#------------------------------------------------------------------------------
#$Date: 2021-06-06 19:15:09 +0300 (Sun, 06 Jun 2021) $
#$Revision: 266202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022363.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_2022363
loop_
_publ_author_name
'Chaudhary, Karan'
'Trivedi, Manoj'
'Masram, Dhanraj T.'
'Rath, Nigam P.'
_publ_section_title
;
 Transition-metal complexes of group 12 with 1,1'-bis(phosphanyl)ferrocene
 ligands
;
_journal_coeditor_code           YD3016
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              240
_journal_page_last               248
_journal_paper_doi               10.1107/S2053229621004162
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cd Cl2 {(C17 H14 O P) (C13 H22 P) Fe}]'
_chemical_formula_moiety         'C30 H36 Cd Cl2 Fe O P2'
_chemical_formula_sum            'C30 H36 Cd Cl2 Fe O P2'
_chemical_formula_weight         713.68
_chemical_name_systematic
;
Dichlorido[1-diphenylphosphinoyl-1'-(di-tert-butylphosphanyl)ferrocene-\
κ²O,P]cadmium(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                91.454(3)
_cell_angle_beta                 106.989(3)
_cell_angle_gamma                101.534(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8113(4)
_cell_length_b                   9.8273(4)
_cell_length_c                   16.6898(5)
_cell_measurement_reflns_used    7873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5560
_cell_measurement_theta_min      3.6820
_cell_volume                     1501.86(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2013)
;
_computing_publication_material
;
SHELXTL (Bruker, 2013)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXTL (Bruker, 2013)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Rigaku Xcalibur Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22618
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.527
_diffrn_reflns_theta_min         3.307
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       Needle
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.973
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7295
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+2.1154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                5458
_reflns_number_total             7295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yd3016sup1.cif
_cod_data_source_block           Complex-1
_cod_depositor_comments
'Adding full bibliography for 2022363--2022366.cif.'
_cod_database_code               2022363
_cod_database_fobs_code          2022363
_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   0.586
_shelx_estimated_absorpt_t_max   0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cd Cd1 0.93178(18) 0.3474(2) 0.25564(15) 0.0294(5) Uani d 0.469(11) A 1
Cl Cl1 1.080(3) 0.362(2) 0.4009(9) 0.054(2) Uani d 0.469(11) A 1
O O1 0.7290(6) 0.2019(7) 0.2517(5) 0.0392(2) Uani d 0.469(11) A 1
Cd Cd1' 0.9140(4) 0.3387(3) 0.25989(17) 0.0644(6) Uani d 0.531(11) A 2
Cl Cl1' 1.068(2) 0.3321(19) 0.4024(8) 0.054(2) Uani d 0.531(11) A 2
O O1' 0.7433(5) 0.1741(7) 0.2665(4) 0.0392(2) Uani d 0.531(11) A 2
Cl Cl2 1.0320(3) 0.2498(4) 0.15838(13) 0.0651(6) Uani d 0.830(9) A 1
Cl Cl2' 0.9809(19) 0.2004(14) 0.1668(5) 0.0644(6) Uani d 0.170(9) A 2
Fe Fe1 0.54139(5) 0.47368(5) 0.28862(3) 0.03023(13) Uani d 1 . .
P P1 0.60267(11) 0.14704(11) 0.28304(6) 0.0392(2) Uani d 1 . .
P P2 0.84379(10) 0.57215(10) 0.21443(6) 0.0335(2) Uani d 1 . .
C C1 0.5571(4) 0.2868(4) 0.3326(2) 0.0325(8) Uani d 1 . .
C C2 0.4221(4) 0.3203(4) 0.3345(2) 0.0362(8) Uani d 1 . .
H H2 0.328876 0.269047 0.306080 0.043 Uiso calc 1 . .
C C3 0.4564(4) 0.4456(4) 0.3873(2) 0.0416(9) Uani d 1 . .
H H3 0.389296 0.491141 0.399375 0.050 Uiso calc 1 . .
C C4 0.6094(4) 0.4891(4) 0.4184(2) 0.0414(9) Uani d 1 . .
H H4 0.660357 0.568628 0.454224 0.050 Uiso calc 1 . .
C C5 0.6721(4) 0.3928(4) 0.3864(2) 0.0377(9) Uani d 1 . .
H H5 0.771573 0.396939 0.398001 0.045 Uiso calc 1 . .
C C6 0.6577(4) 0.5650(4) 0.2127(2) 0.0316(8) Uani d 1 . .
C C7 0.5390(4) 0.4531(4) 0.1673(2) 0.0405(9) Uani d 1 . .
H H7 0.547610 0.373318 0.139680 0.049 Uiso calc 1 . .
C C8 0.4067(4) 0.4851(5) 0.1720(3) 0.0516(12) Uani d 1 . .
H H8 0.313671 0.430122 0.147775 0.062 Uiso calc 1 . .
C C9 0.4404(5) 0.6140(5) 0.2193(3) 0.0537(12) Uani d 1 . .
H H9 0.373363 0.659043 0.231858 0.064 Uiso calc 1 . .
C C10 0.5933(4) 0.6637(4) 0.2448(3) 0.0417(9) Uani d 1 . .
H H10 0.643722 0.746962 0.277135 0.050 Uiso calc 1 . .
C C11 0.4603(8) 0.0644(7) 0.1910(3) 0.050(5) Uani d 0.63(3) A 1
C C12 0.3180(9) 0.0829(9) 0.1613(7) 0.0686(18) Uani d 0.63(3) A 1
H H12 0.286080 0.144997 0.190829 0.082 Uiso calc 0.63(3) A 1
C C13 0.2232(9) 0.0086(8) 0.0873(7) 0.0686(18) Uani d 0.63(3) A 1
H H13 0.127965 0.021051 0.067419 0.082 Uiso calc 0.63(3) A 1
C C14 0.2709(11) -0.0842(8) 0.0431(3) 0.0686(18) Uani d 0.63(3) A 1
H H14 0.207484 -0.133840 -0.006345 0.082 Uiso calc 0.63(3) A 1
C C15 0.4132(10) -0.1027(11) 0.0729(7) 0.0686(18) Uani d 0.63(3) A 1
H H15 0.445119 -0.164784 0.043300 0.082 Uiso calc 0.63(3) A 1
C C16 0.5080(6) -0.0284(10) 0.1468(7) 0.0686(18) Uani d 0.63(3) A 1
H H16 0.603237 -0.040839 0.166710 0.082 Uiso calc 0.63(3) A 1
C C11' 0.4586(10) 0.0576(12) 0.1908(5) 0.037(6) Uani d 0.37(3) A 2
C C12' 0.3136(12) 0.0596(16) 0.1816(9) 0.058(3) Uani d 0.37(3) A 2
H H12' 0.289109 0.102005 0.224311 0.069 Uiso calc 0.37(3) A 2
C C13' 0.2052(10) -0.0016(13) 0.1084(10) 0.058(3) Uani d 0.37(3) A 2
H H13' 0.108127 -0.000276 0.102239 0.069 Uiso calc 0.37(3) A 2
C C14' 0.2418(15) -0.0650(14) 0.0446(5) 0.058(3) Uani d 0.37(3) A 2
H H14' 0.169210 -0.105957 -0.004377 0.069 Uiso calc 0.37(3) A 2
C C15' 0.3868(16) -0.067(2) 0.0538(8) 0.058(3) Uani d 0.37(3) A 2
H H15' 0.411275 -0.109359 0.011077 0.069 Uiso calc 0.37(3) A 2
C C16' 0.4952(10) -0.0057(16) 0.1270(10) 0.058(3) Uani d 0.37(3) A 2
H H16' 0.592260 -0.007079 0.133148 0.069 Uiso calc 0.37(3) A 2
C C17 0.6251(4) 0.0248(4) 0.3618(2) 0.0371(9) Uani d 1 . .
C C18 0.5066(5) -0.0626(4) 0.3754(3) 0.0530(11) Uani d 1 . .
H H18 0.413058 -0.065510 0.339924 0.064 Uiso calc 1 . .
C C19 0.5265(5) -0.1460(5) 0.4418(3) 0.0607(13) Uani d 1 . .
H H19 0.446629 -0.204408 0.451135 0.073 Uiso calc 1 . .
C C20 0.6640(5) -0.1418(4) 0.4933(3) 0.0537(12) Uani d 1 . .
H H20 0.677640 -0.197652 0.537902 0.064 Uiso calc 1 . .
C C21 0.7817(5) -0.0565(5) 0.4799(3) 0.0533(11) Uani d 1 . .
H H21 0.875051 -0.055161 0.515200 0.064 Uiso calc 1 . .
C C22 0.7636(4) 0.0276(4) 0.4146(3) 0.0476(10) Uani d 1 . .
H H22 0.844298 0.086085 0.406128 0.057 Uiso calc 1 . .
C C23 0.9668(4) 0.7198(4) 0.2922(3) 0.0457(10) Uani d 1 . .
C C24 0.9479(6) 0.8653(5) 0.2673(3) 0.0660(14) Uani d 1 . .
H H24A 0.965752 0.879002 0.214174 0.099 Uiso calc 1 . .
H H24B 0.850152 0.873816 0.262620 0.099 Uiso calc 1 . .
H H24C 1.015954 0.934438 0.309422 0.099 Uiso calc 1 . .
C C25 1.1269(5) 0.7094(6) 0.3044(3) 0.0728(15) Uani d 1 . .
H H25A 1.139110 0.618271 0.320078 0.109 Uiso calc 1 . .
H H25B 1.149697 0.725144 0.252837 0.109 Uiso calc 1 . .
H H25C 1.191023 0.778440 0.347996 0.109 Uiso calc 1 . .
C C26 0.9389(5) 0.6949(5) 0.3771(3) 0.0527(11) Uani d 1 . .
H H26A 0.951221 0.603340 0.391748 0.079 Uiso calc 1 . .
H H26B 1.006896 0.763279 0.419770 0.079 Uiso calc 1 . .
H H26C 0.841095 0.702656 0.372968 0.079 Uiso calc 1 . .
C C27 0.8360(5) 0.6023(5) 0.1020(3) 0.0506(11) Uani d 1 . .
C C28 0.7577(5) 0.4663(5) 0.0487(3) 0.0619(13) Uani d 1 . .
H H28A 0.808779 0.394351 0.069098 0.093 Uiso calc 1 . .
H H28B 0.659869 0.441053 0.051968 0.093 Uiso calc 1 . .
H H28C 0.754829 0.477420 -0.008703 0.093 Uiso calc 1 . .
C C29 0.7532(7) 0.7157(6) 0.0687(3) 0.0773(17) Uani d 1 . .
H H29A 0.801935 0.802343 0.102042 0.116 Uiso calc 1 . .
H H29B 0.750380 0.726072 0.011228 0.116 Uiso calc 1 . .
H H29C 0.655420 0.689705 0.071899 0.116 Uiso calc 1 . .
C C30 0.9925(6) 0.6397(6) 0.0950(3) 0.0820(17) Uani d 1 . .
H H30A 1.044325 0.725699 0.128390 0.123 Uiso calc 1 . .
H H30B 1.042359 0.566747 0.115083 0.123 Uiso calc 1 . .
H H30C 0.988091 0.649830 0.037339 0.123 Uiso calc 1 . .
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'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd1 Cl2 . . 107.4(2) ?
O1 Cd1 Cl1 . . 103.8(6) ?
Cl2 Cd1 Cl1 . . 113.8(9) ?
O1 Cd1 P2 . . 102.3(2) ?
Cl2 Cd1 P2 . . 114.84(12) ?
Cl1 Cd1 P2 . . 113.2(6) ?
P1 O1 Cd1 . . 153.9(5) ?
O1' Cd1' Cl2' . . 91.8(5) ?
O1' Cd1' Cl1' . . 95.4(5) ?
Cl2' Cd1' Cl1' . . 109.3(8) ?
O1' Cd1' P2 . . 116.9(3) ?
Cl2' Cd1' P2 . . 119.3(3) ?
Cl1' Cd1' P2 . . 118.7(5) ?
P1 O1' Cd1' . . 141.9(4) ?
C1 Fe1 C7 . . 105.90(16) ?
C1 Fe1 C2 . . 41.64(14) ?
C7 Fe1 C2 . . 119.72(16) ?
C1 Fe1 C8 . . 120.12(18) ?
C7 Fe1 C8 . . 40.98(16) ?
C2 Fe1 C8 . . 103.09(16) ?
C1 Fe1 C9 . . 155.89(17) ?
C7 Fe1 C9 . . 68.40(18) ?
C2 Fe1 C9 . . 119.27(16) ?
C8 Fe1 C9 . . 40.29(18) ?
C1 Fe1 C10 . . 161.42(15) ?
C7 Fe1 C10 . . 68.64(17) ?
C2 Fe1 C10 . . 156.70(15) ?
C8 Fe1 C10 . . 68.17(18) ?
C9 Fe1 C10 . . 40.37(16) ?
C1 Fe1 C5 . . 41.35(14) ?
C7 Fe1 C5 . . 125.20(17) ?
C2 Fe1 C5 . . 68.87(15) ?
C8 Fe1 C5 . . 159.27(19) ?
C9 Fe1 C5 . . 160.31(19) ?
C10 Fe1 C5 . . 126.36(16) ?
C1 Fe1 C6 . . 123.45(14) ?
C7 Fe1 C6 . . 41.36(14) ?
C2 Fe1 C6 . . 158.22(15) ?
C8 Fe1 C6 . . 69.17(15) ?
C9 Fe1 C6 . . 68.67(15) ?
C10 Fe1 C6 . . 40.86(14) ?
C5 Fe1 C6 . . 110.90(14) ?
C1 Fe1 C3 . . 69.06(15) ?
C7 Fe1 C3 . . 155.58(16) ?
C2 Fe1 C3 . . 40.69(15) ?
C8 Fe1 C3 . . 119.42(17) ?
C9 Fe1 C3 . . 105.96(17) ?
C10 Fe1 C3 . . 123.36(16) ?
C5 Fe1 C3 . . 67.62(16) ?
C6 Fe1 C3 . . 160.81(16) ?
C1 Fe1 C4 . . 68.63(15) ?
C7 Fe1 C4 . . 162.27(16) ?
C2 Fe1 C4 . . 68.15(15) ?
C8 Fe1 C4 . . 156.52(18) ?
C9 Fe1 C4 . . 123.54(19) ?
C10 Fe1 C4 . . 110.89(16) ?
C5 Fe1 C4 . . 39.80(15) ?
C6 Fe1 C4 . . 126.57(15) ?
C3 Fe1 C4 . . 40.00(15) ?
O1' P1 C1 . . 117.5(3) ?
O1 P1 C1 . . 109.8(3) ?
O1 P1 C11 . . 104.3(4) ?
C1 P1 C11 . . 113.0(3) ?
O1' P1 C17 . . 103.0(3) ?
O1 P1 C17 . . 118.1(3) ?
C1 P1 C17 . . 103.18(17) ?
C11 P1 C17 . . 108.8(3) ?
O1' P1 C11' . . 110.5(5) ?
C1 P1 C11' . . 114.2(4) ?
C17 P1 C11' . . 107.0(4) ?
C6 P2 C23 . . 108.75(18) ?
C6 P2 C27 . . 102.28(18) ?
C23 P2 C27 . . 113.2(2) ?
C6 P2 Cd1 . . 113.68(12) ?
C23 P2 Cd1 . . 108.22(15) ?
C27 P2 Cd1 . . 110.75(15) ?
C6 P2 Cd1' . . 109.15(15) ?
C23 P2 Cd1' . . 109.63(15) ?
C27 P2 Cd1' . . 113.49(16) ?
C5 C1 C2 . . 106.8(3) ?
C5 C1 P1 . . 119.1(3) ?
C2 C1 P1 . . 134.1(3) ?
C5 C1 Fe1 . . 70.6(2) ?
C2 C1 Fe1 . . 69.7(2) ?
P1 C1 Fe1 . . 126.21(19) ?
C3 C2 C1 . . 107.7(3) ?
C3 C2 Fe1 . . 70.7(2) ?
C1 C2 Fe1 . . 68.7(2) ?
C3 C2 H2 . . 126.1 ?
C1 C2 H2 . . 126.1 ?
Fe1 C2 H2 . . 126.0 ?
C4 C3 C2 . . 108.3(4) ?
C4 C3 Fe1 . . 70.3(2) ?
C2 C3 Fe1 . . 68.6(2) ?
C4 C3 H3 . . 125.9 ?
C2 C3 H3 . . 125.9 ?
Fe1 C3 H3 . . 126.8 ?
C5 C4 C3 . . 108.8(3) ?
C5 C4 Fe1 . . 69.5(2) ?
C3 C4 Fe1 . . 69.7(2) ?
C5 C4 H4 . . 125.6 ?
C3 C4 H4 . . 125.6 ?
Fe1 C4 H4 . . 126.8 ?
C4 C5 C1 . . 108.4(3) ?
C4 C5 Fe1 . . 70.7(2) ?
C1 C5 Fe1 . . 68.05(19) ?
C4 C5 H5 . . 125.8 ?
C1 C5 H5 . . 125.8 ?
Fe1 C5 H5 . . 127.0 ?
C10 C6 C7 . . 106.2(3) ?
C10 C6 P2 . . 131.1(3) ?
C7 C6 P2 . . 122.4(3) ?
C10 C6 Fe1 . . 69.4(2) ?
C7 C6 Fe1 . . 68.3(2) ?
P2 C6 Fe1 . . 131.13(18) ?
C8 C7 C6 . . 108.3(4) ?
C8 C7 Fe1 . . 69.8(2) ?
C6 C7 Fe1 . . 70.4(2) ?
C8 C7 H7 . . 125.8 ?
C6 C7 H7 . . 125.8 ?
Fe1 C7 H7 . . 125.6 ?
C9 C8 C7 . . 108.2(4) ?
C9 C8 Fe1 . . 70.4(2) ?
C7 C8 Fe1 . . 69.3(2) ?
C9 C8 H8 . . 125.9 ?
C7 C8 H8 . . 125.9 ?
Fe1 C8 H8 . . 126.0 ?
C8 C9 C10 . . 108.5(4) ?
C8 C9 Fe1 . . 69.3(2) ?
C10 C9 Fe1 . . 69.9(2) ?
C8 C9 H9 . . 125.8 ?
C10 C9 H9 . . 125.8 ?
Fe1 C9 H9 . . 126.6 ?
C9 C10 C6 . . 108.7(4) ?
C9 C10 Fe1 . . 69.7(2) ?
C6 C10 Fe1 . . 69.7(2) ?
C9 C10 H10 . . 125.6 ?
C6 C10 H10 . . 125.6 ?
Fe1 C10 H10 . . 126.5 ?
C12 C11 C16 . . 120.0 ?
C12 C11 P1 . . 128.8(5) ?
C16 C11 P1 . . 111.2(5) ?
C13 C12 C11 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C12 C13 C14 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C15 C14 C13 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C14 C15 C16 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C15 C16 C11 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C11 C16 H16 . . 120.0 ?
C12' C11' C16' . . 120.0 ?
C12' C11' P1 . . 120.5(7) ?
C16' C11' P1 . . 119.4(7) ?
C11' C12' C13' . . 120.0 ?
C11' C12' H12' . . 120.0 ?
C13' C12' H12' . . 120.0 ?
C14' C13' C12' . . 120.0 ?
C14' C13' H13' . . 120.0 ?
C12' C13' H13' . . 120.0 ?
C13' C14' C15' . . 120.0 ?
C13' C14' H14' . . 120.0 ?
C15' C14' H14' . . 120.0 ?
C14' C15' C16' . . 120.0 ?
C14' C15' H15' . . 120.0 ?
C16' C15' H15' . . 120.0 ?
C15' C16' C11' . . 120.0 ?
C15' C16' H16' . . 120.0 ?
C11' C16' H16' . . 120.0 ?
C18 C17 C22 . . 119.4(4) ?
C18 C17 P1 . . 121.6(3) ?
C22 C17 P1 . . 118.8(3) ?
C17 C18 C19 . . 120.2(4) ?
C17 C18 H18 . . 119.9 ?
C19 C18 H18 . . 119.9 ?
C20 C19 C18 . . 119.6(4) ?
C20 C19 H19 . . 120.2 ?
C18 C19 H19 . . 120.2 ?
C19 C20 C21 . . 120.5(4) ?
C19 C20 H20 . . 119.7 ?
C21 C20 H20 . . 119.7 ?
C20 C21 C22 . . 120.6(4) ?
C20 C21 H21 . . 119.7 ?
C22 C21 H21 . . 119.7 ?
C21 C22 C17 . . 119.7(4) ?
C21 C22 H22 . . 120.1 ?
C17 C22 H22 . . 120.1 ?
C24 C23 C26 . . 110.6(4) ?
C24 C23 C25 . . 109.3(4) ?
C26 C23 C25 . . 106.5(4) ?
C24 C23 P2 . . 114.7(3) ?
C26 C23 P2 . . 107.2(3) ?
C25 C23 P2 . . 108.2(3) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C23 C26 H26A . . 109.5 ?
C23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 C29 . . 108.8(4) ?
C28 C27 C30 . . 108.0(4) ?
C29 C27 C30 . . 110.4(4) ?
C28 C27 P2 . . 107.5(3) ?
C29 C27 P2 . . 112.4(3) ?
C30 C27 P2 . . 109.6(3) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C27 C30 H30A . . 109.5 ?
C27 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C27 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
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
Cd1 O1 . 2.187(5) ?
Cd1 Cl2 . 2.398(3) ?
Cd1 Cl1 . 2.417(8) ?
Cd1 P2 . 2.567(3) ?
O1 P1 . 1.493(5) ?
Cd1' O1' . 2.114(5) ?
Cd1' Cl2' . 2.352(8) ?
Cd1' Cl1' . 2.427(7) ?
Cd1' P2 . 2.594(3) ?
O1' P1 . 1.459(4) ?
Fe1 C1 . 2.012(3) ?
Fe1 C7 . 2.022(4) ?
Fe1 C2 . 2.026(4) ?
Fe1 C8 . 2.029(4) ?
Fe1 C9 . 2.044(4) ?
Fe1 C10 . 2.046(4) ?
Fe1 C5 . 2.046(4) ?
Fe1 C6 . 2.050(3) ?
Fe1 C3 . 2.054(4) ?
Fe1 C4 . 2.063(4) ?
P1 C1 . 1.782(4) ?
P1 C11 . 1.789(4) ?
P1 C17 . 1.799(4) ?
P1 C11' . 1.817(5) ?
P2 C6 . 1.805(4) ?
P2 C23 . 1.880(4) ?
P2 C27 . 1.889(4) ?
C1 C5 . 1.433(5) ?
C1 C2 . 1.435(5) ?
C2 C3 . 1.419(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.408(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.399(5) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C10 . 1.430(5) ?
C6 C7 . 1.438(5) ?
C7 C8 . 1.418(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.403(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.411(6) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.3900 ?
C11 C16 . 1.3900 ?
C12 C13 . 1.3900 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.3900 ?
C13 H13 . 0.9300 ?
C14 C15 . 1.3900 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.3900 ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C11' C12' . 1.3900 ?
C11' C16' . 1.3900 ?
C12' C13' . 1.3900 ?
C12' H12' . 0.9300 ?
C13' C14' . 1.3900 ?
C13' H13' . 0.9300 ?
C14' C15' . 1.3900 ?
C14' H14' . 0.9300 ?
C15' C16' . 1.3900 ?
C15' H15' . 0.9300 ?
C16' H16' . 0.9300 ?
C17 C18 . 1.380(5) ?
C17 C22 . 1.382(5) ?
C18 C19 . 1.386(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.363(6) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.364(6) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.376(5) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.532(6) ?
C23 C26 . 1.537(6) ?
C23 C25 . 1.547(6) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 C28 . 1.516(6) ?
C27 C29 . 1.529(6) ?
C27 C30 . 1.545(6) ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
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
C12a H12a Cl2a 1_455 0.93 2.80 3.512(7) 134.2 yes
C22 H22 Cl1'b . 0.93 2.94 3.836(19) 163.2 yes
C25 H25A Cl1a . 0.96 2.92 3.811(18) 154.7 yes
C26 H26A Cl1a . 0.96 2.88 3.78(3) 155.9 yes
C28 H28A Cl2a . 0.96 2.91 3.838(5) 162.4 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
Cd1' O1' P1 C1 . . . . -15.6(7) ?
Cd1' O1' P1 C17 . . . . -128.1(6) ?
Cd1' O1' P1 C11' . . . . 117.9(7) ?
Cd1 O1 P1 C1 . . . . 30.6(12) ?
Cd1 O1 P1 C11 . . . . 151.9(10) ?
Cd1 O1 P1 C17 . . . . -87.2(11) ?
O1' P1 C1 C5 . . . . -27.4(4) ?
O1 P1 C1 C5 . . . . -41.7(4) ?
C11 P1 C1 C5 . . . . -157.7(4) ?
C17 P1 C1 C5 . . . . 85.1(3) ?
C11' P1 C1 C5 . . . . -159.2(5) ?
O1' P1 C1 C2 . . . . 155.3(4) ?
O1 P1 C1 C2 . . . . 140.9(4) ?
C11 P1 C1 C2 . . . . 25.0(5) ?
C17 P1 C1 C2 . . . . -92.3(4) ?
C11' P1 C1 C2 . . . . 23.4(6) ?
O1' P1 C1 Fe1 . . . . 59.0(4) ?
O1 P1 C1 Fe1 . . . . 44.6(4) ?
C11 P1 C1 Fe1 . . . . -71.3(4) ?
C17 P1 C1 Fe1 . . . . 171.4(2) ?
C11' P1 C1 Fe1 . . . . -72.9(5) ?
C5 C1 C2 C3 . . . . 1.0(4) ?
P1 C1 C2 C3 . . . . 178.6(3) ?
Fe1 C1 C2 C3 . . . . -60.2(3) ?
C5 C1 C2 Fe1 . . . . 61.2(2) ?
P1 C1 C2 Fe1 . . . . -121.2(3) ?
C1 C2 C3 C4 . . . . -0.4(4) ?
Fe1 C2 C3 C4 . . . . -59.3(3) ?
C1 C2 C3 Fe1 . . . . 58.9(2) ?
C2 C3 C4 C5 . . . . -0.4(4) ?
Fe1 C3 C4 C5 . . . . -58.6(3) ?
C2 C3 C4 Fe1 . . . . 58.2(3) ?
C3 C4 C5 C1 . . . . 1.0(4) ?
Fe1 C4 C5 C1 . . . . -57.7(2) ?
C3 C4 C5 Fe1 . . . . 58.7(3) ?
C2 C1 C5 C4 . . . . -1.2(4) ?
P1 C1 C5 C4 . . . . -179.2(3) ?
Fe1 C1 C5 C4 . . . . 59.4(3) ?
C2 C1 C5 Fe1 . . . . -60.6(2) ?
P1 C1 C5 Fe1 . . . . 121.4(2) ?
C23 P2 C6 C10 . . . . 14.4(4) ?
C27 P2 C6 C10 . . . . -105.5(4) ?
Cd1 P2 C6 C10 . . . . 135.1(3) ?
Cd1' P2 C6 C10 . . . . 134.0(3) ?
C23 P2 C6 C7 . . . . -172.2(3) ?
C27 P2 C6 C7 . . . . 67.9(3) ?
Cd1 P2 C6 C7 . . . . -51.6(3) ?
Cd1' P2 C6 C7 . . . . -52.6(3) ?
C23 P2 C6 Fe1 . . . . -83.8(3) ?
C27 P2 C6 Fe1 . . . . 156.3(3) ?
Cd1 P2 C6 Fe1 . . . . 36.8(3) ?
Cd1' P2 C6 Fe1 . . . . 35.8(3) ?
C10 C6 C7 C8 . . . . 0.3(4) ?
P2 C6 C7 C8 . . . . -174.5(3) ?
Fe1 C6 C7 C8 . . . . 59.7(2) ?
C10 C6 C7 Fe1 . . . . -59.3(2) ?
P2 C6 C7 Fe1 . . . . 125.9(3) ?
C6 C7 C8 C9 . . . . -0.2(4) ?
Fe1 C7 C8 C9 . . . . 59.9(3) ?
C6 C7 C8 Fe1 . . . . -60.1(2) ?
C7 C8 C9 C10 . . . . -0.1(5) ?
Fe1 C8 C9 C10 . . . . 59.1(3) ?
C7 C8 C9 Fe1 . . . . -59.2(3) ?
C8 C9 C10 C6 . . . . 0.3(4) ?
Fe1 C9 C10 C6 . . . . 59.0(3) ?
C8 C9 C10 Fe1 . . . . -58.7(3) ?
C7 C6 C10 C9 . . . . -0.4(4) ?
P2 C6 C10 C9 . . . . 173.8(3) ?
Fe1 C6 C10 C9 . . . . -59.0(3) ?
C7 C6 C10 Fe1 . . . . 58.6(2) ?
P2 C6 C10 Fe1 . . . . -127.2(3) ?
O1 P1 C11 C12 . . . . -128.3(7) ?
C1 P1 C11 C12 . . . . -9.1(7) ?
C17 P1 C11 C12 . . . . 104.8(7) ?
O1 P1 C11 C16 . . . . 51.3(7) ?
C1 P1 C11 C16 . . . . 170.5(6) ?
C17 P1 C11 C16 . . . . -75.6(6) ?
C16 C11 C12 C13 . . . . 0.0 ?
P1 C11 C12 C13 . . . . 179.6(6) ?
C11 C12 C13 C14 . . . . 0.0 ?
C12 C13 C14 C15 . . . . 0.0 ?
C13 C14 C15 C16 . . . . 0.0 ?
C14 C15 C16 C11 . . . . 0.0 ?
C12 C11 C16 C15 . . . . 0.0 ?
P1 C11 C16 C15 . . . . -179.6(5) ?
O1' P1 C11' C12' . . . . -159.7(9) ?
C1 P1 C11' C12' . . . . -24.5(9) ?
C17 P1 C11' C12' . . . . 88.9(9) ?
O1' P1 C11' C16' . . . . 16.3(12) ?
C1 P1 C11' C16' . . . . 151.5(10) ?
C17 P1 C11' C16' . . . . -95.1(11) ?
C16' C11' C12' C13' . . . . 0.0 ?
P1 C11' C12' C13' . . . . 176.0(9) ?
C11' C12' C13' C14' . . . . 0.0 ?
C12' C13' C14' C15' . . . . 0.0 ?
C13' C14' C15' C16' . . . . 0.0 ?
C14' C15' C16' C11' . . . . 0.0 ?
C12' C11' C16' C15' . . . . 0.0 ?
P1 C11' C16' C15' . . . . -176.0(9) ?
O1' P1 C17 C18 . . . . -158.2(4) ?
O1 P1 C17 C18 . . . . -159.6(4) ?
C1 P1 C17 C18 . . . . 79.1(4) ?
C11 P1 C17 C18 . . . . -41.1(5) ?
C11' P1 C17 C18 . . . . -41.6(6) ?
O1' P1 C17 C22 . . . . 27.6(4) ?
O1 P1 C17 C22 . . . . 26.2(5) ?
C1 P1 C17 C22 . . . . -95.1(3) ?
C11 P1 C17 C22 . . . . 144.7(4) ?
C11' P1 C17 C22 . . . . 144.2(5) ?
C22 C17 C18 C19 . . . . 0.4(7) ?
P1 C17 C18 C19 . . . . -173.8(4) ?
C17 C18 C19 C20 . . . . -0.4(7) ?
C18 C19 C20 C21 . . . . -0.1(8) ?
C19 C20 C21 C22 . . . . 0.5(7) ?
C20 C21 C22 C17 . . . . -0.5(7) ?
C18 C17 C22 C21 . . . . 0.0(7) ?
P1 C17 C22 C21 . . . . 174.4(3) ?
C6 P2 C23 C24 . . . . -67.3(3) ?
C27 P2 C23 C24 . . . . 45.7(4) ?
Cd1 P2 C23 C24 . . . . 168.8(3) ?
Cd1' P2 C23 C24 . . . . 173.5(3) ?
C6 P2 C23 C26 . . . . 56.0(3) ?
C27 P2 C23 C26 . . . . 168.9(3) ?
Cd1 P2 C23 C26 . . . . -68.0(3) ?
Cd1' P2 C23 C26 . . . . -63.3(3) ?
C6 P2 C23 C25 . . . . 170.5(3) ?
C27 P2 C23 C25 . . . . -76.6(4) ?
Cd1 P2 C23 C25 . . . . 46.5(3) ?
Cd1' P2 C23 C25 . . . . 51.2(3) ?
C6 P2 C27 C28 . . . . -73.7(3) ?
C23 P2 C27 C28 . . . . 169.5(3) ?
Cd1 P2 C27 C28 . . . . 47.7(3) ?
Cd1' P2 C27 C28 . . . . 43.7(3) ?
C6 P2 C27 C29 . . . . 45.9(4) ?
C23 P2 C27 C29 . . . . -70.9(4) ?
Cd1 P2 C27 C29 . . . . 167.4(3) ?
Cd1' P2 C27 C29 . . . . 163.3(3) ?
C6 P2 C27 C30 . . . . 169.1(3) ?
C23 P2 C27 C30 . . . . 52.3(4) ?
Cd1 P2 C27 C30 . . . . -69.4(4) ?
Cd1' P2 C27 C30 . . . . -73.4(4) ?
