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#$Date: 2020-08-29 08:09:53 +0300 (Sat, 29 Aug 2020) $
#$Revision: 255746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/35/2243569.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243569
loop_
_publ_author_name
'Rennie, Benjamin E.'
'Lough, Alan J.'
'Morris, Robert H.'
_publ_section_title
;
 Crystal structure of
 bis[(R,R)-1,2-(binaphthylphosphonito)ethane]dichloridoiron(II)
 dichloromethane disolvate
;
_journal_coeditor_code           HB7939
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1525
_journal_page_last               1527
_journal_paper_doi               10.1107/S2056989020011160
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Fe Cl2 (C42 H28 O4 P2)2], 2C H2 Cl2'
_chemical_formula_moiety         'C84 H56 Cl2 Fe O8 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C86 H60 Cl6 Fe O8 P4'
_chemical_formula_weight         1613.77
_chemical_name_common
;
Bis[(R,R)-1,2-(binaphthylphosphonito)ethane]dichloridoiron(II)
dichloromethane disolvate
;
_chemical_name_systematic
'Bis{1,2-bis[12,14-dioxa-13-phosphapentacyclo[13.8.0.0^2,11^.0^3,8^.0^18,23^]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-13-yl]ethane}dichloridoiron(II) dichloromethane disolvate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9850(3)
_cell_length_b                   11.9850(3)
_cell_length_c                   52.4508(14)
_cell_measurement_reflns_used    6128
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.28
_cell_measurement_theta_min      3.37
_cell_volume                     7534.0(3)
_computing_cell_refinement
;
APEX3 (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            97444
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.792
_diffrn_reflns_theta_min         3.370
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    4.840
_exptl_absorpt_correction_T_max  0.7395
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       Shard
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.651
_refine_ls_abs_structure_details
;
Flack x determined using 2237 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.004(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6829
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0538P)²+2.6304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                6096
_reflns_number_total             6829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb7939sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        7534.0(4)
_cod_database_code               2243569
_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_min   0.670
_shelx_estimated_absorpt_t_max   0.909
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.48561(5) 0.48561(5) 0.500000 0.0307(2) Uani d 1 . .
Cl Cl1 0.56836(9) 0.60053(9) 0.53078(2) 0.0399(2) Uani d 1 . .
P P1 0.61181(9) 0.35440(9) 0.50461(2) 0.0337(2) Uani d 1 . .
P P2 0.43146(9) 0.39087(9) 0.46724(2) 0.0323(2) Uani d 1 . .
O O1 0.7416(2) 0.3808(3) 0.49888(5) 0.0372(6) Uani d 1 . .
O O2 0.6217(2) 0.2921(2) 0.53178(5) 0.0353(6) Uani d 1 . .
O O3 0.4019(2) 0.4596(2) 0.44174(5) 0.0339(6) Uani d 1 . .
O O4 0.3269(2) 0.3037(2) 0.46814(5) 0.0344(6) Uani d 1 . .
C C1 0.7004(4) 0.2060(4) 0.53373(7) 0.0361(9) Uani d 1 . .
C C2 0.6581(4) 0.0978(4) 0.53413(8) 0.0418(10) Uani d 1 . .
H H2A 0.579905 0.085380 0.533196 0.050 Uiso calc 1 . .
C C3 0.7300(4) 0.0097(4) 0.53589(10) 0.0496(11) Uani d 1 . .
H H3A 0.701999 -0.064416 0.536442 0.060 Uiso calc 1 . .
C C4 0.8463(4) 0.0293(4) 0.53688(11) 0.0537(12) Uani d 1 . .
C C5 0.9218(6) -0.0627(6) 0.53717(18) 0.089(2) Uani d 1 . .
H H5A 0.893658 -0.136769 0.536834 0.107 Uiso calc 1 . .
C C6 1.0334(6) -0.0449(6) 0.5379(2) 0.113(3) Uani d 1 . .
H H6A 1.083186 -0.106547 0.538366 0.136 Uiso calc 1 . .
C C7 1.0754(5) 0.0636(6) 0.53811(19) 0.092(3) Uani d 1 . .
H H7A 1.153776 0.074929 0.539014 0.111 Uiso calc 1 . .
C C8 1.0064(4) 0.1537(5) 0.53701(12) 0.0591(14) Uani d 1 . .
H H8A 1.037188 0.226617 0.536235 0.071 Uiso calc 1 . .
C C9 0.8892(4) 0.1397(4) 0.53701(9) 0.0456(11) Uani d 1 . .
C C10 0.8124(4) 0.2319(4) 0.53615(8) 0.0373(9) Uani d 1 . .
C C11 0.8094(3) 0.4228(4) 0.51800(8) 0.0379(9) Uani d 1 . .
C C12 0.8427(4) 0.5346(4) 0.51600(9) 0.0465(11) Uani d 1 . .
H H12A 0.813430 0.580538 0.502853 0.056 Uiso calc 1 . .
C C13 0.9167(4) 0.5764(4) 0.53291(10) 0.0492(11) Uani d 1 . .
H H13A 0.942837 0.650745 0.530978 0.059 Uiso calc 1 . .
C C14 0.9554(4) 0.5108(4) 0.55342(9) 0.0474(11) Uani d 1 . .
C C15 1.0300(4) 0.5549(5) 0.57174(10) 0.0575(14) Uani d 1 . .
H H15A 1.055261 0.629720 0.570101 0.069 Uiso calc 1 . .
C C16 1.0661(4) 0.4915(6) 0.59175(10) 0.0643(16) Uani d 1 . .
H H16A 1.117585 0.521650 0.603679 0.077 Uiso calc 1 . .
C C17 1.0269(4) 0.3816(6) 0.59468(9) 0.0601(15) Uani d 1 . .
H H17A 1.050230 0.338638 0.608946 0.072 Uiso calc 1 . .
C C18 0.9563(4) 0.3363(5) 0.57739(9) 0.0508(12) Uani d 1 . .
H H18A 0.930467 0.262106 0.579789 0.061 Uiso calc 1 . .
C C19 0.9200(4) 0.3976(4) 0.55571(8) 0.0426(10) Uani d 1 . .
C C20 0.8477(4) 0.3513(4) 0.53680(8) 0.0371(9) Uani d 1 . .
C C21 0.3784(3) 0.3994(3) 0.41950(7) 0.0335(8) Uani d 1 . .
C C22 0.4624(4) 0.3994(4) 0.40081(7) 0.0362(9) Uani d 1 . .
H H22A 0.531106 0.436819 0.403744 0.043 Uiso calc 1 . .
C C23 0.4439(4) 0.3446(4) 0.37837(7) 0.0389(10) Uani d 1 . .
H H23A 0.499050 0.346153 0.365362 0.047 Uiso calc 1 . .
C C24 0.3424(4) 0.2853(4) 0.37431(7) 0.0363(9) Uani d 1 . .
C C25 0.3247(4) 0.2241(4) 0.35164(8) 0.0417(10) Uani d 1 . .
H H25A 0.380036 0.224733 0.338670 0.050 Uiso calc 1 . .
C C26 0.2295(5) 0.1645(4) 0.34819(8) 0.0500(12) Uani d 1 . .
H H26A 0.217885 0.125179 0.332686 0.060 Uiso calc 1 . .
C C27 0.1484(4) 0.1608(4) 0.36740(9) 0.0481(11) Uani d 1 . .
H H27A 0.083146 0.116987 0.365020 0.058 Uiso calc 1 . .
C C28 0.1619(4) 0.2196(4) 0.38956(8) 0.0427(10) Uani d 1 . .
H H28A 0.106033 0.216276 0.402372 0.051 Uiso calc 1 . .
C C29 0.2589(4) 0.2855(4) 0.39357(7) 0.0355(9) Uani d 1 . .
C C30 0.2764(4) 0.3487(4) 0.41655(7) 0.0333(9) Uani d 1 . .
C C31 0.2185(4) 0.3375(4) 0.46197(7) 0.0339(9) Uani d 1 . .
C C32 0.1400(4) 0.3397(4) 0.48183(7) 0.0373(9) Uani d 1 . .
H H32A 0.162733 0.324610 0.498837 0.045 Uiso calc 1 . .
C C33 0.0315(4) 0.3634(4) 0.47672(8) 0.0393(9) Uani d 1 . .
H H33A -0.022239 0.360296 0.490023 0.047 Uiso calc 1 . .
C C34 -0.0025(4) 0.3928(4) 0.45168(8) 0.0388(9) Uani d 1 . .
C C35 -0.1140(4) 0.4256(4) 0.44645(9) 0.0450(11) Uani d 1 . .
H H35A -0.167964 0.422774 0.459712 0.054 Uiso calc 1 . .
C C36 -0.1453(4) 0.4611(5) 0.42290(9) 0.0551(13) Uani d 1 . .
H H36A -0.220192 0.482903 0.419637 0.066 Uiso calc 1 . .
C C37 -0.0645(4) 0.4647(5) 0.40342(9) 0.0516(12) Uani d 1 . .
H H37A -0.085610 0.489889 0.386940 0.062 Uiso calc 1 . .
C C38 0.0438(4) 0.4330(4) 0.40761(8) 0.0427(10) Uani d 1 . .
H H38A 0.096525 0.437562 0.394122 0.051 Uiso calc 1 . .
C C39 0.0780(4) 0.3936(4) 0.43172(8) 0.0361(9) Uani d 1 . .
C C40 0.1903(3) 0.3591(3) 0.43689(7) 0.0323(8) Uani d 1 . .
C C41 0.5918(4) 0.2427(4) 0.48152(8) 0.0401(10) Uani d 1 . .
H H41A 0.664247 0.207405 0.477382 0.048 Uiso calc 1 . .
H H41B 0.541652 0.184854 0.488634 0.048 Uiso calc 1 . .
C C42 0.5401(4) 0.2936(4) 0.45746(7) 0.0373(9) Uani d 1 . .
H H42A 0.507843 0.234114 0.446639 0.045 Uiso calc 1 . .
H H42B 0.597990 0.333187 0.447484 0.045 Uiso calc 1 . .
Cl Cl2 -0.2595(4) 0.2896(5) 0.33679(12) 0.169(2) Uani d 0.700(6) A 1
Cl Cl3 -0.1596(4) 0.1350(3) 0.36972(10) 0.1311(17) Uani d 0.700(6) A 1
C C1S -0.1387(12) 0.2258(12) 0.3414(3) 0.097(4) Uani d 0.700(6) A 1
H H1SA -0.078690 0.280818 0.344595 0.116 Uiso calc 0.700(6) A 1
H H1SB -0.118299 0.180567 0.326295 0.116 Uiso calc 0.700(6) A 1
Cl Cl4 -0.1512(15) 0.0882(16) 0.4023(3) 0.218(7) Uani d 0.300(6) A 2
Cl Cl5 -0.1366(19) 0.188(2) 0.3518(3) 0.222(7) Uani d 0.300(6) A 2
C C2S -0.182(3) 0.200(2) 0.3855(4) 0.125(7) Uani d 0.300(6) A 2
H H2SB -0.144838 0.265583 0.393264 0.150 Uiso calc 0.300(6) A 2
H H2SA -0.263197 0.212535 0.386018 0.150 Uiso calc 0.300(6) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle
_geom_angle_publ_flag
P2 Fe1 P2 . 7_556 108.49(7) y
P2 Fe1 P1 . 7_556 93.40(4) y
P2 Fe1 P1 7_556 7_556 85.30(4) ?
P2 Fe1 P1 . . 85.30(4) y
P2 Fe1 P1 7_556 . 93.40(4) ?
P1 Fe1 P1 7_556 . 177.78(7) y
P2 Fe1 Cl1 . 7_556 81.43(4) y
P2 Fe1 Cl1 7_556 7_556 170.01(5) ?
P1 Fe1 Cl1 7_556 7_556 93.07(4) ?
P1 Fe1 Cl1 . 7_556 88.52(4) y
P2 Fe1 Cl1 . . 170.02(5) y
P2 Fe1 Cl1 7_556 . 81.43(4) ?
P1 Fe1 Cl1 7_556 . 88.51(4) ?
P1 Fe1 Cl1 . . 93.07(4) y
Cl1 Fe1 Cl1 7_556 . 88.69(6) y
O2 P1 O1 . . 100.60(15) ?
O2 P1 C41 . . 104.87(18) ?
O1 P1 C41 . . 98.46(19) ?
O2 P1 Fe1 . . 118.67(11) ?
O1 P1 Fe1 . . 120.18(12) ?
C41 P1 Fe1 . . 111.26(15) ?
O3 P2 O4 . . 100.52(14) ?
O3 P2 C42 . . 104.53(17) ?
O4 P2 C42 . . 98.48(18) ?
O3 P2 Fe1 . . 117.25(11) ?
O4 P2 Fe1 . . 122.98(11) ?
C42 P2 Fe1 . . 110.23(14) ?
C11 O1 P1 . . 120.1(2) ?
C1 O2 P1 . . 117.1(2) ?
C21 O3 P2 . . 118.2(2) ?
C31 O4 P2 . . 121.4(3) ?
C10 C1 C2 . . 124.1(4) ?
C10 C1 O2 . . 119.6(4) ?
C2 C1 O2 . . 116.2(4) ?
C3 C2 C1 . . 119.4(4) ?
C3 C2 H2A . . 120.3 ?
C1 C2 H2A . . 120.3 ?
C2 C3 C4 . . 119.7(5) ?
C2 C3 H3A . . 120.1 ?
C4 C3 H3A . . 120.1 ?
C3 C4 C9 . . 120.8(4) ?
C3 C4 C5 . . 119.8(5) ?
C9 C4 C5 . . 119.4(5) ?
C6 C5 C4 . . 120.3(7) ?
C6 C5 H5A . . 119.8 ?
C4 C5 H5A . . 119.8 ?
C5 C6 C7 . . 120.2(6) ?
C5 C6 H6A . . 119.9 ?
C7 C6 H6A . . 119.9 ?
C8 C7 C6 . . 121.3(6) ?
C8 C7 H7A . . 119.3 ?
C6 C7 H7A . . 119.3 ?
C7 C8 C9 . . 120.6(5) ?
C7 C8 H8A . . 119.7 ?
C9 C8 H8A . . 119.7 ?
C8 C9 C4 . . 118.0(4) ?
C8 C9 C10 . . 122.9(5) ?
C4 C9 C10 . . 119.0(4) ?
C1 C10 C9 . . 116.8(4) ?
C1 C10 C20 . . 119.4(4) ?
C9 C10 C20 . . 123.7(4) ?
C20 C11 O1 . . 119.0(4) ?
C20 C11 C12 . . 123.4(4) ?
O1 C11 C12 . . 117.4(4) ?
C13 C12 C11 . . 119.5(5) ?
C13 C12 H12A . . 120.2 ?
C11 C12 H12A . . 120.2 ?
C12 C13 C14 . . 120.6(5) ?
C12 C13 H13A . . 119.7 ?
C14 C13 H13A . . 119.7 ?
C13 C14 C15 . . 121.1(5) ?
C13 C14 C19 . . 119.7(4) ?
C15 C14 C19 . . 119.1(5) ?
C16 C15 C14 . . 120.9(6) ?
C16 C15 H15A . . 119.5 ?
C14 C15 H15A . . 119.5 ?
C15 C16 C17 . . 119.9(5) ?
C15 C16 H16A . . 120.0 ?
C17 C16 H16A . . 120.0 ?
C18 C17 C16 . . 120.7(5) ?
C18 C17 H17A . . 119.7 ?
C16 C17 H17A . . 119.7 ?
C17 C18 C19 . . 121.3(6) ?
C17 C18 H18A . . 119.3 ?
C19 C18 H18A . . 119.3 ?
C18 C19 C14 . . 117.9(5) ?
C18 C19 C20 . . 122.7(5) ?
C14 C19 C20 . . 119.4(4) ?
C11 C20 C19 . . 117.0(4) ?
C11 C20 C10 . . 118.9(4) ?
C19 C20 C10 . . 124.0(4) ?
C30 C21 O3 . . 120.0(3) ?
C30 C21 C22 . . 124.0(4) ?
O3 C21 C22 . . 115.9(4) ?
C23 C22 C21 . . 119.0(4) ?
C23 C22 H22A . . 120.5 ?
C21 C22 H22A . . 120.5 ?
C22 C23 C24 . . 120.5(4) ?
C22 C23 H23A . . 119.8 ?
C24 C23 H23A . . 119.8 ?
C25 C24 C29 . . 119.6(4) ?
C25 C24 C23 . . 120.8(4) ?
C29 C24 C23 . . 119.6(4) ?
C26 C25 C24 . . 120.7(4) ?
C26 C25 H25A . . 119.6 ?
C24 C25 H25A . . 119.6 ?
C25 C26 C27 . . 120.2(4) ?
C25 C26 H26A . . 119.9 ?
C27 C26 H26A . . 119.9 ?
C28 C27 C26 . . 120.8(4) ?
C28 C27 H27A . . 119.6 ?
C26 C27 H27A . . 119.6 ?
C27 C28 C29 . . 120.6(4) ?
C27 C28 H28A . . 119.7 ?
C29 C28 H28A . . 119.7 ?
C28 C29 C24 . . 118.0(4) ?
C28 C29 C30 . . 122.4(4) ?
C24 C29 C30 . . 119.6(4) ?
C21 C30 C29 . . 117.2(4) ?
C21 C30 C40 . . 119.9(4) ?
C29 C30 C40 . . 122.9(4) ?
C40 C31 O4 . . 120.1(4) ?
C40 C31 C32 . . 122.6(4) ?
O4 C31 C32 . . 117.2(3) ?
C33 C32 C31 . . 120.0(4) ?
C33 C32 H32A . . 120.0 ?
C31 C32 H32A . . 120.0 ?
C32 C33 C34 . . 120.6(4) ?
C32 C33 H33A . . 119.7 ?
C34 C33 H33A . . 119.7 ?
C33 C34 C35 . . 121.1(4) ?
C33 C34 C39 . . 119.2(4) ?
C35 C34 C39 . . 119.6(4) ?
C36 C35 C34 . . 121.5(4) ?
C36 C35 H35A . . 119.3 ?
C34 C35 H35A . . 119.3 ?
C35 C36 C37 . . 118.6(5) ?
C35 C36 H36A . . 120.7 ?
C37 C36 H36A . . 120.7 ?
C38 C37 C36 . . 121.8(4) ?
C38 C37 H37A . . 119.1 ?
C36 C37 H37A . . 119.1 ?
C37 C38 C39 . . 120.8(4) ?
C37 C38 H38A . . 119.6 ?
C39 C38 H38A . . 119.6 ?
C38 C39 C34 . . 117.7(4) ?
C38 C39 C40 . . 122.6(4) ?
C34 C39 C40 . . 119.7(4) ?
C31 C40 C39 . . 117.6(4) ?
C31 C40 C30 . . 119.8(4) ?
C39 C40 C30 . . 122.6(3) ?
C42 C41 P1 . . 107.9(3) ?
C42 C41 H41A . . 110.1 ?
P1 C41 H41A . . 110.1 ?
C42 C41 H41B . . 110.1 ?
P1 C41 H41B . . 110.1 ?
H41A C41 H41B . . 108.4 ?
C41 C42 P2 . . 108.2(3) ?
C41 C42 H42A . . 110.1 ?
P2 C42 H42A . . 110.1 ?
C41 C42 H42B . . 110.1 ?
P2 C42 H42B . . 110.1 ?
H42A C42 H42B . . 108.4 ?
Cl2 C1S Cl3 . . 105.6(8) ?
Cl2 C1S H1SA . . 110.6 ?
Cl3 C1S H1SA . . 110.6 ?
Cl2 C1S H1SB . . 110.6 ?
Cl3 C1S H1SB . . 110.6 ?
H1SA C1S H1SB . . 108.7 ?
Cl4 C2S Cl5 . . 112.5(14) ?
Cl4 C2S H2SB . . 109.1 ?
Cl5 C2S H2SB . . 109.1 ?
Cl4 C2S H2SA . . 109.1 ?
Cl5 C2S H2SA . . 109.1 ?
H2SB C2S H2SA . . 107.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 P2 . 2.1594(11) y
Fe1 P2 7_556 2.1595(11) y
Fe1 P1 7_556 2.1952(10) y
Fe1 P1 . 2.1952(10) y
Fe1 Cl1 7_556 2.3422(11) y
Fe1 Cl1 . 2.3423(11) y
P1 O2 . 1.613(3) ?
P1 O1 . 1.616(3) ?
P1 C41 . 1.821(4) ?
P2 O3 . 1.611(3) ?
P2 O4 . 1.632(3) ?
P2 C42 . 1.821(4) ?
O1 C11 . 1.386(5) ?
O2 C1 . 1.401(5) ?
O3 C21 . 1.400(5) ?
O4 C31 . 1.398(5) ?
C1 C10 . 1.384(6) ?
C1 C2 . 1.393(7) ?
C2 C3 . 1.366(7) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.415(7) ?
C3 H3A . 0.9500 ?
C4 C9 . 1.419(8) ?
C4 C5 . 1.426(8) ?
C5 C6 . 1.355(10) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.395(11) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.361(8) ?
C7 H7A . 0.9500 ?
C8 C9 . 1.415(7) ?
C8 H8A . 0.9500 ?
C9 C10 . 1.439(6) ?
C10 C20 . 1.493(7) ?
C11 C20 . 1.385(6) ?
C11 C12 . 1.401(7) ?
C12 C13 . 1.350(7) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.411(7) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.415(7) ?
C14 C19 . 1.426(8) ?
C15 C16 . 1.366(9) ?
C15 H15A . 0.9500 ?
C16 C17 . 1.408(10) ?
C16 H16A . 0.9500 ?
C17 C18 . 1.354(8) ?
C17 H17A . 0.9500 ?
C18 C19 . 1.422(7) ?
C18 H18A . 0.9500 ?
C19 C20 . 1.429(6) ?
C21 C30 . 1.375(6) ?
C21 C22 . 1.405(6) ?
C22 C23 . 1.366(6) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.426(7) ?
C23 H23A . 0.9500 ?
C24 C25 . 1.413(6) ?
C24 C29 . 1.422(6) ?
C25 C26 . 1.359(7) ?
C25 H25A . 0.9500 ?
C26 C27 . 1.401(8) ?
C26 H26A . 0.9500 ?
C27 C28 . 1.369(6) ?
C27 H27A . 0.9500 ?
C28 C29 . 1.420(6) ?
C28 H28A . 0.9500 ?
C29 C30 . 1.439(6) ?
C30 C40 . 1.489(6) ?
C31 C40 . 1.383(6) ?
C31 C32 . 1.404(6) ?
C32 C33 . 1.358(7) ?
C32 H32A . 0.9500 ?
C33 C34 . 1.419(6) ?
C33 H33A . 0.9500 ?
C34 C35 . 1.420(7) ?
C34 C39 . 1.423(6) ?
C35 C36 . 1.359(7) ?
C35 H35A . 0.9500 ?
C36 C37 . 1.409(7) ?
C36 H36A . 0.9500 ?
C37 C38 . 1.370(7) ?
C37 H37A . 0.9500 ?
C38 C39 . 1.411(6) ?
C38 H38A . 0.9500 ?
C39 C40 . 1.434(6) ?
C41 C42 . 1.532(6) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
Cl2 C1S . 1.656(15) ?
Cl3 C1S . 1.859(11) ?
C1S H1SA . 0.9900 ?
C1S H1SB . 0.9900 ?
Cl4 C2S . 1.644(18) ?
Cl5 C2S . 1.852(15) ?
C2S H2SB . 0.9900 ?
C2S H2SA . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
C32 H32A O4 7_556 0.95 2.42 3.280(5) 150 yes
C35 H35A O1 1_455 0.95 2.38 3.293(5) 162 yes
C7 H7A Cg2 7_656 0.95 2.57 3.516(6) 178 yes
C17 H17A Cg3 7_656 0.95 2.59 3.396(6) 143 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 P1 O1 C11 . . . . -44.5(3) ?
C41 P1 O1 C11 . . . . -151.5(3) ?
Fe1 P1 O1 C11 . . . . 87.8(3) ?
O1 P1 O2 C1 . . . . -49.0(3) ?
C41 P1 O2 C1 . . . . 52.8(3) ?
Fe1 P1 O2 C1 . . . . 177.7(3) ?
O4 P2 O3 C21 . . . . -50.9(3) ?
C42 P2 O3 C21 . . . . 50.8(3) ?
Fe1 P2 O3 C21 . . . . 173.2(2) ?
O3 P2 O4 C31 . . . . -40.3(3) ?
C42 P2 O4 C31 . . . . -146.9(3) ?
Fe1 P2 O4 C31 . . . . 92.2(3) ?
P1 O2 C1 C10 . . . . 76.8(4) ?
P1 O2 C1 C2 . . . . -105.8(4) ?
C10 C1 C2 C3 . . . . -3.0(7) ?
O2 C1 C2 C3 . . . . 179.7(4) ?
C1 C2 C3 C4 . . . . -1.0(7) ?
C2 C3 C4 C9 . . . . 2.3(8) ?
C2 C3 C4 C5 . . . . -176.3(6) ?
C3 C4 C5 C6 . . . . 179.5(8) ?
C9 C4 C5 C6 . . . . 0.9(12) ?
C4 C5 C6 C7 . . . . -0.8(16) ?
C5 C6 C7 C8 . . . . -1.3(16) ?
C6 C7 C8 C9 . . . . 3.4(13) ?
C7 C8 C9 C4 . . . . -3.2(9) ?
C7 C8 C9 C10 . . . . 179.3(6) ?
C3 C4 C9 C8 . . . . -177.6(5) ?
C5 C4 C9 C8 . . . . 1.0(8) ?
C3 C4 C9 C10 . . . . 0.0(7) ?
C5 C4 C9 C10 . . . . 178.7(6) ?
C2 C1 C10 C9 . . . . 5.3(6) ?
O2 C1 C10 C9 . . . . -177.5(4) ?
C2 C1 C10 C20 . . . . -176.8(4) ?
O2 C1 C10 C20 . . . . 0.4(6) ?
C8 C9 C10 C1 . . . . 173.8(5) ?
C4 C9 C10 C1 . . . . -3.6(6) ?
C8 C9 C10 C20 . . . . -4.0(7) ?
C4 C9 C10 C20 . . . . 178.5(4) ?
P1 O1 C11 C20 . . . . 76.4(4) ?
P1 O1 C11 C12 . . . . -108.5(4) ?
C20 C11 C12 C13 . . . . 0.7(7) ?
O1 C11 C12 C13 . . . . -174.1(4) ?
C11 C12 C13 C14 . . . . -3.9(7) ?
C12 C13 C14 C15 . . . . -177.8(5) ?
C12 C13 C14 C19 . . . . 2.7(7) ?
C13 C14 C15 C16 . . . . 179.1(5) ?
C19 C14 C15 C16 . . . . -1.4(7) ?
C14 C15 C16 C17 . . . . -1.6(8) ?
C15 C16 C17 C18 . . . . 2.1(8) ?
C16 C17 C18 C19 . . . . 0.4(8) ?
C17 C18 C19 C14 . . . . -3.3(7) ?
C17 C18 C19 C20 . . . . 178.4(5) ?
C13 C14 C19 C18 . . . . -176.7(4) ?
C15 C14 C19 C18 . . . . 3.8(6) ?
C13 C14 C19 C20 . . . . 1.6(7) ?
C15 C14 C19 C20 . . . . -177.9(4) ?
O1 C11 C20 C19 . . . . 178.3(4) ?
C12 C11 C20 C19 . . . . 3.5(6) ?
O1 C11 C20 C10 . . . . -1.3(6) ?
C12 C11 C20 C10 . . . . -176.1(4) ?
C18 C19 C20 C11 . . . . 173.7(4) ?
C14 C19 C20 C11 . . . . -4.5(6) ?
C18 C19 C20 C10 . . . . -6.7(7) ?
C14 C19 C20 C10 . . . . 175.1(4) ?
C1 C10 C20 C11 . . . . -50.5(6) ?
C9 C10 C20 C11 . . . . 127.3(4) ?
C1 C10 C20 C19 . . . . 130.0(4) ?
C9 C10 C20 C19 . . . . -52.3(6) ?
P2 O3 C21 C30 . . . . 76.9(4) ?
P2 O3 C21 C22 . . . . -105.7(4) ?
C30 C21 C22 C23 . . . . -1.0(7) ?
O3 C21 C22 C23 . . . . -178.3(4) ?
C21 C22 C23 C24 . . . . -2.1(6) ?
C22 C23 C24 C25 . . . . -177.0(4) ?
C22 C23 C24 C29 . . . . 1.5(6) ?
C29 C24 C25 C26 . . . . -0.8(7) ?
C23 C24 C25 C26 . . . . 177.7(4) ?
C24 C25 C26 C27 . . . . -1.5(8) ?
C25 C26 C27 C28 . . . . 2.0(8) ?
C26 C27 C28 C29 . . . . -0.1(8) ?
C27 C28 C29 C24 . . . . -2.1(7) ?
C27 C28 C29 C30 . . . . 179.9(4) ?
C25 C24 C29 C28 . . . . 2.6(6) ?
C23 C24 C29 C28 . . . . -176.0(4) ?
C25 C24 C29 C30 . . . . -179.3(4) ?
C23 C24 C29 C30 . . . . 2.1(6) ?
O3 C21 C30 C29 . . . . -178.2(4) ?
C22 C21 C30 C29 . . . . 4.6(6) ?
O3 C21 C30 C40 . . . . 0.7(6) ?
C22 C21 C30 C40 . . . . -176.4(4) ?
C28 C29 C30 C21 . . . . 173.0(4) ?
C24 C29 C30 C21 . . . . -5.0(6) ?
C28 C29 C30 C40 . . . . -5.9(7) ?
C24 C29 C30 C40 . . . . 176.1(4) ?
P2 O4 C31 C40 . . . . 72.6(5) ?
P2 O4 C31 C32 . . . . -112.1(4) ?
C40 C31 C32 C33 . . . . 0.2(7) ?
O4 C31 C32 C33 . . . . -174.9(4) ?
C31 C32 C33 C34 . . . . -3.9(7) ?
C32 C33 C34 C35 . . . . -175.4(5) ?
C32 C33 C34 C39 . . . . 2.1(7) ?
C33 C34 C35 C36 . . . . 175.5(5) ?
C39 C34 C35 C36 . . . . -1.9(8) ?
C34 C35 C36 C37 . . . . 0.1(9) ?
C35 C36 C37 C38 . . . . 0.4(9) ?
C36 C37 C38 C39 . . . . 1.0(9) ?
C37 C38 C39 C34 . . . . -2.8(7) ?
C37 C38 C39 C40 . . . . 179.8(5) ?
C33 C34 C39 C38 . . . . -174.3(4) ?
C35 C34 C39 C38 . . . . 3.2(7) ?
C33 C34 C39 C40 . . . . 3.3(7) ?
C35 C34 C39 C40 . . . . -179.2(4) ?
O4 C31 C40 C39 . . . . -179.9(4) ?
C32 C31 C40 C39 . . . . 5.1(6) ?
O4 C31 C40 C30 . . . . -1.4(6) ?
C32 C31 C40 C30 . . . . -176.4(4) ?
C38 C39 C40 C31 . . . . 170.8(4) ?
C34 C39 C40 C31 . . . . -6.7(6) ?
C38 C39 C40 C30 . . . . -7.8(7) ?
C34 C39 C40 C30 . . . . 174.8(4) ?
C21 C30 C40 C31 . . . . -49.4(6) ?
C29 C30 C40 C31 . . . . 129.5(4) ?
C21 C30 C40 C39 . . . . 129.1(4) ?
C29 C30 C40 C39 . . . . -51.9(6) ?
O2 P1 C41 C42 . . . . 159.7(3) ?
O1 P1 C41 C42 . . . . -96.9(3) ?
Fe1 P1 C41 C42 . . . . 30.2(3) ?
P1 C41 C42 P2 . . . . -43.1(4) ?
O3 P2 C42 C41 . . . . 167.6(3) ?
O4 P2 C42 C41 . . . . -89.1(3) ?
Fe1 P2 C42 C41 . . . . 40.8(3) ?

_cod_database_fobs_code 2243569
