#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/11/7011190.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_7011190
loop_
_publ_author_name
'André-Bentabet, Emmanuelle'
'Broussier, Roland'
'Amardeil, Régine'
'Hierso, Jean-Cyrille'
'Richard, Philippe'
'Fasseur, Dominique'
'Gautheron, Bernard'
'Meunier, Philippe'
_publ_section_title
;
 Different coordination modes of a 1,1',2,2'-ferrocenyltetraphosphine:
 bi- and tri-dentate behaviour with group 6 and 7 transition metals
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2322
_journal_paper_doi               10.1039/b108833p
_journal_year                    2002
_chemical_formula_sum            'C77 H79 Fe Mn O P4'
_chemical_formula_weight         1255.07
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.390(3)
_cell_length_b                   24.300(8)
_cell_length_c                   24.760(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      10.7
_cell_volume                     6680(5)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        XCAD4
_computing_molecular_graphics    ORTEP3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.1889
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9146
_diffrn_reflns_theta_full        22.78
_diffrn_reflns_theta_max         22.78
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         8664
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.2058
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.265
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0929P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1979
_reflns_number_gt                4126
_reflns_number_total             8664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108833p.txt
_cod_data_source_block           brou3
_cod_original_cell_volume        6680(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7011190
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
Fe Fe 0.61288(9) 0.77879(4) 0.50097(4) 0.0393(3) Uani 1 1 d . . .
Mn Mn 0.56533(11) 0.69034(6) 0.34174(5) 0.0577(4) Uani 1 1 d . . .
O O 0.3527(5) 0.6575(3) 0.3812(2) 0.0751(19) Uani 1 1 d . . .
C77 C 0.4407(8) 0.6703(3) 0.3689(3) 0.054(2) Uani 1 1 d . . .
P1 P 0.52710(19) 0.63424(9) 0.50908(9) 0.0478(6) Uani 1 1 d . . .
P2 P 0.70904(18) 0.67946(9) 0.41934(9) 0.0479(6) Uani 1 1 d . . .
P3 P 0.51661(18) 0.77814(10) 0.35366(8) 0.0497(6) Uani 1 1 d . . .
P4 P 0.7207(2) 0.88953(9) 0.43117(9) 0.0538(6) Uani 1 1 d . . .
C1 C 0.7554(7) 0.7601(3) 0.5696(3) 0.042(2) Uani 1 1 d . . .
C2 C 0.6512(6) 0.7283(3) 0.5694(3) 0.043(2) Uani 1 1 d . . .
H2 H 0.6093 0.7282 0.5976 0.056 Uiso 1 1 calc R . .
C3 C 0.6197(6) 0.6962(3) 0.5200(3) 0.0408(19) Uani 1 1 d . . .
C4 C 0.7047(6) 0.7104(3) 0.4865(3) 0.0418(19) Uani 1 1 d . . .
C5 C 0.7855(6) 0.7492(3) 0.5184(3) 0.0419(19) Uani 1 1 d . . .
H5 H 0.8498 0.7653 0.5068 0.054 Uiso 1 1 calc R . .
C6 C 0.8316(8) 0.7900(4) 0.6191(3) 0.058(2) Uani 1 1 d . . .
C7 C 0.8516(10) 0.7522(5) 0.6685(4) 0.110(4) Uani 1 1 d . . .
H7A H 0.8897 0.7190 0.6602 0.143 Uiso 1 1 calc R . .
H7B H 0.7755 0.7434 0.6770 0.143 Uiso 1 1 calc R . .
H7C H 0.9023 0.7701 0.6997 0.143 Uiso 1 1 calc R . .
C8 C 0.9541(10) 0.8034(5) 0.6100(4) 0.119(4) Uani 1 1 d . . .
H8A H 0.9463 0.8275 0.5787 0.155 Uiso 1 1 calc R . .
H8B H 0.9936 0.7701 0.6031 0.155 Uiso 1 1 calc R . .
H8C H 1.0008 0.8212 0.6423 0.155 Uiso 1 1 calc R . .
C9 C 0.7721(11) 0.8416(5) 0.6336(5) 0.152(6) Uani 1 1 d . . .
H9A H 0.7585 0.8664 0.6027 0.197 Uiso 1 1 calc R . .
H9B H 0.8234 0.8589 0.6651 0.197 Uiso 1 1 calc R . .
H9C H 0.6965 0.8324 0.6423 0.197 Uiso 1 1 calc R . .
C10 C 0.4050(7) 0.6471(3) 0.5450(4) 0.050(2) Uani 1 1 d . . .
C11 C 0.2899(8) 0.6498(4) 0.5131(4) 0.068(3) Uani 1 1 d . . .
H11 H 0.2782 0.6477 0.4748 0.088 Uiso 1 1 calc R . .
C12 C 0.1901(8) 0.6554(4) 0.5365(5) 0.085(3) Uani 1 1 d . . .
H12 H 0.1125 0.6567 0.5144 0.111 Uiso 1 1 calc R . .
C13 C 0.2094(11) 0.6590(4) 0.5929(6) 0.085(3) Uani 1 1 d . . .
H13 H 0.1438 0.6631 0.6091 0.111 Uiso 1 1 calc R . .
C14 C 0.3222(10) 0.6566(4) 0.6259(4) 0.079(3) Uani 1 1 d . . .
H14 H 0.3335 0.6588 0.6642 0.103 Uiso 1 1 calc R . .
C15 C 0.4184(8) 0.6510(4) 0.6018(4) 0.062(2) Uani 1 1 d . . .
H15 H 0.4955 0.6496 0.6243 0.080 Uiso 1 1 calc R . .
C16 C 0.6205(8) 0.5886(3) 0.5604(3) 0.054(2) Uani 1 1 d . . .
C17 C 0.7310(8) 0.6004(4) 0.5943(4) 0.070(3) Uani 1 1 d . . .
H17 H 0.7630 0.6357 0.5949 0.091 Uiso 1 1 calc R . .
C18 C 0.7939(10) 0.5597(5) 0.6274(4) 0.094(4) Uani 1 1 d . . .
H18 H 0.8679 0.5682 0.6505 0.122 Uiso 1 1 calc R . .
C19 C 0.7501(14) 0.5065(6) 0.6271(6) 0.113(5) Uani 1 1 d . . .
H19 H 0.7951 0.4790 0.6483 0.147 Uiso 1 1 calc R . .
C20 C 0.6420(13) 0.4959(5) 0.5957(6) 0.109(4) Uani 1 1 d . . .
H20 H 0.6089 0.4610 0.5966 0.142 Uiso 1 1 calc R . .
C21 C 0.5786(9) 0.5352(4) 0.5624(4) 0.084(3) Uani 1 1 d . . .
H21 H 0.5042 0.5259 0.5401 0.109 Uiso 1 1 calc R . .
C22 C 0.8571(7) 0.7014(4) 0.4095(3) 0.050(2) Uani 1 1 d . . .
C23 C 0.8885(7) 0.7564(4) 0.4097(3) 0.056(2) Uani 1 1 d . . .
H23 H 0.8361 0.7826 0.4184 0.073 Uiso 1 1 calc R . .
C24 C 0.9957(9) 0.7738(4) 0.3973(4) 0.075(3) Uani 1 1 d . . .
H24 H 1.0141 0.8111 0.3973 0.098 Uiso 1 1 calc R . .
C25 C 1.0743(9) 0.7354(5) 0.3851(4) 0.080(3) Uani 1 1 d . . .
H25 H 1.1471 0.7469 0.3778 0.104 Uiso 1 1 calc R . .
C26 C 1.0477(8) 0.6807(5) 0.3833(4) 0.081(3) Uani 1 1 d . . .
H26 H 1.1005 0.6552 0.3738 0.105 Uiso 1 1 calc R . .
C27 C 0.9402(7) 0.6634(4) 0.3962(3) 0.067(3) Uani 1 1 d . . .
H27 H 0.9229 0.6260 0.3959 0.087 Uiso 1 1 calc R . .
C28 C 0.7490(8) 0.6083(3) 0.4449(4) 0.056(2) Uani 1 1 d . . .
C29 C 0.6849(9) 0.5630(5) 0.4203(4) 0.080(3) Uani 1 1 d . . .
H29 H 0.6180 0.5677 0.3912 0.104 Uiso 1 1 calc R . .
C30 C 0.7217(14) 0.5101(5) 0.4395(7) 0.113(5) Uani 1 1 d . . .
H30 H 0.6790 0.4794 0.4234 0.146 Uiso 1 1 calc R . .
C31 C 0.8207(13) 0.5038(6) 0.4821(7) 0.107(5) Uani 1 1 d . . .
H31 H 0.8467 0.4687 0.4940 0.139 Uiso 1 1 calc R . .
C32 C 0.8810(10) 0.5484(5) 0.5068(5) 0.094(3) Uani 1 1 d . . .
H32 H 0.9461 0.5437 0.5368 0.122 Uiso 1 1 calc R . .
C33 C 0.8467(8) 0.6005(4) 0.4880(4) 0.065(3) Uani 1 1 d . . .
H33 H 0.8902 0.6307 0.5048 0.084 Uiso 1 1 calc R . .
C34 C 0.4589(7) 0.8249(3) 0.5032(3) 0.043(2) Uani 1 1 d . . .
C35 C 0.4435(6) 0.7922(3) 0.4551(3) 0.0367(18) Uani 1 1 d . . .
H35 H 0.3863 0.7645 0.4453 0.048 Uiso 1 1 calc R . .
C36 C 0.5305(6) 0.8082(3) 0.4232(3) 0.0423(19) Uani 1 1 d . . .
C37 C 0.6046(6) 0.8503(3) 0.4547(3) 0.043(2) Uani 1 1 d . . .
C38 C 0.5604(7) 0.8596(3) 0.5039(3) 0.044(2) Uani 1 1 d . . .
H38 H 0.5928 0.8844 0.5318 0.057 Uiso 1 1 calc R . .
C39 C 0.3704(7) 0.8319(3) 0.5413(3) 0.052(2) Uani 1 1 d . . .
C40 C 0.2696(10) 0.7924(6) 0.5267(6) 0.165(7) Uani 1 1 d . . .
H40A H 0.2312 0.7964 0.4883 0.214 Uiso 1 1 calc R . .
H40B H 0.2122 0.7996 0.5490 0.214 Uiso 1 1 calc R . .
H40C H 0.2999 0.7556 0.5335 0.214 Uiso 1 1 calc R . .
C41 C 0.3229(11) 0.8905(4) 0.5334(5) 0.138(5) Uani 1 1 d . . .
H41A H 0.3889 0.9159 0.5430 0.180 Uiso 1 1 calc R . .
H41B H 0.2674 0.8968 0.5567 0.180 Uiso 1 1 calc R . .
H41C H 0.2824 0.8959 0.4953 0.180 Uiso 1 1 calc R . .
C42 C 0.4288(10) 0.8252(5) 0.6022(4) 0.131(5) Uani 1 1 d . . .
H42A H 0.4950 0.8504 0.6122 0.171 Uiso 1 1 calc R . .
H42B H 0.4577 0.7882 0.6090 0.171 Uiso 1 1 calc R . .
H42C H 0.3707 0.8328 0.6239 0.171 Uiso 1 1 calc R . .
C43 C 0.3543(7) 0.7962(4) 0.3271(3) 0.056(2) Uani 1 1 d . . .
C44 C 0.2982(8) 0.8404(4) 0.3468(4) 0.063(2) Uani 1 1 d . . .
H44 H 0.3392 0.8597 0.3778 0.081 Uiso 1 1 calc R . .
C45 C 0.1835(9) 0.8560(4) 0.3213(4) 0.076(3) Uani 1 1 d . . .
H45 H 0.1478 0.8857 0.3351 0.099 Uiso 1 1 calc R . .
C46 C 0.1212(9) 0.8283(5) 0.2758(5) 0.086(3) Uani 1 1 d . . .
H46 H 0.0437 0.8392 0.2583 0.112 Uiso 1 1 calc R . .
C47 C 0.1736(9) 0.7849(5) 0.2565(4) 0.096(4) Uani 1 1 d . . .
H47 H 0.1313 0.7655 0.2259 0.125 Uiso 1 1 calc R . .
C48 C 0.2915(8) 0.7687(4) 0.2820(4) 0.076(3) Uani 1 1 d . . .
H48 H 0.3266 0.7389 0.2680 0.099 Uiso 1 1 calc R . .
C49 C 0.5781(8) 0.8301(4) 0.3125(3) 0.057(2) Uani 1 1 d . . .
C50 C 0.5087(9) 0.8706(4) 0.2812(4) 0.075(3) Uani 1 1 d . . .
H50 H 0.4294 0.8757 0.2840 0.098 Uiso 1 1 calc R . .
C51 C 0.5570(12) 0.9040(5) 0.2452(4) 0.096(4) Uani 1 1 d . . .
H51 H 0.5093 0.9304 0.2236 0.125 Uiso 1 1 calc R . .
C52 C 0.6740(14) 0.8973(6) 0.2422(5) 0.113(4) Uani 1 1 d . . .
H52 H 0.7065 0.9199 0.2190 0.148 Uiso 1 1 calc R . .
C53 C 0.7438(12) 0.8582(6) 0.2727(5) 0.105(4) Uani 1 1 d . . .
H53 H 0.8238 0.8545 0.2705 0.136 Uiso 1 1 calc R . .
C54 C 0.6965(9) 0.8237(4) 0.3072(4) 0.080(3) Uani 1 1 d . . .
H54 H 0.7442 0.7961 0.3269 0.105 Uiso 1 1 calc R . .
C55 C 0.6298(8) 0.9465(3) 0.3953(3) 0.054(2) Uani 1 1 d . . .
C56 C 0.6830(8) 0.9792(4) 0.3603(4) 0.071(3) Uani 1 1 d . . .
H56 H 0.7619 0.9721 0.3580 0.092 Uiso 1 1 calc R . .
C57 C 0.6209(12) 1.0218(5) 0.3294(4) 0.093(4) Uani 1 1 d . . .
H57 H 0.6572 1.0424 0.3061 0.121 Uiso 1 1 calc R . .
C58 C 0.5059(12) 1.0332(4) 0.3335(4) 0.093(3) Uani 1 1 d . . .
H58 H 0.4640 1.0621 0.3133 0.121 Uiso 1 1 calc R . .
C59 C 0.4522(10) 1.0018(4) 0.3674(4) 0.084(3) Uani 1 1 d . . .
H59 H 0.3735 1.0095 0.3698 0.110 Uiso 1 1 calc R . .
C60 C 0.5145(9) 0.9586(4) 0.3984(4) 0.068(3) Uani 1 1 d . . .
H60 H 0.4772 0.9379 0.4214 0.089 Uiso 1 1 calc R . .
C61 C 0.8006(7) 0.9274(3) 0.4922(3) 0.049(2) Uani 1 1 d . . .
C62 C 0.7536(8) 0.9682(4) 0.5196(4) 0.062(2) Uani 1 1 d . . .
H62 H 0.6714 0.9753 0.5091 0.081 Uiso 1 1 calc R . .
C63 C 0.8220(11) 0.9988(4) 0.5614(4) 0.077(3) Uani 1 1 d . . .
H63 H 0.7869 1.0264 0.5786 0.100 Uiso 1 1 calc R . .
C64 C 0.9420(11) 0.9885(5) 0.5775(5) 0.087(3) Uani 1 1 d . . .
H64 H 0.9894 1.0089 0.6060 0.114 Uiso 1 1 calc R . .
C65 C 0.9927(9) 0.9485(5) 0.5521(5) 0.090(3) Uani 1 1 d . . .
H65 H 1.0749 0.9418 0.5635 0.117 Uiso 1 1 calc R . .
C66 C 0.9238(9) 0.9171(4) 0.5093(4) 0.074(3) Uani 1 1 d . . .
H66 H 0.9597 0.8896 0.4923 0.097 Uiso 1 1 calc R . .
C67 C 0.5503(12) 0.6188(5) 0.2893(5) 0.094(3) Uani 1 1 d . . .
H67 H 0.5206 0.5849 0.2976 0.122 Uiso 1 1 calc R . .
C68 C 0.6722(11) 0.6368(6) 0.3036(4) 0.087(3) Uani 1 1 d . . .
H68 H 0.7363 0.6162 0.3235 0.113 Uiso 1 1 calc R . .
C69 C 0.6813(10) 0.6901(6) 0.2833(4) 0.091(4) Uani 1 1 d . . .
H69 H 0.7510 0.7109 0.2867 0.118 Uiso 1 1 calc R . .
C70 C 0.5615(13) 0.7060(5) 0.2564(4) 0.091(3) Uani 1 1 d . . .
H70 H 0.5393 0.7397 0.2394 0.118 Uiso 1 1 calc R . .
C71 C 0.4838(10) 0.6624(6) 0.2598(4) 0.084(3) Uani 1 1 d . . .
H71 H 0.4012 0.6622 0.2451 0.109 Uiso 1 1 calc R . .
C72 C 0.8513(13) 0.3829(6) 0.7495(6) 0.159(5) Uiso 1 1 d D . .
C73 C 0.9339(16) 0.4314(8) 0.7704(8) 0.222(8) Uiso 1 1 d D . .
C74 C 1.0328(18) 0.4457(9) 0.7418(8) 0.237(9) Uiso 1 1 d D . .
C75 C 1.121(2) 0.4947(9) 0.7454(10) 0.275(11) Uiso 1 1 d D . .
C76 C 1.1930(18) 0.5243(8) 0.7075(9) 0.226(8) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 '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'
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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'
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
C35 Fe C4 119.5(3) . . ?
C35 Fe C5 156.9(3) . . ?
C4 Fe C5 40.9(3) . . ?
C35 Fe C38 67.7(3) . . ?
C4 Fe C38 161.6(3) . . ?
C5 Fe C38 126.9(3) . . ?
C35 Fe C2 123.7(3) . . ?
C4 Fe C2 68.6(3) . . ?
C5 Fe C2 66.4(3) . . ?
C38 Fe C2 123.4(3) . . ?
C35 Fe C3 105.4(3) . . ?
C4 Fe C3 41.5(3) . . ?
C5 Fe C3 67.9(3) . . ?
C38 Fe C3 156.7(3) . . ?
C2 Fe C3 40.6(3) . . ?
C35 Fe C36 41.4(3) . . ?
C4 Fe C36 105.2(3) . . ?
C5 Fe C36 122.1(3) . . ?
C38 Fe C36 68.1(3) . . ?
C2 Fe C36 160.0(3) . . ?
C3 Fe C36 122.4(3) . . ?
C35 Fe C37 68.7(3) . . ?
C4 Fe C37 123.3(3) . . ?
C5 Fe C37 109.5(3) . . ?
C38 Fe C37 40.7(3) . . ?
C2 Fe C37 158.5(3) . . ?
C3 Fe C37 159.8(3) . . ?
C36 Fe C37 40.6(3) . . ?
C35 Fe C34 39.9(3) . . ?
C4 Fe C34 155.1(3) . . ?
C5 Fe C34 162.6(3) . . ?
C38 Fe C34 40.2(3) . . ?
C2 Fe C34 108.8(3) . . ?
C3 Fe C34 120.3(3) . . ?
C36 Fe C34 68.3(3) . . ?
C37 Fe C34 68.3(3) . . ?
C35 Fe C1 160.5(3) . . ?
C4 Fe C1 68.6(3) . . ?
C5 Fe C1 39.5(3) . . ?
C38 Fe C1 110.6(3) . . ?
C2 Fe C1 39.6(3) . . ?
C3 Fe C1 68.0(3) . . ?
C36 Fe C1 157.7(3) . . ?
C37 Fe C1 123.7(3) . . ?
C34 Fe C1 126.1(3) . . ?
C77 Mn C68 125.7(5) . . ?
C77 Mn C71 93.3(4) . . ?
C68 Mn C71 63.8(4) . . ?
C77 Mn C70 125.7(5) . . ?
C68 Mn C70 63.9(4) . . ?
C71 Mn C70 38.1(4) . . ?
C77 Mn C67 92.6(4) . . ?
C68 Mn C67 38.7(4) . . ?
C71 Mn C67 38.2(4) . . ?
C70 Mn C67 64.3(4) . . ?
C77 Mn C69 156.0(4) . . ?
C68 Mn C69 38.0(4) . . ?
C71 Mn C69 64.4(4) . . ?
C70 Mn C69 38.9(4) . . ?
C67 Mn C69 64.7(5) . . ?
C77 Mn P3 88.2(3) . . ?
C68 Mn P3 145.0(4) . . ?
C71 Mn P3 111.0(4) . . ?
C70 Mn P3 90.6(3) . . ?
C67 Mn P3 149.3(4) . . ?
C69 Mn P3 107.3(4) . . ?
C77 Mn P2 97.8(3) . . ?
C68 Mn P2 85.9(3) . . ?
C71 Mn P2 148.4(4) . . ?
C70 Mn P2 135.8(4) . . ?
C67 Mn P2 111.4(4) . . ?
C69 Mn P2 97.7(3) . . ?
P3 Mn P2 98.86(9) . . ?
O C77 Mn 173.2(7) . . ?
C3 P1 C16 99.8(4) . . ?
C3 P1 C10 105.2(3) . . ?
C16 P1 C10 98.8(4) . . ?
C4 P2 C22 102.3(4) . . ?
C4 P2 C28 97.3(4) . . ?
C22 P2 C28 98.7(4) . . ?
C4 P2 Mn 124.4(2) . . ?
C22 P2 Mn 111.6(3) . . ?
C28 P2 Mn 118.4(3) . . ?
C36 P3 C49 106.2(4) . . ?
C36 P3 C43 96.2(4) . . ?
C49 P3 C43 96.4(4) . . ?
C36 P3 Mn 121.9(2) . . ?
C49 P3 Mn 116.1(3) . . ?
C43 P3 Mn 115.6(3) . . ?
C61 P4 C37 105.1(3) . . ?
C61 P4 C55 98.3(4) . . ?
C37 P4 C55 100.2(4) . . ?
C5 C1 C2 105.4(6) . . ?
C5 C1 C6 127.3(7) . . ?
C2 C1 C6 126.2(7) . . ?
C5 C1 Fe 67.4(4) . . ?
C2 C1 Fe 67.9(4) . . ?
C6 C1 Fe 137.9(6) . . ?
C1 C2 C3 110.5(6) . . ?
C1 C2 Fe 72.5(4) . . ?
C3 C2 Fe 69.7(4) . . ?
C2 C3 C4 106.8(6) . . ?
C2 C3 P1 127.2(6) . . ?
C4 C3 P1 123.3(5) . . ?
C2 C3 Fe 69.8(4) . . ?
C4 C3 Fe 68.5(4) . . ?
P1 C3 Fe 141.3(4) . . ?
C5 C4 C3 105.7(6) . . ?
C5 C4 P2 128.9(6) . . ?
C3 C4 P2 125.3(5) . . ?
C5 C4 Fe 69.9(4) . . ?
C3 C4 Fe 70.0(4) . . ?
P2 C4 Fe 127.7(4) . . ?
C1 C5 C4 111.5(7) . . ?
C1 C5 Fe 73.0(4) . . ?
C4 C5 Fe 69.3(4) . . ?
C9 C6 C8 109.9(9) . . ?
C9 C6 C7 108.0(9) . . ?
C8 C6 C7 106.1(8) . . ?
C9 C6 C1 112.6(7) . . ?
C8 C6 C1 111.4(7) . . ?
C7 C6 C1 108.6(7) . . ?
C11 C10 C15 117.1(8) . . ?
C11 C10 P1 117.4(7) . . ?
C15 C10 P1 125.4(7) . . ?
C10 C11 C12 122.0(9) . . ?
C13 C12 C11 118.0(9) . . ?
C14 C13 C12 121.8(9) . . ?
C13 C14 C15 118.9(10) . . ?
C14 C15 C10 122.2(9) . . ?
C17 C16 C21 116.6(8) . . ?
C17 C16 P1 127.2(7) . . ?
C21 C16 P1 116.0(8) . . ?
C16 C17 C18 119.7(10) . . ?
C17 C18 C19 121.9(12) . . ?
C20 C19 C18 118.1(11) . . ?
C19 C20 C21 121.1(12) . . ?
C20 C21 C16 122.6(10) . . ?
C23 C22 C27 116.5(7) . . ?
C23 C22 P2 121.6(6) . . ?
C27 C22 P2 121.7(7) . . ?
C22 C23 C24 122.2(8) . . ?
C25 C24 C23 119.3(9) . . ?
C26 C25 C24 121.3(9) . . ?
C25 C26 C27 119.2(9) . . ?
C26 C27 C22 121.6(9) . . ?
C33 C28 C29 119.2(9) . . ?
C33 C28 P2 119.2(7) . . ?
C29 C28 P2 121.6(8) . . ?
C28 C29 C30 119.4(11) . . ?
C31 C30 C29 119.7(12) . . ?
C32 C31 C30 120.4(13) . . ?
C33 C32 C31 120.4(12) . . ?
C32 C33 C28 120.7(10) . . ?
C35 C34 C38 106.9(6) . . ?
C35 C34 C39 127.3(7) . . ?
C38 C34 C39 124.6(7) . . ?
C35 C34 Fe 67.9(4) . . ?
C38 C34 Fe 68.6(4) . . ?
C39 C34 Fe 138.1(5) . . ?
C34 C35 C36 109.6(6) . . ?
C34 C35 Fe 72.2(4) . . ?
C36 C35 Fe 70.7(4) . . ?
C37 C36 C35 106.6(6) . . ?
C37 C36 P3 134.8(6) . . ?
C35 C36 P3 118.3(5) . . ?
C37 C36 Fe 69.7(4) . . ?
C35 C36 Fe 68.0(4) . . ?
P3 C36 Fe 131.1(4) . . ?
C38 C37 C36 107.2(6) . . ?
C38 C37 P4 127.2(6) . . ?
C36 C37 P4 125.2(5) . . ?
C38 C37 Fe 69.1(4) . . ?
C36 C37 Fe 69.7(4) . . ?
P4 C37 Fe 131.8(4) . . ?
C34 C38 C37 109.5(6) . . ?
C34 C38 Fe 71.2(4) . . ?
C37 C38 Fe 70.2(4) . . ?
C40 C39 C42 108.5(9) . . ?
C40 C39 C41 110.0(9) . . ?
C42 C39 C41 107.1(9) . . ?
C40 C39 C34 111.0(7) . . ?
C42 C39 C34 113.4(7) . . ?
C41 C39 C34 106.7(7) . . ?
C48 C43 C44 117.9(8) . . ?
C48 C43 P3 118.1(7) . . ?
C44 C43 P3 123.5(7) . . ?
C45 C44 C43 121.1(9) . . ?
C46 C45 C44 120.7(10) . . ?
C47 C46 C45 119.1(10) . . ?
C46 C47 C48 120.9(10) . . ?
C43 C48 C47 120.4(10) . . ?
C50 C49 C54 118.1(8) . . ?
C50 C49 P3 123.5(7) . . ?
C54 C49 P3 117.9(7) . . ?
C49 C50 C51 120.6(10) . . ?
C52 C51 C50 119.5(11) . . ?
C51 C52 C53 120.8(12) . . ?
C52 C53 C54 120.4(12) . . ?
C53 C54 C49 120.5(10) . . ?
C60 C55 C56 117.7(8) . . ?
C60 C55 P4 125.5(6) . . ?
C56 C55 P4 116.8(7) . . ?
C57 C56 C55 121.7(9) . . ?
C58 C57 C56 119.5(9) . . ?
C57 C58 C59 119.9(11) . . ?
C58 C59 C60 120.7(10) . . ?
C55 C60 C59 120.5(9) . . ?
C62 C61 C66 117.2(8) . . ?
C62 C61 P4 126.3(7) . . ?
C66 C61 P4 116.2(7) . . ?
C61 C62 C63 123.1(9) . . ?
C64 C63 C62 119.1(10) . . ?
C65 C64 C63 120.2(11) . . ?
C64 C65 C66 121.3(10) . . ?
C61 C66 C65 119.2(10) . . ?
C71 C67 C68 106.3(11) . . ?
C71 C67 Mn 70.4(6) . . ?
C68 C67 Mn 70.1(6) . . ?
C69 C68 C67 110.0(11) . . ?
C69 C68 Mn 72.0(6) . . ?
C67 C68 Mn 71.2(6) . . ?
C68 C69 C70 106.2(11) . . ?
C68 C69 Mn 70.0(6) . . ?
C70 C69 Mn 69.6(5) . . ?
C71 C70 C69 108.5(11) . . ?
C71 C70 Mn 71.1(6) . . ?
C69 C70 Mn 71.6(5) . . ?
C70 C71 C67 109.2(11) . . ?
C70 C71 Mn 70.8(5) . . ?
C67 C71 Mn 71.3(6) . . ?
C74 C73 C72 119.4(17) . . ?
C73 C74 C75 134.2(19) . . ?
C74 C75 C76 138(2) . . ?
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
Fe C35 2.034(7) . ?
Fe C4 2.039(7) . ?
Fe C5 2.047(7) . ?
Fe C38 2.058(7) . ?
Fe C2 2.060(7) . ?
Fe C3 2.059(7) . ?
Fe C36 2.071(7) . ?
Fe C37 2.072(7) . ?
Fe C34 2.092(7) . ?
Fe C1 2.120(7) . ?
Mn C77 1.769(9) . ?
Mn C68 2.140(9) . ?
Mn C71 2.144(9) . ?
Mn C70 2.139(9) . ?
Mn C67 2.155(10) . ?
Mn C69 2.165(9) . ?
Mn P3 2.241(3) . ?
Mn P2 2.244(3) . ?
O C77 1.154(9) . ?
P1 C3 1.824(7) . ?
P1 C16 1.836(9) . ?
P1 C10 1.837(8) . ?
P2 C4 1.834(7) . ?
P2 C22 1.835(8) . ?
P2 C28 1.862(9) . ?
P3 C36 1.846(7) . ?
P3 C49 1.856(9) . ?
P3 C43 1.871(9) . ?
P4 C61 1.829(8) . ?
P4 C37 1.828(7) . ?
P4 C55 1.835(9) . ?
C1 C5 1.411(9) . ?
C1 C2 1.416(9) . ?
C1 C6 1.519(10) . ?
C2 C3 1.428(10) . ?
C3 C4 1.451(9) . ?
C4 C5 1.427(10) . ?
C6 C9 1.506(12) . ?
C6 C8 1.498(12) . ?
C6 C7 1.506(12) . ?
C10 C11 1.371(11) . ?
C10 C15 1.384(10) . ?
C11 C12 1.393(12) . ?
C12 C13 1.367(13) . ?
C13 C14 1.360(13) . ?
C14 C15 1.367(11) . ?
C16 C17 1.378(11) . ?
C16 C21 1.388(11) . ?
C17 C18 1.379(12) . ?
C18 C19 1.386(15) . ?
C19 C20 1.326(15) . ?
C20 C21 1.360(13) . ?
C22 C23 1.385(11) . ?
C22 C27 1.413(10) . ?
C23 C24 1.390(11) . ?
C24 C25 1.375(12) . ?
C25 C26 1.361(13) . ?
C26 C27 1.397(11) . ?
C28 C33 1.374(11) . ?
C28 C29 1.384(11) . ?
C29 C30 1.403(14) . ?
C30 C31 1.370(16) . ?
C31 C32 1.354(15) . ?
C32 C33 1.375(13) . ?
C34 C35 1.410(9) . ?
C34 C38 1.427(9) . ?
C34 C39 1.537(10) . ?
C35 C36 1.451(9) . ?
C36 C37 1.439(10) . ?
C37 C38 1.435(9) . ?
C39 C40 1.477(12) . ?
C39 C42 1.514(11) . ?
C39 C41 1.522(11) . ?
C43 C48 1.359(11) . ?
C43 C44 1.392(11) . ?
C44 C45 1.371(11) . ?
C45 C46 1.367(13) . ?
C46 C47 1.350(13) . ?
C47 C48 1.406(13) . ?
C49 C50 1.385(11) . ?
C49 C54 1.392(11) . ?
C50 C51 1.404(12) . ?
C51 C52 1.361(14) . ?
C52 C53 1.355(15) . ?
C53 C54 1.388(13) . ?
C55 C60 1.365(11) . ?
C55 C56 1.407(11) . ?
C56 C57 1.383(13) . ?
C57 C58 1.363(13) . ?
C58 C59 1.375(13) . ?
C59 C60 1.398(12) . ?
C61 C62 1.375(11) . ?
C61 C66 1.395(11) . ?
C62 C63 1.369(12) . ?
C63 C64 1.359(13) . ?
C64 C65 1.354(13) . ?
C65 C66 1.397(13) . ?
C67 C71 1.408(14) . ?
C67 C68 1.422(13) . ?
C68 C69 1.401(14) . ?
C69 C70 1.432(13) . ?
C70 C71 1.396(13) . ?
C72 C73 1.526(9) . ?
C73 C74 1.499(10) . ?
C74 C75 1.545(10) . ?
C75 C76 1.557(10) . ?
