#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:43:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179860 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/56/7015663.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_7015663
loop_
_publ_author_name
'Siemeling, Ulrich'
'Klemann, Thorsten'
'Bruhn, Clemens'
'Schulz, Jiří'
'Štěpnička, Petr'
_publ_section_title
;
 The coordination behaviour of ferrocene-based pyridylphosphine ligands
 towards Zn(II), Cd(II) and Hg(II).
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4722
_journal_page_last               4740
_journal_paper_doi               10.1039/c0dt01810d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C27 H22 Cl2 Fe N P Zn'
_chemical_formula_sum            'C27 H22 Cl2 Fe N P Zn'
_chemical_formula_weight         583.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.856(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.2868(16)
_cell_length_b                   9.2179(5)
_cell_length_c                   28.835(3)
_cell_measurement_reflns_used    14670
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      1.17
_cell_volume                     5017.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      ' 180 frames, detector distance = 135 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.1040
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31242
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.7455
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-red ver. 1.31 (Stoe & Cie. 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0363P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                5152
_reflns_number_total             8832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01810d.txt
_cod_data_source_block           i0531a
_cod_original_cell_volume        5017.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7015663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.2951(3) 0.4923(6) 0.67681(16) 0.0378(13) Uani 1 1 d . . .
C2 C 0.2236(3) 0.5225(6) 0.68197(17) 0.0432(14) Uani 1 1 d . . .
H2A H 0.1882 0.4532 0.6829 0.052 Uiso 1 1 calc R . .
C3 C 0.2161(3) 0.6764(7) 0.68544(19) 0.0481(14) Uani 1 1 d . . .
H3A H 0.1748 0.7261 0.6885 0.058 Uiso 1 1 calc R . .
C4 C 0.2830(3) 0.7411(7) 0.6835(2) 0.0514(15) Uani 1 1 d . . .
H4A H 0.2933 0.8408 0.6855 0.062 Uiso 1 1 calc R . .
C5 C 0.3310(3) 0.6295(6) 0.67787(18) 0.0460(14) Uani 1 1 d . . .
H5A H 0.3784 0.6428 0.6753 0.055 Uiso 1 1 calc R . .
C6 C 0.2832(3) 0.6464(6) 0.56116(17) 0.0372(12) Uani 1 1 d . . .
C7 C 0.2420(3) 0.5171(6) 0.55933(16) 0.0370(12) Uani 1 1 d . . .
H7A H 0.2584 0.4230 0.5553 0.044 Uiso 1 1 calc R . .
C8 C 0.1721(3) 0.5524(7) 0.56459(18) 0.0436(13) Uani 1 1 d . . .
H8A H 0.1348 0.4870 0.5647 0.052 Uiso 1 1 calc R . .
C9 C 0.1698(3) 0.7069(7) 0.5697(2) 0.0520(15) Uani 1 1 d . . .
H9A H 0.1304 0.7612 0.5740 0.062 Uiso 1 1 calc R . .
C10 C 0.2370(3) 0.7637(6) 0.56706(19) 0.0441(14) Uani 1 1 d . . .
H10A H 0.2494 0.8625 0.5689 0.053 Uiso 1 1 calc R . .
C11 C 0.3572(3) 0.6601(6) 0.55526(17) 0.0365(12) Uani 1 1 d . . .
C12 C 0.3774(3) 0.7886(7) 0.5361(2) 0.0556(16) Uani 1 1 d . . .
H12A H 0.3455 0.8666 0.5297 0.067 Uiso 1 1 calc R . .
C13 C 0.4455(3) 0.8007(8) 0.5265(3) 0.070(2) Uani 1 1 d . . .
H13A H 0.4596 0.8869 0.5137 0.084 Uiso 1 1 calc R . .
C14 C 0.4910(3) 0.6866(8) 0.5358(2) 0.0638(18) Uani 1 1 d . . .
H14A H 0.5364 0.6913 0.5286 0.077 Uiso 1 1 calc R . .
C15 C 0.4689(3) 0.5628(7) 0.5563(2) 0.0521(15) Uani 1 1 d . . .
H15A H 0.5008 0.4851 0.5634 0.062 Uiso 1 1 calc R . .
C16 C 0.3826(3) 0.2508(7) 0.71710(19) 0.0426(14) Uani 1 1 d . . .
C17 C 0.4024(3) 0.3366(8) 0.75727(19) 0.0561(16) Uani 1 1 d . . .
H17A H 0.3886 0.4346 0.7563 0.067 Uiso 1 1 calc R . .
C18 C 0.4428(4) 0.2787(9) 0.7992(2) 0.070(2) Uani 1 1 d . . .
H18A H 0.4570 0.3384 0.8258 0.084 Uiso 1 1 calc R . .
C19 C 0.4615(3) 0.1364(9) 0.8013(2) 0.068(2) Uani 1 1 d . . .
H19A H 0.4870 0.0970 0.8298 0.082 Uiso 1 1 calc R . .
C20 C 0.4433(3) 0.0500(8) 0.7620(3) 0.0662(19) Uani 1 1 d . . .
H20A H 0.4570 -0.0481 0.7635 0.079 Uiso 1 1 calc R . .
C21 C 0.4045(3) 0.1072(7) 0.7196(2) 0.0580(17) Uani 1 1 d . . .
H21A H 0.3932 0.0479 0.6926 0.070 Uiso 1 1 calc R . .
C22 C 0.2498(3) 0.2021(6) 0.65324(17) 0.0396(13) Uani 1 1 d . . .
C23 C 0.2233(3) 0.1559(6) 0.69271(18) 0.0447(14) Uani 1 1 d . . .
H23A H 0.2475 0.1806 0.7234 0.054 Uiso 1 1 calc R . .
C24 C 0.1623(3) 0.0747(6) 0.6867(2) 0.0460(14) Uani 1 1 d . . .
H24A H 0.1458 0.0421 0.7133 0.055 Uiso 1 1 calc R . .
C25 C 0.1244(3) 0.0401(6) 0.6411(2) 0.0496(14) Uani 1 1 d . . .
H25A H 0.0817 -0.0123 0.6368 0.059 Uiso 1 1 calc R . .
C26 C 0.1518(3) 0.0856(6) 0.60220(19) 0.0456(14) Uani 1 1 d . . .
H26A H 0.1274 0.0621 0.5714 0.055 Uiso 1 1 calc R . .
C27 C 0.2140(3) 0.1643(6) 0.60809(18) 0.0410(13) Uani 1 1 d . . .
H27A H 0.2320 0.1923 0.5815 0.049 Uiso 1 1 calc R . .
C28 C 0.1928(3) 0.3817(6) 0.32607(16) 0.0351(12) Uani 1 1 d . . .
C29 C 0.2616(3) 0.4114(6) 0.31565(17) 0.0404(13) Uani 1 1 d . . .
H29A H 0.2989 0.3446 0.3175 0.049 Uiso 1 1 calc R . .
C30 C 0.2628(3) 0.5593(7) 0.30206(18) 0.0481(15) Uani 1 1 d . . .
H30A H 0.3010 0.6070 0.2929 0.058 Uiso 1 1 calc R . .
C31 C 0.1968(3) 0.6229(7) 0.30462(18) 0.0502(15) Uani 1 1 d . . .
H31A H 0.1840 0.7201 0.2976 0.060 Uiso 1 1 calc R . .
C32 C 0.1534(3) 0.5165(6) 0.31952(16) 0.0396(13) Uani 1 1 d . . .
H32A H 0.1071 0.5306 0.3243 0.048 Uiso 1 1 calc R . .
C33 C 0.2174(3) 0.6124(5) 0.43129(16) 0.0315(11) Uani 1 1 d . . .
C34 C 0.2549(3) 0.4789(6) 0.44012(16) 0.0341(12) Uani 1 1 d . . .
H34A H 0.2376 0.3934 0.4515 0.041 Uiso 1 1 calc R . .
C35 C 0.3229(3) 0.4963(6) 0.42883(18) 0.0400(13) Uani 1 1 d . . .
H35A H 0.3580 0.4243 0.4312 0.048 Uiso 1 1 calc R . .
C36 C 0.3286(3) 0.6422(6) 0.41321(19) 0.0444(14) Uani 1 1 d . . .
H36A H 0.3679 0.6833 0.4035 0.053 Uiso 1 1 calc R . .
C37 C 0.2639(3) 0.7139(6) 0.41506(18) 0.0380(12) Uani 1 1 d . . .
H37A H 0.2533 0.8114 0.4070 0.046 Uiso 1 1 calc R . .
C38 C 0.1452(3) 0.6447(5) 0.43932(16) 0.0310(11) Uani 1 1 d . . .
C39 C 0.1279(3) 0.7855(6) 0.45063(18) 0.0393(13) Uani 1 1 d . . .
H39A H 0.1612 0.8607 0.4520 0.047 Uiso 1 1 calc R . .
C40 C 0.0617(3) 0.8144(7) 0.45981(19) 0.0487(14) Uani 1 1 d . . .
H40A H 0.0489 0.9096 0.4662 0.058 Uiso 1 1 calc R . .
C41 C 0.0148(3) 0.7021(7) 0.4594(2) 0.0551(16) Uani 1 1 d . . .
H41A H -0.0297 0.7184 0.4671 0.066 Uiso 1 1 calc R . .
C42 C 0.0340(3) 0.5640(7) 0.4476(2) 0.0476(14) Uani 1 1 d . . .
H42A H 0.0016 0.4877 0.4471 0.057 Uiso 1 1 calc R . .
C43 C 0.1107(3) 0.1076(6) 0.31194(17) 0.0372(12) Uani 1 1 d . . .
C44 C 0.0779(3) -0.0104(6) 0.3287(2) 0.0476(14) Uani 1 1 d . . .
H44A H 0.0822 -0.0221 0.3616 0.057 Uiso 1 1 calc R . .
C45 C 0.0390(3) -0.1114(7) 0.2981(2) 0.0547(16) Uani 1 1 d . . .
H45A H 0.0175 -0.1904 0.3101 0.066 Uiso 1 1 calc R . .
C46 C 0.0325(3) -0.0939(7) 0.2497(2) 0.0530(16) Uani 1 1 d . . .
H46A H 0.0063 -0.1615 0.2287 0.064 Uiso 1 1 calc R . .
C47 C 0.0645(3) 0.0237(7) 0.2321(2) 0.0519(16) Uani 1 1 d . . .
H47A H 0.0599 0.0352 0.1992 0.062 Uiso 1 1 calc R . .
C48 C 0.1034(3) 0.1242(6) 0.26300(18) 0.0422(13) Uani 1 1 d . . .
H48A H 0.1247 0.2034 0.2509 0.051 Uiso 1 1 calc R . .
C49 C 0.2487(3) 0.1190(6) 0.37092(18) 0.0384(12) Uani 1 1 d . . .
C50 C 0.2734(3) 0.0421(6) 0.33588(18) 0.0431(13) Uani 1 1 d . . .
H50A H 0.2458 0.0372 0.3050 0.052 Uiso 1 1 calc R . .
C51 C 0.3390(3) -0.0276(6) 0.3465(2) 0.0486(15) Uani 1 1 d . . .
H51A H 0.3553 -0.0806 0.3230 0.058 Uiso 1 1 calc R . .
C52 C 0.3799(3) -0.0182(6) 0.3917(2) 0.0472(14) Uani 1 1 d . . .
H52A H 0.4250 -0.0614 0.3987 0.057 Uiso 1 1 calc R . .
C53 C 0.3546(3) 0.0546(6) 0.4266(2) 0.0463(14) Uani 1 1 d . . .
H53A H 0.3824 0.0597 0.4574 0.056 Uiso 1 1 calc R . .
C54 C 0.2888(3) 0.1200(5) 0.41689(18) 0.0372(12) Uani 1 1 d . . .
H54A H 0.2711 0.1651 0.4413 0.045 Uiso 1 1 calc R . .
N1 N 0.4037(2) 0.5484(5) 0.56638(14) 0.0373(10) Uani 1 1 d . . .
N2 N 0.0980(2) 0.5344(4) 0.43673(14) 0.0340(10) Uani 1 1 d . . .
Cl1 Cl 0.50702(7) 0.29465(17) 0.63826(5) 0.0519(4) Uani 1 1 d . . .
Cl2 Cl 0.35812(9) 0.19385(18) 0.53807(5) 0.0580(4) Uani 1 1 d . . .
Cl3 Cl 0.13591(8) 0.18564(16) 0.48192(5) 0.0488(3) Uani 1 1 d . . .
Cl4 Cl -0.01186(7) 0.28638(18) 0.37546(5) 0.0544(4) Uani 1 1 d . . .
Fe1 Fe 0.24638(4) 0.62238(8) 0.62290(3) 0.0379(2) Uani 1 1 d . . .
Fe2 Fe 0.24422(4) 0.53987(8) 0.36990(2) 0.03346(18) Uani 1 1 d . . .
Zn1 Zn 0.39526(3) 0.34260(7) 0.59923(2) 0.03675(16) Uani 1 1 d . . .
Zn2 Zn 0.10144(3) 0.31330(7) 0.415192(19) 0.03447(15) Uani 1 1 d . . .
P1 P 0.32849(7) 0.31930(17) 0.66229(4) 0.0379(3) Uani 1 1 d . . .
P2 P 0.16613(7) 0.22457(15) 0.35557(5) 0.0341(3) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 '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
C5 C1 C2 107.1(5) . . ?
C5 C1 P1 126.2(4) . . ?
C2 C1 P1 126.1(4) . . ?
C5 C1 Fe1 69.1(3) . . ?
C2 C1 Fe1 70.4(3) . . ?
P1 C1 Fe1 118.4(2) . . ?
C3 C2 C1 108.1(5) . . ?
C3 C2 Fe1 69.9(3) . . ?
C1 C2 Fe1 68.4(3) . . ?
C3 C2 H2A 125.9 . . ?
C1 C2 H2A 125.9 . . ?
Fe1 C2 H2A 127.3 . . ?
C2 C3 C4 107.7(5) . . ?
C2 C3 Fe1 69.5(3) . . ?
C4 C3 Fe1 69.4(3) . . ?
C2 C3 H3A 126.1 . . ?
C4 C3 H3A 126.1 . . ?
Fe1 C3 H3A 126.6 . . ?
C5 C4 C3 108.5(5) . . ?
C5 C4 Fe1 68.6(3) . . ?
C3 C4 Fe1 70.0(3) . . ?
C5 C4 H4A 125.8 . . ?
C3 C4 H4A 125.8 . . ?
Fe1 C4 H4A 127.2 . . ?
C4 C5 C1 108.6(5) . . ?
C4 C5 Fe1 70.9(3) . . ?
C1 C5 Fe1 69.4(3) . . ?
C4 C5 H5A 125.7 . . ?
C1 C5 H5A 125.7 . . ?
Fe1 C5 H5A 125.5 . . ?
C7 C6 C10 106.2(5) . . ?
C7 C6 C11 127.7(5) . . ?
C10 C6 C11 126.0(5) . . ?
C7 C6 Fe1 69.7(3) . . ?
C10 C6 Fe1 69.2(3) . . ?
C11 C6 Fe1 128.5(4) . . ?
C8 C7 C6 109.8(5) . . ?
C8 C7 Fe1 70.4(3) . . ?
C6 C7 Fe1 69.7(3) . . ?
C8 C7 H7A 125.1 . . ?
C6 C7 H7A 125.1 . . ?
Fe1 C7 H7A 126.3 . . ?
C7 C8 C9 106.7(5) . . ?
C7 C8 Fe1 69.3(3) . . ?
C9 C8 Fe1 68.8(3) . . ?
C7 C8 H8A 126.6 . . ?
C9 C8 H8A 126.6 . . ?
Fe1 C8 H8A 126.8 . . ?
C10 C9 C8 108.3(5) . . ?
C10 C9 Fe1 69.8(3) . . ?
C8 C9 Fe1 70.5(3) . . ?
C10 C9 H9A 125.8 . . ?
C8 C9 H9A 125.8 . . ?
Fe1 C9 H9A 125.4 . . ?
C9 C10 C6 109.0(5) . . ?
C9 C10 Fe1 69.9(3) . . ?
C6 C10 Fe1 69.9(3) . . ?
C9 C10 H10A 125.5 . . ?
C6 C10 H10A 125.5 . . ?
Fe1 C10 H10A 126.2 . . ?
N1 C11 C12 120.7(5) . . ?
N1 C11 C6 120.9(4) . . ?
C12 C11 C6 118.3(5) . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C13 C14 C15 118.3(6) . . ?
C13 C14 H14A 120.8 . . ?
C15 C14 H14A 120.8 . . ?
N1 C15 C14 123.5(5) . . ?
N1 C15 H15A 118.3 . . ?
C14 C15 H15A 118.3 . . ?
C21 C16 C17 118.1(6) . . ?
C21 C16 P1 119.4(5) . . ?
C17 C16 P1 122.5(5) . . ?
C16 C17 C18 120.7(6) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 120.1(7) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 120.3(6) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C21 120.2(7) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C16 C21 C20 120.6(7) . . ?
C16 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C27 C22 C23 119.3(5) . . ?
C27 C22 P1 121.3(4) . . ?
C23 C22 P1 119.3(4) . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C26 C25 C24 118.2(5) . . ?
C26 C25 H25A 120.9 . . ?
C24 C25 H25A 120.9 . . ?
C27 C26 C25 121.3(5) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C26 C27 C22 120.0(5) . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
C29 C28 C32 106.9(5) . . ?
C29 C28 P2 127.8(4) . . ?
C32 C28 P2 123.8(4) . . ?
C29 C28 Fe2 69.2(3) . . ?
C32 C28 Fe2 69.2(3) . . ?
P2 C28 Fe2 115.4(2) . . ?
C30 C29 C28 107.9(5) . . ?
C30 C29 Fe2 70.7(3) . . ?
C28 C29 Fe2 69.4(3) . . ?
C30 C29 H29A 126.0 . . ?
C28 C29 H29A 126.0 . . ?
Fe2 C29 H29A 125.4 . . ?
C31 C30 C29 108.5(5) . . ?
C31 C30 Fe2 69.8(3) . . ?
C29 C30 Fe2 68.9(3) . . ?
C31 C30 H30A 125.8 . . ?
C29 C30 H30A 125.8 . . ?
Fe2 C30 H30A 127.1 . . ?
C32 C31 C30 108.9(5) . . ?
C32 C31 Fe2 69.2(3) . . ?
C30 C31 Fe2 70.1(3) . . ?
C32 C31 H31A 125.6 . . ?
C30 C31 H31A 125.6 . . ?
Fe2 C31 H31A 126.8 . . ?
C31 C32 C28 107.8(5) . . ?
C31 C32 Fe2 70.6(3) . . ?
C28 C32 Fe2 69.3(3) . . ?
C31 C32 H32A 126.1 . . ?
C28 C32 H32A 126.1 . . ?
Fe2 C32 H32A 125.6 . . ?
C34 C33 C37 107.0(4) . . ?
C34 C33 C38 127.0(4) . . ?
C37 C33 C38 125.9(5) . . ?
C34 C33 Fe2 70.4(3) . . ?
C37 C33 Fe2 69.3(3) . . ?
C38 C33 Fe2 127.5(3) . . ?
C33 C34 C35 108.6(5) . . ?
C33 C34 Fe2 69.2(3) . . ?
C35 C34 Fe2 69.9(3) . . ?
C33 C34 H34A 125.7 . . ?
C35 C34 H34A 125.7 . . ?
Fe2 C34 H34A 126.7 . . ?
C34 C35 C36 108.2(5) . . ?
C34 C35 Fe2 69.9(3) . . ?
C36 C35 Fe2 69.5(3) . . ?
C34 C35 H35A 125.9 . . ?
C36 C35 H35A 125.9 . . ?
Fe2 C35 H35A 126.3 . . ?
C37 C36 C35 107.5(5) . . ?
C37 C36 Fe2 69.3(3) . . ?
C35 C36 Fe2 70.0(3) . . ?
C37 C36 H36A 126.2 . . ?
C35 C36 H36A 126.2 . . ?
Fe2 C36 H36A 126.0 . . ?
C36 C37 C33 108.7(5) . . ?
C36 C37 Fe2 70.3(3) . . ?
C33 C37 Fe2 69.6(3) . . ?
C36 C37 H37A 125.7 . . ?
C33 C37 H37A 125.7 . . ?
Fe2 C37 H37A 126.0 . . ?
N2 C38 C39 121.4(4) . . ?
N2 C38 C33 118.7(4) . . ?
C39 C38 C33 119.9(4) . . ?
C40 C39 C38 119.9(5) . . ?
C40 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
C41 C40 C39 119.1(5) . . ?
C41 C40 H40A 120.4 . . ?
C39 C40 H40A 120.4 . . ?
C40 C41 C42 118.9(5) . . ?
C40 C41 H41A 120.5 . . ?
C42 C41 H41A 120.5 . . ?
N2 C42 C41 122.8(5) . . ?
N2 C42 H42A 118.6 . . ?
C41 C42 H42A 118.6 . . ?
C44 C43 C48 118.5(5) . . ?
C44 C43 P2 117.7(4) . . ?
C48 C43 P2 123.7(4) . . ?
C45 C44 C43 121.6(5) . . ?
C45 C44 H44A 119.2 . . ?
C43 C44 H44A 119.2 . . ?
C46 C45 C44 119.2(6) . . ?
C46 C45 H45A 120.4 . . ?
C44 C45 H45A 120.4 . . ?
C45 C46 C47 120.2(5) . . ?
C45 C46 H46A 119.9 . . ?
C47 C46 H46A 119.9 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C47 C48 C43 120.2(5) . . ?
C47 C48 H48A 119.9 . . ?
C43 C48 H48A 119.9 . . ?
C54 C49 C50 119.2(5) . . ?
C54 C49 P2 120.7(4) . . ?
C50 C49 P2 120.1(4) . . ?
C49 C50 C51 120.2(5) . . ?
C49 C50 H50A 119.9 . . ?
C51 C50 H50A 119.9 . . ?
C52 C51 C50 119.6(5) . . ?
C52 C51 H51A 120.2 . . ?
C50 C51 H51A 120.2 . . ?
C53 C52 C51 120.0(5) . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C52 C53 C54 120.8(5) . . ?
C52 C53 H53A 119.6 . . ?
C54 C53 H53A 119.6 . . ?
C53 C54 C49 119.9(5) . . ?
C53 C54 H54A 120.0 . . ?
C49 C54 H54A 120.0 . . ?
C15 N1 C11 118.1(4) . . ?
C15 N1 Zn1 109.9(4) . . ?
C11 N1 Zn1 132.0(3) . . ?
C38 N2 C42 117.8(4) . . ?
C38 N2 Zn2 132.2(3) . . ?
C42 N2 Zn2 110.0(3) . . ?
C5 Fe1 C1 41.5(2) . . ?
C5 Fe1 C10 121.3(2) . . ?
C1 Fe1 C10 158.0(2) . . ?
C5 Fe1 C9 155.7(3) . . ?
C1 Fe1 C9 160.7(2) . . ?
C10 Fe1 C9 40.3(2) . . ?
C5 Fe1 C4 40.5(2) . . ?
C1 Fe1 C4 69.0(2) . . ?
C10 Fe1 C4 106.7(2) . . ?
C9 Fe1 C4 120.1(2) . . ?
C5 Fe1 C6 107.9(2) . . ?
C1 Fe1 C6 122.4(2) . . ?
C10 Fe1 C6 40.8(2) . . ?
C9 Fe1 C6 68.6(2) . . ?
C4 Fe1 C6 123.8(2) . . ?
C5 Fe1 C7 126.2(2) . . ?
C1 Fe1 C7 109.3(2) . . ?
C10 Fe1 C7 67.6(2) . . ?
C9 Fe1 C7 67.8(2) . . ?
C4 Fe1 C7 161.7(2) . . ?
C6 Fe1 C7 40.5(2) . . ?
C5 Fe1 C2 69.0(2) . . ?
C1 Fe1 C2 41.3(2) . . ?
C10 Fe1 C2 159.0(2) . . ?
C9 Fe1 C2 123.0(2) . . ?
C4 Fe1 C2 68.3(2) . . ?
C6 Fe1 C2 158.7(2) . . ?
C7 Fe1 C2 123.2(2) . . ?
C5 Fe1 C3 68.7(2) . . ?
C1 Fe1 C3 69.2(2) . . ?
C10 Fe1 C3 122.5(2) . . ?
C9 Fe1 C3 105.8(2) . . ?
C4 Fe1 C3 40.6(2) . . ?
C6 Fe1 C3 159.6(2) . . ?
C7 Fe1 C3 157.2(2) . . ?
C2 Fe1 C3 40.6(2) . . ?
C5 Fe1 C8 162.5(2) . . ?
C1 Fe1 C8 124.7(2) . . ?
C10 Fe1 C8 68.1(2) . . ?
C9 Fe1 C8 40.7(2) . . ?
C4 Fe1 C8 155.8(2) . . ?
C6 Fe1 C8 68.7(2) . . ?
C7 Fe1 C8 40.26(19) . . ?
C2 Fe1 C8 107.6(2) . . ?
C3 Fe1 C8 120.7(2) . . ?
C29 Fe2 C32 69.3(2) . . ?
C29 Fe2 C28 41.4(2) . . ?
C32 Fe2 C28 41.5(2) . . ?
C29 Fe2 C37 154.2(2) . . ?
C32 Fe2 C37 123.6(2) . . ?
C28 Fe2 C37 162.1(2) . . ?
C29 Fe2 C33 163.2(2) . . ?
C32 Fe2 C33 108.4(2) . . ?
C28 Fe2 C33 126.00(19) . . ?
C37 Fe2 C33 41.04(19) . . ?
C29 Fe2 C31 68.2(2) . . ?
C32 Fe2 C31 40.2(2) . . ?
C28 Fe2 C31 68.5(2) . . ?
C37 Fe2 C31 106.2(2) . . ?
C33 Fe2 C31 121.5(2) . . ?
C29 Fe2 C36 119.7(2) . . ?
C32 Fe2 C36 158.7(2) . . ?
C28 Fe2 C36 157.0(2) . . ?
C37 Fe2 C36 40.4(2) . . ?
C33 Fe2 C36 68.7(2) . . ?
C31 Fe2 C36 121.9(2) . . ?
C29 Fe2 C30 40.4(2) . . ?
C32 Fe2 C30 68.1(2) . . ?
C28 Fe2 C30 68.5(2) . . ?
C37 Fe2 C30 119.2(2) . . ?
C33 Fe2 C30 155.5(2) . . ?
C31 Fe2 C30 40.1(2) . . ?
C36 Fe2 C30 105.3(2) . . ?
C29 Fe2 C34 126.3(2) . . ?
C32 Fe2 C34 124.4(2) . . ?
C28 Fe2 C34 110.4(2) . . ?
C37 Fe2 C34 67.9(2) . . ?
C33 Fe2 C34 40.37(19) . . ?
C31 Fe2 C34 158.3(2) . . ?
C36 Fe2 C34 68.0(2) . . ?
C30 Fe2 C34 161.3(2) . . ?
C29 Fe2 C35 107.9(2) . . ?
C32 Fe2 C35 159.8(2) . . ?
C28 Fe2 C35 123.2(2) . . ?
C37 Fe2 C35 67.8(2) . . ?
C33 Fe2 C35 68.2(2) . . ?
C31 Fe2 C35 158.9(2) . . ?
C36 Fe2 C35 40.5(2) . . ?
C30 Fe2 C35 123.6(2) . . ?
C34 Fe2 C35 40.21(19) . . ?
N1 Zn1 Cl2 103.65(12) . . ?
N1 Zn1 Cl1 104.03(12) . . ?
Cl2 Zn1 Cl1 113.05(6) . . ?
N1 Zn1 P1 120.42(11) . . ?
Cl2 Zn1 P1 113.65(6) . . ?
Cl1 Zn1 P1 101.92(5) . . ?
N2 Zn2 Cl3 105.86(11) . . ?
N2 Zn2 Cl4 99.65(12) . . ?
Cl3 Zn2 Cl4 117.60(6) . . ?
N2 Zn2 P2 124.78(11) . . ?
Cl3 Zn2 P2 108.79(5) . . ?
Cl4 Zn2 P2 100.68(5) . . ?
C1 P1 C16 105.9(2) . . ?
C1 P1 C22 103.3(2) . . ?
C16 P1 C22 103.2(2) . . ?
C1 P1 Zn1 111.29(17) . . ?
C16 P1 Zn1 112.41(17) . . ?
C22 P1 Zn1 119.48(16) . . ?
C28 P2 C43 109.4(2) . . ?
C28 P2 C49 102.7(2) . . ?
C43 P2 C49 102.0(2) . . ?
C28 P2 Zn2 107.26(16) . . ?
C43 P2 Zn2 111.61(16) . . ?
C49 P2 Zn2 123.04(17) . . ?
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
C1 C5 1.438(8) . ?
C1 C2 1.444(7) . ?
C1 P1 1.801(5) . ?
C1 Fe1 2.034(5) . ?
C2 C3 1.431(8) . ?
C2 Fe1 2.061(5) . ?
C2 H2A 0.9400 . ?
C3 C4 1.433(8) . ?
C3 Fe1 2.067(5) . ?
C3 H3A 0.9400 . ?
C4 C5 1.415(8) . ?
C4 Fe1 2.059(6) . ?
C4 H4A 0.9400 . ?
C5 Fe1 2.029(5) . ?
C5 H5A 0.9400 . ?
C6 C7 1.428(7) . ?
C6 C10 1.434(7) . ?
C6 C11 1.476(7) . ?
C6 Fe1 2.060(5) . ?
C7 C8 1.423(7) . ?
C7 Fe1 2.060(5) . ?
C7 H7A 0.9400 . ?
C8 C9 1.434(8) . ?
C8 Fe1 2.075(5) . ?
C8 H8A 0.9400 . ?
C9 C10 1.414(8) . ?
C9 Fe1 2.052(6) . ?
C9 H9A 0.9400 . ?
C10 Fe1 2.050(5) . ?
C10 H10A 0.9400 . ?
C11 N1 1.360(6) . ?
C11 C12 1.396(7) . ?
C12 C13 1.400(8) . ?
C12 H12A 0.9400 . ?
C13 C14 1.362(9) . ?
C13 H13A 0.9400 . ?
C14 C15 1.391(8) . ?
C14 H14A 0.9400 . ?
C15 N1 1.354(6) . ?
C15 H15A 0.9400 . ?
C16 C21 1.387(8) . ?
C16 C17 1.390(8) . ?
C16 P1 1.818(6) . ?
C17 C18 1.401(8) . ?
C17 H17A 0.9400 . ?
C18 C19 1.359(10) . ?
C18 H18A 0.9400 . ?
C19 C20 1.370(10) . ?
C19 H19A 0.9400 . ?
C20 C21 1.398(8) . ?
C20 H20A 0.9400 . ?
C21 H21A 0.9400 . ?
C22 C27 1.387(7) . ?
C22 C23 1.406(7) . ?
C22 P1 1.837(6) . ?
C23 C24 1.376(8) . ?
C23 H23A 0.9400 . ?
C24 C25 1.403(8) . ?
C24 H24A 0.9400 . ?
C25 C26 1.398(7) . ?
C25 H25A 0.9400 . ?
C26 C27 1.383(7) . ?
C26 H26A 0.9400 . ?
C27 H27A 0.9400 . ?
C28 C29 1.445(7) . ?
C28 C32 1.449(7) . ?
C28 P2 1.807(5) . ?
C28 Fe2 2.047(5) . ?
C29 C30 1.420(8) . ?
C29 Fe2 2.044(5) . ?
C29 H29A 0.9400 . ?
C30 C31 1.418(8) . ?
C30 Fe2 2.068(5) . ?
C30 H30A 0.9400 . ?
C31 C32 1.413(8) . ?
C31 Fe2 2.064(5) . ?
C31 H31A 0.9400 . ?
C32 Fe2 2.045(5) . ?
C32 H32A 0.9400 . ?
C33 C34 1.424(7) . ?
C33 C37 1.440(7) . ?
C33 C38 1.488(7) . ?
C33 Fe2 2.055(5) . ?
C34 C35 1.424(7) . ?
C34 Fe2 2.070(5) . ?
C34 H34A 0.9400 . ?
C35 C36 1.430(8) . ?
C35 Fe2 2.072(5) . ?
C35 H35A 0.9400 . ?
C36 C37 1.421(7) . ?
C36 Fe2 2.064(5) . ?
C36 H36A 0.9400 . ?
C37 Fe2 2.052(5) . ?
C37 H37A 0.9400 . ?
C38 N2 1.356(6) . ?
C38 C39 1.396(7) . ?
C39 C40 1.382(7) . ?
C39 H39A 0.9400 . ?
C40 C41 1.374(8) . ?
C40 H40A 0.9400 . ?
C41 C42 1.388(8) . ?
C41 H41A 0.9400 . ?
C42 N2 1.362(6) . ?
C42 H42A 0.9400 . ?
C43 C44 1.394(7) . ?
C43 C48 1.397(7) . ?
C43 P2 1.827(5) . ?
C44 C45 1.392(8) . ?
C44 H44A 0.9400 . ?
C45 C46 1.383(8) . ?
C45 H45A 0.9400 . ?
C46 C47 1.395(8) . ?
C46 H46A 0.9400 . ?
C47 C48 1.392(8) . ?
C47 H47A 0.9400 . ?
C48 H48A 0.9400 . ?
C49 C54 1.391(7) . ?
C49 C50 1.396(7) . ?
C49 P2 1.841(5) . ?
C50 C51 1.396(7) . ?
C50 H50A 0.9400 . ?
C51 C52 1.381(8) . ?
C51 H51A 0.9400 . ?
C52 C53 1.379(7) . ?
C52 H52A 0.9400 . ?
C53 C54 1.380(7) . ?
C53 H53A 0.9400 . ?
C54 H54A 0.9400 . ?
N1 Zn1 2.142(4) . ?
N2 Zn2 2.135(4) . ?
Cl1 Zn1 2.2609(15) . ?
Cl2 Zn1 2.2324(16) . ?
Cl3 Zn2 2.2369(14) . ?
Cl4 Zn2 2.2627(15) . ?
Zn1 P1 2.4442(14) . ?
Zn2 P2 2.4623(14) . ?
