#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/95/4109588.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_4109588
loop_
_publ_author_name
'Eric J. Schelter'
'Ferdi Karadas'
'Carolina Avendano'
'Andrey V. Prosvirin'
'Wolfgang Wernsdorfer'
'Kim R. Dunbar'
_publ_contact_author_address
;Department of Chemistry, Texas A&M University
P.O. Box 30012 
College Station, TX 77842-3012 (USA)
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_name        'Kim R. Dunbar'
_publ_section_title
;
 A Family of Mixed-Metal Cyanide Cubes with Alternating Octahedral and
 Tetrahedral Corners Exhibiting a Variety of Magnetic Behaviors Including
 Single Molecule Magnetism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8139
_journal_page_last               8149
_journal_paper_doi               10.1021/ja0683281
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety
'C178.5 H167 N12 Cl3.5 O P12 Fe4 Re4 7.5(C2 H3 N) 0.5(C H3 O)'
_chemical_formula_sum            'C194.5 H192 Cl3.5 Fe4 N19.5 O1.5 P12 Re4'
_chemical_formula_weight         4290.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   67.243(13)
_cell_length_b                   18.813(4)
_cell_length_c                   32.616(7)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.074
_cell_measurement_theta_min      2.200
_cell_volume                     39574(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       76
_diffrn_reflns_limit_h_min       -79
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            142114
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    2.920
_exptl_absorpt_correction_T_max  0.6475
_exptl_absorpt_correction_T_min  0.2855
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       plate
_exptl_crystal_F_000             17208
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.390
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2072
_refine_ls_number_reflns         33746
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          8.120
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0539P)²+1116.2213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.1972
_reflns_number_gt                25543
_reflns_number_total             33746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0683281si20061120_101513_3.cif
_cod_data_source_block           d:\ejs\struct~1\ejs58_~1\010803\c2c
_cod_original_cell_volume        39574(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum
'C194.50 H192 Cl3.50 Fe4 N19.50 O1.50 P12 Re4'
_cod_database_code               4109588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Re1 Re 0.091307(7) 0.02172(2) 0.139689(14) 0.03013(12) Uani 1 1 d . B .
Re2 Re 0.192793(8) -0.19576(3) 0.202687(15) 0.03469(13) Uani 1 1 d . . .
Re3 Re 0.088679(8) -0.37925(3) 0.081654(15) 0.03696(14) Uani 1 1 d . . .
Re4 Re 0.108651(8) -0.25297(3) 0.323563(16) 0.03942(14) Uani 1 1 d . . .
Fe2 Fe 0.06121(3) -0.21095(9) 0.17405(5) 0.0357(4) Uani 1 1 d . . .
Fe3 Fe 0.14696(3) -0.05481(11) 0.27222(6) 0.0453(5) Uani 1 1 d . . .
Fe4 Fe 0.13035(3) -0.15832(10) 0.07500(6) 0.0455(5) Uani 1 1 d . . .
P1 P 0.10851(5) 0.12496(16) 0.12230(9) 0.0312(7) Uani 1 1 d . . .
P10 P 0.09174(5) -0.17192(18) 0.35908(10) 0.0374(7) Uani 1 1 d . . .
P6 P 0.22039(5) -0.21145(18) 0.26769(10) 0.0377(7) Uani 1 1 d . . .
P2 P 0.06412(5) 0.04094(16) 0.07428(9) 0.0306(7) Uani 1 1 d . B .
P4 P 0.21173(5) -0.09550(18) 0.18848(10) 0.0369(7) Uani 1 1 d . . .
P3 P 0.07191(5) 0.10360(17) 0.16984(9) 0.0346(7) Uani 1 1 d . . .
P5 P 0.21308(5) -0.26719(18) 0.16845(10) 0.0389(8) Uani 1 1 d . . .
P12 P 0.13441(5) -0.27203(19) 0.39033(10) 0.0423(8) Uani 1 1 d . . .
P8 P 0.07105(5) -0.48338(17) 0.09458(10) 0.0395(8) Uani 1 1 d . . .
P9 P 0.06134(6) -0.36903(18) 0.01661(10) 0.0440(8) Uani 1 1 d . . .
P7 P 0.10629(5) -0.45407(17) 0.04323(10) 0.0394(8) Uani 1 1 d . . .
Cl3 Cl 0.16228(7) 0.0263(2) 0.32046(13) 0.0686(10) Uiso 1 1 d . . .
Cl4 Cl 0.13529(7) -0.1302(2) 0.01245(13) 0.0698(11) Uiso 1 1 d . . .
P11 P 0.08910(6) -0.3442(2) 0.34610(12) 0.0524(9) Uani 1 1 d . . .
Cl2 Cl 0.02754(6) -0.2141(2) 0.16681(12) 0.0637(10) Uiso 1 1 d . . .
C6 C 0.16952(19) -0.1887(6) 0.1471(4) 0.036(3) Uani 1 1 d . . .
C3 C 0.1087(2) -0.0434(7) 0.1137(4) 0.038(3) Uani 1 1 d . . .
C2 C 0.11233(18) 0.0025(6) 0.1958(4) 0.031(3) Uani 1 1 d . . .
C5 C 0.17567(18) -0.1318(7) 0.2290(4) 0.038(3) Uani 1 1 d . . .
C8 C 0.1028(2) -0.2896(6) 0.0711(4) 0.040(3) Uani 1 1 d . . .
C12 C 0.08785(19) -0.2348(7) 0.2657(4) 0.040(3) Uani 1 1 d . . .
N2 N 0.12397(17) -0.0136(6) 0.2285(3) 0.044(3) Uani 1 1 d . B .
C9 C 0.1121(2) -0.3899(7) 0.1366(4) 0.041(3) Uani 1 1 d . . .
C102 C 0.1320(2) 0.1748(8) 0.0691(4) 0.049(3) Uani 1 1 d . . .
H102 H 0.1356 0.2131 0.0887 0.058 Uiso 1 1 calc R . .
C1 C 0.07743(18) -0.0676(6) 0.1519(4) 0.032(3) Uani 1 1 d . . .
N7 N 0.06935(17) -0.2811(5) 0.1399(3) 0.043(3) Uani 1 1 d . . .
N3 N 0.11886(16) -0.0812(5) 0.1003(3) 0.039(2) Uani 1 1 d . B .
N12 N 0.07756(17) -0.2245(6) 0.2320(3) 0.041(2) Uani 1 1 d . . .
N1 N 0.07063(16) -0.1210(6) 0.1581(3) 0.040(2) Uani 1 1 d . B .
C104 C 0.1358(2) 0.1167(8) 0.0077(4) 0.047(3) Uani 1 1 d . . .
H104 H 0.1417 0.1150 -0.0154 0.057 Uiso 1 1 calc R . .
C143 C 0.20073(19) -0.0481(7) 0.1379(4) 0.037(3) Uani 1 1 d . . .
C113 C 0.06519(19) -0.0098(6) 0.0269(4) 0.035(3) Uani 1 1 d . . .
C185 C 0.08178(19) -0.5292(7) 0.1464(4) 0.041(3) Uani 1 1 d . . .
C32 C 0.23841(18) -0.1206(7) 0.1884(4) 0.041(3) Uani 1 1 d . . .
H32A H 0.2382 -0.1316 0.1586 0.050 Uiso 1 1 calc R . .
H32B H 0.2475 -0.0786 0.1974 0.050 Uiso 1 1 calc R . .
C4 C 0.1767(2) -0.2792(7) 0.2185(4) 0.042(3) Uani 1 1 d . . .
C7 C 0.0752(2) -0.3171(6) 0.1166(4) 0.040(3) Uani 1 1 d . . .
C211 C 0.1037(2) 0.0252(8) 0.3179(4) 0.056(4) Uani 1 1 d . . .
H211 H 0.1041 0.0459 0.2916 0.067 Uiso 1 1 calc R . .
C10 C 0.1217(2) -0.3229(9) 0.2911(5) 0.057(4) Uani 1 1 d . . .
C209 C 0.09795(19) -0.0762(7) 0.3591(4) 0.039(3) Uani 1 1 d . . .
N8 N 0.11139(18) -0.2370(6) 0.0685(3) 0.047(3) Uani 1 1 d . . .
C142 C 0.2234(2) 0.0453(8) 0.2115(4) 0.047(3) Uani 1 1 d . . .
H142 H 0.2272 0.0460 0.1856 0.057 Uiso 1 1 calc R . .
C118 C 0.0612(2) 0.0186(7) -0.0136(4) 0.042(3) Uani 1 1 d . . .
H118 H 0.0576 0.0674 -0.0180 0.051 Uiso 1 1 calc R . .
C138 C 0.21040(19) -0.0168(7) 0.2612(4) 0.040(3) Uani 1 1 d . . .
H138 H 0.2052 -0.0592 0.2701 0.048 Uiso 1 1 calc R . .
C22 C 0.09195(18) 0.2043(6) 0.1134(4) 0.036(3) Uani 1 1 d . B .
H22A H 0.0940 0.2290 0.1411 0.043 Uiso 1 1 calc R . .
H22B H 0.0966 0.2369 0.0942 0.043 Uiso 1 1 calc R . .
N6 N 0.15547(18) -0.1847(6) 0.1172(3) 0.048(3) Uani 1 1 d . . .
C106 C 0.11364(18) 0.0679(6) 0.0460(3) 0.033(3) Uani 1 1 d . . .
H106 H 0.1044 0.0318 0.0495 0.040 Uiso 1 1 calc R . .
C173 C 0.1255(2) -0.4122(7) 0.0205(4) 0.048(3) Uani 1 1 d . . .
C34 C 0.24524(19) -0.1768(7) 0.2620(4) 0.040(3) Uani 1 1 d . . .
H34A H 0.2463 -0.1259 0.2701 0.048 Uiso 1 1 calc R . .
H34B H 0.2567 -0.2021 0.2826 0.048 Uiso 1 1 calc R . .
C107 C 0.13235(19) 0.1532(6) 0.1610(3) 0.033(3) Uani 1 1 d . . .
C24 C 0.05812(19) 0.1708(7) 0.1298(4) 0.044(3) Uani 1 1 d . B .
H24A H 0.0439 0.1530 0.1160 0.052 Uiso 1 1 calc R . .
H24B H 0.0567 0.2150 0.1452 0.052 Uiso 1 1 calc R . .
N11 N 0.13633(17) -0.1350(6) 0.2965(3) 0.041(3) Uani 1 1 d . . .
C161 C 0.2272(2) -0.3006(7) 0.2917(4) 0.045(3) Uani 1 1 d . . .
C30 C 0.2718(2) -0.1787(8) 0.2228(4) 0.053(4) Uani 1 1 d . . .
H30A H 0.2745 -0.1767 0.1948 0.079 Uiso 1 1 calc R . .
H30B H 0.2787 -0.2205 0.2385 0.079 Uiso 1 1 calc R . .
H30C H 0.2772 -0.1356 0.2390 0.079 Uiso 1 1 calc R . .
C137 C 0.21601(17) -0.0164(7) 0.2245(4) 0.036(3) Uani 1 1 d . . .
C133 C 0.1158(2) 0.1988(7) 0.2696(4) 0.052(4) Uani 1 1 d . B .
H133 H 0.1304 0.1969 0.2813 0.063 Uiso 1 1 calc R . .
N5 N 0.16516(16) -0.0960(6) 0.2426(3) 0.043(3) Uani 1 1 d . . .
C108 C 0.14729(18) 0.1009(6) 0.1769(4) 0.036(3) Uani 1 1 d . . .
H108 H 0.1446 0.0535 0.1667 0.043 Uiso 1 1 calc R . .
C21 C 0.06844(19) 0.1899(6) 0.0939(4) 0.034(3) Uani 1 1 d . . .
C215 C 0.06304(19) -0.1636(7) 0.3419(4) 0.043(3) Uani 1 1 d . . .
C148 C 0.2119(2) -0.0312(7) 0.1091(4) 0.043(3) Uani 1 1 d . . .
H148 H 0.2262 -0.0430 0.1150 0.051 Uiso 1 1 calc R . .
C42 C 0.0876(2) -0.4999(7) -0.0017(4) 0.045(3) Uani 1 1 d . . .
H42A H 0.0848 -0.4689 -0.0272 0.054 Uiso 1 1 calc R . .
H42B H 0.0942 -0.5439 -0.0083 0.054 Uiso 1 1 calc R . .
C190 C 0.0875(2) -0.5996(6) 0.1516(4) 0.043(3) Uani 1 1 d . . .
H190 H 0.0861 -0.6286 0.1271 0.052 Uiso 1 1 calc R . .
C53 C 0.0836(2) -0.3206(7) 0.3971(4) 0.052(4) Uani 1 1 d . . .
H53A H 0.0702 -0.2951 0.3904 0.062 Uiso 1 1 calc R . .
H53B H 0.0821 -0.3651 0.4122 0.062 Uiso 1 1 calc R . .
C144 C 0.1802(2) -0.0277(6) 0.1288(4) 0.039(3) Uani 1 1 d . . .
H144 H 0.1728 -0.0374 0.1490 0.047 Uiso 1 1 calc R . .
C210 C 0.09878(19) -0.0458(6) 0.3205(4) 0.035(3) Uani 1 1 d . . .
H210 H 0.0959 -0.0745 0.2956 0.043 Uiso 1 1 calc R . .
C43 C 0.0697(2) -0.5509(6) 0.0522(4) 0.046(3) Uani 1 1 d . . .
H43A H 0.0827 -0.5792 0.0602 0.055 Uiso 1 1 calc R . .
H43B H 0.0581 -0.5838 0.0514 0.055 Uiso 1 1 calc R . .
C115 C 0.0712(2) -0.1224(7) -0.0018(4) 0.047(3) Uani 1 1 d . . .
H115 H 0.0746 -0.1714 0.0026 0.056 Uiso 1 1 calc R . .
C101 C 0.11832(18) 0.1242(6) 0.0745(3) 0.033(3) Uani 1 1 d . . .
C44 C 0.0510(2) -0.4571(7) -0.0035(4) 0.050(3) Uani 1 1 d . . .
H44A H 0.0395 -0.4687 0.0088 0.060 Uiso 1 1 calc R . .
H44B H 0.0450 -0.4539 -0.0348 0.060 Uiso 1 1 calc R . .
C114 C 0.0701(2) -0.0801(7) 0.0320(4) 0.043(3) Uani 1 1 d . . .
H114 H 0.0727 -0.1006 0.0596 0.051 Uiso 1 1 calc R . .
C189 C 0.0952(2) -0.6284(7) 0.1914(4) 0.052(4) Uani 1 1 d . . .
H189 H 0.0989 -0.6772 0.1947 0.062 Uiso 1 1 calc R . .
C112 C 0.1371(2) 0.2226(6) 0.1764(4) 0.040(3) Uani 1 1 d . . .
H112 H 0.1272 0.2593 0.1660 0.048 Uiso 1 1 calc R . .
C197 C 0.0377(2) -0.3195(7) 0.0172(4) 0.051(4) Uani 1 1 d . . .
C31 C 0.24839(19) -0.1837(7) 0.2166(4) 0.044(3) Uani 1 1 d . . .
C33 C 0.24111(19) -0.2568(7) 0.1961(4) 0.043(3) Uani 1 1 d . . .
H33A H 0.2450 -0.2934 0.2187 0.052 Uiso 1 1 calc R . .
H33B H 0.2489 -0.2672 0.1752 0.052 Uiso 1 1 calc R . .
C164 C 0.2348(2) -0.4305(9) 0.3337(5) 0.059(4) Uani 1 1 d . . .
H164 H 0.2370 -0.4741 0.3490 0.071 Uiso 1 1 calc R . .
C52 C 0.0979(2) -0.1934(7) 0.4166(4) 0.045(3) Uani 1 1 d . . .
H52A H 0.1108 -0.1686 0.4318 0.054 Uiso 1 1 calc R . .
H52B H 0.0867 -0.1743 0.4277 0.054 Uiso 1 1 calc R . .
C119 C 0.03656(18) 0.0262(7) 0.0725(4) 0.040(3) Uani 1 1 d . . .
C179 C 0.1228(2) -0.5308(6) 0.0698(4) 0.047(3) Uani 1 1 d . . .
C227 C 0.0988(3) -0.4355(8) 0.3561(5) 0.073(5) Uani 1 1 d . . .
C139 C 0.21220(19) 0.0449(7) 0.2863(4) 0.045(3) Uani 1 1 d . . .
H139 H 0.2082 0.0443 0.3119 0.054 Uiso 1 1 calc R . .
C147 C 0.2016(2) 0.0036(8) 0.0714(4) 0.059(4) Uani 1 1 d . . .
H147 H 0.2090 0.0147 0.0515 0.071 Uiso 1 1 calc R . .
C214 C 0.1020(2) -0.0346(7) 0.3953(4) 0.049(3) Uani 1 1 d . . .
H214 H 0.1013 -0.0549 0.4215 0.059 Uiso 1 1 calc R . .
C23 C 0.06407(19) 0.1343(6) 0.0575(4) 0.036(3) Uani 1 1 d . B .
H23A H 0.0746 0.1400 0.0418 0.043 Uiso 1 1 calc R . .
H23B H 0.0504 0.1450 0.0372 0.043 Uiso 1 1 calc R . .
C203 C 0.0656(3) -0.3272(8) -0.0318(4) 0.058(4) Uani 1 1 d . . .
C150 C 0.1993(2) -0.2025(7) 0.0870(4) 0.048(3) Uani 1 1 d . . .
H150 H 0.1911 -0.1728 0.0993 0.058 Uiso 1 1 calc R . .
C120 C 0.0314(2) -0.0237(7) 0.0971(5) 0.050(3) Uani 1 1 d . . .
H120 H 0.0420 -0.0502 0.1163 0.060 Uiso 1 1 calc R . .
C181 C 0.1396(2) -0.5984(8) 0.1324(5) 0.064(4) Uani 1 1 d . . .
H181 H 0.1419 -0.6077 0.1620 0.076 Uiso 1 1 calc R . .
C145 C 0.1703(2) 0.0064(7) 0.0911(4) 0.046(3) Uani 1 1 d . . .
H145 H 0.1561 0.0187 0.0852 0.056 Uiso 1 1 calc R . .
C141 C 0.2253(2) 0.1056(8) 0.2357(4) 0.049(3) Uani 1 1 d . . .
H141 H 0.2304 0.1480 0.2264 0.059 Uiso 1 1 calc R . .
C40 C 0.0567(2) -0.5792(7) -0.0247(5) 0.057(4) Uani 1 1 d . . .
H40A H 0.0543 -0.5623 -0.0541 0.085 Uiso 1 1 calc R . .
H40B H 0.0435 -0.5930 -0.0199 0.085 Uiso 1 1 calc R . .
H40C H 0.0660 -0.6205 -0.0201 0.085 Uiso 1 1 calc R . .
C54 C 0.1226(2) -0.3030(7) 0.4321(4) 0.050(3) Uani 1 1 d . . .
H54A H 0.1219 -0.3556 0.4313 0.059 Uiso 1 1 calc R . .
H54B H 0.1318 -0.2891 0.4604 0.059 Uiso 1 1 calc R . .
C191 C 0.0436(2) -0.4777(7) 0.0956(4) 0.047(3) Uani 1 1 d . . .
C110 C 0.1695(2) 0.1866(8) 0.2215(5) 0.060(4) Uani 1 1 d . . .
H110 H 0.1821 0.1981 0.2426 0.072 Uiso 1 1 calc R . .
C196 C 0.0323(3) -0.5419(9) 0.0950(6) 0.086(6) Uani 1 1 d . . .
H196 H 0.0384 -0.5865 0.0925 0.103 Uiso 1 1 calc R . .
C111 C 0.1553(2) 0.2394(7) 0.2059(4) 0.052(4) Uani 1 1 d . . .
H111 H 0.1582 0.2870 0.2154 0.062 Uiso 1 1 calc R . .
C109 C 0.1660(2) 0.1159(8) 0.2073(4) 0.052(3) Uani 1 1 d . . .
H109 H 0.1761 0.0799 0.2179 0.062 Uiso 1 1 calc R . .
C121 C 0.0108(2) -0.0377(7) 0.0953(5) 0.052(4) Uani 1 1 d . . .
H121 H 0.0073 -0.0809 0.1067 0.062 Uiso 1 1 calc R A 1
C132 C 0.1061(2) 0.1572(7) 0.2341(4) 0.042(3) Uani 1 1 d . . .
H132 H 0.1141 0.1263 0.2222 0.050 Uiso 1 1 calc R B .
C140 C 0.2198(2) 0.1054(7) 0.2735(4) 0.048(3) Uani 1 1 d . . .
H140 H 0.2213 0.1472 0.2904 0.058 Uiso 1 1 calc R . .
C103 C 0.1405(2) 0.1711(8) 0.0356(4) 0.050(3) Uani 1 1 d . . .
H103 H 0.1499 0.2070 0.0321 0.060 Uiso 1 1 calc R . .
C146 C 0.1811(2) 0.0227(8) 0.0619(4) 0.056(4) Uani 1 1 d . . .
H146 H 0.1744 0.0464 0.0359 0.068 Uiso 1 1 calc R . .
C163 C 0.2204(2) -0.4276(8) 0.2940(5) 0.058(4) Uani 1 1 d . . .
H163 H 0.2134 -0.4692 0.2809 0.069 Uiso 1 1 calc R . .
C233 C 0.1546(2) -0.3378(8) 0.3903(4) 0.054(4) Uani 1 1 d . . .
C184 C 0.1334(2) -0.5685(7) 0.0466(5) 0.058(4) Uani 1 1 d . . .
H184 H 0.1318 -0.5576 0.0173 0.069 Uiso 1 1 calc R . .
C165 C 0.2458(2) -0.3728(10) 0.3515(4) 0.059(4) Uani 1 1 d . . .
H165 H 0.2562 -0.3769 0.3780 0.071 Uiso 1 1 calc R . .
C154 C 0.2233(3) -0.2984(11) 0.0936(5) 0.089(6) Uani 1 1 d . . .
H154 H 0.2320 -0.3337 0.1104 0.107 Uiso 1 1 calc R . .
C41 C 0.0667(2) -0.5199(7) 0.0065(4) 0.049(3) Uani 1 1 d . . .
C25B C 0.0535(4) 0.0592(13) 0.1946(8) 0.022(5) Uiso 0.50 1 d P B 1
C149 C 0.2120(2) -0.2530(7) 0.1122(4) 0.045(3) Uani 1 1 d . . .
C131 C 0.0850(2) 0.1604(6) 0.2161(4) 0.037(3) Uani 1 1 d . B .
C234 C 0.1658(2) -0.3266(8) 0.3606(5) 0.054(4) Uani 1 1 d . . .
H234 H 0.1626 -0.2869 0.3418 0.065 Uiso 1 1 calc R . .
C216 C 0.0511(2) -0.1958(9) 0.3055(4) 0.062(4) Uani 1 1 d . . .
H216 H 0.0574 -0.2260 0.2895 0.074 Uiso 1 1 calc R . .
C239 C 0.15143(18) -0.1988(8) 0.4172(4) 0.041(3) Uani 1 1 d . . .
C182 C 0.1497(2) -0.6380(8) 0.1091(6) 0.062(4) Uani 1 1 d . . .
H182 H 0.1587 -0.6756 0.1222 0.074 Uiso 1 1 calc R . .
C51 C 0.1005(2) -0.2738(7) 0.4278(4) 0.042(3) Uani 1 1 d . . .
C166 C 0.2420(2) -0.3079(8) 0.3311(4) 0.051(4) Uani 1 1 d . . .
H166 H 0.2497 -0.2675 0.3442 0.062 Uiso 1 1 calc R . .
C217 C 0.0296(2) -0.1848(10) 0.2914(5) 0.070(5) Uani 1 1 d . . .
H217 H 0.0216 -0.2068 0.2658 0.085 Uiso 1 1 calc R . .
C218 C 0.0202(2) -0.1436(9) 0.3137(5) 0.062(4) Uani 1 1 d . . .
H218 H 0.0056 -0.1370 0.3047 0.074 Uiso 1 1 calc R . .
C20 C 0.0578(2) 0.2576(7) 0.0734(4) 0.047(3) Uani 1 1 d . B .
H20A H 0.0626 0.2698 0.0487 0.071 Uiso 1 1 calc R . .
H20B H 0.0610 0.2964 0.0943 0.071 Uiso 1 1 calc R . .
H20C H 0.0427 0.2500 0.0641 0.071 Uiso 1 1 calc R . .
C192 C 0.0345(3) -0.4171(7) 0.1017(6) 0.072(5) Uani 1 1 d . . .
H192 H 0.0420 -0.3741 0.1034 0.086 Uiso 1 1 calc R . .
C238 C 0.1599(3) -0.3948(9) 0.4173(5) 0.075(5) Uani 1 1 d . . .
H238 H 0.1529 -0.4025 0.4384 0.090 Uiso 1 1 calc R . .
C134 C 0.1042(3) 0.2424(7) 0.2876(5) 0.058(4) Uani 1 1 d . . .
H134 H 0.1107 0.2706 0.3119 0.070 Uiso 1 1 calc R B .
C26B C 0.0331(4) 0.0860(13) 0.1870(8) 0.033(5) Uiso 0.50 1 d P B 1
H26B H 0.0290 0.1275 0.1701 0.039 Uiso 0.50 1 calc PR B 1
C186 C 0.0844(2) -0.4869(7) 0.1817(4) 0.051(3) Uani 1 1 d . . .
H186 H 0.0806 -0.4382 0.1781 0.062 Uiso 1 1 calc R . .
C105 C 0.12255(19) 0.0639(7) 0.0119(4) 0.038(3) Uani 1 1 d . . .
H105 H 0.1194 0.0254 -0.0077 0.046 Uiso 1 1 calc R . .
C219 C 0.0323(3) -0.1110(11) 0.3497(6) 0.084(6) Uani 1 1 d . . .
H219 H 0.0260 -0.0805 0.3656 0.100 Uiso 1 1 calc R . .
C187 C 0.0924(3) -0.5139(8) 0.2227(4) 0.060(4) Uani 1 1 d . . .
H187 H 0.0945 -0.4840 0.2470 0.072 Uiso 1 1 calc R . .
C180 C 0.1259(2) -0.5446(7) 0.1125(5) 0.053(4) Uani 1 1 d . . .
H180 H 0.1188 -0.5176 0.1285 0.063 Uiso 1 1 calc R . .
C162 C 0.2165(2) -0.3615(7) 0.2735(4) 0.048(3) Uani 1 1 d . . .
H162 H 0.2063 -0.3581 0.2467 0.058 Uiso 1 1 calc R . .
C188 C 0.0974(3) -0.5853(8) 0.2274(4) 0.061(4) Uani 1 1 d . . .
H188 H 0.1024 -0.6052 0.2552 0.073 Uiso 1 1 calc R . .
C194 C 0.0036(3) -0.4743(11) 0.1033(7) 0.090(6) Uani 1 1 d . . .
H194 H -0.0102 -0.4722 0.1055 0.108 Uiso 1 1 calc R . .
C221 C 0.0639(3) -0.3667(10) 0.3096(5) 0.077(5) Uani 1 1 d . . .
C167 C 0.21805(19) -0.1665(7) 0.3163(4) 0.041(3) Uani 1 1 d . . .
C155 C 0.2086(2) -0.3634(7) 0.1660(4) 0.042(3) Uani 1 1 d . . .
C116 C 0.0675(2) -0.0932(8) -0.0415(4) 0.050(3) Uani 1 1 d . . .
H116 H 0.0685 -0.1214 -0.0650 0.060 Uiso 1 1 calc R . .
C168 C 0.1996(2) -0.1754(7) 0.3260(4) 0.047(3) Uani 1 1 d . . .
H168 H 0.1890 -0.2040 0.3081 0.056 Uiso 1 1 calc R . .
C204 C 0.0854(3) -0.3033(7) -0.0311(4) 0.055(4) Uani 1 1 d . . .
H204 H 0.0966 -0.3090 -0.0060 0.066 Uiso 1 1 calc R . .
C156 C 0.1885(2) -0.3871(8) 0.1507(4) 0.053(4) Uani 1 1 d . . .
H156 H 0.1777 -0.3528 0.1423 0.064 Uiso 1 1 calc R . .
C174 C 0.1403(2) -0.3700(7) 0.0488(4) 0.046(3) Uani 1 1 d . . .
H174 H 0.1398 -0.3645 0.0774 0.055 Uiso 1 1 calc R . .
C172 C 0.2335(2) -0.1285(9) 0.3436(4) 0.058(4) Uani 1 1 d . . .
H172 H 0.2467 -0.1250 0.3382 0.069 Uiso 1 1 calc R . .
C198 C 0.0409(3) -0.2512(8) 0.0364(4) 0.059(4) Uani 1 1 d . . .
H198 H 0.0545 -0.2335 0.0485 0.071 Uiso 1 1 calc R . .
C152 C 0.2096(3) -0.2366(9) 0.0267(6) 0.070(4) Uiso 1 1 d . . .
H152 H 0.2094 -0.2294 -0.0022 0.084 Uiso 1 1 calc R . .
C117 C 0.0623(2) -0.0218(8) -0.0472(4) 0.053(4) Uani 1 1 d . . .
H117 H 0.0595 -0.0012 -0.0749 0.063 Uiso 1 1 calc R . .
C244 C 0.1684(2) -0.2132(8) 0.4520(4) 0.050(4) Uani 1 1 d . . .
H244 H 0.1713 -0.2603 0.4625 0.060 Uiso 1 1 calc R . .
C199 C 0.0241(3) -0.2115(9) 0.0371(5) 0.073(5) Uani 1 1 d . . .
H199 H 0.0260 -0.1655 0.0496 0.087 Uiso 1 1 calc R . .
C178 C 0.1266(2) -0.4212(8) -0.0205(5) 0.057(4) Uani 1 1 d . . .
H178 H 0.1169 -0.4509 -0.0398 0.069 Uiso 1 1 calc R . .
C240 C 0.1485(2) -0.1301(8) 0.4027(4) 0.049(3) Uani 1 1 d . . .
H240 H 0.1370 -0.1199 0.3787 0.059 Uiso 1 1 calc R . .
C243 C 0.1814(2) -0.1556(11) 0.4715(4) 0.065(5) Uani 1 1 d . . .
H243 H 0.1927 -0.1640 0.4962 0.078 Uiso 1 1 calc R . .
C241 C 0.1617(2) -0.0740(9) 0.4221(4) 0.058(4) Uani 1 1 d . . .
H241 H 0.1593 -0.0265 0.4120 0.069 Uiso 1 1 calc R . .
C50 C 0.0973(2) -0.2801(9) 0.4725(4) 0.061(4) Uani 1 1 d . . .
H50A H 0.0991 -0.3297 0.4820 0.091 Uiso 1 1 calc R . .
H50B H 0.0833 -0.2642 0.4714 0.091 Uiso 1 1 calc R . .
H50C H 0.1075 -0.2503 0.4927 0.091 Uiso 1 1 calc R . .
C136 C 0.0730(3) 0.2039(7) 0.2342(4) 0.056(4) Uani 1 1 d . . .
H136 H 0.0583 0.2057 0.2226 0.067 Uiso 1 1 calc R B .
C171 C 0.2303(3) -0.0945(10) 0.3797(5) 0.080(5) Uani 1 1 d . . .
H171 H 0.2408 -0.0655 0.3976 0.096 Uiso 1 1 calc R . .
C159 C 0.2191(3) -0.4862(9) 0.1746(6) 0.078(5) Uani 1 1 d . . .
H159 H 0.2298 -0.5204 0.1835 0.094 Uiso 1 1 calc R . .
C205 C 0.0889(3) -0.2704(8) -0.0679(5) 0.074(5) Uani 1 1 d . . .
H205 H 0.1021 -0.2523 -0.0676 0.088 Uiso 1 1 calc R . .
C151 C 0.1982(2) -0.1938(8) 0.0437(4) 0.055(4) Uani 1 1 d . . .
H151 H 0.1896 -0.1583 0.0269 0.066 Uiso 1 1 calc R . .
C169 C 0.1962(2) -0.1430(10) 0.3619(5) 0.068(5) Uani 1 1 d . . .
H169 H 0.1832 -0.1480 0.3677 0.081 Uiso 1 1 calc R . .
C160 C 0.2237(2) -0.4145(9) 0.1778(5) 0.065(4) Uani 1 1 d . . .
H160 H 0.2378 -0.4001 0.1883 0.078 Uiso 1 1 calc R . .
Fe1 Fe 0.14164(4) -0.37529(16) 0.22611(7) 0.0824(8) Uani 1 1 d D . .
N4 N 0.16612(18) -0.3196(6) 0.2274(4) 0.053(3) Uani 1 1 d . C .
N9 N 0.12478(19) -0.3933(6) 0.1680(4) 0.055(3) Uani 1 1 d . C .
N10 N 0.1283(2) -0.3595(8) 0.2698(5) 0.084(5) Uani 1 1 d . C .
C183 C 0.1467(2) -0.6228(8) 0.0666(6) 0.072(5) Uani 1 1 d . . .
H183 H 0.1538 -0.6498 0.0506 0.087 Uiso 1 1 calc R . .
C200 C 0.0038(3) -0.2377(12) 0.0196(6) 0.087(7) Uani 1 1 d . . .
H200 H -0.0078 -0.2103 0.0213 0.104 Uiso 1 1 calc R . .
C30B C 0.0601(4) 0.0007(12) 0.2212(7) 0.026(5) Uiso 0.50 1 d P B 1
H30D H 0.0740 -0.0152 0.2268 0.032 Uiso 0.50 1 calc PR B 1
C202 C 0.0176(3) -0.3448(10) -0.0004(6) 0.075(5) Uani 1 1 d . . .
H202 H 0.0153 -0.3908 -0.0128 0.090 Uiso 1 1 calc R . .
C242 C 0.1781(3) -0.0911(10) 0.4558(5) 0.064(5) Uani 1 1 d . . .
H242 H 0.1876 -0.0546 0.4685 0.076 Uiso 1 1 calc R . .
C213 C 0.1070(3) 0.0352(7) 0.3940(5) 0.060(4) Uani 1 1 d . . .
H213 H 0.1099 0.0634 0.4192 0.072 Uiso 1 1 calc R . .
C220 C 0.0534(2) -0.1215(9) 0.3634(5) 0.069(5) Uani 1 1 d . . .
H220 H 0.0613 -0.0985 0.3887 0.083 Uiso 1 1 calc R . .
C175 C 0.1558(2) -0.3361(8) 0.0355(4) 0.056(4) Uani 1 1 d . . .
H175 H 0.1658 -0.3068 0.0546 0.067 Uiso 1 1 calc R . .
C195 C 0.0122(3) -0.5386(10) 0.0981(6) 0.088(6) Uani 1 1 d . . .
H195 H 0.0043 -0.5810 0.0967 0.106 Uiso 1 1 calc R . .
C201 C 0.0011(3) -0.3018(10) 0.0006(6) 0.087(6) Uani 1 1 d . . .
H201 H -0.0126 -0.3179 -0.0125 0.104 Uiso 1 1 calc R . .
C170 C 0.2116(3) -0.1043(11) 0.3885(5) 0.086(6) Uani 1 1 d . . .
H170 H 0.2095 -0.0837 0.4134 0.104 Uiso 1 1 calc R . .
C153 C 0.2217(3) -0.2915(12) 0.0497(5) 0.104(8) Uani 1 1 d . . .
H153 H 0.2287 -0.3236 0.0361 0.125 Uiso 1 1 calc R . .
C157 C 0.1832(3) -0.4585(10) 0.1470(6) 0.085(6) Uani 1 1 d . . .
H157 H 0.1691 -0.4729 0.1366 0.102 Uiso 1 1 calc R . .
C177 C 0.1422(3) -0.3866(10) -0.0339(5) 0.074(5) Uani 1 1 d . . .
H177 H 0.1428 -0.3917 -0.0625 0.089 Uiso 1 1 calc R . .
C222 C 0.0625(3) -0.3772(9) 0.2671(6) 0.081(6) Uani 1 1 d . . .
H222 H 0.0746 -0.3697 0.2579 0.098 Uiso 1 1 calc R . .
C212 C 0.1078(2) 0.0653(7) 0.3554(5) 0.061(4) Uani 1 1 d . . .
H212 H 0.1114 0.1141 0.3547 0.073 Uiso 1 1 calc R . .
C176 C 0.1564(3) -0.3459(9) -0.0058(5) 0.067(4) Uani 1 1 d . . .
H176 H 0.1670 -0.3235 -0.0150 0.081 Uiso 1 1 calc R . .
C208 C 0.0500(4) -0.3184(12) -0.0684(5) 0.100(7) Uani 1 1 d . . .
H208 H 0.0365 -0.3348 -0.0692 0.119 Uiso 1 1 calc R . .
C232 C 0.0859(4) -0.4861(10) 0.3708(6) 0.108(8) Uani 1 1 d . . .
H232 H 0.0737 -0.4698 0.3769 0.130 Uiso 1 1 calc R . .
C206 C 0.0721(4) -0.2660(10) -0.1039(5) 0.087(6) Uani 1 1 d . . .
H206 H 0.0741 -0.2477 -0.1296 0.105 Uiso 1 1 calc R . .
C13S C 0.2003(3) 0.2438(10) 0.1431(6) 0.075(5) Uiso 1 1 d . . .
C23S C 0.0359(3) -0.2321(10) 0.4298(6) 0.077(5) Uiso 1 1 d . . .
C14S C 0.1915(3) 0.1765(10) 0.1252(6) 0.093(6) Uiso 1 1 d . . .
H14A H 0.1764 0.1778 0.1198 0.139 Uiso 1 1 calc R . .
H14B H 0.1973 0.1381 0.1453 0.139 Uiso 1 1 calc R . .
H14C H 0.1948 0.1680 0.0982 0.139 Uiso 1 1 calc R . .
C29B C 0.0470(4) -0.0338(12) 0.2391(7) 0.031(5) Uiso 0.50 1 d P B 1
H29B H 0.0512 -0.0743 0.2568 0.037 Uiso 0.50 1 calc PR B 1
C158 C 0.1988(3) -0.5079(10) 0.1586(6) 0.083(6) Uani 1 1 d . . .
H158 H 0.1956 -0.5571 0.1556 0.100 Uiso 1 1 calc R . .
C235 C 0.1813(3) -0.3731(11) 0.3585(6) 0.081(5) Uani 1 1 d . . .
H235 H 0.1890 -0.3644 0.3387 0.098 Uiso 1 1 calc R . .
C236 C 0.1856(3) -0.4300(12) 0.3836(7) 0.093(6) Uani 1 1 d . . .
H236 H 0.1958 -0.4629 0.3805 0.112 Uiso 1 1 calc R . .
C24S C 0.0228(3) -0.2723(11) 0.3935(6) 0.095(6) Uiso 1 1 d . . .
H24G H 0.0223 -0.3222 0.4017 0.143 Uiso 1 1 calc R . .
H24F H 0.0286 -0.2692 0.3692 0.143 Uiso 1 1 calc R . .
H24E H 0.0088 -0.2524 0.3853 0.143 Uiso 1 1 calc R . .
N7S N 0.2072(3) 0.2972(9) 0.1569(5) 0.092(5) Uiso 1 1 d . . .
N12S N 0.0461(3) -0.2013(9) 0.4575(5) 0.094(5) Uiso 1 1 d . . .
O2A O 0.1250(3) -0.2625(10) 0.2123(6) 0.052(5) Uiso 0.50 1 d P C 1
C193 C 0.0148(3) -0.4139(10) 0.1054(7) 0.095(7) Uani 1 1 d . . .
H193 H 0.0089 -0.3694 0.1095 0.114 Uiso 1 1 calc R . .
C230 C 0.1071(6) -0.5815(11) 0.3654(7) 0.128(12) Uani 1 1 d . . .
H230 H 0.1096 -0.6313 0.3666 0.153 Uiso 1 1 calc R . .
C228 C 0.1162(3) -0.4603(9) 0.3466(6) 0.086(6) Uani 1 1 d . . .
H228 H 0.1249 -0.4290 0.3367 0.103 Uiso 1 1 calc R . .
C229 C 0.1210(4) -0.5361(13) 0.3520(6) 0.108(8) Uani 1 1 d . . .
H229 H 0.1331 -0.5547 0.3467 0.130 Uiso 1 1 calc R . .
C207 C 0.0529(4) -0.2872(12) -0.1036(6) 0.106(7) Uani 1 1 d . . .
H207 H 0.0414 -0.2802 -0.1281 0.127 Uiso 1 1 calc R . .
C27B C 0.0191(4) 0.0512(12) 0.2044(8) 0.043(6) Uiso 0.50 1 d PD B 1
H27B H 0.0051 0.0663 0.1987 0.052 Uiso 0.50 1 calc PR B 1
C237 C 0.1754(3) -0.4416(11) 0.4142(6) 0.098(7) Uani 1 1 d . . .
H237 H 0.1790 -0.4811 0.4330 0.118 Uiso 1 1 calc R . .
C226 C 0.0464(3) -0.3763(17) 0.3230(8) 0.147(12) Uani 1 1 d . . .
H226 H 0.0467 -0.3683 0.3520 0.176 Uiso 1 1 calc R . .
C23A C 0.0009(4) 0.0228(14) 0.0314(8) 0.046(6) Uiso 0.50 1 d P D 2
H23C H -0.0097 0.0386 0.0072 0.055 Uiso 0.50 1 calc PR D 2
C231 C 0.0911(6) -0.5571(12) 0.3760(7) 0.133(12) Uani 1 1 d . . .
H231 H 0.0830 -0.5885 0.3874 0.160 Uiso 1 1 calc R . .
C5A C 0.1224(3) -0.2106(11) 0.1824(6) 0.029(5) Uiso 0.50 1 d P C 1
H5A1 H 0.1313 -0.2203 0.1638 0.044 Uiso 1 1 calc R C 1
H5A2 H 0.1262 -0.1646 0.1965 0.044 Uiso 1 1 calc R C 1
H5A3 H 0.1079 -0.2094 0.1652 0.044 Uiso 1 1 calc R C 1
C223 C 0.0444(4) -0.3984(16) 0.2370(8) 0.139(10) Uani 1 1 d . . .
H223 H 0.0439 -0.4092 0.2083 0.167 Uiso 1 1 calc R . .
C5S C -0.0014(5) -0.2359(17) -0.1082(10) 0.062(8) Uiso 0.50 1 d P . .
N3S N -0.0130(4) -0.2752(15) -0.1291(9) 0.070(7) Uiso 0.50 1 d P . .
C6S C 0.0125(5) -0.1848(18) -0.0817(11) 0.075(10) Uiso 0.50 1 d P . .
H6S1 H 0.0268 -0.1950 -0.0820 0.113 Uiso 0.50 1 calc PR . .
H6S2 H 0.0115 -0.1880 -0.0523 0.113 Uiso 0.50 1 calc PR . .
H6S3 H 0.0087 -0.1368 -0.0928 0.113 Uiso 0.50 1 calc PR . .
N6S N 0.2260(4) -0.4918(16) 0.0470(10) 0.090(9) Uiso 0.50 1 d PD . .
C16S C 0.2245(4) -0.2826(17) 0.4407(10) 0.074(9) Uiso 0.50 1 d PD . .
H16A H 0.2134 -0.3178 0.4360 0.111 Uiso 1 1 calc R . .
H16B H 0.2241 -0.2595 0.4136 0.111 Uiso 1 1 calc R . .
H16C H 0.2227 -0.2468 0.4612 0.111 Uiso 1 1 calc R . .
C15S C 0.2446(4) -0.3183(19) 0.4579(12) 0.094(12) Uiso 0.50 1 d PD . .
N8S N 0.2593(4) -0.3504(18) 0.4724(11) 0.107(11) Uiso 0.50 1 d PD . .
C225 C 0.0281(4) -0.398(3) 0.2927(10) 0.24(3) Uani 1 1 d . . .
H225 H 0.0163 -0.4102 0.3021 0.291 Uiso 1 1 calc R . .
C224 C 0.0267(4) -0.403(3) 0.2521(10) 0.24(3) Uani 1 1 d . . .
H224 H 0.0134 -0.4092 0.2322 0.290 Uiso 1 1 calc R . .
C23B C 0.0004(5) 0.0719(19) 0.0574(11) 0.071(9) Uiso 0.50 1 d P E 1
H23D H -0.0099 0.1065 0.0456 0.085 Uiso 0.50 1 calc PR E 1
C24B C 0.0207(4) 0.0805(15) 0.0557(8) 0.049(7) Uiso 0.50 1 d P E 1
H24C H 0.0244 0.1225 0.0435 0.059 Uiso 0.50 1 calc PR E 1
C24A C 0.0220(4) 0.0378(14) 0.0360(8) 0.044(6) Uiso 0.50 1 d P D 2
H24D H 0.0259 0.0567 0.0123 0.053 Uiso 0.50 1 calc PR D 2
N10S N 0.1856(4) -0.3097(18) 0.5340(10) 0.099(10) Uiso 0.50 1 d PD . .
C22B C -0.0042(5) 0.0099(17) 0.0773(9) 0.050(8) Uiso 0.50 1 d P E 1
H22C H -0.0180 0.0014 0.0780 0.061 Uiso 0.50 1 calc PR E 1
C22A C -0.0038(4) -0.0172(14) 0.0646(8) 0.036(6) Uiso 0.50 1 d P D 2
H22D H -0.0177 -0.0280 0.0635 0.043 Uiso 0.50 1 calc PR D 2
C20S C 0.2255(4) -0.325(2) 0.5654(11) 0.091(12) Uiso 0.50 1 d PD . .
H20D H 0.2313 -0.3612 0.5508 0.136 Uiso 1 1 calc R . .
H20E H 0.2281 -0.3375 0.5956 0.136 Uiso 1 1 calc R . .
H20F H 0.2321 -0.2788 0.5633 0.136 Uiso 1 1 calc R . .
N1S N -0.0378(4) -0.4652(15) -0.3789(9) 0.072(7) Uiso 0.50 1 d PD . .
C1S C -0.0382(8) -0.441(2) -0.3472(11) 0.134(18) Uiso 0.50 1 d PD . .
C2S C -0.0403(10) -0.421(3) -0.3049(13) 0.19(3) Uiso 0.50 1 d PD . .
H2S1 H -0.0441 -0.3707 -0.3051 0.284 Uiso 0.50 1 calc PR . .
H2S2 H -0.0271 -0.4290 -0.2831 0.284 Uiso 0.50 1 calc PR . .
H2S3 H -0.0511 -0.4502 -0.2984 0.284 Uiso 0.50 1 calc PR . .
C11 C 0.12613(19) -0.1786(6) 0.3071(4) 0.036(3) Uani 1 1 d . . .
C135 C 0.0831(3) 0.2448(7) 0.2701(5) 0.062(4) Uani 1 1 d . B .
H135 H 0.0751 0.2750 0.2826 0.074 Uiso 1 1 calc R . .
C11S C 0.2089(4) -0.4900(15) 0.0458(10) 0.069(9) Uiso 0.50 1 d PD . .
C12S C 0.1867(4) -0.503(2) 0.0402(12) 0.088(11) Uiso 0.50 1 d PD . .
H12A H 0.1785 -0.4799 0.0141 0.133 Uiso 0.50 1 calc PR . .
H12B H 0.1828 -0.4846 0.0648 0.133 Uiso 0.50 1 calc PR . .
H12C H 0.1841 -0.5547 0.0379 0.133 Uiso 0.50 1 calc PR . .
C28B C 0.0266(4) -0.0065(12) 0.2303(8) 0.123(8) Uiso 1 1 d D B 1
H28B H 0.0173 -0.0296 0.2433 0.147 Uiso 1 1 calc R B 1
C10S C 0.1580(5) -0.1527(15) -0.0792(10) 0.068(9) Uiso 0.50 1 d PD . .
H10A H 0.1513 -0.1123 -0.0967 0.102 Uiso 0.50 1 calc PR . .
H10B H 0.1730 -0.1511 -0.0756 0.102 Uiso 0.50 1 calc PR . .
H10C H 0.1554 -0.1503 -0.0512 0.102 Uiso 0.50 1 calc PR . .
C9S C 0.1495(5) -0.2196(17) -0.1007(12) 0.093(12) Uiso 0.50 1 d PD . .
N5S N 0.1462(7) -0.2709(18) -0.1202(14) 0.151(17) Uiso 0.50 1 d PD . .
C25A C 0.0493(3) 0.0726(8) 0.1850(5) 0.047(10) Uiso 0.50 1 d PG B 2
C26A C 0.0295(3) 0.1014(9) 0.1732(5) 0.081(13) Uiso 0.50 1 d PG B 2
H26A H 0.0266 0.1425 0.1556 0.098 Uiso 0.50 1 calc PR B 2
C27A C 0.0138(3) 0.0701(10) 0.1871(5) 0.113(16) Uiso 0.50 1 d PG B 2
H27A H 0.0003 0.0898 0.1790 0.136 Uiso 0.50 1 calc PR B 2
C28A C 0.0180(3) 0.0100(10) 0.2129(5) 0.093(12) Uiso 0.50 1 d PG B 2
H28A H 0.0073 -0.0115 0.2224 0.111 Uiso 0.50 1 calc PR B 2
C29A C 0.0379(3) -0.0189(10) 0.2247(4) 0.088(13) Uiso 0.50 1 d PG B 2
H29A H 0.0407 -0.0600 0.2423 0.105 Uiso 0.50 1 calc PR B 2
C30A C 0.0535(3) 0.0125(9) 0.2108(4) 0.048(9) Uiso 0.50 1 d PG B 2
H30E H 0.0671 -0.0072 0.2189 0.058 Uiso 0.50 1 calc PR B 2
C7S C 0.0439(4) -0.1105(13) -0.1749(4) 0.146(10) Uiso 1 1 d GD . .
C8SB C 0.0276(4) -0.1103(12) -0.1525(4) 0.111(14) Uiso 0.50 1 d PGD B 1
H8S1 H 0.0210 -0.1571 -0.1553 0.166 Uiso 0.50 1 calc PR B 1
H8S2 H 0.0172 -0.0741 -0.1653 0.166 Uiso 0.50 1 calc PR B 1
H8S3 H 0.0339 -0.0994 -0.1222 0.166 Uiso 0.50 1 calc PR B 1
N4SB N 0.0586(5) -0.099(2) -0.1850(13) 0.156(18) Uiso 0.50 1 d PD B 1
C21S C 0.2810(8) -0.660(3) 0.6126(19) 0.18(3) Uiso 0.50 1 d PD . .
N11S N 0.2873(9) -0.706(2) 0.6349(17) 0.20(2) Uiso 0.50 1 d PD . .
C22S C 0.2747(7) -0.597(3) 0.5855(10) 0.18(3) Uiso 0.50 1 d PGD . .
H22E H 0.2801 -0.6005 0.5606 0.273 Uiso 0.50 1 calc PR . .
H22F H 0.2803 -0.5543 0.6020 0.273 Uiso 0.50 1 calc PR . .
H22G H 0.2596 -0.5940 0.5758 0.273 Uiso 0.50 1 calc PR . .
N9SB N 0.2149(12) -0.609(5) 0.3767(16) 0.14(3) Uiso 0.25 1 d PD F 1
N4SA N 0.0395(7) -0.1628(14) -0.1930(11) 0.136(15) Uiso 0.50 1 d PD B 2
N2S N 0.0000 -0.233(4) -0.2500 0.25(4) Uiso 0.50 2 d SPD . .
C3S C 0.0162(4) -0.256(2) -0.2370(16) 0.049(13) Uiso 0.25 1 d PD . .
C8SA C 0.0484(4) -0.0365(13) -0.1606(4) 0.25(4) Uiso 0.50 1 d PGD B 2
H8S4 H 0.0456 -0.0050 -0.1855 0.381 Uiso 0.50 1 calc PR B 2
H8S5 H 0.0630 -0.0322 -0.1439 0.381 Uiso 0.50 1 calc PR B 2
H8S6 H 0.0395 -0.0229 -0.1427 0.381 Uiso 0.50 1 calc PR B 2
C4S C 0.0381(5) -0.276(3) -0.219(2) 0.074(19) Uiso 0.25 1 d PD . .
H4S1 H 0.0469 -0.2336 -0.2177 0.111 Uiso 0.50 1 calc PR . .
H4S2 H 0.0419 -0.3121 -0.2367 0.111 Uiso 0.50 1 calc PR . .
H4S3 H 0.0402 -0.2943 -0.1898 0.111 Uiso 0.50 1 calc PR . .
C18B C 0.2352(6) -0.653(2) 0.4527(12) 0.028(9) Uiso 0.25 1 d PD F 1
H18A H 0.2449 -0.6133 0.4587 0.041 Uiso 0.50 1 calc PR F 1
H18B H 0.2424 -0.6961 0.4472 0.041 Uiso 0.50 1 calc PR F 1
H18C H 0.2299 -0.6615 0.4774 0.041 Uiso 0.50 1 calc PR F 1
C17S C 0.217(3) -0.636(12) 0.4125(16) 0.38(13) Uiso 0.25 1 d PD F 1
O1A O 0.1576(4) -0.4674(9) 0.2541(9) 0.116(3) Uiso 0.50 1 d PD C 1
C1A C 0.1692(4) -0.5052(12) 0.2307(7) 0.067(9) Uiso 0.50 1 d PD C 1
H1A1 H 0.1812 -0.4772 0.2283 0.080 Uiso 0.50 1 calc PR C 1
H1A2 H 0.1604 -0.5174 0.2016 0.080 Uiso 0.50 1 calc PR C 1
C4A C 0.1511(4) -0.5172(12) 0.2807(7) 0.062(8) Uiso 0.50 1 d PD C 1
H4A1 H 0.1360 -0.5117 0.2774 0.074 Uiso 0.50 1 calc PR C 1
H4A2 H 0.1587 -0.5092 0.3110 0.074 Uiso 0.50 1 calc PR C 1
C2A C 0.1760(3) -0.5718(11) 0.2578(8) 0.066(8) Uiso 0.50 1 d PD C 1
H2A1 H 0.1808 -0.6096 0.2417 0.079 Uiso 0.50 1 calc PR C 1
H2A2 H 0.1870 -0.5612 0.2844 0.079 Uiso 0.50 1 calc PR C 1
C3A C 0.1556(4) -0.5915(9) 0.2667(9) 0.078(10) Uiso 0.50 1 d PD C 1
H3A1 H 0.1574 -0.6271 0.2898 0.094 Uiso 0.50 1 calc PR C 1
H3A2 H 0.1450 -0.6079 0.2408 0.094 Uiso 0.50 1 calc PR C 1
C26S C 0.0407(6) -0.388(2) -0.3009(14) 0.105(14) Uiso 0.50 1 d PD . .
H26C H 0.0492 -0.3683 -0.2738 0.158 Uiso 0.50 1 calc PR . .
H26D H 0.0396 -0.3528 -0.3237 0.158 Uiso 0.50 1 calc PR . .
H26E H 0.0472 -0.4313 -0.3077 0.158 Uiso 0.50 1 calc PR . .
N13S N 0.0037(8) -0.412(4) -0.294(3) 0.31(4) Uiso 0.50 1 d PD . .
C25S C 0.0199(8) -0.404(4) -0.297(3) 0.22(3) Uiso 0.50 1 d PD . .
C19S C 0.2030(4) -0.3189(17) 0.5453(9) 0.068(9) Uiso 0.50 1 d PD . .
Cl1A Cl 0.1550(2) -0.4834(4) 0.2456(4) 0.116(3) Uiso 0.50 1 d PD C 2
O1S O 0.2354(4) -0.5799(13) 0.3980(7) 0.079(7) Uiso 0.50 1 d PD G 2
C27S C 0.2434(8) -0.6428(19) 0.4214(15) 0.131(17) Uiso 0.50 1 d PD G 2
H27C H 0.2443 -0.6359 0.4516 0.196 Uiso 0.50 1 calc PR G 2
H27D H 0.2573 -0.6528 0.4186 0.196 Uiso 0.50 1 calc PR G 2
H27E H 0.2342 -0.6829 0.4100 0.196 Uiso 0.50 1 calc PR G 2
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'
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'
Re Re -1.0185 7.2310 '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'
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_3
C2 Re1 C1 85.1(4) .
C2 Re1 C3 86.1(4) .
C1 Re1 C3 86.2(5) .
C2 Re1 P3 93.8(3) .
C1 Re1 P3 96.8(3) .
C3 Re1 P3 177.0(3) .
C2 Re1 P1 95.7(3) .
C1 Re1 P1 176.9(3) .
C3 Re1 P1 90.9(3) .
P3 Re1 P1 86.10(10) .
C2 Re1 P2 175.8(3) .
C1 Re1 P2 91.3(3) .
C3 Re1 P2 95.9(3) .
P3 Re1 P2 84.41(10) .
P1 Re1 P2 88.00(10) .
C5 Re2 C6 87.3(4) .
C5 Re2 C4 86.8(5) .
C6 Re2 C4 87.0(5) .
C5 Re2 P4 90.6(4) .
C6 Re2 P4 95.4(3) .
C4 Re2 P4 176.5(3) .
C5 Re2 P5 176.9(4) .
C6 Re2 P5 90.9(3) .
C4 Re2 P5 95.6(4) .
P4 Re2 P5 86.99(11) .
C5 Re2 P6 95.1(3) .
C6 Re2 P6 176.6(3) .
C4 Re2 P6 90.8(3) .
P4 Re2 P6 86.99(11) .
P5 Re2 P6 86.75(11) .
C8 Re3 C7 85.4(5) .
C8 Re3 C9 87.1(5) .
C7 Re3 C9 85.3(5) .
C8 Re3 P8 178.1(4) .
C7 Re3 P8 92.9(3) .
C9 Re3 P8 93.6(4) .
C8 Re3 P9 93.5(4) .
C7 Re3 P9 95.7(3) .
C9 Re3 P9 178.8(4) .
P8 Re3 P9 85.82(12) .
C8 Re3 P7 94.4(3) .
C7 Re3 P7 176.9(3) .
C9 Re3 P7 91.6(4) .
P8 Re3 P7 87.37(12) .
P9 Re3 P7 87.31(11) .
C11 Re4 C12 86.3(5) .
C11 Re4 C10 86.6(5) .
C12 Re4 C10 84.8(5) .
C11 Re4 P10 94.6(3) .
C12 Re4 P10 92.6(3) .
C10 Re4 P10 177.1(4) .
C11 Re4 P12 91.1(4) .
C12 Re4 P12 177.2(4) .
C10 Re4 P12 94.0(4) .
P10 Re4 P12 88.60(11) .
C11 Re4 P11 177.2(4) .
C12 Re4 P11 96.4(4) .
C10 Re4 P11 92.9(4) .
P10 Re4 P11 86.03(13) .
P12 Re4 P11 86.11(12) .
N7 Fe2 N12 107.8(5) .
N7 Fe2 N1 106.2(4) .
N12 Fe2 N1 104.0(4) .
N7 Fe2 Cl2 112.0(4) .
N12 Fe2 Cl2 112.8(3) .
N1 Fe2 Cl2 113.5(3) .
N5 Fe3 N11 104.7(5) .
N5 Fe3 N2 106.2(4) .
N11 Fe3 N2 107.6(4) .
N5 Fe3 Cl3 113.5(3) .
N11 Fe3 Cl3 113.4(3) .
N2 Fe3 Cl3 111.0(3) .
N6 Fe4 N8 107.5(5) .
N6 Fe4 N3 105.3(5) .
N8 Fe4 N3 106.9(4) .
N6 Fe4 Cl4 113.0(4) .
N8 Fe4 Cl4 110.4(3) .
N3 Fe4 Cl4 113.3(3) .
C107 P1 C22 104.4(5) .
C107 P1 C101 97.6(5) .
C22 P1 C101 102.6(5) .
C107 P1 Re1 117.4(4) .
C22 P1 Re1 112.5(4) .
C101 P1 Re1 120.0(4) .
C209 P10 C52 103.1(6) .
C209 P10 C215 97.6(6) .
C52 P10 C215 103.8(6) .
C209 P10 Re4 119.0(4) .
C52 P10 Re4 110.7(4) .
C215 P10 Re4 120.3(5) .
C167 P6 C34 102.9(6) .
C167 P6 C161 97.1(6) .
C34 P6 C161 103.8(6) .
C167 P6 Re2 118.0(4) .
C34 P6 Re2 111.2(4) .
C161 P6 Re2 121.3(5) .
C113 P2 C23 104.1(5) .
C113 P2 C119 99.9(5) .
C23 P2 C119 102.4(6) .
C113 P2 Re1 117.8(4) .
C23 P2 Re1 110.1(4) .
C119 P2 Re1 120.3(4) .
C143 P4 C32 105.4(5) .
C143 P4 C137 97.5(5) .
C32 P4 C137 103.1(6) .
C143 P4 Re2 117.1(4) .
C32 P4 Re2 111.6(4) .
C137 P4 Re2 120.1(4) .
C25A P3 C131 101.7(6) .
C25A P3 C25B 13.6(9) .
C131 P3 C25B 97.3(8) .
C25A P3 C24 96.9(7) .
C131 P3 C24 102.0(6) .
C25B P3 C24 110.4(10) .
C25A P3 Re1 119.8(5) .
C131 P3 Re1 121.0(4) .
C25B P3 Re1 113.3(7) .
C24 P3 Re1 111.6(4) .
C155 P5 C149 98.1(6) .
C155 P5 C33 104.9(6) .
C149 P5 C33 102.6(6) .
C155 P5 Re2 117.6(4) .
C149 P5 Re2 121.0(4) .
C33 P5 Re2 110.4(4) .
C233 P12 C239 98.2(6) .
C233 P12 C54 105.0(7) .
C239 P12 C54 102.9(6) .
C233 P12 Re4 116.4(5) .
C239 P12 Re4 120.8(5) .
C54 P12 Re4 111.4(4) .
C185 P8 C191 98.2(6) .
C185 P8 C43 106.5(6) .
C191 P8 C43 102.4(6) .
C185 P8 Re3 117.3(4) .
C191 P8 Re3 120.1(4) .
C43 P8 Re3 110.5(4) .
C44 P9 C197 102.5(7) .
C44 P9 C203 102.3(7) .
C197 P9 C203 97.8(6) .
C44 P9 Re3 111.2(4) .
C197 P9 Re3 118.7(4) .
C203 P9 Re3 121.5(6) .
C173 P7 C42 106.0(6) .
C173 P7 C179 97.2(6) .
C42 P7 C179 100.7(6) .
C173 P7 Re3 117.6(4) .
C42 P7 Re3 111.2(4) .
C179 P7 Re3 121.6(5) .
C221 P11 C227 96.7(8) .
C221 P11 C53 104.9(8) .
C227 P11 C53 102.4(7) .
C221 P11 Re4 117.0(5) .
C227 P11 Re4 121.8(7) .
C53 P11 Re4 111.6(4) .
N6 C6 Re2 175.5(10) .
N3 C3 Re1 177.8(11) .
N2 C2 Re1 175.0(11) .
N5 C5 Re2 177.1(11) .
N8 C8 Re3 174.5(11) .
N12 C12 Re4 174.4(11) .
C2 N2 Fe3 163.8(10) .
N9 C9 Re3 176.8(13) .
C101 C102 C103 121.1(13) .
N1 C1 Re1 175.1(11) .
C7 N7 Fe2 171.6(10) .
C3 N3 Fe4 166.9(10) .
C12 N12 Fe2 176.7(11) .
C1 N1 Fe2 174.2(10) .
C103 C104 C105 121.5(11) .
C144 C143 C148 119.2(11) .
C144 C143 P4 116.8(8) .
C148 C143 P4 124.0(10) .
C114 C113 C118 117.9(11) .
C114 C113 P2 117.9(9) .
C118 C113 P2 124.2(9) .
C186 C185 C190 119.3(12) .
C186 C185 P8 114.9(10) .
C190 C185 P8 125.8(10) .
C31 C32 P4 116.9(8) .
N4 C4 Re2 172.1(12) .
N7 C7 Re3 173.3(11) .
C210 C211 C212 117.4(11) .
N10 C10 Re4 174.6(15) .
C214 C209 C210 119.4(11) .
C214 C209 P10 123.0(9) .
C210 C209 P10 117.6(9) .
C8 N8 Fe4 167.2(11) .
C141 C142 C137 120.4(12) .
C117 C118 C113 121.2(12) .
C137 C138 C139 120.8(12) .
C21 C22 P1 115.2(7) .
C6 N6 Fe4 165.7(11) .
C101 C106 C105 120.4(11) .
C178 C173 C174 119.0(14) .
C178 C173 P7 125.5(12) .
C174 C173 P7 115.4(10) .
C31 C34 P6 115.7(9) .
C108 C107 C112 117.2(11) .
C108 C107 P1 116.9(9) .
C112 C107 P1 125.9(10) .
C21 C24 P3 116.3(8) .
C11 N11 Fe3 167.0(10) .
C162 C161 C166 117.4(13) .
C162 C161 P6 122.0(10) .
C166 C161 P6 120.4(11) .
C138 C137 C142 119.5(12) .
C138 C137 P4 121.5(10) .
C142 C137 P4 118.8(9) .
C134 C133 C132 119.9(15) .
C5 N5 Fe3 167.4(11) .
C109 C108 C107 122.1(11) .
C20 C21 C23 105.3(9) .
C20 C21 C22 109.6(10) .
C23 C21 C22 112.5(10) .
C20 C21 C24 105.5(10) .
C23 C21 C24 113.0(10) .
C22 C21 C24 110.6(9) .
C220 C215 C216 117.5(13) .
C220 C215 P10 120.5(12) .
C216 C215 P10 121.9(11) .
C147 C148 C143 118.2(12) .
C41 C42 P7 114.9(9) .
C189 C190 C185 121.1(12) .
C51 C53 P11 114.8(9) .
C145 C144 C143 121.3(11) .
C211 C210 C209 121.4(11) .
C41 C43 P8 114.8(8) .
C116 C115 C114 119.3(13) .
C102 C101 C106 118.5(11) .
C102 C101 P1 121.0(9) .
C106 C101 P1 120.2(9) .
C41 C44 P9 116.2(9) .
C113 C114 C115 122.0(11) .
C190 C189 C188 119.3(12) .
C111 C112 C107 122.3(12) .
C202 C197 C198 120.0(14) .
C202 C197 P9 124.1(11) .
C198 C197 P9 115.9(12) .
C30 C31 C32 106.7(11) .
C30 C31 C33 107.4(10) .
C32 C31 C33 113.3(11) .
C30 C31 C34 106.3(10) .
C32 C31 C34 110.6(10) .
C33 C31 C34 112.0(10) .
C31 C33 P5 117.2(9) .
C165 C164 C163 121.7(14) .
C51 C52 P10 115.4(9) .
C24A C119 C120 113.6(16) .
C24A C119 C24B 43.8(14) .
C120 C119 C24B 115.2(15) .
C24A C119 P2 118.5(14) .
C120 C119 P2 120.7(10) .
C24B C119 P2 121.3(14) .
C180 C179 C184 120.4(13) .
C180 C179 P7 120.9(10) .
C184 C179 P7 118.3(11) .
C228 C227 C232 118.5(18) .
C228 C227 P11 124.1(14) .
C232 C227 P11 117.1(17) .
C140 C139 C138 119.4(12) .
C146 C147 C148 122.8(13) .
C213 C214 C209 120.8(12) .
C21 C23 P2 115.7(8) .
C208 C203 C204 118.1(15) .
C208 C203 P9 122.0(15) .
C204 C203 P9 119.9(11) .
C149 C150 C151 121.8(12) .
C119 C120 C121 122.0(13) .
C182 C181 C180 119.8(15) .
C144 C145 C146 120.2(13) .
C142 C141 C140 120.4(13) .
C51 C54 P12 114.8(9) .
C192 C191 C196 117.1(14) .
C192 C191 P8 123.6(11) .
C196 C191 P8 118.9(11) .
C111 C110 C109 122.0(13) .
C195 C196 C191 119.4(16) .
C112 C111 C110 119.1(13) .
C108 C109 C110 117.3(13) .
C22A C121 C22B 29.1(14) .
C22A C121 C120 121.6(17) .
C22B C121 C120 120.2(17) .
C131 C132 C133 121.0(13) .
C139 C140 C141 119.6(13) .
C104 C103 C102 120.2(13) .
C147 C146 C145 118.3(13) .
C164 C163 C162 117.9(15) .
C238 C233 C234 118.0(14) .
C238 C233 P12 125.9(12) .
C234 C233 P12 116.0(11) .
C179 C184 C183 118.9(15) .
C164 C165 C166 120.1(14) .
C149 C154 C153 119.4(16) .
C40 C41 C42 108.1(11) .
C40 C41 C44 105.7(11) .
C42 C41 C44 112.2(11) .
C40 C41 C43 106.0(11) .
C42 C41 C43 112.1(11) .
C44 C41 C43 112.3(11) .
C30B C25B C26B 121(2) .
C30B C25B P3 119.5(18) .
C26B C25B P3 120(2) .
C150 C149 C154 119.0(13) .
C150 C149 P5 122.6(10) .
C154 C149 P5 118.2(11) .
C132 C131 C136 119.9(12) .
C132 C131 P3 121.1(9) .
C136 C131 P3 118.9(11) .
C235 C234 C233 120.0(16) .
C215 C216 C217 121.0(16) .
C240 C239 C244 118.1(13) .
C240 C239 P12 122.0(10) .
C244 C239 P12 119.9(11) .
C183 C182 C181 119.4(15) .
C50 C51 C54 105.9(10) .
C50 C51 C52 105.1(11) .
C54 C51 C52 114.2(11) .
C50 C51 C53 107.1(11) .
C54 C51 C53 111.2(11) .
C52 C51 C53 112.7(10) .
C165 C166 C161 121.2(15) .
C218 C217 C216 120.6(16) .
C217 C218 C219 118.1(15) .
C191 C192 C193 123.4(16) .
C233 C238 C237 121.1(17) .
C133 C134 C135 119.2(13) .
C27B C26B C25B 120(2) .
C185 C186 C187 121.3(13) .
C104 C105 C106 118.4(11) .
C218 C219 C220 121.3(16) .
C188 C187 C186 118.6(13) .
C179 C180 C181 120.1(14) .
C161 C162 C163 121.6(13) .
C187 C188 C189 120.4(13) .
C193 C194 C195 119.9(18) .
C226 C221 C222 118.7(18) .
C226 C221 P11 122.9(15) .
C222 C221 P11 118.4(15) .
C172 C167 C168 119.1(12) .
C172 C167 P6 124.5(10) .
C168 C167 P6 116.4(10) .
C160 C155 C156 116.7(13) .
C160 C155 P5 125.3(11) .
C156 C155 P5 117.9(10) .
C115 C116 C117 119.2(12) .
C167 C168 C169 120.7(13) .
C203 C204 C205 120.6(15) .
C155 C156 C157 123.2(14) .
C175 C174 C173 120.9(13) .
C167 C172 C171 120.9(13) .
C199 C198 C197 118.8(17) .
C151 C152 C153 122.7(16) .
C118 C117 C116 120.3(12) .
C239 C244 C243 118.4(15) .
C198 C199 C200 120.9(17) .
C173 C178 C177 120.0(14) .
C239 C240 C241 122.7(14) .
C242 C243 C244 121.0(15) .
C242 C241 C240 116.8(16) .
C131 C136 C135 118.2(15) .
C170 C171 C172 118.5(16) .
C158 C159 C160 119.8(16) .
C206 C205 C204 117.0(18) .
C152 C151 C150 118.3(15) .
C170 C169 C168 119.7(13) .
C155 C160 C159 121.9(15) .
N10 Fe1 N9 119.1(6) .
N10 Fe1 N4 118.4(6) .
N9 Fe1 N4 111.9(5) .
N10 Fe1 O1A 95.3(8) .
N9 Fe1 O1A 111.4(9) .
N4 Fe1 O1A 96.3(8) .
N10 Fe1 Cl1A 99.5(6) .
N9 Fe1 Cl1A 101.3(5) .
N4 Fe1 Cl1A 102.3(5) .
O1A Fe1 Cl1A 10.3(11) .
N10 Fe1 O2A 73.0(7) .
N9 Fe1 O2A 81.8(6) .
N4 Fe1 O2A 82.7(6) .
O1A Fe1 O2A 165.8(9) .
Cl1A Fe1 O2A 172.5(6) .
C4 N4 Fe1 161.1(12) .
C9 N9 Fe1 162.5(12) .
C10 N10 Fe1 152.2(16) .
C182 C183 C184 121.4(16) .
C201 C200 C199 119.5(16) .
C29B C30B C25B 121(2) .
C201 C202 C197 118.8(18) .
C243 C242 C241 123.0(16) .
C214 C213 C212 119.6(13) .
C215 C220 C219 121.5(16) .
C176 C175 C174 118.3(14) .
C194 C195 C196 120.2(17) .
C200 C201 C202 122(2) .
C169 C170 C171 121.0(14) .
C152 C153 C154 118.6(16) .
C158 C157 C156 118.2(16) .
C176 C177 C178 119.7(15) .
C221 C222 C223 123(2) .
C211 C212 C213 121.4(13) .
C177 C176 C175 122.0(15) .
C207 C208 C203 123(2) .
C231 C232 C227 121(3) .
C207 C206 C205 121.7(17) .
N7S C13S C14S 179(2) .
N12S C23S C24S 179(2) .
C30B C29B C28B 117(2) .
C159 C158 C157 120.2(17) .
C236 C235 C234 121.2(18) .
C235 C236 C237 120.4(17) .
C5A O2A Fe1 137.4(15) .
C194 C193 C192 119.9(18) .
C231 C230 C229 122(2) .
C227 C228 C229 118(2) .
C230 C229 C228 119(2) .
C208 C207 C206 120.0(19) .
C28B C27B C26B 117(3) .
C236 C237 C238 119.2(18) .
C221 C226 C225 118(2) .
C24A C23A C22A 117(2) .
C230 C231 C232 120(3) .
C222 C223 C224 115(2) .
N3S C5S C6S 178(4) .
N8S C15S C16S 174(4) .
C224 C225 C226 122(3) .
C225 C224 C223 122(2) .
C24B C23B C22B 117(3) .
C23B C24B C119 121(3) .
C119 C24A C23A 122(2) .
C121 C22B C23B 121(3) .
C121 C22A C23A 119(2) .
N1S C1S C2S 170(4) .
N11 C11 Re4 178.6(11) .
C134 C135 C136 121.8(14) .
N6S C11S C12S 167(3) .
C27B C28B C29B 125(2) .
N5S C9S C10S 167(3) .
C26A C25A C30A 120.0 .
C26A C25A P3 127.5(5) .
C30A C25A P3 112.5(5) .
C25A C26A C27A 120.0 .
C28A C27A C26A 120.0 .
C29A C28A C27A 120.0 .
C28A C29A C30A 120.0 .
C29A C30A C25A 120.0 .
N4SA C7S N4SB 98(3) .
N4SA C7S C8SA 168(2) .
N4SB C7S C8SA 78(2) .
N4SA C7S C8SB 98(3) .
N4SB C7S C8SB 163.7(18) .
C8SA C7S C8SB 87.2 .
N11S C21S C22S 174(6) .
C3S N2S C3S 135(8) 2_554
N2S C3S C4S 172(5) .
N9SB C17S C18B 136(10) .
C4A O1A C1A 107.9(3) .
C4A O1A Fe1 126.7(14) .
C1A O1A Fe1 117.7(15) .
O1A C1A C2A 102.6(4) .
O1A C4A C3A 107.4(4) .
C3A C2A C1A 99.8(4) .
C2A C3A C4A 95.8(4) .
N13S C25S C26S 175(7) .
N10S C19S C20S 172(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C2 2.004(12) .
Re1 C1 2.017(12) .
Re1 C3 2.037(13) .
Re1 P3 2.401(3) .
Re1 P1 2.409(3) .
Re1 P2 2.412(3) .
Re2 C5 2.017(12) .
Re2 C6 2.037(14) .
Re2 C4 2.053(14) .
Re2 P4 2.393(3) .
Re2 P5 2.403(3) .
Re2 P6 2.408(3) .
Re3 C8 2.012(13) .
Re3 C7 2.016(14) .
Re3 C9 2.034(13) .
Re3 P8 2.388(3) .
Re3 P9 2.390(3) .
Re3 P7 2.407(3) .
Re4 C11 1.995(13) .
Re4 C12 2.035(14) .
Re4 C10 2.036(16) .
Re4 P10 2.389(3) .
Re4 P12 2.395(4) .
Re4 P11 2.400(4) .
Fe2 N7 1.905(10) .
Fe2 N12 1.915(10) .
Fe2 N1 1.929(10) .
Fe2 Cl2 2.209(4) .
Fe3 N5 1.922(10) .
Fe3 N11 1.932(11) .
Fe3 N2 1.944(11) .
Fe3 Cl3 2.224(5) .
Fe4 N6 1.918(11) .
Fe4 N8 1.926(12) .
Fe4 N3 1.936(10) .
Fe4 Cl4 2.221(5) .
P1 C107 1.817(12) .
P1 C22 1.835(12) .
P1 C101 1.855(11) .
P10 C209 1.849(13) .
P10 C52 1.849(12) .
P10 C215 1.857(13) .
P6 C167 1.843(12) .
P6 C34 1.851(12) .
P6 C161 1.853(14) .
P2 C113 1.835(11) .
P2 C23 1.840(12) .
P2 C119 1.859(12) .
P4 C143 1.836(12) .
P4 C32 1.856(12) .
P4 C137 1.867(13) .
P3 C25A 1.822(17) .
P3 C131 1.857(12) .
P3 C25B 1.86(2) .
P3 C24 1.866(13) .
P5 C155 1.834(13) .
P5 C149 1.836(13) .
P5 C33 1.855(13) .
P12 C233 1.838(15) .
P12 C239 1.847(13) .
P12 C54 1.856(13) .
P8 C185 1.852(12) .
P8 C191 1.856(15) .
P8 C43 1.861(13) .
P9 C44 1.845(13) .
P9 C197 1.849(14) .
P9 C203 1.858(15) .
P7 C173 1.837(15) .
P7 C42 1.850(13) .
P7 C179 1.877(13) .
P11 C221 1.822(17) .
P11 C227 1.833(17) .
P11 C53 1.856(15) .
C6 N6 1.151(15) .
C3 N3 1.153(15) .
C2 N2 1.169(15) .
C5 N5 1.154(15) .
C8 N8 1.161(15) .
C12 N12 1.138(15) .
C9 N9 1.134(16) .
C102 C101 1.369(17) .
C102 C103 1.372(17) .
C1 N1 1.145(14) .
N7 C7 1.168(15) .
C104 C103 1.348(19) .
C104 C105 1.366(18) .
C143 C144 1.381(17) .
C143 C148 1.396(16) .
C113 C114 1.361(17) .
C113 C118 1.380(16) .
C185 C186 1.370(17) .
C185 C190 1.375(17) .
C32 C31 1.537(18) .
C4 N4 1.134(15) .
C211 C210 1.385(18) .
C211 C212 1.396(19) .
C10 N10 1.152(18) .
C209 C214 1.377(17) .
C209 C210 1.398(16) .
C142 C141 1.366(18) .
C142 C137 1.377(17) .
C118 C117 1.352(17) .
C138 C137 1.352(16) .
C138 C139 1.404(17) .
C22 C21 1.551(17) .
C106 C101 1.387(16) .
C106 C105 1.406(15) .
C173 C178 1.373(18) .
C173 C174 1.398(19) .
C34 C31 1.560(15) .
C107 C108 1.397(17) .
C107 C112 1.403(16) .
C24 C21 1.561(16) .
N11 C11 1.183(15) .
C161 C162 1.392(19) .
C161 C166 1.395(18) .
C30 C31 1.533(17) .
C133 C134 1.37(2) .
C133 C132 1.398(17) .
C108 C109 1.395(18) .
C21 C20 1.520(16) .
C21 C23 1.548(15) .
C215 C220 1.340(19) .
C215 C216 1.374(19) .
C148 C147 1.392(18) .
C42 C41 1.550(19) .
C190 C189 1.366(18) .
C53 C51 1.557(18) .
C144 C145 1.380(16) .
C43 C41 1.562(18) .
C115 C116 1.364(18) .
C115 C114 1.379(17) .
C44 C41 1.557(18) .
C189 C188 1.397(19) .
C112 C111 1.366(18) .
C197 C202 1.39(2) .
C197 C198 1.42(2) .
C31 C33 1.547(18) .
C164 C165 1.35(2) .
C164 C163 1.38(2) .
C52 C51 1.553(17) .
C119 C24A 1.33(3) .
C119 C120 1.343(17) .
C119 C24B 1.46(3) .
C179 C180 1.373(19) .
C179 C184 1.375(19) .
C227 C228 1.38(3) .
C227 C232 1.46(3) .
C139 C140 1.360(18) .
C147 C146 1.37(2) .
C214 C213 1.359(18) .
C203 C208 1.36(2) .
C203 C204 1.40(2) .
C150 C149 1.381(18) .
C150 C151 1.402(18) .
C120 C121 1.390(18) .
C181 C182 1.38(2) .
C181 C180 1.40(2) .
C145 C146 1.383(18) .
C141 C140 1.384(18) .
C40 C41 1.532(18) .
C54 C51 1.552(18) .
C191 C192 1.337(18) .
C191 C196 1.43(2) .
C110 C111 1.37(2) .
C110 C109 1.405(19) .
C196 C195 1.39(2) .
C121 C22A 1.25(3) .
C121 C22B 1.35(3) .
C132 C131 1.371(18) .
C163 C162 1.401(19) .
C233 C238 1.37(2) .
C233 C234 1.40(2) .
C184 C183 1.39(2) .
C165 C166 1.38(2) .
C154 C149 1.39(2) .
C154 C153 1.41(2) .
C25B C30B 1.39(4) .
C25B C26B 1.42(3) .
C131 C136 1.394(18) .
C234 C235 1.38(2) .
C216 C217 1.402(19) .
C239 C240 1.371(19) .
C239 C244 1.389(18) .
C182 C183 1.37(2) .
C51 C50 1.538(17) .
C217 C218 1.33(2) .
C218 C219 1.37(2) .
C192 C193 1.36(2) .
C238 C237 1.39(2) .
C134 C135 1.38(2) .
C26B C27B 1.39(3) .
C186 C187 1.388(18) .
C219 C220 1.38(2) .
C187 C188 1.382(19) .
C194 C193 1.36(3) .
C194 C195 1.37(2) .
C221 C226 1.38(3) .
C221 C222 1.38(2) .
C167 C172 1.364(18) .
C167 C168 1.376(17) .
C155 C160 1.373(19) .
C155 C156 1.375(19) .
C116 C117 1.388(19) .
C168 C169 1.393(18) .
C204 C205 1.43(2) .
C156 C157 1.39(2) .
C174 C175 1.391(19) .
C172 C171 1.41(2) .
C198 C199 1.36(2) .
C152 C151 1.33(2) .
C152 C153 1.40(2) .
C244 C243 1.43(2) .
C199 C200 1.41(3) .
C178 C177 1.40(2) .
C240 C241 1.410(19) .
C243 C242 1.31(2) .
C241 C242 1.36(2) .
C136 C135 1.40(2) .
C171 C170 1.38(2) .
C159 C158 1.37(2) .
C159 C160 1.38(2) .
C205 C206 1.38(2) .
C169 C170 1.36(2) .
Fe1 N10 1.911(15) .
Fe1 N9 1.942(12) .
Fe1 N4 1.942(12) .
Fe1 O1A 2.105(19) .
Fe1 Cl1A 2.243(5) .
Fe1 O2A 2.381(19) .
C200 C201 1.34(3) .
C30B C29B 1.35(3) .
C202 C201 1.38(2) .
C213 C212 1.396(19) .
C175 C176 1.37(2) .
C157 C158 1.37(2) .
C177 C176 1.36(2) .
C222 C223 1.39(3) .
C208 C207 1.35(3) .
C232 C231 1.38(3) .
C206 C207 1.36(3) .
C13S N7S 1.15(2) .
C13S C14S 1.45(2) .
C23S N12S 1.13(2) .
C23S C24S 1.47(3) .
C29B C28B 1.42(3) .
C235 C236 1.33(3) .
C236 C237 1.38(3) .
O2A C5A 1.36(3) .
C230 C231 1.31(4) .
C230 C229 1.42(3) .
C228 C229 1.46(3) .
C27B C28B 1.380(5) .
C226 C225 1.41(3) .
C23A C24A 1.41(4) .
C23A C22A 1.43(3) .
C223 C224 1.41(4) .
C5S N3S 1.15(4) .
C5S C6S 1.44(4) .
N6S C11S 1.141(5) .
C16S C15S 1.471(4) .
C15S N8S 1.138(5) .
C225 C224 1.30(4) .
C23B C24B 1.39(4) .
C23B C22B 1.41(4) .
N10S C19S 1.137(5) .
C20S C19S 1.472(5) .
N1S C1S 1.138(5) .
C1S C2S 1.474(5) .
C11S C12S 1.473(5) .
C10S C9S 1.476(5) .
C9S N5S 1.143(5) .
C25A C26A 1.3900 .
C25A C30A 1.3900 .
C26A C27A 1.3900 .
C27A C28A 1.3900 .
C28A C29A 1.3900 .
C29A C30A 1.3900 .
C7S N4SA 1.143(4) .
C7S N4SB 1.144(5) .
C7S C8SA 1.4734 .
C7S C8SB 1.4791 .
C21S N11S 1.138(5) .
C21S C22S 1.471(5) .
N9SB C17S 1.25(12) .
N2S C3S 1.138(5) .
N2S C3S 1.138(5) 2_554
C3S C4S 1.471(5) .
C18B C17S 1.57(7) .
O1A C4A 1.426(5) .
O1A C1A 1.426(5) .
C1A C2A 1.528(5) .
C4A C3A 1.528(5) .
C2A C3A 1.526(5) .
C26S C25S 1.470(5) .
N13S C25S 1.138(5) .
O1S C27S 1.427(5) .
