#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:43:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179860 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/56/7015664.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_7015664
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 Br2 Fe N P Zn'
_chemical_formula_sum            'C27 H22 Br2 Fe N P Zn'
_chemical_formula_weight         672.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.744(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6245(6)
_cell_length_b                   9.2633(4)
_cell_length_c                   19.3704(7)
_cell_measurement_reflns_used    23691
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      1.43
_cell_volume                     2559.49(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16734
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.43
_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    4.705
_exptl_absorpt_correction_T_max  0.4668
_exptl_absorpt_correction_T_min  0.3410
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-red ver. 1.31 (Stoe & Cie. 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.094(6)
_refine_ls_extinction_coef       0.00033(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         4708
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0231P)²+0.5984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0461
_reflns_number_gt                4513
_reflns_number_total             4708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01810d.txt
_cod_data_source_block           i0544
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7015664
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3517(3) 0.8128(4) 0.7809(2) 0.0262(8) Uani 1 1 d . . .
C2 C -0.3707(3) 0.6796(4) 0.7428(2) 0.0273(8) Uani 1 1 d . . .
H2A H -0.3958 0.5946 0.7589 0.033 Uiso 1 1 calc R . .
C3 C -0.3452(3) 0.6974(5) 0.6762(2) 0.0321(9) Uani 1 1 d . . .
H3A H -0.3494 0.6257 0.6406 0.039 Uiso 1 1 calc R . .
C4 C -0.3123(3) 0.8418(5) 0.6726(2) 0.0352(9) Uani 1 1 d . . .
H4A H -0.2914 0.8828 0.6338 0.042 Uiso 1 1 calc R . .
C5 C -0.3161(3) 0.9137(4) 0.7366(2) 0.0300(9) Uani 1 1 d . . .
H5A H -0.2984 1.0109 0.7482 0.036 Uiso 1 1 calc R . .
C6 C -0.3725(3) 0.8452(4) 0.8506(2) 0.0268(8) Uani 1 1 d . . .
C7 C -0.3979(3) 0.9846(5) 0.8654(2) 0.0328(9) Uani 1 1 d . . .
H7A H -0.3992 1.0593 0.8316 0.039 Uiso 1 1 calc R . .
C8 C -0.4216(3) 1.0147(5) 0.9296(2) 0.0424(11) Uani 1 1 d . . .
H8A H -0.4386 1.1097 0.9405 0.051 Uiso 1 1 calc R . .
C9 C -0.4199(4) 0.9042(6) 0.9768(3) 0.0500(13) Uani 1 1 d . . .
H9A H -0.4370 0.9211 1.0207 0.060 Uiso 1 1 calc R . .
C10 C -0.3933(4) 0.7687(5) 0.9603(3) 0.0447(12) Uani 1 1 d . . .
H10A H -0.3932 0.6931 0.9934 0.054 Uiso 1 1 calc R . .
C11 C -0.1515(3) 0.5710(4) 0.8082(2) 0.0267(8) Uani 1 1 d . . .
C12 C -0.1338(3) 0.7015(5) 0.8499(2) 0.0323(9) Uani 1 1 d . . .
H12A H -0.1433 0.7145 0.8964 0.039 Uiso 1 1 calc R . .
C13 C -0.0994(3) 0.8077(5) 0.8082(2) 0.0353(10) Uani 1 1 d . . .
H13A H -0.0815 0.9035 0.8228 0.042 Uiso 1 1 calc R . .
C14 C -0.0962(3) 0.7465(5) 0.7417(2) 0.0377(10) Uani 1 1 d . . .
H14A H -0.0764 0.7944 0.7042 0.045 Uiso 1 1 calc R . .
C15 C -0.1278(3) 0.6006(5) 0.7409(2) 0.0324(9) Uani 1 1 d . . .
H15A H -0.1326 0.5344 0.7027 0.039 Uiso 1 1 calc R . .
C16 C -0.1328(3) 0.2960(4) 0.8849(2) 0.0287(9) Uani 1 1 d . . .
C17 C -0.1694(3) 0.1802(5) 0.9172(2) 0.0382(10) Uani 1 1 d . . .
H17A H -0.2352 0.1714 0.9122 0.046 Uiso 1 1 calc R . .
C18 C -0.1100(4) 0.0792(5) 0.9562(3) 0.0445(11) Uani 1 1 d . . .
H18A H -0.1352 0.0013 0.9780 0.053 Uiso 1 1 calc R . .
C19 C -0.0134(4) 0.0914(5) 0.9635(2) 0.0464(12) Uani 1 1 d . . .
H19A H 0.0274 0.0213 0.9898 0.056 Uiso 1 1 calc R . .
C20 C 0.0227(4) 0.2061(6) 0.9324(3) 0.0450(11) Uani 1 1 d . . .
H20A H 0.0886 0.2151 0.9376 0.054 Uiso 1 1 calc R . .
C21 C -0.0368(3) 0.3085(5) 0.8934(2) 0.0366(10) Uani 1 1 d . . .
H21A H -0.0113 0.3872 0.8724 0.044 Uiso 1 1 calc R . .
C22 C -0.2555(3) 0.3217(4) 0.7488(2) 0.0264(8) Uani 1 1 d . . .
C23 C -0.3497(3) 0.3178(4) 0.7144(2) 0.0291(9) Uani 1 1 d . . .
H23A H -0.3955 0.3609 0.7357 0.035 Uiso 1 1 calc R . .
C24 C -0.3768(3) 0.2510(5) 0.6488(2) 0.0331(9) Uani 1 1 d . . .
H24A H -0.4411 0.2498 0.6254 0.040 Uiso 1 1 calc R . .
C25 C -0.3113(4) 0.1862(5) 0.6174(2) 0.0378(10) Uani 1 1 d . . .
H25A H -0.3301 0.1429 0.5721 0.045 Uiso 1 1 calc R . .
C26 C -0.2175(3) 0.1848(5) 0.6526(2) 0.0350(10) Uani 1 1 d . . .
H26A H -0.1726 0.1375 0.6318 0.042 Uiso 1 1 calc R . .
C27 C -0.1892(3) 0.2519(5) 0.7177(2) 0.0330(9) Uani 1 1 d . . .
H27A H -0.1250 0.2508 0.7414 0.040 Uiso 1 1 calc R . .
C28 C 0.3674(3) 0.0298(4) 0.7118(2) 0.0287(8) Uani 1 1 d . . .
C29 C 0.3711(3) 0.1538(5) 0.7568(2) 0.0297(9) Uani 1 1 d . . .
H29A H 0.3792 0.2510 0.7438 0.036 Uiso 1 1 calc R . .
C30 C 0.3604(3) 0.1056(5) 0.8245(2) 0.0342(9) Uani 1 1 d . . .
H30A H 0.3594 0.1653 0.8642 0.041 Uiso 1 1 calc R . .
C31 C 0.3515(3) -0.0480(5) 0.8223(2) 0.0379(10) Uani 1 1 d . . .
H31A H 0.3435 -0.1081 0.8603 0.046 Uiso 1 1 calc R . .
C32 C 0.3566(3) -0.0953(5) 0.7538(2) 0.0348(9) Uani 1 1 d . . .
H32A H 0.3535 -0.1927 0.7380 0.042 Uiso 1 1 calc R . .
C33 C 0.3827(3) 0.0276(4) 0.6388(2) 0.0276(8) Uani 1 1 d . . .
C34 C 0.4288(4) -0.0913(5) 0.6181(3) 0.0426(11) Uani 1 1 d . . .
H34A H 0.4455 -0.1703 0.6497 0.051 Uiso 1 1 calc R . .
C35 C 0.4502(4) -0.0951(6) 0.5527(2) 0.0472(12) Uani 1 1 d . . .
H35A H 0.4807 -0.1766 0.5383 0.057 Uiso 1 1 calc R . .
C36 C 0.4266(3) 0.0222(6) 0.5080(2) 0.0421(11) Uani 1 1 d . . .
H36A H 0.4424 0.0242 0.4630 0.050 Uiso 1 1 calc R . .
C37 C 0.3797(3) 0.1358(5) 0.5301(2) 0.0335(9) Uani 1 1 d . . .
H37A H 0.3624 0.2151 0.4988 0.040 Uiso 1 1 calc R . .
C38 C 0.1410(3) 0.1780(5) 0.7033(2) 0.0281(8) Uani 1 1 d . . .
C39 C 0.1330(3) 0.1413(5) 0.7742(2) 0.0328(9) Uani 1 1 d . . .
H39A H 0.1341 0.2070 0.8120 0.039 Uiso 1 1 calc R . .
C40 C 0.1232(3) -0.0119(5) 0.7770(2) 0.0368(10) Uani 1 1 d . . .
H40A H 0.1168 -0.0665 0.8172 0.044 Uiso 1 1 calc R . .
C41 C 0.1246(3) -0.0685(5) 0.7087(2) 0.0386(10) Uani 1 1 d . . .
H41A H 0.1194 -0.1676 0.6958 0.046 Uiso 1 1 calc R . .
C42 C 0.1350(3) 0.0464(5) 0.6638(2) 0.0354(9) Uani 1 1 d . . .
H42A H 0.1376 0.0382 0.6154 0.043 Uiso 1 1 calc R . .
C43 C 0.0605(3) 0.4247(5) 0.6196(2) 0.0332(9) Uani 1 1 d . . .
C44 C 0.0567(3) 0.5706(5) 0.5997(2) 0.0400(11) Uani 1 1 d . . .
H44A H 0.1110 0.6291 0.6138 0.048 Uiso 1 1 calc R . .
C45 C -0.0240(4) 0.6303(6) 0.5603(3) 0.0513(13) Uani 1 1 d . . .
H45A H -0.0256 0.7294 0.5476 0.062 Uiso 1 1 calc R . .
C46 C -0.1031(4) 0.5453(7) 0.5392(3) 0.0506(13) Uani 1 1 d . . .
H46A H -0.1596 0.5867 0.5130 0.061 Uiso 1 1 calc R . .
C47 C -0.0997(4) 0.4001(7) 0.5562(3) 0.0561(14) Uani 1 1 d . . .
H47A H -0.1534 0.3412 0.5400 0.067 Uiso 1 1 calc R . .
C48 C -0.0187(3) 0.3398(6) 0.5969(2) 0.0426(11) Uani 1 1 d . . .
H48A H -0.0173 0.2404 0.6091 0.051 Uiso 1 1 calc R . .
C49 C 0.1902(3) 0.4657(4) 0.7520(2) 0.0277(8) Uani 1 1 d . . .
C50 C 0.2802(3) 0.5034(5) 0.7877(2) 0.0330(9) Uani 1 1 d . . .
H50A H 0.3323 0.4742 0.7692 0.040 Uiso 1 1 calc R . .
C51 C 0.2953(3) 0.5826(5) 0.8498(2) 0.0374(10) Uani 1 1 d . . .
H51A H 0.3574 0.6068 0.8735 0.045 Uiso 1 1 calc R . .
C52 C 0.2202(3) 0.6268(5) 0.8775(2) 0.0399(10) Uani 1 1 d . . .
H52A H 0.2307 0.6797 0.9205 0.048 Uiso 1 1 calc R . .
C53 C 0.1298(3) 0.5932(5) 0.8420(3) 0.0397(11) Uani 1 1 d . . .
H53A H 0.0780 0.6257 0.8600 0.048 Uiso 1 1 calc R . .
C54 C 0.1143(3) 0.5122(5) 0.7801(2) 0.0351(9) Uani 1 1 d . . .
H54A H 0.0521 0.4881 0.7566 0.042 Uiso 1 1 calc R . .
N1 N -0.3668(3) 0.7371(4) 0.89857(18) 0.0324(8) Uani 1 1 d . . .
N2 N 0.3570(2) 0.1404(4) 0.59433(17) 0.0275(7) Uani 1 1 d . . .
P1 P -0.21572(7) 0.42061(10) 0.83182(5) 0.0247(2) Uani 1 1 d . . .
P2 P 0.16934(7) 0.35308(11) 0.67290(5) 0.0257(2) Uani 1 1 d . . .
Fe7 Fe 0.24645(4) 0.04266(6) 0.74808(3) 0.02688(13) Uani 1 1 d . . .
Fe8 Fe -0.23072(4) 0.73364(6) 0.75744(3) 0.02496(13) Uani 1 1 d . . .
Zn1 Zn -0.32540(3) 0.51575(5) 0.89789(2) 0.02559(10) Uani 1 1 d . . .
Zn2 Zn 0.29124(3) 0.34018(5) 0.60596(2) 0.02519(10) Uani 1 1 d . . .
Br1 Br -0.47037(3) 0.39079(5) 0.86509(2) 0.03547(10) Uani 1 1 d . . .
Br2 Br -0.24186(3) 0.48232(5) 1.01805(2) 0.03926(11) Uani 1 1 d . . .
Br3 Br 0.20794(3) 0.40661(5) 0.48922(2) 0.03594(10) Uani 1 1 d . . .
Br4 Br 0.41937(3) 0.49930(4) 0.64412(2) 0.03497(10) 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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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
C2 C1 C5 107.8(3) . . ?
C2 C1 C6 126.1(4) . . ?
C5 C1 C6 125.9(3) . . ?
C2 C1 Fe8 70.0(2) . . ?
C5 C1 Fe8 70.0(2) . . ?
C6 C1 Fe8 129.3(3) . . ?
C3 C2 C1 107.8(4) . . ?
C3 C2 Fe8 69.4(2) . . ?
C1 C2 Fe8 69.3(2) . . ?
C2 C3 C4 108.1(4) . . ?
C2 C3 Fe8 70.1(2) . . ?
C4 C3 Fe8 70.1(3) . . ?
C5 C4 C3 108.5(4) . . ?
C5 C4 Fe8 70.1(2) . . ?
C3 C4 Fe8 69.4(2) . . ?
C4 C5 C1 107.8(4) . . ?
C4 C5 Fe8 69.8(2) . . ?
C1 C5 Fe8 69.1(2) . . ?
N1 C6 C7 121.6(3) . . ?
N1 C6 C1 118.8(3) . . ?
C7 C6 C1 119.6(4) . . ?
C6 C7 C8 120.0(4) . . ?
C9 C8 C7 118.4(4) . . ?
C8 C9 C10 119.5(4) . . ?
N1 C10 C9 123.3(4) . . ?
C12 C11 C15 107.3(4) . . ?
C12 C11 P1 123.1(3) . . ?
C15 C11 P1 128.2(3) . . ?
C12 C11 Fe8 70.1(2) . . ?
C15 C11 Fe8 69.2(2) . . ?
P1 C11 Fe8 115.2(2) . . ?
C13 C12 C11 107.6(4) . . ?
C13 C12 Fe8 70.7(3) . . ?
C11 C12 Fe8 68.2(2) . . ?
C14 C13 C12 108.8(4) . . ?
C14 C13 Fe8 69.4(3) . . ?
C12 C13 Fe8 68.6(2) . . ?
C13 C14 C15 108.3(4) . . ?
C13 C14 Fe8 70.4(2) . . ?
C15 C14 Fe8 68.2(2) . . ?
C14 C15 C11 108.0(4) . . ?
C14 C15 Fe8 70.9(2) . . ?
C11 C15 Fe8 68.8(2) . . ?
C21 C16 C17 119.2(4) . . ?
C21 C16 P1 123.2(3) . . ?
C17 C16 P1 117.7(3) . . ?
C18 C17 C16 120.4(4) . . ?
C17 C18 C19 120.1(4) . . ?
C20 C19 C18 119.6(4) . . ?
C19 C20 C21 120.5(5) . . ?
C16 C21 C20 120.3(4) . . ?
C23 C22 C27 119.0(4) . . ?
C23 C22 P1 121.6(3) . . ?
C27 C22 P1 119.3(3) . . ?
C24 C23 C22 120.1(4) . . ?
C25 C24 C23 120.7(4) . . ?
C24 C25 C26 119.6(4) . . ?
C27 C26 C25 120.5(4) . . ?
C26 C27 C22 120.0(4) . . ?
C29 C28 C32 107.2(3) . . ?
C29 C28 C33 126.7(4) . . ?
C32 C28 C33 125.8(4) . . ?
C29 C28 Fe7 70.4(2) . . ?
C32 C28 Fe7 69.1(2) . . ?
C33 C28 Fe7 130.8(3) . . ?
C30 C29 C28 108.1(4) . . ?
C30 C29 Fe7 69.3(2) . . ?
C28 C29 Fe7 68.7(2) . . ?
C29 C30 C31 108.2(4) . . ?
C29 C30 Fe7 70.2(2) . . ?
C31 C30 Fe7 69.0(3) . . ?
C32 C31 C30 108.2(4) . . ?
C32 C31 Fe7 69.7(3) . . ?
C30 C31 Fe7 70.1(3) . . ?
C31 C32 C28 108.3(4) . . ?
C31 C32 Fe7 69.6(3) . . ?
C28 C32 Fe7 69.5(2) . . ?
N2 C33 C34 120.7(3) . . ?
N2 C33 C28 121.2(3) . . ?
C34 C33 C28 118.0(4) . . ?
C35 C34 C33 120.6(4) . . ?
C34 C35 C36 118.7(4) . . ?
C37 C36 C35 118.6(4) . . ?
N2 C37 C36 123.3(4) . . ?
C42 C38 C39 107.5(4) . . ?
C42 C38 P2 125.6(3) . . ?
C39 C38 P2 126.5(3) . . ?
C42 C38 Fe7 69.7(2) . . ?
C39 C38 Fe7 70.2(2) . . ?
P2 C38 Fe7 119.2(2) . . ?
C40 C39 C38 107.4(4) . . ?
C40 C39 Fe7 70.2(3) . . ?
C38 C39 Fe7 68.4(2) . . ?
C41 C40 C39 108.0(4) . . ?
C41 C40 Fe7 69.3(2) . . ?
C39 C40 Fe7 69.2(2) . . ?
C42 C41 C40 108.8(4) . . ?
C42 C41 Fe7 69.3(3) . . ?
C40 C41 Fe7 70.2(2) . . ?
C41 C42 C38 108.4(4) . . ?
C41 C42 Fe7 70.5(3) . . ?
C38 C42 Fe7 69.0(2) . . ?
C48 C43 C44 118.6(5) . . ?
C48 C43 P2 122.5(4) . . ?
C44 C43 P2 118.9(4) . . ?
C45 C44 C43 121.2(5) . . ?
C44 C45 C46 119.7(5) . . ?
C47 C46 C45 119.9(5) . . ?
C46 C47 C48 120.5(5) . . ?
C47 C48 C43 120.0(5) . . ?
C50 C49 C54 118.1(4) . . ?
C50 C49 P2 121.8(3) . . ?
C54 C49 P2 120.0(3) . . ?
C51 C50 C49 121.2(4) . . ?
C50 C51 C52 120.3(4) . . ?
C53 C52 C51 119.5(4) . . ?
C52 C53 C54 120.4(4) . . ?
C53 C54 C49 120.5(4) . . ?
C6 N1 C10 117.0(4) . . ?
C6 N1 Zn1 132.7(3) . . ?
C10 N1 Zn1 110.2(3) . . ?
C33 N2 C37 118.0(3) . . ?
C33 N2 Zn2 132.4(3) . . ?
C37 N2 Zn2 109.5(3) . . ?
C11 P1 C16 108.38(19) . . ?
C11 P1 C22 104.34(18) . . ?
C16 P1 C22 102.84(18) . . ?
C11 P1 Zn1 107.25(13) . . ?
C16 P1 Zn1 111.57(13) . . ?
C22 P1 Zn1 121.71(13) . . ?
C38 P2 C43 106.1(2) . . ?
C38 P2 C49 104.38(18) . . ?
C43 P2 C49 103.39(19) . . ?
C38 P2 Zn2 112.26(13) . . ?
C43 P2 Zn2 111.59(13) . . ?
C49 P2 Zn2 118.05(13) . . ?
C38 Fe7 C42 41.26(17) . . ?
C38 Fe7 C31 160.00(17) . . ?
C42 Fe7 C31 156.53(19) . . ?
C38 Fe7 C32 158.02(16) . . ?
C42 Fe7 C32 122.44(18) . . ?
C31 Fe7 C32 40.63(18) . . ?
C38 Fe7 C28 121.53(16) . . ?
C42 Fe7 C28 108.98(17) . . ?
C31 Fe7 C28 69.16(17) . . ?
C32 Fe7 C28 41.37(16) . . ?
C38 Fe7 C39 41.44(16) . . ?
C42 Fe7 C39 69.07(18) . . ?
C31 Fe7 C39 122.24(18) . . ?
C32 Fe7 C39 159.57(17) . . ?
C28 Fe7 C39 156.60(17) . . ?
C38 Fe7 C41 68.62(17) . . ?
C42 Fe7 C41 40.16(18) . . ?
C31 Fe7 C41 120.80(19) . . ?
C32 Fe7 C41 108.43(19) . . ?
C28 Fe7 C41 126.05(17) . . ?
C39 Fe7 C41 68.43(18) . . ?
C38 Fe7 C30 123.52(18) . . ?
C42 Fe7 C30 162.04(18) . . ?
C31 Fe7 C30 40.84(18) . . ?
C32 Fe7 C30 68.51(18) . . ?
C28 Fe7 C30 68.83(16) . . ?
C39 Fe7 C30 105.50(18) . . ?
C41 Fe7 C30 155.39(18) . . ?
C38 Fe7 C40 68.90(17) . . ?
C42 Fe7 C40 68.25(18) . . ?
C31 Fe7 C40 105.96(18) . . ?
C32 Fe7 C40 123.95(18) . . ?
C28 Fe7 C40 162.09(17) . . ?
C39 Fe7 C40 40.59(18) . . ?
C41 Fe7 C40 40.52(18) . . ?
C30 Fe7 C40 119.47(18) . . ?
C38 Fe7 C29 107.50(16) . . ?
C42 Fe7 C29 126.31(17) . . ?
C31 Fe7 C29 68.54(17) . . ?
C32 Fe7 C29 68.66(17) . . ?
C28 Fe7 C29 40.87(16) . . ?
C39 Fe7 C29 120.27(18) . . ?
C41 Fe7 C29 163.18(17) . . ?
C30 Fe7 C29 40.49(16) . . ?
C40 Fe7 C29 155.00(18) . . ?
C11 Fe8 C15 41.94(16) . . ?
C11 Fe8 C12 41.64(16) . . ?
C15 Fe8 C12 69.79(18) . . ?
C11 Fe8 C3 122.27(17) . . ?
C15 Fe8 C3 106.71(18) . . ?
C12 Fe8 C3 159.38(17) . . ?
C11 Fe8 C1 126.03(15) . . ?
C15 Fe8 C1 163.29(16) . . ?
C12 Fe8 C1 108.82(16) . . ?
C3 Fe8 C1 68.40(16) . . ?
C11 Fe8 C14 69.55(17) . . ?
C15 Fe8 C14 40.91(18) . . ?
C12 Fe8 C14 68.76(18) . . ?
C3 Fe8 C14 122.65(18) . . ?
C1 Fe8 C14 155.30(17) . . ?
C11 Fe8 C4 156.70(17) . . ?
C15 Fe8 C4 119.21(17) . . ?
C12 Fe8 C4 159.15(18) . . ?
C3 Fe8 C4 40.57(18) . . ?
C1 Fe8 C4 68.20(16) . . ?
C14 Fe8 C4 104.90(18) . . ?
C11 Fe8 C2 109.36(16) . . ?
C15 Fe8 C2 125.41(17) . . ?
C12 Fe8 C2 124.03(16) . . ?
C3 Fe8 C2 40.55(16) . . ?
C1 Fe8 C2 40.68(16) . . ?
C14 Fe8 C2 160.72(17) . . ?
C4 Fe8 C2 68.11(17) . . ?
C11 Fe8 C5 162.42(15) . . ?
C15 Fe8 C5 153.81(16) . . ?
C12 Fe8 C5 124.06(16) . . ?
C3 Fe8 C5 68.14(17) . . ?
C1 Fe8 C5 40.88(15) . . ?
C14 Fe8 C5 118.66(18) . . ?
C4 Fe8 C5 40.16(16) . . ?
C2 Fe8 C5 68.35(16) . . ?
C11 Fe8 C13 69.11(17) . . ?
C15 Fe8 C13 68.50(18) . . ?
C12 Fe8 C13 40.70(17) . . ?
C3 Fe8 C13 158.47(17) . . ?
C1 Fe8 C13 121.98(16) . . ?
C14 Fe8 C13 40.14(18) . . ?
C4 Fe8 C13 121.96(18) . . ?
C2 Fe8 C13 158.80(16) . . ?
C5 Fe8 C13 106.39(18) . . ?
N1 Zn1 Br1 103.39(10) . . ?
N1 Zn1 Br2 101.66(10) . . ?
Br1 Zn1 Br2 115.48(2) . . ?
N1 Zn1 P1 124.90(10) . . ?
Br1 Zn1 P1 109.67(3) . . ?
Br2 Zn1 P1 102.14(3) . . ?
N2 Zn2 Br4 103.30(9) . . ?
N2 Zn2 Br3 105.76(9) . . ?
Br4 Zn2 Br3 109.66(2) . . ?
N2 Zn2 P2 120.22(9) . . ?
Br4 Zn2 P2 115.21(3) . . ?
Br3 Zn2 P2 102.16(3) . . ?
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 C2 1.433(6) . ?
C1 C5 1.441(5) . ?
C1 C6 1.479(5) . ?
C1 Fe8 2.057(4) . ?
C2 C3 1.428(6) . ?
C2 Fe8 2.065(4) . ?
C3 C4 1.429(6) . ?
C3 Fe8 2.056(4) . ?
C4 C5 1.419(6) . ?
C4 Fe8 2.065(4) . ?
C5 Fe8 2.069(4) . ?
C6 N1 1.356(5) . ?
C6 C7 1.391(6) . ?
C7 C8 1.392(6) . ?
C8 C9 1.370(7) . ?
C9 C10 1.372(7) . ?
C10 N1 1.367(5) . ?
C11 C12 1.445(6) . ?
C11 C15 1.447(6) . ?
C11 P1 1.796(4) . ?
C11 Fe8 2.019(4) . ?
C12 C13 1.432(6) . ?
C12 Fe8 2.045(4) . ?
C13 C14 1.418(6) . ?
C13 Fe8 2.073(4) . ?
C14 C15 1.428(6) . ?
C14 Fe8 2.060(4) . ?
C15 Fe8 2.025(4) . ?
C16 C21 1.383(6) . ?
C16 C17 1.405(6) . ?
C16 P1 1.819(4) . ?
C17 C18 1.383(7) . ?
C18 C19 1.393(7) . ?
C19 C20 1.384(7) . ?
C20 C21 1.391(7) . ?
C22 C23 1.392(6) . ?
C22 C27 1.407(6) . ?
C22 P1 1.831(4) . ?
C23 C24 1.389(6) . ?
C24 C25 1.380(6) . ?
C25 C26 1.390(7) . ?
C26 C27 1.385(6) . ?
C28 C29 1.436(6) . ?
C28 C32 1.443(6) . ?
C28 C33 1.481(5) . ?
C28 Fe7 2.045(4) . ?
C29 C30 1.426(6) . ?
C29 Fe7 2.067(4) . ?
C30 C31 1.429(6) . ?
C30 Fe7 2.054(5) . ?
C31 C32 1.417(6) . ?
C31 Fe7 2.039(5) . ?
C32 Fe7 2.040(4) . ?
C33 N2 1.353(5) . ?
C33 C34 1.395(6) . ?
C34 C35 1.373(6) . ?
C35 C36 1.385(7) . ?
C36 C37 1.374(6) . ?
C37 N2 1.358(5) . ?
C38 C42 1.432(6) . ?
C38 C39 1.444(6) . ?
C38 P2 1.805(4) . ?
C38 Fe7 2.028(4) . ?
C39 C40 1.429(7) . ?
C39 Fe7 2.053(4) . ?
C40 C41 1.426(6) . ?
C40 Fe7 2.065(4) . ?
C41 C42 1.405(6) . ?
C41 Fe7 2.053(4) . ?
C42 Fe7 2.037(4) . ?
C43 C48 1.389(7) . ?
C43 C44 1.403(6) . ?
C43 P2 1.820(5) . ?
C44 C45 1.372(7) . ?
C45 C46 1.384(8) . ?
C46 C47 1.384(9) . ?
C47 C48 1.388(7) . ?
C49 C50 1.389(6) . ?
C49 C54 1.408(5) . ?
C49 P2 1.822(4) . ?
C50 C51 1.384(6) . ?
C51 C52 1.387(6) . ?
C52 C53 1.384(7) . ?
C53 C54 1.390(6) . ?
N1 Zn1 2.139(4) . ?
N2 Zn2 2.120(3) . ?
P1 Zn1 2.4277(10) . ?
P2 Zn2 2.4278(10) . ?
Zn1 Br1 2.3757(6) . ?
Zn1 Br2 2.3981(6) . ?
Zn2 Br4 2.3704(6) . ?
Zn2 Br3 2.4001(6) . ?
