . .
C9 C -0.1386(2) 0.4558(4) -0.0244(3) 0.0428(14) Uani 1 1 d . . .
H9 H -0.1499 0.4302 -0.0668 0.051 Uiso 1 1 calc R . .
C10 C -0.1030(2) 0.4085(4) 0.0282(2) 0.0406(14) Uani 1 1 d . . .
H10 H -0.0900 0.3498 0.0219 0.049 Uiso 1 1 calc R . .
C11 C -0.0863(2) 0.4467(4) 0.0899(3) 0.0385(13) Uani 1 1 d . . .
H11 H -0.0610 0.4146 0.1252 0.046 Uiso 1 1 calc R . .
C12 C 0.0062(2) 0.6580(4) 0.4027(2) 0.0326(12) Uani 1 1 d . . .
C13 C 0.0313(2) 0.7442(4) 0.4078(3) 0.0386(13) Uani 1 1 d . . .
H13 H 0.0266 0.7789 0.3697 0.046 Uiso 1 1 calc R . .
C14 C 0.0630(2) 0.7789(4) 0.4683(3) 0.0418(14) Uani 1 1 d . . .
H14 H 0.0788 0.8380 0.4717 0.050 Uiso 1 1 calc R . .
C15 C 0.0712(2) 0.7266(4) 0.5232(3) 0.0405(14) Uani 1 1 d . . .
H15 H 0.0942 0.7488 0.5643 0.049 Uiso 1 1 calc R . .
C16 C 0.0467(2) 0.6430(4) 0.5193(3) 0.0426(14) Uani 1 1 d . . .
H16 H 0.0522 0.6083 0.5576 0.051 Uiso 1 1 calc R . .
C17 C 0.0140(2) 0.6089(4) 0.4596(2) 0.0397(13) Uani 1 1 d . . .
H17 H -0.0033 0.5513 0.4574 0.048 Uiso 1 1 calc R . .
C18 C 0.0673(3) 0.1166(5) 0.4632(3) 0.0585(18) Uani 1 1 d . . .
H18A H 0.0468 0.1349 0.4904 0.070 Uiso 1 1 calc R . .
H18B H 0.1050 0.1087 0.4924 0.070 Uiso 1 1 calc R . .
C19 C 0.0098(2) 0.2132(4) 0.3781(3) 0.0474(15) Uani 1 1 d . . .
H19A H 0.0099 0.2642 0.3485 0.057 Uiso 1 1 calc R . .
H19B H -0.0094 0.2347 0.4061 0.057 Uiso 1 1 calc R . .
C20 C 0.1000(2) 0.1767(4) 0.3814(3) 0.0506(16) Uani 1 1 d . . .
H20A H 0.1374 0.1690 0.4115 0.061 Uiso 1 1 calc R . .
H20B H 0.0985 0.2312 0.3539 0.061 Uiso 1 1 calc R . .
C21 C 0.0788(2) -0.0066(4) 0.3954(3) 0.0410(14) Uani 1 1 d . . .
H21A H 0.0643 -0.0668 0.3761 0.049 Uiso 1 1 calc R . .
H21B H 0.1161 -0.0164 0.4251 0.049 Uiso 1 1 calc R . .
C22 C -0.0112(2) 0.0301(4) 0.3968(3) 0.0403(14) Uani 1 1 d . . .
H22A H -0.0299 0.0483 0.4262 0.048 Uiso 1 1 calc R . .
H22B H -0.0240 -0.0318 0.3794 0.048 Uiso 1 1 calc R . .
C23 C -0.0948(2) 0.1538(4) 0.3157(3) 0.0350(13) Uani 1 1 d . . .
C24 C -0.1313(2) 0.1040(4) 0.3341(3) 0.0381(13) Uani 1 1 d . . .
H24 H -0.1220 0.0446 0.3527 0.046 Uiso 1 1 calc R . .
C25 C -0.1808(2) 0.1403(4) 0.3255(3) 0.0408(14) Uani 1 1 d . . .
H25 H -0.2055 0.1055 0.3379 0.049 Uiso 1 1 calc R . .
C26 C -0.1948(2) 0.2266(4) 0.2990(3) 0.0463(15) Uani 1 1 d . . .
H26 H -0.2290 0.2509 0.2933 0.056 Uiso 1 1 calc R . .
C27 C -0.1591(2) 0.2781(4) 0.2808(3) 0.0496(16) Uani 1 1 d . . .
H27 H -0.1685 0.3381 0.2633 0.060 Uiso 1 1 calc R . .
C28 C -0.1095(2) 0.2410(4) 0.2882(3) 0.0438(14) Uani 1 1 d . . .
H28 H -0.0854 0.2752 0.2745 0.053 Uiso 1 1 calc R . .
C29 C 0.1396(2) 0.0329(4) 0.3187(2) 0.0346(12) Uani 1 1 d . . .
C30 C 0.1869(2) 0.0835(4) 0.3382(3) 0.0417(14) Uani 1 1 d . . .
H30 H 0.1882 0.1425 0.3573 0.050 Uiso 1 1 calc R . .
C31 C 0.2321(2) 0.0486(4) 0.3301(3) 0.0461(15) Uani 1 1 d . . .
H31 H 0.2640 0.0840 0.3436 0.055 Uiso 1 1 calc R . .
C32 C 0.2313(2) -0.0367(4) 0.3028(3) 0.0462(15) Uani 1 1 d . . .
H32 H 0.2623 -0.0599 0.2970 0.055 Uiso 1 1 calc R . .
C33 C 0.1847(2) -0.0888(4) 0.2836(3) 0.0484(15) Uani 1 1 d . . .
H33 H 0.1841 -0.1484 0.2657 0.058 Uiso 1 1 calc R . .
C34 C 0.1391(2) -0.0538(4) 0.2907(3) 0.0429(14) Uani 1 1 d . . .
H34 H 0.1071 -0.0890 0.2765 0.051 Uiso 1 1 calc R . .
C35 C -0.2469(3) 0.7338(5) -0.0599(3) 0.0580(18) Uani 1 1 d . . .
H35 H -0.2448 0.7225 -0.1012 0.070 Uiso 1 1 calc R . .
C36 C -0.2828(3) 0.6849(4) -0.0404(3) 0.0572(17) Uani 1 1 d . . .
H36 H -0.3055 0.6400 -0.0681 0.069 Uiso 1 1 calc R . .
C37 C -0.2850(3) 0.7022(5) 0.0197(4) 0.0596(18) Uani 1 1 d . . .
H37 H -0.3095 0.6688 0.0333 0.071 Uiso 1 1 calc R . .
C38 C 0.2451(4) 0.1818(7) 0.5285(4) 0.071(4) Uani 0.50 1 d PG A 1
H38 H 0.2583 0.2080 0.4978 0.085 Uiso 0.50 1 calc PR A 1
C39 C 0.2185(4) 0.2365(6) 0.5586(5) 0.068(4) Uani 0.50 1 d PG A 1
H39 H 0.2135 0.3002 0.5485 0.082 Uiso 0.50 1 calc PR A 1
C40 C 0.1993(4) 0.1982(7) 0.6034(5) 0.094(7) Uani 0.50 1 d PG A 1
H40 H 0.1811 0.2356 0.6240 0.112 Uiso 0.50 1 calc PR A 1
C41 C 0.2067(5) 0.1050(7) 0.6182(5) 0.074(7) Uani 0.50 1 d PG A 1
H41 H 0.1936 0.0788 0.6488 0.089 Uiso 0.50 1 calc PR A 1
C42 C 0.2333(5) 0.0503(6) 0.5881(5) 0.067(5) Uani 0.50 1 d PG A 1
H42 H 0.2384 -0.0134 0.5982 0.080 Uiso 0.50 1 calc PR A 1
C43 C 0.2525(5) 0.0887(7) 0.5432(5) 0.081(7) Uani 0.50 1 d PG A 1
H43 H 0.2707 0.0512 0.5227 0.097 Uiso 0.50 1 calc PR A 1
C38A C 0.1873(4) 0.0417(7) 0.5701(5) 0.059(4) Uani 0.50 1 d PG B 2
H38A H 0.1594 -0.0021 0.5544 0.071 Uiso 0.50 1 calc PR B 2
C39A C 0.1860(4) 0.1073(9) 0.6153(5) 0.090(8) Uani 0.50 1 d PG B 2
H39A H 0.1571 0.1082 0.6304 0.108 Uiso 0.50 1 calc PR B 2
C40A C 0.2269(5) 0.1714(7) 0.6384(4) 0.087(6) Uani 0.50 1 d PG B 2
H40A H 0.2260 0.2162 0.6693 0.105 Uiso 0.50 1 calc PR B 2
C41A C 0.2692(4) 0.1700(7) 0.6164(5) 0.066(4) Uani 0.50 1 d PG B 2
H41A H 0.2972 0.2138 0.6322 0.079 Uiso 0.50 1 calc PR B 2
C42A C 0.2706(4) 0.1044(8) 0.5712(5) 0.066(6) Uani 0.50 1 d PG B 2
H42A H 0.2995 0.1035 0.5561 0.079 Uiso 0.50 1 calc PR B 2
C43A C 0.2296(4) 0.0403(7) 0.5481(5) 0.068(5) Uani 0.50 1 d PG B 2
H43A H 0.2306 -0.0045 0.5172 0.081 Uiso 0.50 1 calc PR B 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P2 153.72(9) . 2 ?
P2 Fe1 P1 83.59(5) . . ?
P2 Fe1 P1 98.20(5) 2 . ?
P2 Fe1 P1 98.20(5) . 2 ?
P2 Fe1 P1 83.59(5) 2 2 ?
P1 Fe1 P1 172.16(9) . 2 ?
P2 Fe1 Cl1 103.14(5) . . ?
P2 Fe1 Cl1 103.14(5) 2 . ?
P1 Fe1 Cl1 86.08(4) . . ?
P1 Fe1 Cl1 86.08(4) 2 . ?
P3 Fe2 P3 154.44(10) . 2 ?
P3 Fe2 P4 98.22(5) . 2 ?
P3 Fe2 P4 83.13(5) 2 2 ?
P3 Fe2 P4 83.13(5) . . ?
P3 Fe2 P4 98.21(5) 2 . ?
P4 Fe2 P4 173.99(9) 2 . ?
P3 Fe2 Cl2 102.78(5) . . ?
P3 Fe2 Cl2 102.78(5) 2 . ?
P4 Fe2 Cl2 86.99(5) 2 . ?
P4 Fe2 Cl2 86.99(5) . . ?
C6 P1 C2 104.8(2) . . ?
C6 P1 C4 99.1(2) . . ?
C2 P1 C4 95.3(2) . . ?
C6 P1 Fe1 124.03(17) . . ?
C2 P1 Fe1 116.32(19) . . ?
C4 P1 Fe1 112.40(18) . . ?
C12 P2 C5 106.1(2) . . ?
C12 P2 C3 98.1(2) . . ?
C5 P2 C3 96.5(2) . . ?
C12 P2 Fe1 122.45(17) . . ?
C5 P2 Fe1 115.97(17) . . ?
C3 P2 Fe1 113.39(17) . . ?
C23 P3 C22 105.1(2) . . ?
C23 P3 C19 97.7(3) . . ?
C22 P3 C19 96.5(3) . . ?
C23 P3 Fe2 123.35(18) . . ?
C22 P3 Fe2 117.19(18) . . ?
C19 P3 Fe2 112.11(19) . . ?
C29 P4 C20 104.4(3) . . ?
C29 P4 C21 99.1(2) . . ?
C20 P4 C21 96.0(3) . . ?
C29 P4 Fe2 124.01(17) . . ?
C20 P4 Fe2 116.1(2) . . ?
C21 P4 Fe2 112.56(19) . . ?
C1 N1 C2 111.4(4) . . ?
C1 N1 C3 110.8(4) . . ?
C2 N1 C3 113.5(4) . . ?
C1 N2 C4 109.9(4) . . ?
C1 N2 C5 112.3(4) . . ?
C4 N2 C5 114.1(4) . . ?
C18 N3 C19 111.1(5) . . ?
C18 N3 C20 112.8(5) . . ?
C19 N3 C20 113.0(5) . . ?
C18 N4 C21 110.5(4) . . ?
C18 N4 C22 111.2(5) . . ?
C21 N4 C22 114.0(4) . . ?
N1 C1 N2 116.9(4) . . ?
N1 C2 P1 111.7(3) . . ?
N1 C3 P2 113.6(4) . . ?
N2 C4 P1 113.7(3) . . ?
N2 C5 P2 111.1(3) . . ?
C7 C6 C11 117.6(5) . . ?
C7 C6 P1 124.5(4) . . ?
C11 C6 P1 117.9(4) . . ?
C8 C7 C6 121.0(5) . . ?
C7 C8 C9 121.1(5) . . ?
C8 C9 C10 118.8(5) . . ?
C11 C10 C9 120.2(5) . . ?
C10 C11 C6 121.3(5) . . ?
C17 C12 C13 118.3(5) . . ?
C17 C12 P2 124.1(4) . . ?
C13 C12 P2 117.6(4) . . ?
C14 C13 C12 120.4(5) . . ?
C15 C14 C13 119.5(5) . . ?
C16 C15 C14 120.8(5) . . ?
C15 C16 C17 120.2(5) . . ?
C16 C17 C12 120.7(5) . . ?
N3 C18 N4 116.9(5) . . ?
N3 C19 P3 113.8(4) . . ?
N3 C20 P4 110.7(4) . . ?
N4 C21 P4 114.0(4) . . ?
N4 C22 P3 110.8(4) . . ?
C24 C23 C28 118.6(5) . . ?
C24 C23 P3 123.6(4) . . ?
C28 C23 P3 117.7(4) . . ?
C25 C24 C23 120.4(5) . . ?
C26 C25 C24 120.6(5) . . ?
C25 C26 C27 120.3(5) . . ?
C26 C27 C28 119.3(6) . . ?
C27 C28 C23 120.7(5) . . ?
C30 C29 C34 118.3(5) . . ?
C30 C29 P4 123.4(4) . . ?
C34 C29 P4 118.3(4) . . ?
C31 C30 C29 120.6(6) . . ?
C32 C31 C30 120.8(5) . . ?
C31 C32 C33 119.5(5) . . ?
C34 C33 C32 120.0(6) . . ?
C33 C34 C29 120.7(5) . . ?
C37 C35 C36 119.6(6) 7_465 . ?
C37 C36 C35 119.0(6) . . ?
C35 C37 C36 121.3(6) 7_465 . ?
C39 C38 C43 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C42 C41 C40 120.0 . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C38 120.0 . . ?
C39A C38A C43A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C42A C43A C38A 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2 2.1595(13) . ?
Fe1 P2 2.1595(13) 2 ?
Fe1 P1 2.2050(14) . ?
Fe1 P1 2.2050(14) 2 ?
Fe1 Cl1 2.461(2) . ?
Fe2 P3 2.1708(14) . ?
Fe2 P3 2.1708(14) 2 ?
Fe2 P4 2.2075(15) 2 ?
Fe2 P4 2.2075(15) . ?
Fe2 Cl2 2.454(2) . ?
P1 C6 1.826(5) . ?
P1 C2 1.855(5) . ?
P1 C4 1.869(5) . ?
P2 C12 1.819(5) . ?
P2 C5 1.858(5) . ?
P2 C3 1.866(5) . ?
P3 C23 1.826(5) . ?
P3 C22 1.861(6) . ?
P3 C19 1.867(6) . ?
P4 C29 1.829(5) . ?
P4 C20 1.860(6) . ?
P4 C21 1.861(5) . ?
N1 C1 1.457(7) . ?
N1 C2 1.481(6) . ?
N1 C3 1.484(6) . ?
N2 C1 1.467(7) . ?
N2 C4 1.473(6) . ?
N2 C5 1.481(6) . ?
N3 C18 1.450(8) . ?
N3 C19 1.467(7) . ?
N3 C20 1.479(7) . ?
N4 C18 1.470(7) . ?
N4 C21 1.480(6) . ?
N4 C22 1.486(7) . ?
C6 C7 1.398(7) . ?
C6 C11 1.401(7) . ?
C7 C8 1.379(7) . ?
C8 C9 1.384(8) . ?
C9 C10 1.391(7) . ?
C10 C11 1.387(7) . ?
C12 C17 1.393(7) . ?
C12 C13 1.408(7) . ?
C13 C14 1.394(7) . ?
C14 C15 1.381(7) . ?
C15 C16 1.369(7) . ?
C16 C17 1.387(7) . ?
C23 C24 1.393(7) . ?
C23 C28 1.399(7) . ?
C24 C25 1.379(7) . ?
C25 C26 1.377(8) . ?
C26 C27 1.385(8) . ?
C27 C28 1.392(7) . ?
C29 C30 1.396(7) . ?
C29 C34 1.401(7) . ?
C30 C31 1.386(7) . ?
C31 C32 1.376(8) . ?
C32 C33 1.392(8) . ?
C33 C34 1.388(7) . ?
C35 C37 1.357(9) 7_465 ?
C35 C36 1.386(9) . ?
C36 C37 1.373(9) . ?
C37 C35 1.357(9) 7_465 ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C38A C39A 1.3900 . ?
C38A C43A 1.3900 . ?
C39A C40A 1.3900 . ?
C40A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C42A C43A 1.3900 . ?
