#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003754.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_7003754
loop_
_publ_author_name
'Kühnert, Janett'
'Císařová, Ivana'
'Lamač, Martin'
'Štěpnička, Petr'
_publ_section_title
;
 Group-12 metal complexes with isomeric
 1-(diphenylphosphino)-1′-[N-(pyridylmethyl)carbamoyl]ferrocenes:
 coordination polymers vs. finite multinuclear coordination assemblies
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              2454
_journal_page_last               2464
_journal_paper_doi               10.1039/b719334c
_journal_year                    2008
_chemical_formula_moiety         'C116 H100 Br8 Cd4 Fe4 N8 O4 P4'
_chemical_formula_sum            'C116 H100 Br8 Cd4 Fe4 N8 O4 P4'
_chemical_formula_weight         3106.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.7924(9)
_cell_angle_beta                 115.194(1)
_cell_angle_gamma                99.039(1)
_cell_formula_units_Z            1
_cell_length_a                   14.6296(2)
_cell_length_b                   14.7954(3)
_cell_length_c                   16.0664(3)
_cell_measurement_reflns_used    34240
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2850.77(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'ω and π scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51514
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.139
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SORTAV: multiscan
Blessing, R. H. (1997). J. Appl. Cryst. 30, 421--426
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.423
_refine_diff_density_min         -2.139
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         13060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0433
_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)+(0.0617P)²+4.7571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                10422
_reflns_number_total             13060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719334c.txt
_cod_data_source_block           jk82
_cod_original_cell_volume        2850.8(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cd1 Cd 0.88157(2) 0.01224(2) 0.03236(2) 0.02297(8) Uani 1 1 d . . .
Cd2 Cd 1.24394(3) 0.77396(2) 0.53040(2) 0.03656(9) Uani 1 1 d . . .
Br1 Br 0.94114(3) -0.13961(3) -0.05379(3) 0.02803(10) Uani 1 1 d . . .
Br2 Br 1.33219(5) 0.93894(4) 0.53129(5) 0.06738(19) Uani 1 1 d . . .
Br3 Br 1.33851(4) 0.72729(4) 0.67964(4) 0.05097(14) Uani 1 1 d . . .
Br4 Br 1.05228(4) 0.75597(5) 0.49591(4) 0.05774(17) Uani 1 1 d . . .
Fe1 Fe 0.46257(4) -0.23138(4) -0.00050(4) 0.02647(13) Uani 1 1 d . . .
Fe2 Fe 1.05556(5) 0.42065(4) 0.31136(5) 0.03333(15) Uani 1 1 d . . .
P1 P 0.45535(11) -0.32419(9) 0.16780(9) 0.0379(3) Uani 1 1 d . . .
P2 P 1.25104(8) 0.63891(8) 0.39085(8) 0.0251(2) Uani 1 1 d . . .
O1 O 0.7331(2) -0.0930(2) 0.0152(2) 0.0289(6) Uani 1 1 d . . .
O2 O 0.8558(2) 0.1583(2) 0.1081(2) 0.0298(6) Uani 1 1 d . . .
N11 N 0.5898(3) -0.1522(3) -0.1404(2) 0.0286(7) Uani 1 1 d . . .
H1N H 0.5167 -0.1729 -0.1685 0.057(16) Uiso 1 1 d R . .
N12 N 0.7599(2) 0.0266(2) -0.1159(2) 0.0250(7) Uani 1 1 d . . .
N21 N 0.8770(3) 0.1764(3) 0.2609(3) 0.0300(7) Uani 1 1 d . . .
H2N H 0.8968 0.2156 0.3220 0.051(16) Uiso 1 1 d R . .
N22 N 0.9753(3) 0.0137(3) 0.1941(2) 0.0285(7) Uani 1 1 d . . .
C1 C 0.4328(3) -0.3435(3) 0.0428(3) 0.0298(9) Uani 1 1 d . . .
C2 C 0.5037(4) -0.3562(3) 0.0041(4) 0.0338(9) Uani 1 1 d . . .
H2 H 0.5722 -0.3588 0.0385 0.041 Uiso 1 1 calc R . .
C3 C 0.4509(4) -0.3640(3) -0.0964(4) 0.0385(10) Uani 1 1 d . . .
H3 H 0.4792 -0.3722 -0.1390 0.046 Uiso 1 1 calc R . .
C4 C 0.3485(4) -0.3574(3) -0.1203(3) 0.0390(10) Uani 1 1 d . . .
H4 H 0.2972 -0.3612 -0.1818 0.047 Uiso 1 1 calc R . .
C5 C 0.3369(3) -0.3440(3) -0.0350(3) 0.0349(10) Uani 1 1 d . . .
H5 H 0.2770 -0.3368 -0.0304 0.042 Uiso 1 1 calc R . .
C6 C 0.5618(3) -0.1178(3) 0.0008(3) 0.0263(8) Uani 1 1 d . . .
C7 C 0.4542(3) -0.1171(3) -0.0461(3) 0.0329(9) Uani 1 1 d . . .
H7 H 0.4141 -0.1231 -0.1117 0.039 Uiso 1 1 calc R . .
C8 C 0.4198(4) -0.1058(3) 0.0248(4) 0.0370(10) Uani 1 1 d . . .
H8 H 0.3527 -0.1032 0.0140 0.044 Uiso 1 1 calc R . .
C9 C 0.5041(4) -0.0989(3) 0.1151(4) 0.0369(10) Uani 1 1 d . . .
H9 H 0.5021 -0.0902 0.1739 0.044 Uiso 1 1 calc R . .
C10 C 0.5925(3) -0.1073(3) 0.1014(3) 0.0315(9) Uani 1 1 d . . .
H10 H 0.6580 -0.1063 0.1487 0.038 Uiso 1 1 calc R . .
C11 C 0.6348(3) -0.1210(3) -0.0409(3) 0.0244(8) Uani 1 1 d . . .
C12 C 0.4087(4) -0.4531(4) 0.1534(4) 0.0397(11) Uani 1 1 d . . .
C13 C 0.3260(4) -0.5259(4) 0.0601(4) 0.0468(12) Uani 1 1 d . . .
H13 H 0.3032 -0.5121 0.0030 0.056 Uiso 1 1 calc R . .
C14 C 0.2786(5) -0.6186(4) 0.0538(6) 0.0616(16) Uani 1 1 d . . .
H14 H 0.2237 -0.6665 -0.0078 0.074 Uiso 1 1 calc R . .
C15 C 0.3117(5) -0.6399(5) 0.1364(6) 0.0667(19) Uani 1 1 d . . .
H15 H 0.2786 -0.7019 0.1314 0.080 Uiso 1 1 calc R . .
C16 C 0.3941(6) -0.5704(5) 0.2278(6) 0.0626(17) Uani 1 1 d . . .
H16 H 0.4176 -0.5860 0.2839 0.075 Uiso 1 1 calc R . .
C17 C 0.4416(5) -0.4776(4) 0.2360(5) 0.0499(13) Uani 1 1 d . . .
H17 H 0.4968 -0.4308 0.2980 0.060 Uiso 1 1 calc R . .
C18 C 0.6009(4) -0.2921(4) 0.2344(4) 0.0510(13) Uani 1 1 d . . .
C19 C 0.6558(5) -0.3582(6) 0.2245(6) 0.076(2) Uani 1 1 d . . .
H19 H 0.6186 -0.4262 0.1902 0.091 Uiso 1 1 calc R . .
C20 C 0.7671(6) -0.3248(9) 0.2650(8) 0.122(4) Uani 1 1 d . . .
H20 H 0.8035 -0.3694 0.2552 0.147 Uiso 1 1 calc R . .
C21 C 0.8217(7) -0.2222(9) 0.3208(8) 0.133(5) Uani 1 1 d . . .
H21 H 0.8952 -0.1984 0.3482 0.159 Uiso 1 1 calc R . .
C22 C 0.7678(7) -0.1560(7) 0.3358(6) 0.097(3) Uani 1 1 d . . .
H22 H 0.8054 -0.0884 0.3745 0.117 Uiso 1 1 calc R . .
C23 C 0.6587(6) -0.1895(5) 0.2938(4) 0.074(2) Uani 1 1 d . . .
H23 H 0.6229 -0.1446 0.3043 0.088 Uiso 1 1 calc R . .
C24 C 0.6515(3) -0.1487(3) -0.1916(3) 0.0269(8) Uani 1 1 d . . .
H24A H 0.6115 -0.2010 -0.2587 0.032 Uiso 1 1 calc R . .
H24B H 0.7179 -0.1603 -0.1555 0.032 Uiso 1 1 calc R . .
C25 C 0.6749(3) -0.0494(3) -0.1979(3) 0.0269(8) Uani 1 1 d . . .
C26 C 0.7762(3) 0.1185(3) -0.1179(3) 0.0302(9) Uani 1 1 d . . .
H26 H 0.8334 0.1714 -0.0623 0.036 Uiso 1 1 calc R . .
C27 C 0.7114(4) 0.1370(4) -0.1991(4) 0.0385(10) Uani 1 1 d . . .
H27 H 0.7249 0.2011 -0.1976 0.046 Uiso 1 1 calc R . .
C28 C 0.6271(4) 0.0596(4) -0.2819(4) 0.0418(11) Uani 1 1 d . . .
H28 H 0.5829 0.0707 -0.3374 0.050 Uiso 1 1 calc R . .
C29 C 0.6086(3) -0.0347(4) -0.2819(3) 0.0374(10) Uani 1 1 d . . .
H29 H 0.5521 -0.0880 -0.3377 0.045 Uiso 1 1 calc R . .
C51 C 1.2083(3) 0.5117(3) 0.3757(3) 0.0265(8) Uani 1 1 d . . .
C52 C 1.1874(3) 0.4199(3) 0.2972(3) 0.0308(9) Uani 1 1 d . . .
H52 H 1.1922 0.4141 0.2401 0.037 Uiso 1 1 calc R . .
C53 C 1.1585(3) 0.3403(3) 0.3223(4) 0.0379(10) Uani 1 1 d . . .
H53 H 1.1413 0.2731 0.2843 0.045 Uiso 1 1 calc R . .
C54 C 1.1600(4) 0.3789(3) 0.4139(4) 0.0409(11) Uani 1 1 d . . .
H54 H 1.1435 0.3418 0.4465 0.049 Uiso 1 1 calc R . .
C55 C 1.1911(3) 0.4848(3) 0.4481(3) 0.0332(9) Uani 1 1 d . . .
H55 H 1.1988 0.5289 0.5071 0.040 Uiso 1 1 calc R . .
C56 C 0.9052(3) 0.3217(3) 0.2260(4) 0.0355(10) Uani 1 1 d . . .
C57 C 0.9159(4) 0.3930(3) 0.3146(4) 0.0496(14) Uani 1 1 d . . .
H57 H 0.9064 0.3791 0.3638 0.060 Uiso 1 1 calc R . .
C58 C 0.9435(4) 0.4881(4) 0.3133(6) 0.068(2) Uani 1 1 d . . .
H58 H 0.9560 0.5482 0.3622 0.081 Uiso 1 1 calc R . .
C59 C 0.9489(4) 0.4767(4) 0.2270(6) 0.065(2) Uani 1 1 d . . .
H59 H 0.9647 0.5282 0.2080 0.079 Uiso 1 1 calc R . .
C60 C 0.9265(3) 0.3737(4) 0.1719(4) 0.0489(13) Uani 1 1 d . . .
H60 H 0.9259 0.3460 0.1118 0.059 Uiso 1 1 calc R . .
C61 C 0.8782(3) 0.2130(3) 0.1945(3) 0.0285(9) Uani 1 1 d . . .
C62 C 1.3921(3) 0.6682(3) 0.4287(3) 0.0292(8) Uani 1 1 d . . .
C63 C 1.4552(3) 0.6231(3) 0.4832(4) 0.0368(10) Uani 1 1 d . . .
H63 H 1.4238 0.5701 0.4928 0.044 Uiso 1 1 calc R . .
C64 C 1.5652(4) 0.6562(4) 0.5238(4) 0.0446(12) Uani 1 1 d . . .
H64 H 1.6072 0.6255 0.5603 0.054 Uiso 1 1 calc R . .
C65 C 1.6124(4) 0.7349(4) 0.5099(4) 0.0454(12) Uani 1 1 d . . .
H65 H 1.6860 0.7569 0.5369 0.055 Uiso 1 1 calc R . .
C66 C 1.5497(4) 0.7811(4) 0.4556(4) 0.0442(11) Uani 1 1 d . . .
H66 H 1.5814 0.8342 0.4464 0.053 Uiso 1 1 calc R . .
C67 C 1.4404(4) 0.7482(3) 0.4152(3) 0.0373(10) Uani 1 1 d . . .
H67 H 1.3986 0.7793 0.3789 0.045 Uiso 1 1 calc R . .
C68 C 1.1816(3) 0.6445(3) 0.2690(3) 0.0294(9) Uani 1 1 d . . .
C69 C 1.1119(3) 0.7002(3) 0.2561(3) 0.0345(9) Uani 1 1 d . . .
H69 H 1.1066 0.7374 0.3104 0.041 Uiso 1 1 calc R . .
C70 C 1.0508(4) 0.7004(4) 0.1628(4) 0.0436(11) Uani 1 1 d . . .
H70 H 1.0039 0.7371 0.1545 0.052 Uiso 1 1 calc R . .
C71 C 1.0588(4) 0.6463(4) 0.0815(4) 0.0472(13) Uani 1 1 d . . .
H71 H 1.0167 0.6459 0.0187 0.057 Uiso 1 1 calc R . .
C72 C 1.1294(4) 0.5927(4) 0.0938(3) 0.0428(11) Uani 1 1 d . . .
H72 H 1.1354 0.5571 0.0394 0.051 Uiso 1 1 calc R . .
C73 C 1.1913(4) 0.5918(3) 0.1871(3) 0.0359(10) Uani 1 1 d . . .
H73 H 1.2393 0.5562 0.1952 0.043 Uiso 1 1 calc R . .
C74 C 0.8497(3) 0.0714(3) 0.2411(3) 0.0284(8) Uani 1 1 d . . .
H74A H 0.7960 0.0336 0.1711 0.034 Uiso 1 1 calc R . .
H74B H 0.8194 0.0590 0.2814 0.034 Uiso 1 1 calc R . .
C75 C 0.9454(3) 0.0358(3) 0.2640(3) 0.0314(9) Uani 1 1 d . . .
C76 C 1.0635(4) -0.0122(4) 0.2166(3) 0.0397(11) Uani 1 1 d . . .
H76 H 1.0852 -0.0262 0.1690 0.048 Uiso 1 1 calc R . .
C77 C 1.1241(5) -0.0195(5) 0.3057(4) 0.0542(14) Uani 1 1 d . . .
H77 H 1.1850 -0.0380 0.3181 0.065 Uiso 1 1 calc R . .
C78 C 1.0917(5) 0.0013(6) 0.3757(4) 0.0687(19) Uani 1 1 d . . .
H78 H 1.1294 -0.0049 0.4361 0.082 Uiso 1 1 calc R . .
C79 C 1.0033(5) 0.0314(5) 0.3560(4) 0.0539(14) Uani 1 1 d . . .
H79 H 0.9826 0.0487 0.4041 0.065 Uiso 1 1 calc R . .
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'
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'
Fe Fe 0.3463 0.8444 '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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O2 94.62(10) . . ?
O1 Cd1 N22 86.34(10) . . ?
O2 Cd1 N22 86.79(11) . . ?
O1 Cd1 N12 86.24(10) . . ?
O2 Cd1 N12 81.71(10) . . ?
N22 Cd1 N12 165.76(11) . . ?
O1 Cd1 Br1 94.90(7) . . ?
O2 Cd1 Br1 170.48(7) . . ?
N22 Cd1 Br1 93.82(8) . . ?
N12 Cd1 Br1 98.91(8) . . ?
O1 Cd1 Br1 179.49(8) . 2_755 ?
O2 Cd1 Br1 84.87(7) . 2_755 ?
N22 Cd1 Br1 93.60(8) . 2_755 ?
N12 Cd1 Br1 93.71(8) . 2_755 ?
Br1 Cd1 Br1 85.612(14) . 2_755 ?
Br3 Cd2 Br4 107.76(2) . . ?
Br3 Cd2 Br2 119.77(2) . . ?
Br4 Cd2 Br2 111.66(2) . . ?
Br3 Cd2 P2 100.90(3) . . ?
Br4 Cd2 P2 112.42(3) . . ?
Br2 Cd2 P2 103.82(3) . . ?
Cd1 Br1 Cd1 94.388(14) . 2_755 ?
C5 Fe1 C7 126.00(18) . . ?
C5 Fe1 C6 165.43(17) . . ?
C7 Fe1 C6 41.29(17) . . ?
C5 Fe1 C1 41.10(17) . . ?
C7 Fe1 C1 164.41(17) . . ?
C6 Fe1 C1 152.82(17) . . ?
C5 Fe1 C8 105.96(18) . . ?
C7 Fe1 C8 40.54(17) . . ?
C6 Fe1 C8 68.62(17) . . ?
C1 Fe1 C8 126.79(17) . . ?
C5 Fe1 C2 68.81(18) . . ?
C7 Fe1 C2 152.72(17) . . ?
C6 Fe1 C2 119.50(16) . . ?
C1 Fe1 C2 41.09(16) . . ?
C8 Fe1 C2 166.24(18) . . ?
C5 Fe1 C3 68.36(18) . . ?
C7 Fe1 C3 118.18(18) . . ?
C6 Fe1 C3 109.32(17) . . ?
C1 Fe1 C3 68.80(17) . . ?
C8 Fe1 C3 150.7(2) . . ?
C2 Fe1 C3 40.69(19) . . ?
C5 Fe1 C10 151.01(17) . . ?
C7 Fe1 C10 69.28(18) . . ?
C6 Fe1 C10 41.18(16) . . ?
C1 Fe1 C10 118.12(17) . . ?
C8 Fe1 C10 68.54(19) . . ?
C2 Fe1 C10 109.46(18) . . ?
C3 Fe1 C10 130.29(18) . . ?
C5 Fe1 C4 40.66(18) . . ?
C7 Fe1 C4 106.88(19) . . ?
C6 Fe1 C4 128.43(17) . . ?
C1 Fe1 C4 68.72(18) . . ?
C8 Fe1 C4 116.7(2) . . ?
C2 Fe1 C4 68.3(2) . . ?
C3 Fe1 C4 40.3(2) . . ?
C10 Fe1 C4 167.69(18) . . ?
C5 Fe1 C9 116.90(18) . . ?
C7 Fe1 C9 68.19(18) . . ?
C6 Fe1 C9 68.34(16) . . ?
C1 Fe1 C9 107.72(18) . . ?
C8 Fe1 C9 40.28(19) . . ?
C2 Fe1 C9 129.6(2) . . ?
C3 Fe1 C9 168.3(2) . . ?
C10 Fe1 C9 40.53(17) . . ?
C4 Fe1 C9 150.1(2) . . ?
C56 Fe2 C55 146.70(19) . . ?
C56 Fe2 C60 40.53(19) . . ?
C55 Fe2 C60 172.17(18) . . ?
C56 Fe2 C52 130.06(18) . . ?
C55 Fe2 C52 69.00(17) . . ?
C60 Fe2 C52 108.5(2) . . ?
C56 Fe2 C51 170.36(18) . . ?
C55 Fe2 C51 41.23(16) . . ?
C60 Fe2 C51 132.10(19) . . ?
C52 Fe2 C51 41.44(16) . . ?
C56 Fe2 C54 114.04(18) . . ?
C55 Fe2 C54 40.86(18) . . ?
C60 Fe2 C54 146.0(2) . . ?
C52 Fe2 C54 68.44(19) . . ?
C51 Fe2 C54 69.17(17) . . ?
C56 Fe2 C53 107.27(17) . . ?
C55 Fe2 C53 68.29(18) . . ?
C60 Fe2 C53 115.0(2) . . ?
C52 Fe2 C53 40.44(18) . . ?
C51 Fe2 C53 68.87(17) . . ?
C54 Fe2 C53 40.3(2) . . ?
C56 Fe2 C57 41.14(19) . . ?
C55 Fe2 C57 115.3(2) . . ?
C60 Fe2 C57 68.6(2) . . ?
C52 Fe2 C57 169.25(18) . . ?
C51 Fe2 C57 147.94(18) . . ?
C54 Fe2 C57 107.8(2) . . ?
C53 Fe2 C57 130.4(2) . . ?
C56 Fe2 C59 67.77(19) . . ?
C55 Fe2 C59 133.2(2) . . ?
C60 Fe2 C59 40.8(2) . . ?
C52 Fe2 C59 117.8(3) . . ?
C51 Fe2 C59 110.61(19) . . ?
C54 Fe2 C59 170.9(3) . . ?
C53 Fe2 C59 148.7(3) . . ?
C57 Fe2 C59 67.2(3) . . ?
C56 Fe2 C58 68.18(19) . . ?
C55 Fe2 C58 110.1(2) . . ?
C60 Fe2 C58 68.1(3) . . ?
C52 Fe2 C58 149.4(2) . . ?
C51 Fe2 C58 117.09(19) . . ?
C54 Fe2 C58 132.0(3) . . ?
C53 Fe2 C58 169.7(3) . . ?
C57 Fe2 C58 40.2(2) . . ?
C59 Fe2 C58 39.5(3) . . ?
C1 P1 C18 99.3(2) . . ?
C1 P1 C12 101.0(2) . . ?
C18 P1 C12 103.4(2) . . ?
C51 P2 C68 108.23(19) . . ?
C51 P2 C62 105.29(19) . . ?
C68 P2 C62 107.53(19) . . ?
C51 P2 Cd2 117.26(14) . . ?
C68 P2 Cd2 113.02(15) . . ?
C62 P2 Cd2 104.75(14) . . ?
C11 O1 Cd1 136.1(3) . . ?
C61 O2 Cd1 137.6(3) . . ?
C11 N11 C24 123.1(3) . . ?
C11 N11 H1N 109.1 . . ?
C24 N11 H1N 127.8 . . ?
C26 N12 C25 117.5(3) . . ?
C26 N12 Cd1 117.1(3) . . ?
C25 N12 Cd1 125.5(3) . . ?
C61 N21 C74 124.1(3) . . ?
C61 N21 H2N 121.3 . . ?
C74 N21 H2N 114.5 . . ?
C76 N22 C75 117.8(4) . . ?
C76 N22 Cd1 116.9(3) . . ?
C75 N22 Cd1 125.3(3) . . ?
C5 C1 C2 107.3(4) . . ?
C5 C1 P1 123.6(3) . . ?
C2 C1 P1 129.1(3) . . ?
C5 C1 Fe1 69.2(2) . . ?
C2 C1 Fe1 69.8(2) . . ?
P1 C1 Fe1 124.1(2) . . ?
C3 C2 C1 107.8(4) . . ?
C3 C2 Fe1 69.7(3) . . ?
C1 C2 Fe1 69.1(2) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 126.6 . . ?
C4 C3 C2 108.4(4) . . ?
C4 C3 Fe1 69.9(3) . . ?
C2 C3 Fe1 69.6(2) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.3 . . ?
C3 C4 C5 108.3(4) . . ?
C3 C4 Fe1 69.8(3) . . ?
C5 C4 Fe1 68.9(2) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 127.0 . . ?
C4 C5 C1 108.3(4) . . ?
C4 C5 Fe1 70.4(2) . . ?
C1 C5 Fe1 69.7(2) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 125.6 . . ?
C7 C6 C10 107.9(3) . . ?
C7 C6 C11 128.0(4) . . ?
C10 C6 C11 124.0(4) . . ?
C7 C6 Fe1 69.3(2) . . ?
C10 C6 Fe1 70.0(2) . . ?
C11 C6 Fe1 129.6(3) . . ?
C8 C7 C6 107.7(4) . . ?
C8 C7 Fe1 70.1(2) . . ?
C6 C7 Fe1 69.4(2) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
Fe1 C7 H7 125.9 . . ?
C7 C8 C9 108.6(4) . . ?
C7 C8 Fe1 69.3(2) . . ?
C9 C8 Fe1 70.5(3) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 C10 108.7(4) . . ?
C8 C9 Fe1 69.2(3) . . ?
C10 C9 Fe1 69.3(2) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
Fe1 C9 H9 127.4 . . ?
C9 C10 C6 107.1(4) . . ?
C9 C10 Fe1 70.1(2) . . ?
C6 C10 Fe1 68.8(2) . . ?
C9 C10 H10 126.5 . . ?
C6 C10 H10 126.5 . . ?
Fe1 C10 H10 126.1 . . ?
O1 C11 N11 122.4(4) . . ?
O1 C11 C6 120.9(4) . . ?
N11 C11 C6 116.7(3) . . ?
C17 C12 C13 118.2(5) . . ?
C17 C12 P1 120.9(4) . . ?
C13 C12 P1 120.2(4) . . ?
C14 C13 C12 119.7(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.7(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 119.9(6) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 121.1(6) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C19 C18 C23 119.1(6) . . ?
C19 C18 P1 125.0(5) . . ?
C23 C18 P1 115.7(5) . . ?
C18 C19 C20 121.3(7) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 118.0(10) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C22 C21 C20 121.0(8) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 120.2(8) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.2(8) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
N11 C24 C25 110.5(3) . . ?
N11 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
N11 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N12 C25 C29 121.7(4) . . ?
N12 C25 C24 117.2(3) . . ?
C29 C25 C24 120.9(4) . . ?
N12 C26 C27 122.8(4) . . ?
N12 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C28 C27 C26 119.3(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C25 119.5(4) . . ?
C28 C29 H29 120.2 . . ?
C25 C29 H29 120.2 . . ?
C55 C51 C52 106.6(4) . . ?
C55 C51 P2 122.8(3) . . ?
C52 C51 P2 130.5(3) . . ?
C55 C51 Fe2 69.3(2) . . ?
C52 C51 Fe2 69.2(2) . . ?
P2 C51 Fe2 127.4(2) . . ?
C53 C52 C51 108.0(4) . . ?
C53 C52 Fe2 70.0(2) . . ?
C51 C52 Fe2 69.4(2) . . ?
C53 C52 H52 126.0 . . ?
C51 C52 H52 126.0 . . ?
Fe2 C52 H52 126.3 . . ?
C54 C53 C52 109.1(4) . . ?
C54 C53 Fe2 69.8(3) . . ?
C52 C53 Fe2 69.6(2) . . ?
C54 C53 H53 125.5 . . ?
C52 C53 H53 125.5 . . ?
Fe2 C53 H53 126.7 . . ?
C53 C54 C55 108.0(4) . . ?
C53 C54 Fe2 69.9(3) . . ?
C55 C54 Fe2 69.4(2) . . ?
C53 C54 H54 126.0 . . ?
C55 C54 H54 126.0 . . ?
Fe2 C54 H54 126.3 . . ?
C54 C55 C51 108.2(4) . . ?
C54 C55 Fe2 69.7(3) . . ?
C51 C55 Fe2 69.5(2) . . ?
C54 C55 H55 125.9 . . ?
C51 C55 H55 125.9 . . ?
Fe2 C55 H55 126.5 . . ?
C60 C56 C57 108.1(4) . . ?
C60 C56 C61 124.2(5) . . ?
C57 C56 C61 127.7(5) . . ?
C60 C56 Fe2 70.0(3) . . ?
C57 C56 Fe2 70.0(2) . . ?
C61 C56 Fe2 125.1(3) . . ?
C58 C57 C56 107.4(6) . . ?
C58 C57 Fe2 70.2(3) . . ?
C56 C57 Fe2 68.9(3) . . ?
C58 C57 H57 126.3 . . ?
C56 C57 H57 126.3 . . ?
Fe2 C57 H57 126.1 . . ?
C59 C58 C57 108.5(5) . . ?
C59 C58 Fe2 70.2(3) . . ?
C57 C58 Fe2 69.5(3) . . ?
C59 C58 H58 125.8 . . ?
C57 C58 H58 125.8 . . ?
Fe2 C58 H58 126.1 . . ?
C58 C59 C60 109.1(5) . . ?
C58 C59 Fe2 70.3(3) . . ?
C60 C59 Fe2 69.0(3) . . ?
C58 C59 H59 125.4 . . ?
C60 C59 H59 125.4 . . ?
Fe2 C59 H59 126.8 . . ?
C56 C60 C59 106.9(6) . . ?
C56 C60 Fe2 69.5(3) . . ?
C59 C60 Fe2 70.2(3) . . ?
C56 C60 H60 126.6 . . ?
C59 C60 H60 126.6 . . ?
Fe2 C60 H60 125.4 . . ?
O2 C61 N21 122.4(4) . . ?
O2 C61 C56 120.5(4) . . ?
N21 C61 C56 117.1(4) . . ?
C63 C62 C67 119.3(4) . . ?
C63 C62 P2 121.2(3) . . ?
C67 C62 P2 118.9(3) . . ?
C62 C63 C64 120.4(4) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C65 C64 C63 120.1(4) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 119.9(4) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.1(4) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C62 120.2(4) . . ?
C66 C67 H67 119.9 . . ?
C62 C67 H67 119.9 . . ?
C69 C68 C73 119.1(4) . . ?
C69 C68 P2 117.9(3) . . ?
C73 C68 P2 122.9(3) . . ?
C70 C69 C68 120.2(4) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C71 120.5(5) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 H70 119.7 . . ?
C72 C71 C70 119.9(4) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C71 C72 C73 120.3(5) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C72 C73 C68 120.0(5) . . ?
C72 C73 H73 120.0 . . ?
C68 C73 H73 120.0 . . ?
N21 C74 C75 112.0(3) . . ?
N21 C74 H74A 109.2 . . ?
C75 C74 H74A 109.2 . . ?
N21 C74 H74B 109.2 . . ?
C75 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
N22 C75 C79 121.5(4) . . ?
N22 C75 C74 117.7(4) . . ?
C79 C75 C74 120.8(4) . . ?
N22 C76 C77 124.0(4) . . ?
N22 C76 H76 118.0 . . ?
C77 C76 H76 118.0 . . ?
C76 C77 C78 117.8(5) . . ?
C76 C77 H77 121.1 . . ?
C78 C77 H77 121.1 . . ?
C77 C78 C79 119.5(5) . . ?
C77 C78 H78 120.3 . . ?
C79 C78 H78 120.3 . . ?
C78 C79 C75 119.4(5) . . ?
C78 C79 H79 120.3 . . ?
C75 C79 H79 120.3 . . ?
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
Cd1 O1 2.324(3) . ?
Cd1 O2 2.328(3) . ?
Cd1 N22 2.358(3) . ?
Cd1 N12 2.385(3) . ?
Cd1 Br1 2.7510(5) . ?
Cd1 Br1 2.7794(4) 2_755 ?
Cd2 Br3 2.5638(6) . ?
Cd2 Br4 2.5685(6) . ?
Cd2 Br2 2.5688(7) . ?
Cd2 P2 2.5894(11) . ?
Br1 Cd1 2.7794(4) 2_755 ?
Fe1 C5 2.025(4) . ?
Fe1 C7 2.029(4) . ?
Fe1 C6 2.029(4) . ?
Fe1 C1 2.031(4) . ?
Fe1 C8 2.039(4) . ?
Fe1 C2 2.041(4) . ?
Fe1 C3 2.044(4) . ?
Fe1 C10 2.044(4) . ?
Fe1 C4 2.045(4) . ?
Fe1 C9 2.055(4) . ?
Fe2 C56 2.031(4) . ?
Fe2 C55 2.038(4) . ?
Fe2 C60 2.038(5) . ?
Fe2 C52 2.038(4) . ?
Fe2 C51 2.040(4) . ?
Fe2 C54 2.042(5) . ?
Fe2 C53 2.043(4) . ?
Fe2 C57 2.045(5) . ?
Fe2 C59 2.053(5) . ?
Fe2 C58 2.054(5) . ?
P1 C1 1.815(4) . ?
P1 C18 1.831(6) . ?
P1 C12 1.832(5) . ?
P2 C51 1.796(4) . ?
P2 C68 1.816(4) . ?
P2 C62 1.821(4) . ?
O1 C11 1.243(5) . ?
O2 C61 1.253(5) . ?
N11 C11 1.335(5) . ?
N11 C24 1.462(5) . ?
N11 H1N 0.9206 . ?
N12 C26 1.355(5) . ?
N12 C25 1.363(5) . ?
N21 C61 1.334(5) . ?
N21 C74 1.444(5) . ?
N21 H2N 0.8727 . ?
N22 C76 1.335(6) . ?
N22 C75 1.344(5) . ?
C1 C5 1.424(6) . ?
C1 C2 1.429(6) . ?
C2 C3 1.420(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.414(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.431(6) . ?
C6 C10 1.433(6) . ?
C6 C11 1.483(5) . ?
C7 C8 1.409(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.410(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.420(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C17 1.384(7) . ?
C12 C13 1.409(7) . ?
C13 C14 1.390(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.376(9) . ?
C18 C23 1.416(8) . ?
C19 C20 1.407(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.373(11) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.498(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C29 1.390(6) . ?
C26 C27 1.381(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C51 C55 1.436(6) . ?
C51 C52 1.443(6) . ?
C52 C53 1.410(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.407(7) . ?
C53 H53 0.9300 . ?
C54 C55 1.424(6) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C60 1.409(7) . ?
C56 C57 1.432(7) . ?
C56 C61 1.469(6) . ?
C57 C58 1.410(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.387(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.425(8) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C62 C63 1.381(6) . ?
C62 C67 1.402(6) . ?
C63 C64 1.389(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.382(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.389(7) . ?
C65 H65 0.9300 . ?
C66 C67 1.380(6) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C69 1.395(6) . ?
C68 C73 1.400(6) . ?
C69 C70 1.381(6) . ?
C69 H69 0.9300 . ?
C70 C71 1.384(8) . ?
C70 H70 0.9300 . ?
C71 C72 1.381(8) . ?
C71 H71 0.9300 . ?
C72 C73 1.387(6) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 C75 1.509(6) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C79 1.383(7) . ?
C76 C77 1.373(7) . ?
C76 H76 0.9300 . ?
C77 C78 1.373(8) . ?
C77 H77 0.9300 . ?
C78 C79 1.373(8) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
