#------------------------------------------------------------------------------
#$Date: 2020-04-29 22:58:21 +0300 (Wed, 29 Apr 2020) $
#$Revision: 251283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134839.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_4134839
loop_
_publ_author_name
'Chiang, Chuan-Kuei'
'Chu, Kai-Ti'
'Lin, Chia-Chin'
'Xie, Shi-Rou'
'Liu, Yu-Chiao'
'Demeshko, Serhiy'
'Lee, Gene-Hsiang'
'Meyer, Franc'
'Tsai, Ming-Li'
'Chiang, Ming-Hsi'
'Lee, Chien-Ming'
_publ_section_title
;
 Photoinduced NO and HNO Production from Mononuclear {FeNO}⁶
 Complex Bearing a Pendant Thiol.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13837
_journal_year                    2020
_chemical_formula_sum            'C50 H62.5 Fe N1.5 O P2 S4 Si4'
_chemical_formula_weight         1058.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.8197(5)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.0899(3)
_cell_length_b                   35.2790(8)
_cell_length_c                   52.6465(12)
_cell_measurement_reflns_used    39886
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      74.54
_cell_measurement_theta_min      3.02
_cell_volume                     22404.9(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            145102
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.588
_diffrn_reflns_theta_min         2.505
_exptl_absorpt_coefficient_mu    5.186
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       plate
_exptl_crystal_F_000             8912
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2341
_refine_ls_number_reflns         45782
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0687P)²+15.3232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34237
_reflns_number_total             45782
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13837_si_003.cif
_cod_data_source_block           ic19662
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C50 H62.50 Fe N1.50 O P2 S4 Si4'
_cod_database_code               4134839
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.365
_shelx_estimated_absorpt_t_max   0.827
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.87767(3) 0.87330(2) 0.39505(2) 0.02463(9) Uani 1 1 d . . . . .
S1 S 0.89792(5) 0.83795(2) 0.35809(2) 0.03187(15) Uani 1 1 d . . . . .
S2 S 0.91331(5) 0.81901(2) 0.41904(2) 0.03441(16) Uani 1 1 d . . . . .
S3 S 0.85437(5) 0.92693(2) 0.37017(2) 0.02932(14) Uani 1 1 d . . . . .
S4 S 0.68662(6) 0.84850(2) 0.44455(2) 0.03966(17) Uani 1 1 d . . . . .
P1 P 1.05932(5) 0.87925(2) 0.39282(2) 0.02589(14) Uani 1 1 d . . . . .
P2 P 0.69021(5) 0.86518(2) 0.38526(2) 0.02690(14) Uani 1 1 d . . . . .
Si1 Si 0.94483(8) 0.81592(3) 0.29768(2) 0.0426(2) Uani 1 1 d . . . . .
Si2 Si 1.02748(8) 0.75062(2) 0.45676(2) 0.0419(2) Uani 1 1 d . . . . .
Si3 Si 0.83144(7) 0.97441(2) 0.31629(2) 0.03587(18) Uani 1 1 d . . . . .
Si4 Si 0.49398(8) 0.89694(3) 0.48168(2) 0.0459(2) Uani 1 1 d . . . . .
N1 N 0.86980(18) 0.89874(7) 0.42098(5) 0.0318(5) Uani 1 1 d . . . . .
O1 O 0.8694(2) 0.91776(8) 0.43876(5) 0.0534(6) Uani 1 1 d . . . . .
C1 C 1.0992(2) 0.87305(8) 0.36076(6) 0.0308(6) Uani 1 1 d . . . . .
C2 C 1.2003(2) 0.88404(9) 0.35186(7) 0.0397(7) Uani 1 1 d . . . . .
H2 H 1.253149 0.897299 0.362656 0.048 Uiso 1 1 calc R U . . .
C3 C 1.2226(3) 0.87540(10) 0.32710(7) 0.0475(8) Uani 1 1 d . . . . .
H3 H 1.290738 0.883093 0.320702 0.057 Uiso 1 1 calc R U . . .
C4 C 1.1462(3) 0.85564(10) 0.31171(7) 0.0448(8) Uani 1 1 d . . . . .
H4 H 1.163176 0.850131 0.294741 0.054 Uiso 1 1 calc R U . . .
C5 C 1.0441(3) 0.84328(8) 0.32001(6) 0.0361(6) Uani 1 1 d . . . . .
C6 C 1.0216(2) 0.85267(7) 0.34523(6) 0.0301(6) Uani 1 1 d . . . . .
C7 C 0.8157(4) 0.84309(15) 0.29048(10) 0.0849(16) Uani 1 1 d . . . . .
H7A H 0.763374 0.827684 0.279873 0.127 Uiso 1 1 calc R U . . .
H7B H 0.832646 0.866366 0.281359 0.127 Uiso 1 1 calc R U . . .
H7C H 0.782628 0.849606 0.306412 0.127 Uiso 1 1 calc R U . . .
C8 C 0.9129(4) 0.76883(11) 0.31055(9) 0.0731(13) Uani 1 1 d . . . . .
H8A H 0.863307 0.771713 0.324406 0.110 Uiso 1 1 calc R U . . .
H8B H 0.981743 0.756530 0.317049 0.110 Uiso 1 1 calc R U . . .
H8C H 0.876656 0.753226 0.297020 0.110 Uiso 1 1 calc R U . . .
C9 C 1.0116(5) 0.80729(17) 0.26739(9) 0.096(2) Uani 1 1 d . . . . .
H9A H 1.076848 0.791115 0.270694 0.144 Uiso 1 1 calc R U . . .
H9B H 1.034283 0.831532 0.260277 0.144 Uiso 1 1 calc R U . . .
H9C H 0.958788 0.794686 0.255231 0.144 Uiso 1 1 calc R U . . .
C10 C 1.1261(2) 0.84266(8) 0.41195(6) 0.0301(6) Uani 1 1 d . . . . .
C11 C 1.2418(2) 0.84032(9) 0.41522(7) 0.0404(7) Uani 1 1 d . . . . .
H11 H 1.286840 0.858802 0.407814 0.048 Uiso 1 1 calc R U . . .
C12 C 1.2896(3) 0.81100(11) 0.42928(8) 0.0509(9) Uani 1 1 d . . . . .
H12 H 1.367961 0.808692 0.431336 0.061 Uiso 1 1 calc R U . . .
C13 C 1.2219(3) 0.78483(10) 0.44042(7) 0.0470(8) Uani 1 1 d . . . . .
H13 H 1.256249 0.764894 0.450169 0.056 Uiso 1 1 calc R U . . .
C14 C 1.1067(2) 0.78617(8) 0.43810(6) 0.0355(6) Uani 1 1 d . . . . .
C15 C 1.0577(2) 0.81588(8) 0.42306(6) 0.0300(6) Uani 1 1 d . . . . .
C16 C 0.9626(5) 0.77585(13) 0.48249(10) 0.0893(17) Uani 1 1 d . . . . .
H16A H 0.922051 0.797921 0.475449 0.134 Uiso 1 1 calc R U . . .
H16B H 1.020162 0.784251 0.495245 0.134 Uiso 1 1 calc R U . . .
H16C H 0.911162 0.758810 0.490478 0.134 Uiso 1 1 calc R U . . .
C17 C 0.9186(5) 0.72367(15) 0.43801(10) 0.0953(19) Uani 1 1 d . . . . .
H17A H 0.875010 0.708936 0.449574 0.143 Uiso 1 1 calc R U . . .
H17B H 0.953335 0.706466 0.426294 0.143 Uiso 1 1 calc R U . . .
H17C H 0.869774 0.741363 0.428271 0.143 Uiso 1 1 calc R U . . .
C18 C 1.1272(4) 0.71425(15) 0.46991(12) 0.0921(16) Uani 1 1 d . U . . .
H18A H 1.177128 0.725720 0.483198 0.138 Uiso 1 1 calc R U . . .
H18B H 1.170699 0.704544 0.456258 0.138 Uiso 1 1 calc R U . . .
H18C H 1.086401 0.693345 0.477208 0.138 Uiso 1 1 calc R U . . .
C19 C 1.1152(2) 0.92430(8) 0.40417(6) 0.0304(6) Uani 1 1 d . . . . .
C20 C 1.1259(2) 0.95436(8) 0.38737(7) 0.0377(7) Uani 1 1 d . . . . .
H20 H 1.108031 0.950893 0.369677 0.045 Uiso 1 1 calc R U . . .
C21 C 1.1627(3) 0.98926(9) 0.39642(8) 0.0467(8) Uani 1 1 d . . . . .
H21 H 1.172239 1.009496 0.384858 0.056 Uiso 1 1 calc R U . . .
C22 C 1.1854(3) 0.99477(9) 0.42198(9) 0.0516(9) Uani 1 1 d . . . . .
H22 H 1.210121 1.018861 0.428095 0.062 Uiso 1 1 calc R U . . .
C23 C 1.1725(3) 0.96544(10) 0.43891(7) 0.0468(8) Uani 1 1 d . . . . .
H23 H 1.187184 0.969518 0.456648 0.056 Uiso 1 1 calc R U . . .
C24 C 1.1381(2) 0.92995(9) 0.43002(7) 0.0385(7) Uani 1 1 d . . . . .
H24 H 1.130455 0.909658 0.441632 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6667(2) 0.88776(8) 0.35422(6) 0.0307(6) Uani 1 1 d . . . . .
C26 C 0.5779(2) 0.87909(10) 0.33675(6) 0.0389(7) Uani 1 1 d . . . . .
H26 H 0.528569 0.859059 0.340219 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5619(2) 0.89963(10) 0.31450(6) 0.0425(8) Uani 1 1 d . . . . .
H27 H 0.501050 0.894011 0.302752 0.051 Uiso 1 1 calc R U . . .
C28 C 0.6349(3) 0.92851(10) 0.30934(6) 0.0405(7) Uani 1 1 d . . . . .
H28 H 0.621706 0.942691 0.294104 0.049 Uiso 1 1 calc R U . . .
C29 C 0.7277(2) 0.93768(8) 0.32571(6) 0.0332(6) Uani 1 1 d . . . . .
C30 C 0.7410(2) 0.91647(8) 0.34848(6) 0.0298(6) Uani 1 1 d . . . . .
C31 C 0.7769(3) 0.99709(12) 0.28604(8) 0.0591(10) Uani 1 1 d . . . . .
H31A H 0.708345 1.010783 0.288938 0.089 Uiso 1 1 calc R U . . .
H31B H 0.761592 0.977530 0.273061 0.089 Uiso 1 1 calc R U . . .
H31C H 0.832064 1.014881 0.280207 0.089 Uiso 1 1 calc R U . . .
C32 C 0.8519(4) 1.01298(10) 0.34046(8) 0.0591(10) Uani 1 1 d . . . . .
H32A H 0.894620 1.033639 0.333421 0.089 Uiso 1 1 calc R U . . .
H32B H 0.892296 1.002955 0.355768 0.089 Uiso 1 1 calc R U . . .
H32C H 0.779595 1.022586 0.344872 0.089 Uiso 1 1 calc R U . . .
C33 C 0.9667(3) 0.95131(11) 0.31075(7) 0.0500(8) Uani 1 1 d . . . . .
H33A H 0.955281 0.931899 0.297512 0.075 Uiso 1 1 calc R U . . .
H33B H 0.996850 0.939482 0.326564 0.075 Uiso 1 1 calc R U . . .
H33C H 1.018829 0.970418 0.305247 0.075 Uiso 1 1 calc R U . . .
C34 C 0.5946(2) 0.89076(8) 0.40511(6) 0.0292(6) Uani 1 1 d . . . . .
C35 C 0.5234(2) 0.91808(8) 0.39391(6) 0.0346(6) Uani 1 1 d . . . . .
H35 H 0.527625 0.924511 0.376481 0.041 Uiso 1 1 calc R U . . .
C36 C 0.4464(2) 0.93581(9) 0.40833(7) 0.0398(7) Uani 1 1 d . . . . .
H36 H 0.396424 0.953937 0.400693 0.048 Uiso 1 1 calc R U . . .
C37 C 0.4427(2) 0.92700(10) 0.43375(7) 0.0419(7) Uani 1 1 d . . . . .
H37 H 0.389512 0.939464 0.443297 0.050 Uiso 1 1 calc R U . . .
C38 C 0.5138(2) 0.90048(9) 0.44622(6) 0.0349(6) Uani 1 1 d . . . . .
C39 C 0.5891(2) 0.88198(8) 0.43101(6) 0.0324(6) Uani 1 1 d . . . . .
C40 C 0.5093(4) 0.94618(13) 0.49402(9) 0.0747(13) Uani 1 1 d . . . . .
H40A H 0.501302 0.946236 0.512422 0.112 Uiso 1 1 calc R U . . .
H40B H 0.451938 0.962308 0.485588 0.112 Uiso 1 1 calc R U . . .
H40C H 0.582649 0.955938 0.490551 0.112 Uiso 1 1 calc R U . . .
C41 C 0.3492(4) 0.88016(16) 0.48513(9) 0.0798(15) Uani 1 1 d . . . . .
H41A H 0.339147 0.855173 0.477174 0.120 Uiso 1 1 calc R U . . .
H41B H 0.296743 0.898154 0.476794 0.120 Uiso 1 1 calc R U . . .
H41C H 0.335652 0.878345 0.503241 0.120 Uiso 1 1 calc R U . . .
C42 C 0.5902(4) 0.86644(13) 0.50151(8) 0.0658(11) Uani 1 1 d . . . . .
H42A H 0.666743 0.874306 0.499391 0.099 Uiso 1 1 calc R U . . .
H42B H 0.580454 0.839966 0.496188 0.099 Uiso 1 1 calc R U . . .
H42C H 0.574129 0.868934 0.519439 0.099 Uiso 1 1 calc R U . . .
C43 C 0.6244(2) 0.81853(8) 0.38217(6) 0.0319(6) Uani 1 1 d . . . . .
C44 C 0.5096(2) 0.81559(10) 0.38234(7) 0.0412(7) Uani 1 1 d . . . . .
H44 H 0.466134 0.837691 0.384357 0.049 Uiso 1 1 calc R U . . .
C45 C 0.4584(3) 0.78053(11) 0.37958(8) 0.0518(9) Uani 1 1 d . . . . .
H45 H 0.380125 0.778704 0.379929 0.062 Uiso 1 1 calc R U . . .
C46 C 0.5201(3) 0.74843(11) 0.37633(9) 0.0587(11) Uani 1 1 d . . . . .
H46 H 0.484567 0.724558 0.373951 0.070 Uiso 1 1 calc R U . . .
C47 C 0.6337(3) 0.75101(10) 0.37654(9) 0.0570(10) Uani 1 1 d . . . . .
H47 H 0.676577 0.728710 0.374760 0.068 Uiso 1 1 calc R U . . .
C48 C 0.6866(3) 0.78596(9) 0.37934(7) 0.0426(8) Uani 1 1 d . . . . .
H48 H 0.765011 0.787495 0.379319 0.051 Uiso 1 1 calc R U . . .
C49 C 0.6052(3) 0.80634(10) 0.44807(8) 0.0514(9) Uani 1 1 d . . . . .
H49A H 0.540366 0.812404 0.457517 0.077 Uiso 1 1 calc R U . . .
H49B H 0.650287 0.787148 0.457399 0.077 Uiso 1 1 calc R U . . .
H49C H 0.580782 0.796502 0.431214 0.077 Uiso 1 1 calc R U . . .
Fe2 Fe 0.35742(3) 0.61426(2) 0.35748(2) 0.02829(10) Uani 1 1 d . . . . .
S5 S 0.41140(6) 0.65107(2) 0.39298(2) 0.03717(17) Uani 1 1 d . . . . .
S6 S 0.35048(6) 0.66790(2) 0.33231(2) 0.04041(18) Uani 1 1 d . . . . .
S7 S 0.36045(6) 0.56232(2) 0.38484(2) 0.03345(15) Uani 1 1 d . . . . .
S8 S 0.11432(7) 0.62976(3) 0.31013(2) 0.04635(19) Uani 1 1 d . . . . .
P3 P 0.54041(5) 0.61433(2) 0.35433(2) 0.03246(16) Uani 1 1 d . . . . .
P4 P 0.17961(5) 0.62110(2) 0.37020(2) 0.02879(15) Uani 1 1 d . . . . .
Si5 Si 0.51638(8) 0.67106(3) 0.45245(2) 0.0509(2) Uani 1 1 d . . . . .
Si6 Si 0.39638(9) 0.74310(3) 0.29657(2) 0.0555(3) Uani 1 1 d . . . . .
Si7 Si 0.38143(8) 0.51888(3) 0.44160(2) 0.0473(2) Uani 1 1 d . . . . .
Si8 Si -0.03213(11) 0.55968(4) 0.27790(2) 0.0713(4) Uani 1 1 d . . . . .
N2 N 0.33219(19) 0.58597(7) 0.33307(5) 0.0360(6) Uani 1 1 d . . . . .
O2 O 0.3234(2) 0.56483(8) 0.31622(6) 0.0604(7) Uani 1 1 d . . . . .
C50 C 0.6125(2) 0.62059(9) 0.38499(7) 0.0387(7) Uani 1 1 d . . . . .
C51 C 0.7239(3) 0.61181(11) 0.39070(8) 0.0516(9) Uani 1 1 d . . . . .
H51 H 0.766600 0.599863 0.378481 0.062 Uiso 1 1 calc R U . . .
C52 C 0.7707(3) 0.62098(12) 0.41466(9) 0.0610(11) Uani 1 1 d . . . . .
H52 H 0.846099 0.614943 0.419137 0.073 Uiso 1 1 calc R U . . .
C53 C 0.7081(3) 0.63878(11) 0.43192(8) 0.0554(10) Uani 1 1 d . . . . .
H53 H 0.742713 0.645239 0.448072 0.066 Uiso 1 1 calc R U . . .
C54 C 0.5957(3) 0.64797(9) 0.42698(7) 0.0442(8) Uani 1 1 d . . . . .
C55 C 0.5492(2) 0.63867(8) 0.40256(7) 0.0375(7) Uani 1 1 d . . . . .
C56 C 0.4536(4) 0.71661(12) 0.44089(10) 0.0781(14) Uani 1 1 d . . . . .
H56A H 0.388740 0.711375 0.429254 0.117 Uiso 1 1 calc R U . . .
H56B H 0.508225 0.731048 0.431904 0.117 Uiso 1 1 calc R U . . .
H56C H 0.430864 0.731387 0.455414 0.117 Uiso 1 1 calc R U . . .
C57 C 0.6162(4) 0.68173(17) 0.48008(11) 0.0934(16) Uani 1 1 d . U . . .
H57A H 0.576708 0.693773 0.493601 0.140 Uiso 1 1 calc R U . . .
H57B H 0.673801 0.698895 0.474658 0.140 Uiso 1 1 calc R U . . .
H57C H 0.650389 0.658114 0.486483 0.140 Uiso 1 1 calc R U . . .
C58 C 0.4062(5) 0.63958(15) 0.46321(10) 0.0850(15) Uani 1 1 d . . . . .
H58A H 0.372367 0.651212 0.477719 0.128 Uiso 1 1 calc R U . . .
H58B H 0.438384 0.615043 0.468348 0.128 Uiso 1 1 calc R U . . .
H58C H 0.349438 0.635842 0.449256 0.128 Uiso 1 1 calc R U . . .
C59 C 0.5741(2) 0.65382(9) 0.33456(7) 0.0396(7) Uani 1 1 d . . . . .
C60 C 0.6827(3) 0.66153(11) 0.32876(9) 0.0590(11) Uani 1 1 d . . . . .
H60 H 0.741542 0.645486 0.334996 0.071 Uiso 1 1 calc R U . . .
C61 C 0.7043(3) 0.69242(12) 0.31400(11) 0.0768(15) Uani 1 1 d . . . . .
H61 H 0.777965 0.697624 0.309796 0.092 Uiso 1 1 calc R U . . .
C62 C 0.6188(3) 0.71581(11) 0.30530(10) 0.0674(13) Uani 1 1 d . . . . .
H62 H 0.635947 0.737226 0.295354 0.081 Uiso 1 1 calc R U . . .
C63 C 0.5082(3) 0.70969(9) 0.31035(8) 0.0467(8) Uani 1 1 d . . . . .
C64 C 0.4870(2) 0.67768(8) 0.32563(7) 0.0373(7) Uani 1 1 d . . . . .
C65 C 0.4647(5) 0.78355(15) 0.28128(15) 0.117(3) Uani 1 1 d . . . . .
H65A H 0.408016 0.800689 0.273625 0.176 Uiso 1 1 calc R U . . .
H65B H 0.510620 0.773994 0.268032 0.176 Uiso 1 1 calc R U . . .
H65C H 0.511387 0.797299 0.294123 0.176 Uiso 1 1 calc R U . . .
C66 C 0.3054(4) 0.76257(14) 0.32018(9) 0.0756(14) Uani 1 1 d . . . . .
H66A H 0.348612 0.779242 0.331966 0.113 Uiso 1 1 calc R U . . .
H66B H 0.274164 0.741732 0.329719 0.113 Uiso 1 1 calc R U . . .
H66C H 0.245209 0.777056 0.311397 0.113 Uiso 1 1 calc R U . . .
C67 C 0.3051(5) 0.71771(16) 0.27170(11) 0.0951(17) Uani 1 1 d . . . . .
H67A H 0.271434 0.695571 0.279357 0.143 Uiso 1 1 calc R U . . .
H67B H 0.349695 0.709450 0.257840 0.143 Uiso 1 1 calc R U . . .
H67C H 0.246627 0.734904 0.264943 0.143 Uiso 1 1 calc R U . . .
C68 C 0.5977(2) 0.57241(9) 0.34040(7) 0.0411(8) Uani 1 1 d . . . . .
C69 C 0.6284(3) 0.54125(9) 0.35550(9) 0.0516(10) Uani 1 1 d . . . . .
H69 H 0.624022 0.542474 0.373432 0.062 Uiso 1 1 calc R U . . .
C70 C 0.6654(3) 0.50834(10) 0.34426(11) 0.0648(13) Uani 1 1 d . . . . .
H70 H 0.688531 0.487286 0.354540 0.078 Uiso 1 1 calc R U . . .
C71 C 0.6683(3) 0.50635(12) 0.31829(12) 0.0747(16) Uani 1 1 d . . . . .
H71 H 0.691881 0.483593 0.310654 0.090 Uiso 1 1 calc R U . . .
C72 C 0.6378(3) 0.53672(13) 0.30326(10) 0.0707(13) Uani 1 1 d . . . . .
H72 H 0.640627 0.535068 0.285301 0.085 Uiso 1 1 calc R U . . .
C73 C 0.6028(3) 0.56990(11) 0.31430(8) 0.0539(10) Uani 1 1 d . . . . .
H73 H 0.582132 0.591046 0.303867 0.065 Uiso 1 1 calc R U . . .
C74 C 0.1867(2) 0.60255(8) 0.40249(6) 0.0320(6) Uani 1 1 d . . . . .
C75 C 0.1152(2) 0.61344(10) 0.42076(6) 0.0397(7) Uani 1 1 d . . . . .
H75 H 0.062745 0.633097 0.417158 0.048 Uiso 1 1 calc R U . . .
C76 C 0.1206(3) 0.59565(11) 0.44410(7) 0.0474(8) Uani 1 1 d . . . . .
H76 H 0.071487 0.602921 0.456588 0.057 Uiso 1 1 calc R U . . .
C77 C 0.1973(3) 0.56725(11) 0.44934(7) 0.0471(8) Uani 1 1 d . . . . .
H77 H 0.198369 0.554855 0.465372 0.057 Uiso 1 1 calc R U . . .
C78 C 0.2737(2) 0.55599(9) 0.43185(6) 0.0380(7) Uani 1 1 d . . . . .
C79 C 0.2674(2) 0.57455(8) 0.40804(6) 0.0330(6) Uani 1 1 d . . . . .
C80 C 0.5261(3) 0.53599(16) 0.43891(12) 0.0887(18) Uani 1 1 d . . . . .
H80A H 0.578043 0.515080 0.442605 0.133 Uiso 1 1 calc R U . . .
H80B H 0.541906 0.556581 0.451110 0.133 Uiso 1 1 calc R U . . .
H80C H 0.534349 0.545306 0.421602 0.133 Uiso 1 1 calc R U . . .
C81 C 0.3548(4) 0.47538(12) 0.42248(9) 0.0689(12) Uani 1 1 d . . . . .
H81A H 0.355074 0.481569 0.404340 0.103 Uiso 1 1 calc R U . . .
H81B H 0.282392 0.464899 0.426073 0.103 Uiso 1 1 calc R U . . .
H81C H 0.412753 0.456659 0.426919 0.103 Uiso 1 1 calc R U . . .
C82 C 0.3645(4) 0.50576(17) 0.47549(9) 0.0873(17) Uani 1 1 d . . . . .
H82A H 0.288979 0.496508 0.477221 0.131 Uiso 1 1 calc R U . . .
H82B H 0.378048 0.528069 0.486344 0.131 Uiso 1 1 calc R U . . .
H82C H 0.417733 0.485805 0.480687 0.131 Uiso 1 1 calc R U . . .
C83 C 0.0763(2) 0.58993(8) 0.35341(6) 0.0307(6) Uani 1 1 d . . . . .
C84 C 0.0222(2) 0.56251(9) 0.36720(6) 0.0397(7) Uani 1 1 d . . . . .
H84 H 0.036030 0.560786 0.385135 0.048 Uiso 1 1 calc R U . . .
C85 C -0.0519(3) 0.53780(11) 0.35449(7) 0.0512(9) Uani 1 1 d . . . . .
H85 H -0.092550 0.520269 0.363901 0.061 Uiso 1 1 calc R U . . .
C86 C -0.0666(3) 0.53858(12) 0.32848(8) 0.0559(10) Uani 1 1 d . . . . .
H86 H -0.113592 0.520229 0.320106 0.067 Uiso 1 1 calc R U . . .
C87 C -0.0148(3) 0.56545(11) 0.31388(7) 0.0448(8) Uani 1 1 d . . . . .
C88 C 0.0530(2) 0.59226(9) 0.32698(6) 0.0358(7) Uani 1 1 d . . . . .
C89 C 0.1051(5) 0.56198(19) 0.26338(11) 0.1060(19) Uani 1 1 d . U . . .
H89A H 0.099534 0.549284 0.246792 0.159 Uiso 1 1 calc R U . . .
H89B H 0.161515 0.549320 0.274617 0.159 Uiso 1 1 calc R U . . .
H89C H 0.126075 0.588550 0.261151 0.159 Uiso 1 1 calc R U . . .
C90 C -0.1347(6) 0.59370(18) 0.26351(13) 0.114(2) Uani 1 1 d . U . . .
H90A H -0.149412 0.587786 0.245409 0.170 Uiso 1 1 calc R U . . .
H90B H -0.105215 0.619507 0.265311 0.170 Uiso 1 1 calc R U . . .
H90C H -0.203731 0.591816 0.272179 0.170 Uiso 1 1 calc R U . . .
C91 C -0.0873(4) 0.51126(14) 0.27118(9) 0.0787(14) Uani 1 1 d . . . . .
H91A H -0.165856 0.510364 0.274716 0.118 Uiso 1 1 calc R U . . .
H91B H -0.045791 0.492878 0.282019 0.118 Uiso 1 1 calc R U . . .
H91C H -0.079467 0.505012 0.253248 0.118 Uiso 1 1 calc R U . . .
C92 C 0.1099(2) 0.66688(8) 0.37186(6) 0.0341(6) Uani 1 1 d . . . . .
C93 C -0.0054(3) 0.66854(11) 0.37049(7) 0.0489(9) Uani 1 1 d . . . . .
H93 H -0.047857 0.645970 0.368398 0.059 Uiso 1 1 calc R U . . .
C94 C -0.0578(3) 0.70320(12) 0.37220(9) 0.0617(11) Uani 1 1 d . . . . .
H94 H -0.136454 0.704265 0.371232 0.074 Uiso 1 1 calc R U . . .
C95 C 0.0024(3) 0.73613(11) 0.37528(8) 0.0578(10) Uani 1 1 d . . . . .
H95 H -0.034487 0.759805 0.376320 0.069 Uiso 1 1 calc R U . . .
C96 C 0.1161(3) 0.73460(10) 0.37685(8) 0.0500(9) Uani 1 1 d . . . . .
H96 H 0.158015 0.757268 0.379072 0.060 Uiso 1 1 calc R U . . .
C97 C 0.1702(3) 0.69989(9) 0.37520(7) 0.0421(7) Uani 1 1 d . . . . .
H97 H 0.248899 0.698966 0.376376 0.051 Uiso 1 1 calc R U . . .
C98 C 0.0016(4) 0.66350(13) 0.30612(10) 0.0736(13) Uani 1 1 d . . . . .
H98A H -0.066301 0.650297 0.299940 0.110 Uiso 1 1 calc R U . . .
H98B H 0.019986 0.682883 0.293755 0.110 Uiso 1 1 calc R U . . .
H98C H -0.009995 0.675568 0.322499 0.110 Uiso 1 1 calc R U . . .
Fe3 Fe 0.85507(3) 0.37786(2) 0.36005(2) 0.02778(10) Uani 1 1 d . . . . .
S9 S 0.90847(5) 0.34094(2) 0.39575(2) 0.03468(16) Uani 1 1 d . . . . .
S10 S 0.84689(6) 0.32404(2) 0.33499(2) 0.03807(17) Uani 1 1 d . . . . .
S11 S 0.86346(6) 0.43043(2) 0.38677(2) 0.03229(15) Uani 1 1 d . . . . .
S12 S 0.60788(7) 0.36126(2) 0.31357(2) 0.04493(19) Uani 1 1 d . . . . .
P5 P 1.03777(5) 0.37714(2) 0.35693(2) 0.03067(15) Uani 1 1 d . . . . .
P6 P 0.67734(5) 0.37281(2) 0.37327(2) 0.02852(15) Uani 1 1 d . . . . .
Si9 Si 1.01305(7) 0.32364(3) 0.45607(2) 0.0456(2) Uani 1 1 d . . . . .
Si10 Si 0.89174(9) 0.24775(3) 0.30042(2) 0.0513(2) Uani 1 1 d . . . . .
Si11 Si 0.88669(8) 0.47682(3) 0.44244(2) 0.0463(2) Uani 1 1 d . . . . .
Si12 Si 0.46337(10) 0.42981(4) 0.28009(2) 0.0633(3) Uani 1 1 d . . . . .
N3 N 0.82981(19) 0.40541(7) 0.33515(5) 0.0348(5) Uani 1 1 d . . . . .
O3 O 0.8206(2) 0.42554(8) 0.31789(5) 0.0604(7) Uani 1 1 d . . . . .
C99 C 1.1098(2) 0.37145(9) 0.38767(7) 0.0367(7) Uani 1 1 d . . . . .
C100 C 1.2202(3) 0.38073(10) 0.39353(8) 0.0475(8) Uani 1 1 d . . . . .
H100 H 1.262560 0.392755 0.381268 0.057 Uiso 1 1 calc R U . . .
C101 C 1.2674(3) 0.37220(12) 0.41740(8) 0.0549(10) Uani 1 1 d . . . . .
H101 H 1.342926 0.378218 0.421712 0.066 Uiso 1 1 calc R U . . .
C102 C 1.2045(3) 0.35488(11) 0.43504(8) 0.0508(9) Uani 1 1 d . . . . .
H102 H 1.238942 0.349021 0.451320 0.061 Uiso 1 1 calc R U . . .
C103 C 1.0923(2) 0.34550(9) 0.43013(7) 0.0404(7) Uani 1 1 d . . . . .
C104 C 1.0460(2) 0.35389(8) 0.40547(6) 0.0343(6) Uani 1 1 d . . . . .
C105 C 0.8940(4) 0.35345(13) 0.46383(9) 0.0660(11) Uani 1 1 d . . . . .
H10A H 0.843532 0.356526 0.448610 0.099 Uiso 1 1 calc R U . . .
H10B H 0.920799 0.378366 0.469701 0.099 Uiso 1 1 calc R U . . .
H10C H 0.854490 0.341231 0.477284 0.099 Uiso 1 1 calc R U . . .
C106 C 1.1109(4) 0.32004(16) 0.48493(9) 0.0806(15) Uani 1 1 d . . . . .
H10D H 1.137186 0.345405 0.489943 0.121 Uiso 1 1 calc R U . . .
H10E H 1.174246 0.304169 0.481111 0.121 Uiso 1 1 calc R U . . .
H10F H 1.072698 0.308638 0.498888 0.121 Uiso 1 1 calc R U . . .
C107 C 0.9653(4) 0.27515(11) 0.44681(10) 0.0724(13) Uani 1 1 d . . . . .
H10G H 0.942514 0.261662 0.461876 0.109 Uiso 1 1 calc R U . . .
H10H H 1.025895 0.261316 0.439509 0.109 Uiso 1 1 calc R U . . .
H10I H 0.902237 0.276914 0.434160 0.109 Uiso 1 1 calc R U . . .
C108 C 1.0711(2) 0.33669(8) 0.33784(7) 0.0369(7) Uani 1 1 d . . . . .
C109 C 1.1803(3) 0.32838(10) 0.33244(9) 0.0548(10) Uani 1 1 d . . . . .
H109 H 1.239229 0.344465 0.338543 0.066 Uiso 1 1 calc R U . . .
C110 C 1.2018(3) 0.29694(12) 0.31831(10) 0.0699(14) Uani 1 1 d . . . . .
H110 H 1.275730 0.291128 0.314571 0.084 Uiso 1 1 calc R U . . .
C111 C 1.1152(3) 0.27363(11) 0.30949(9) 0.0628(12) Uani 1 1 d . . . . .
H111 H 1.131882 0.251869 0.299831 0.075 Uiso 1 1 calc R U . . .
C112 C 1.0047(3) 0.28061(9) 0.31411(7) 0.0433(8) Uani 1 1 d . . . . .
C113 C 0.9840(2) 0.31348(8) 0.32896(6) 0.0356(7) Uani 1 1 d . . . . .
C114 C 0.8001(4) 0.22920(13) 0.32432(9) 0.0730(13) Uani 1 1 d . . . . .
H11A H 0.739747 0.214572 0.315725 0.110 Uiso 1 1 calc R U . . .
H11B H 0.769157 0.250401 0.333557 0.110 Uiso 1 1 calc R U . . .
H11C H 0.843022 0.212803 0.336348 0.110 Uiso 1 1 calc R U . . .
C115 C 0.9580(5) 0.20660(14) 0.28543(14) 0.106(2) Uani 1 1 d . . . . .
H11D H 1.004251 0.192867 0.298359 0.159 Uiso 1 1 calc R U . . .
H11E H 1.004118 0.215617 0.272058 0.159 Uiso 1 1 calc R U . . .
H11F H 0.900445 0.189618 0.277968 0.159 Uiso 1 1 calc R U . . .
C116 C 0.8026(5) 0.27271(15) 0.27516(10) 0.0858(15) Uani 1 1 d . . . . .
H11G H 0.747125 0.255033 0.267637 0.129 Uiso 1 1 calc R U . . .
H11H H 0.848932 0.282009 0.261908 0.129 Uiso 1 1 calc R U . . .
H11I H 0.765124 0.294150 0.282741 0.129 Uiso 1 1 calc R U . . .
C117 C 1.0961(2) 0.41868(9) 0.34271(7) 0.0388(7) Uani 1 1 d . . . . .
C118 C 1.1253(3) 0.45037(9) 0.35726(8) 0.0485(9) Uani 1 1 d . . . . .
H118 H 1.120300 0.449778 0.375192 0.058 Uiso 1 1 calc R U . . .
C119 C 1.1619(3) 0.48296(11) 0.34560(11) 0.0636(12) Uani 1 1 d . . . . .
H119 H 1.183721 0.504442 0.355594 0.076 Uiso 1 1 calc R U . . .
C120 C 1.1663(3) 0.48409(12) 0.31982(12) 0.0724(15) Uani 1 1 d . . . . .
H120 H 1.189839 0.506639 0.311921 0.087 Uiso 1 1 calc R U . . .
C121 C 1.1374(3) 0.45311(13) 0.30515(10) 0.0679(13) Uani 1 1 d . . . . .
H121 H 1.141331 0.454250 0.287200 0.081 Uiso 1 1 calc R U . . .
C122 C 1.1025(3) 0.42017(11) 0.31644(8) 0.0512(9) Uani 1 1 d . . . . .
H122 H 1.082877 0.398641 0.306274 0.061 Uiso 1 1 calc R U . . .
C123 C 0.6870(2) 0.39293(8) 0.40525(6) 0.0308(6) Uani 1 1 d . . . . .
C124 C 0.6132(2) 0.38399(9) 0.42364(7) 0.0396(7) Uani 1 1 d . . . . .
H124 H 0.558985 0.364796 0.420395 0.047 Uiso 1 1 calc R U . . .
C125 C 0.6193(3) 0.40320(11) 0.44665(7) 0.0466(8) Uani 1 1 d . . . . .
H125 H 0.569052 0.397393 0.459224 0.056 Uiso 1 1 calc R U . . .
C126 C 0.6988(3) 0.43076(10) 0.45113(7) 0.0450(8) Uani 1 1 d . . . . .
H126 H 0.700959 0.444039 0.466858 0.054 Uiso 1 1 calc R U . . .
C127 C 0.7769(2) 0.44020(9) 0.43354(6) 0.0364(6) Uani 1 1 d . . . . .
C128 C 0.7691(2) 0.42042(8) 0.41019(6) 0.0314(6) Uani 1 1 d . . . . .
C129 C 0.8664(5) 0.49327(18) 0.47561(9) 0.0936(19) Uani 1 1 d . . . . .
H12A H 0.918849 0.513746 0.480150 0.140 Uiso 1 1 calc R U . . .
H12B H 0.879345 0.472093 0.487483 0.140 Uiso 1 1 calc R U . . .
H12C H 0.790449 0.502596 0.476566 0.140 Uiso 1 1 calc R U . . .
C130 C 0.8672(5) 0.51856(13) 0.42140(10) 0.0861(16) Uani 1 1 d . . . . .
H13A H 0.923972 0.537571 0.426153 0.129 Uiso 1 1 calc R U . . .
H13B H 0.793535 0.529414 0.423217 0.129 Uiso 1 1 calc R U . . .
H13C H 0.873788 0.510833 0.403688 0.129 Uiso 1 1 calc R U . . .
C131 C 1.0288(4) 0.45701(17) 0.44186(13) 0.097(2) Uani 1 1 d . . . . .
H13D H 1.037280 0.444679 0.425425 0.146 Uiso 1 1 calc R U . . .
H13E H 1.040863 0.438381 0.455572 0.146 Uiso 1 1 calc R U . . .
H13F H 1.083127 0.477514 0.444279 0.146 Uiso 1 1 calc R U . . .
C132 C 0.5750(2) 0.40382(8) 0.35612(6) 0.0304(6) Uani 1 1 d . . . . .
C133 C 0.5234(2) 0.43233(9) 0.36912(7) 0.0381(7) Uani 1 1 d . . . . .
H133 H 0.537853 0.434857 0.387001 0.046 Uiso 1 1 calc R U . . .
C134 C 0.4507(3) 0.45722(10) 0.35607(7) 0.0455(8) Uani 1 1 d . . . . .
H134 H 0.412434 0.475821 0.365159 0.055 Uiso 1 1 calc R U . . .
C135 C 0.4342(3) 0.45491(11) 0.33018(7) 0.0490(9) Uani 1 1 d . . . . .
H135 H 0.387680 0.473110 0.321505 0.059 Uiso 1 1 calc R U . . .
C136 C 0.4831(2) 0.42679(10) 0.31601(6) 0.0408(7) Uani 1 1 d . . . . .
C137 C 0.5501(2) 0.40012(8) 0.32981(6) 0.0339(6) Uani 1 1 d . . . . .
C138 C 0.4052(4) 0.47766(14) 0.27186(9) 0.0737(13) Uani 1 1 d . . . . .
H13G H 0.446386 0.496989 0.281963 0.110 Uiso 1 1 calc R U . . .
H13H H 0.326929 0.478465 0.275582 0.110 Uiso 1 1 calc R U . . .
H13I H 0.411918 0.482613 0.253708 0.110 Uiso 1 1 calc R U . . .
C139 C 0.3616(6) 0.39389(17) 0.26720(12) 0.114(2) Uani 1 1 d . . . . .
H13J H 0.351259 0.396634 0.248669 0.170 Uiso 1 1 calc R U . . .
H13K H 0.290569 0.397740 0.274761 0.170 Uiso 1 1 calc R U . . .
H13L H 0.389493 0.368410 0.271380 0.170 Uiso 1 1 calc R U . . .
C140 C 0.5991(5) 0.4269(2) 0.26522(9) 0.104(2) Uani 1 1 d . . . . .
H14A H 0.590000 0.435763 0.247569 0.156 Uiso 1 1 calc R U . . .
H14B H 0.624884 0.400533 0.265504 0.156 Uiso 1 1 calc R U . . .
H14C H 0.653709 0.442800 0.274787 0.156 Uiso 1 1 calc R U . . .
C141 C 0.6054(2) 0.32768(8) 0.37605(6) 0.0346(6) Uani 1 1 d . . . . .
C142 C 0.4903(3) 0.32714(10) 0.37725(8) 0.0531(10) Uani 1 1 d . . . . .
H142 H 0.449915 0.350224 0.375977 0.064 Uiso 1 1 calc R U . . .
C143 C 0.4346(3) 0.29336(12) 0.38028(10) 0.0649(12) Uani 1 1 d . . . . .
H143 H 0.356435 0.293295 0.381301 0.078 Uiso 1 1 calc R U . . .
C144 C 0.4932(3) 0.25967(11) 0.38182(9) 0.0608(11) Uani 1 1 d . . . . .
H144 H 0.455048 0.236404 0.383706 0.073 Uiso 1 1 calc R U . . .
C145 C 0.6074(3) 0.25969(10) 0.38061(7) 0.0491(8) Uani 1 1 d . . . . .
H145 H 0.647179 0.236459 0.381647 0.059 Uiso 1 1 calc R U . . .
C146 C 0.6640(3) 0.29375(9) 0.37789(7) 0.0401(7) Uani 1 1 d . . . . .
H146 H 0.742334 0.293768 0.377291 0.048 Uiso 1 1 calc R U . . .
C147 C 0.4945(4) 0.32756(12) 0.31206(10) 0.0746(13) Uani 1 1 d . . . . .
H14D H 0.491326 0.314941 0.328582 0.112 Uiso 1 1 calc R U . . .
H14E H 0.506237 0.308613 0.298905 0.112 Uiso 1 1 calc R U . . .
H14F H 0.424536 0.340920 0.307895 0.112 Uiso 1 1 calc R U . . .
Fe4 Fe 0.37895(3) 0.11776(2) 0.39750(2) 0.02441(9) Uani 1 1 d . . . . .
S13 S 0.40496(5) 0.15423(2) 0.36140(2) 0.03239(15) Uani 1 1 d . . . . .
S14 S 0.41093(5) 0.17151(2) 0.42216(2) 0.03306(15) Uani 1 1 d . . . . .
S15 S 0.35889(5) 0.06497(2) 0.37172(2) 0.02940(14) Uani 1 1 d . . . . .
S16 S 0.18360(5) 0.13665(2) 0.44776(2) 0.03502(16) Uani 1 1 d . . . . .
P7 P 0.56116(5) 0.11190(2) 0.39654(2) 0.02810(14) Uani 1 1 d . . . . .
P8 P 0.19184(5) 0.12600(2) 0.38662(2) 0.02598(14) Uani 1 1 d . . . . .
Si13 Si 0.45569(8) 0.17573(3) 0.30127(2) 0.0423(2) Uani 1 1 d . . . . .
Si14 Si 0.53121(9) 0.24352(3) 0.45944(2) 0.0509(2) Uani 1 1 d . . . . .
Si15 Si 0.33673(7) 0.01710(2) 0.31772(2) 0.03665(18) Uani 1 1 d . . . . .
Si16 Si 0.02941(8) 0.07946(3) 0.48209(2) 0.0466(2) Uani 1 1 d . . . . .
N4 N 0.36898(18) 0.09134(7) 0.42290(5) 0.0298(5) Uani 1 1 d . . . . .
O4 O 0.36723(19) 0.07169(7) 0.44039(5) 0.0463(6) Uani 1 1 d . . . . .
C148 C 0.6041(2) 0.11785(8) 0.36474(6) 0.0330(6) Uani 1 1 d . . . . .
C149 C 0.7059(2) 0.10646(9) 0.35620(7) 0.0409(7) Uani 1 1 d . . . . .
H149 H 0.757678 0.092995 0.367166 0.049 Uiso 1 1 calc R U . . .
C150 C 0.7305(3) 0.11511(10) 0.33147(8) 0.0496(9) Uani 1 1 d . . . . .
H150 H 0.798704 0.107169 0.325245 0.060 Uiso 1 1 calc R U . . .
C151 C 0.6550(3) 0.13532(9) 0.31597(7) 0.0452(8) Uani 1 1 d . . . . .
H151 H 0.673273 0.140911 0.299108 0.054 Uiso 1 1 calc R U . . .
C152 C 0.5532(3) 0.14797(8) 0.32378(6) 0.0355(6) Uani 1 1 d . . . . .
C153 C 0.5284(2) 0.13854(8) 0.34895(6) 0.0315(6) Uani 1 1 d . . . . .
C154 C 0.4222(4) 0.22250(11) 0.31448(9) 0.0709(13) Uani 1 1 d . . . . .
H15A H 0.391115 0.238907 0.300778 0.106 Uiso 1 1 calc R U . . .
H15B H 0.489763 0.234062 0.322352 0.106 Uiso 1 1 calc R U . . .
H15C H 0.367857 0.219374 0.327335 0.106 Uiso 1 1 calc R U . . .
C155 C 0.5264(5) 0.18490(16) 0.27152(9) 0.0882(17) Uani 1 1 d . . . . .
H15D H 0.480011 0.201481 0.260320 0.132 Uiso 1 1 calc R U . . .
H15E H 0.538466 0.160831 0.262827 0.132 Uiso 1 1 calc R U . . .
H15F H 0.597939 0.197201 0.275750 0.132 Uiso 1 1 calc R U . . .
C156 C 0.3266(4) 0.14875(15) 0.29318(10) 0.0847(16) Uani 1 1 d . . . . .
H15G H 0.290127 0.142976 0.308799 0.127 Uiso 1 1 calc R U . . .
H15H H 0.344707 0.125058 0.284665 0.127 Uiso 1 1 calc R U . . .
H15I H 0.276817 0.163936 0.281810 0.127 Uiso 1 1 calc R U . . .
C157 C 0.6254(2) 0.14858(9) 0.41592(6) 0.0351(6) Uani 1 1 d . . . . .
C158 C 0.7403(3) 0.15124(11) 0.41972(8) 0.0528(9) Uani 1 1 d . . . . .
H158 H 0.786374 0.132867 0.412538 0.063 Uiso 1 1 calc R U . . .
C159 C 0.7863(3) 0.18047(14) 0.43387(10) 0.0723(14) Uani 1 1 d . . . . .
H159 H 0.864605 0.182587 0.436457 0.087 Uiso 1 1 calc R U . . .
C160 C 0.7185(3) 0.20687(13) 0.44437(8) 0.0633(11) Uani 1 1 d . . . . .
H160 H 0.752084 0.227002 0.454076 0.076 Uiso 1 1 calc R U . . .
C161 C 0.6028(3) 0.20545(10) 0.44142(7) 0.0428(7) Uani 1 1 d . . . . .
C162 C 0.5558(2) 0.17544(8) 0.42656(6) 0.0330(6) Uani 1 1 d . . . . .
C163 C 0.3825(5) 0.2477(2) 0.45501(15) 0.131(2) Uani 1 1 d . U . . .
H16D H 0.356012 0.265430 0.467609 0.197 Uiso 1 1 calc R U . . .
H16E H 0.348514 0.222832 0.457187 0.197 Uiso 1 1 calc R U . . .
H16F H 0.362248 0.257241 0.437841 0.197 Uiso 1 1 calc R U . . .
C164 C 0.5962(6) 0.28960(13) 0.45333(14) 0.118(3) Uani 1 1 d . . . . .
H16G H 0.573058 0.298102 0.436059 0.177 Uiso 1 1 calc R U . . .
H16H H 0.677007 0.286924 0.454987 0.177 Uiso 1 1 calc R U . . .
H16I H 0.572977 0.308287 0.465679 0.177 Uiso 1 1 calc R U . . .
C165 C 0.5725(6) 0.23300(19) 0.49391(12) 0.113(2) Uani 1 1 d . U . . .
H16J H 0.610847 0.255015 0.501689 0.169 Uiso 1 1 calc R U . . .
H16K H 0.622098 0.210993 0.494992 0.169 Uiso 1 1 calc R U . . .
H16L H 0.506092 0.227513 0.502961 0.169 Uiso 1 1 calc R U . . .
C166 C 0.6155(2) 0.06702(8) 0.40879(7) 0.0352(7) Uani 1 1 d . . . . .
C167 C 0.6311(2) 0.06191(10) 0.43496(7) 0.0449(8) Uani 1 1 d . . . . .
H167 H 0.620818 0.082542 0.446155 0.054 Uiso 1 1 calc R U . . .
C168 C 0.6617(3) 0.02654(12) 0.44470(9) 0.0583(11) Uani 1 1 d . . . . .
H168 H 0.670596 0.022793 0.462593 0.070 Uiso 1 1 calc R U . . .
C169 C 0.6791(3) -0.00307(11) 0.42840(11) 0.0664(13) Uani 1 1 d . . . . .
H169 H 0.700885 -0.027140 0.435104 0.080 Uiso 1 1 calc R U . . .
C170 C 0.6653(3) 0.00193(10) 0.40275(10) 0.0586(11) Uani 1 1 d . . . . .
H170 H 0.678895 -0.018583 0.391692 0.070 Uiso 1 1 calc R U . . .
C171 C 0.6317(3) 0.03666(9) 0.39260(8) 0.0446(8) Uani 1 1 d . . . . .
H171 H 0.619790 0.039689 0.374696 0.053 Uiso 1 1 calc R U . . .
C172 C 0.1721(2) 0.10446(8) 0.35525(6) 0.0301(6) Uani 1 1 d . . . . .
C173 C 0.0845(2) 0.11328(9) 0.33764(6) 0.0381(7) Uani 1 1 d . . . . .
H173 H 0.035246 0.133405 0.340970 0.046 Uiso 1 1 calc R U . . .
C174 C 0.0695(3) 0.09272(11) 0.31542(6) 0.0443(8) Uani 1 1 d . . . . .
H174 H 0.009432 0.098547 0.303493 0.053 Uiso 1 1 calc R U . . .
C175 C 0.1419(3) 0.06355(10) 0.31040(6) 0.0415(7) Uani 1 1 d . . . . .
H175 H 0.129210 0.049350 0.295151 0.050 Uiso 1 1 calc R U . . .
C176 C 0.2332(2) 0.05434(9) 0.32712(6) 0.0336(6) Uani 1 1 d . . . . .
C177 C 0.2467(2) 0.07556(8) 0.34984(5) 0.0289(6) Uani 1 1 d . . . . .
C178 C 0.4724(3) 0.03999(11) 0.31232(8) 0.0525(9) Uani 1 1 d . . . . .
H17D H 0.520978 0.021594 0.304664 0.079 Uiso 1 1 calc R U . . .
H17E H 0.507209 0.048712 0.328616 0.079 Uiso 1 1 calc R U . . .
H17F H 0.460109 0.061667 0.300837 0.079 Uiso 1 1 calc R U . . .
C179 C 0.3588(4) -0.02138(10) 0.34191(8) 0.0576(10) Uani 1 1 d . . . . .
H17G H 0.403051 -0.041699 0.334942 0.086 Uiso 1 1 calc R U . . .
H17H H 0.286923 -0.031523 0.346185 0.086 Uiso 1 1 calc R U . . .
H17I H 0.398062 -0.011100 0.357278 0.086 Uiso 1 1 calc R U . . .
C180 C 0.2809(4) -0.00623(13) 0.28773(8) 0.0645(11) Uani 1 1 d . . . . .
H18D H 0.268954 0.012892 0.274324 0.097 Uiso 1 1 calc R U . . .
H18E H 0.210360 -0.018647 0.290664 0.097 Uiso 1 1 calc R U . . .
H18F H 0.334026 -0.025175 0.282459 0.097 Uiso 1 1 calc R U . . .
C181 C 0.0949(2) 0.09892(8) 0.40531(6) 0.0274(6) Uani 1 1 d . . . . .
C182 C 0.0211(2) 0.07331(8) 0.39291(6) 0.0341(6) Uani 1 1 d . . . . .
H182 H 0.022808 0.069497 0.375078 0.041 Uiso 1 1 calc R U . . .
C183 C -0.0542(2) 0.05353(9) 0.40650(7) 0.0390(7) Uani 1 1 d . . . . .
H183 H -0.106093 0.036999 0.397854 0.047 Uiso 1 1 calc R U . . .
C184 C -0.0544(3) 0.05773(9) 0.43250(7) 0.0406(7) Uani 1 1 d . . . . .
H184 H -0.106002 0.043627 0.441529 0.049 Uiso 1 1 calc R U . . .
C185 C 0.0194(2) 0.08218(9) 0.44604(6) 0.0351(6) Uani 1 1 d . . . . .
C186 C 0.0904(2) 0.10405(8) 0.43176(6) 0.0300(6) Uani 1 1 d . . . . .
C187 C 0.1655(3) 0.05722(13) 0.49217(8) 0.0625(11) Uani 1 1 d . . . . .
H18G H 0.225775 0.072708 0.486145 0.094 Uiso 1 1 calc R U . . .
H18H H 0.168947 0.031722 0.484879 0.094 Uiso 1 1 calc R U . . .
H18I H 0.173324 0.055559 0.510789 0.094 Uiso 1 1 calc R U . . .
C188 C 0.0105(5) 0.12450(13) 0.49941(9) 0.0768(14) Uani 1 1 d . . . . .
H18J H -0.051675 0.138646 0.491116 0.115 Uiso 1 1 calc R U . . .
H18K H 0.078234 0.139707 0.499225 0.115 Uiso 1 1 calc R U . . .
H18L H -0.005208 0.118959 0.517058 0.115 Uiso 1 1 calc R U . . .
C189 C -0.0823(4) 0.04697(15) 0.49162(9) 0.0766(14) Uani 1 1 d . . . . .
H18M H -0.076859 0.043949 0.510166 0.115 Uiso 1 1 calc R U . . .
H18N H -0.073877 0.022205 0.483543 0.115 Uiso 1 1 calc R U . . .
H18O H -0.154777 0.057693 0.486161 0.115 Uiso 1 1 calc R U . . .
C190 C 0.1250(2) 0.17254(8) 0.38409(6) 0.0321(6) Uani 1 1 d . . . . .
C191 C 0.1865(3) 0.20510(9) 0.38168(7) 0.0438(8) Uani 1 1 d . . . . .
H191 H 0.264809 0.203585 0.381376 0.053 Uiso 1 1 calc R U . . .
C192 C 0.1340(3) 0.24017(10) 0.37969(9) 0.0557(10) Uani 1 1 d . . . . .
H192 H 0.176652 0.262516 0.377946 0.067 Uiso 1 1 calc R U . . .
C193 C 0.0206(3) 0.24264(11) 0.38024(8) 0.0553(10) Uani 1 1 d . . . . .
H193 H -0.014961 0.266631 0.378739 0.066 Uiso 1 1 calc R U . . .
C194 C -0.0409(3) 0.21055(11) 0.38295(8) 0.0524(9) Uani 1 1 d . . . . .
H194 H -0.119049 0.212375 0.383591 0.063 Uiso 1 1 calc R U . . .
C195 C 0.0101(3) 0.17533(10) 0.38477(7) 0.0432(8) Uani 1 1 d . . . . .
H195 H -0.033221 0.153120 0.386481 0.052 Uiso 1 1 calc R U . . .
C196 C 0.1040(3) 0.17966(10) 0.44983(7) 0.0497(8) Uani 1 1 d . . . . .
H19A H 0.088291 0.190130 0.432725 0.075 Uiso 1 1 calc R U . . .
H19B H 0.146371 0.198148 0.460410 0.075 Uiso 1 1 calc R U . . .
H19C H 0.034091 0.174057 0.457465 0.075 Uiso 1 1 calc R U . . .
N5 N 0.5492(9) 0.5765(3) 0.2471(2) 0.211(4) Uani 1 1 d . U . . .
C197 C 0.4922(6) 0.5990(2) 0.25297(15) 0.118(2) Uani 1 1 d D U . . .
C198 C 0.4012(7) 0.6209(2) 0.26139(16) 0.141(3) Uani 1 1 d D U . . .
H19D H 0.364872 0.634463 0.246862 0.211 Uiso 1 1 calc R U . . .
H19E H 0.429049 0.639287 0.274250 0.211 Uiso 1 1 calc R U . . .
H19F H 0.347614 0.604033 0.268792 0.211 Uiso 1 1 calc R U . . .
N6 N 0.0543(8) 0.4134(3) 0.24810(18) 0.189(3) Uani 1 1 d . U . . .
C199 C -0.0047(6) 0.3917(2) 0.25447(14) 0.111(2) Uani 1 1 d D U . . .
C200 C -0.0958(7) 0.3710(2) 0.26406(16) 0.143(3) Uani 1 1 d D U . . .
H20A H -0.146877 0.388722 0.271551 0.214 Uiso 1 1 calc R U . . .
H20B H -0.067423 0.352972 0.277088 0.214 Uiso 1 1 calc R U . . .
H20C H -0.135196 0.357148 0.250069 0.214 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
N1 Fe1 P1 96.01(8) . . ?
N1 Fe1 S3 90.69(9) . . ?
P1 Fe1 S3 88.63(3) . . ?
N1 Fe1 P2 98.22(8) . . ?
P1 Fe1 P2 163.99(4) . . ?
S3 Fe1 P2 83.92(3) . . ?
N1 Fe1 S2 91.01(9) . . ?
P1 Fe1 S2 87.61(3) . . ?
S3 Fe1 S2 176.02(3) . . ?
P2 Fe1 S2 99.39(3) . . ?
N1 Fe1 S1 177.21(9) . . ?
P1 Fe1 S1 81.23(3) . . ?
S3 Fe1 S1 88.89(3) . . ?
P2 Fe1 S1 84.47(3) . . ?
S2 Fe1 S1 89.24(3) . . ?
C6 S1 Fe1 107.56(10) . . ?
C15 S2 Fe1 105.43(10) . . ?
C30 S3 Fe1 104.85(10) . . ?
C39 S4 C49 103.73(15) . . ?
C10 P1 C1 107.46(13) . . ?
C10 P1 C19 107.56(13) . . ?
C1 P1 C19 107.38(14) . . ?
C10 P1 Fe1 108.19(9) . . ?
C1 P1 Fe1 111.51(10) . . ?
C19 P1 Fe1 114.47(9) . . ?
C25 P2 C43 105.81(14) . . ?
C25 P2 C34 103.18(13) . . ?
C43 P2 C34 101.84(13) . . ?
C25 P2 Fe1 103.77(9) . . ?
C43 P2 Fe1 123.07(10) . . ?
C34 P2 Fe1 117.11(9) . . ?
C8 Si1 C7 110.3(3) . . ?
C8 Si1 C9 106.3(2) . . ?
C7 Si1 C9 108.5(3) . . ?
C8 Si1 C5 111.81(18) . . ?
C7 Si1 C5 110.82(18) . . ?
C9 Si1 C5 108.86(19) . . ?
C16 Si2 C17 108.5(3) . . ?
C16 Si2 C18 110.9(3) . . ?
C17 Si2 C18 105.3(3) . . ?
C16 Si2 C14 108.47(18) . . ?
C17 Si2 C14 115.44(18) . . ?
C18 Si2 C14 108.2(2) . . ?
C31 Si3 C33 108.51(18) . . ?
C31 Si3 C32 107.0(2) . . ?
C33 Si3 C32 110.3(2) . . ?
C31 Si3 C29 108.35(16) . . ?
C33 Si3 C29 110.15(15) . . ?
C32 Si3 C29 112.37(16) . . ?
C42 Si4 C40 107.5(2) . . ?
C42 Si4 C41 108.5(2) . . ?
C40 Si4 C41 109.5(2) . . ?
C42 Si4 C38 118.41(17) . . ?
C40 Si4 C38 105.40(19) . . ?
C41 Si4 C38 107.23(17) . . ?
O1 N1 Fe1 176.1(3) . . ?
C2 C1 C6 121.0(3) . . ?
C2 C1 P1 125.3(2) . . ?
C6 C1 P1 113.5(2) . . ?
C3 C2 C1 119.1(3) . . ?
C4 C3 C2 120.0(3) . . ?
C3 C4 C5 122.9(3) . . ?
C4 C5 C6 116.6(3) . . ?
C4 C5 Si1 120.0(3) . . ?
C6 C5 Si1 123.4(2) . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 S1 118.7(2) . . ?
C5 C6 S1 121.0(2) . . ?
C11 C10 C15 121.3(3) . . ?
C11 C10 P1 121.3(2) . . ?
C15 C10 P1 117.4(2) . . ?
C12 C11 C10 119.4(3) . . ?
C11 C12 C13 119.2(3) . . ?
C12 C13 C14 123.7(3) . . ?
C13 C14 C15 116.9(3) . . ?
C13 C14 Si2 118.1(2) . . ?
C15 C14 Si2 124.9(2) . . ?
C10 C15 C14 119.5(3) . . ?
C10 C15 S2 121.1(2) . . ?
C14 C15 S2 119.4(2) . . ?
C24 C19 C20 119.5(3) . . ?
C24 C19 P1 119.8(2) . . ?
C20 C19 P1 120.5(2) . . ?
C21 C20 C19 120.1(3) . . ?
C22 C21 C20 120.2(3) . . ?
C21 C22 C23 120.3(3) . . ?
C22 C23 C24 120.1(4) . . ?
C19 C24 C23 119.8(3) . . ?
C30 C25 C26 119.4(3) . . ?
C30 C25 P2 116.5(2) . . ?
C26 C25 P2 124.1(2) . . ?
C27 C26 C25 120.0(3) . . ?
C26 C27 C28 119.8(3) . . ?
C27 C28 C29 122.8(3) . . ?
C28 C29 C30 116.0(3) . . ?
C28 C29 Si3 120.9(2) . . ?
C30 C29 Si3 123.0(2) . . ?
C25 C30 C29 121.9(3) . . ?
C25 C30 S3 119.6(2) . . ?
C29 C30 S3 118.6(2) . . ?
C35 C34 C39 119.7(3) . . ?
C35 C34 P2 119.3(2) . . ?
C39 C34 P2 120.9(2) . . ?
C36 C35 C34 119.8(3) . . ?
C37 C36 C35 119.7(3) . . ?
C36 C37 C38 123.1(3) . . ?
C37 C38 C39 116.2(3) . . ?
C37 C38 Si4 112.9(2) . . ?
C39 C38 Si4 130.8(2) . . ?
C34 C39 C38 121.5(3) . . ?
C34 C39 S4 117.5(2) . . ?
C38 C39 S4 120.9(2) . . ?
C48 C43 C44 119.1(3) . . ?
C48 C43 P2 121.3(2) . . ?
C44 C43 P2 119.6(2) . . ?
C45 C44 C43 120.3(3) . . ?
C46 C45 C44 120.4(3) . . ?
C45 C46 C47 119.7(3) . . ?
C46 C47 C48 120.7(3) . . ?
C43 C48 C47 119.8(3) . . ?
N2 Fe2 P3 94.37(9) . . ?
N2 Fe2 P4 99.38(9) . . ?
P3 Fe2 P4 165.95(4) . . ?
N2 Fe2 S6 92.94(10) . . ?
P3 Fe2 S6 87.41(3) . . ?
P4 Fe2 S6 94.70(3) . . ?
N2 Fe2 S7 90.02(10) . . ?
P3 Fe2 S7 94.13(3) . . ?
P4 Fe2 S7 83.06(3) . . ?
S6 Fe2 S7 176.55(4) . . ?
N2 Fe2 S5 173.83(9) . . ?
P3 Fe2 S5 80.38(3) . . ?
P4 Fe2 S5 85.72(3) . . ?
S6 Fe2 S5 90.07(3) . . ?
S7 Fe2 S5 87.15(3) . . ?
C55 S5 Fe2 107.43(11) . . ?
C64 S6 Fe2 106.20(11) . . ?
C79 S7 Fe2 104.52(10) . . ?
C88 S8 C98 102.2(2) . . ?
C50 P3 C59 108.01(15) . . ?
C50 P3 C68 106.80(15) . . ?
C59 P3 C68 106.88(16) . . ?
C50 P3 Fe2 110.96(11) . . ?
C59 P3 Fe2 107.91(10) . . ?
C68 P3 Fe2 115.98(10) . . ?
C74 P4 C92 105.49(14) . . ?
C74 P4 C83 102.82(13) . . ?
C92 P4 C83 104.48(13) . . ?
C74 P4 Fe2 104.29(9) . . ?
C92 P4 Fe2 123.26(10) . . ?
C83 P4 Fe2 114.37(9) . . ?
C58 Si5 C56 109.4(3) . . ?
C58 Si5 C57 108.9(3) . . ?
C56 Si5 C57 108.0(2) . . ?
C58 Si5 C54 111.7(2) . . ?
C56 Si5 C54 110.9(2) . . ?
C57 Si5 C54 108.0(2) . . ?
C66 Si6 C65 107.9(3) . . ?
C66 Si6 C67 107.3(3) . . ?
C65 Si6 C67 108.7(3) . . ?
C66 Si6 C63 114.47(19) . . ?
C65 Si6 C63 108.4(2) . . ?
C67 Si6 C63 109.9(2) . . ?
C81 Si7 C80 110.9(3) . . ?
C81 Si7 C82 106.7(3) . . ?
C80 Si7 C82 108.4(3) . . ?
C81 Si7 C78 109.52(18) . . ?
C80 Si7 C78 112.79(19) . . ?
C82 Si7 C78 108.27(19) . . ?
C90 Si8 C91 107.2(3) . . ?
C90 Si8 C89 113.1(3) . . ?
C91 Si8 C89 106.2(3) . . ?
C90 Si8 C87 111.4(3) . . ?
C91 Si8 C87 107.6(2) . . ?
C89 Si8 C87 111.1(2) . . ?
O2 N2 Fe2 174.2(3) . . ?
C55 C50 C51 121.6(3) . . ?
C55 C50 P3 113.5(2) . . ?
C51 C50 P3 124.7(3) . . ?
C52 C51 C50 118.3(4) . . ?
C53 C52 C51 120.0(3) . . ?
C52 C53 C54 123.5(4) . . ?
C53 C54 C55 116.0(3) . . ?
C53 C54 Si5 120.0(3) . . ?
C55 C54 Si5 124.0(2) . . ?
C50 C55 C54 120.6(3) . . ?
C50 C55 S5 118.3(2) . . ?
C54 C55 S5 121.1(3) . . ?
C60 C59 C64 120.4(3) . . ?
C60 C59 P3 122.0(3) . . ?
C64 C59 P3 117.6(2) . . ?
C61 C60 C59 119.7(3) . . ?
C60 C61 C62 119.8(3) . . ?
C61 C62 C63 123.4(4) . . ?
C62 C63 C64 116.2(3) . . ?
C62 C63 Si6 119.8(3) . . ?
C64 C63 Si6 124.0(2) . . ?
C59 C64 C63 120.5(3) . . ?
C59 C64 S6 120.8(2) . . ?
C63 C64 S6 118.7(2) . . ?
C73 C68 C69 119.3(3) . . ?
C73 C68 P3 119.9(3) . . ?
C69 C68 P3 120.6(3) . . ?
C70 C69 C68 119.8(4) . . ?
C71 C70 C69 119.8(4) . . ?
C72 C71 C70 120.8(4) . . ?
C71 C72 C73 119.8(5) . . ?
C68 C73 C72 120.4(4) . . ?
C75 C74 C79 120.4(3) . . ?
C75 C74 P4 123.7(2) . . ?
C79 C74 P4 115.9(2) . . ?
C76 C75 C74 119.8(3) . . ?
C75 C76 C77 120.0(3) . . ?
C76 C77 C78 122.5(3) . . ?
C77 C78 C79 116.9(3) . . ?
C77 C78 Si7 119.2(3) . . ?
C79 C78 Si7 123.9(2) . . ?
C74 C79 C78 120.5(3) . . ?
C74 C79 S7 119.5(2) . . ?
C78 C79 S7 120.0(2) . . ?
C84 C83 C88 119.0(3) . . ?
C84 C83 P4 119.3(2) . . ?
C88 C83 P4 121.7(2) . . ?
C85 C84 C83 119.6(3) . . ?
C86 C85 C84 120.4(3) . . ?
C85 C86 C87 122.1(3) . . ?
C86 C87 C88 117.2(3) . . ?
C86 C87 Si8 116.9(3) . . ?
C88 C87 Si8 125.7(3) . . ?
C87 C88 C83 121.3(3) . . ?
C87 C88 S8 120.3(3) . . ?
C83 C88 S8 118.3(2) . . ?
C97 C92 C93 119.3(3) . . ?
C97 C92 P4 120.7(2) . . ?
C93 C92 P4 119.9(3) . . ?
C94 C93 C92 119.7(3) . . ?
C95 C94 C93 120.9(3) . . ?
C96 C95 C94 119.6(3) . . ?
C95 C96 C97 120.2(3) . . ?
C92 C97 C96 120.2(3) . . ?
N3 Fe3 P5 94.61(9) . . ?
N3 Fe3 P6 99.14(9) . . ?
P5 Fe3 P6 165.75(4) . . ?
N3 Fe3 S10 91.82(10) . . ?
P5 Fe3 S10 87.33(3) . . ?
P6 Fe3 S10 95.93(3) . . ?
N3 Fe3 S11 90.53(9) . . ?
P5 Fe3 S11 92.88(3) . . ?
P6 Fe3 S11 83.30(3) . . ?
S10 Fe3 S11 177.62(4) . . ?
N3 Fe3 S9 174.48(9) . . ?
P5 Fe3 S9 80.27(3) . . ?
P6 Fe3 S9 85.84(3) . . ?
S10 Fe3 S9 90.01(3) . . ?
S11 Fe3 S9 87.69(3) . . ?
C104 S9 Fe3 107.01(11) . . ?
C113 S10 Fe3 105.89(11) . . ?
C128 S11 Fe3 104.95(10) . . ?
C137 S12 C147 101.88(19) . . ?
C99 P5 C108 107.46(15) . . ?
C99 P5 C117 106.49(15) . . ?
C108 P5 C117 107.57(15) . . ?
C99 P5 Fe3 111.01(10) . . ?
C108 P5 Fe3 108.02(10) . . ?
C117 P5 Fe3 115.94(9) . . ?
C123 P6 C141 105.49(14) . . ?
C123 P6 C132 102.76(13) . . ?
C141 P6 C132 104.45(13) . . ?
C123 P6 Fe3 104.17(9) . . ?
C141 P6 Fe3 123.33(10) . . ?
C132 P6 Fe3 114.48(9) . . ?
C105 Si9 C107 110.4(2) . . ?
C105 Si9 C106 108.6(2) . . ?
C107 Si9 C106 108.6(2) . . ?
C105 Si9 C103 111.61(17) . . ?
C107 Si9 C103 110.5(2) . . ?
C106 Si9 C103 106.99(18) . . ?
C114 Si10 C115 107.9(3) . . ?
C114 Si10 C116 107.9(3) . . ?
C115 Si10 C116 108.0(3) . . ?
C114 Si10 C112 113.95(18) . . ?
C115 Si10 C112 108.6(2) . . ?
C116 Si10 C112 110.3(2) . . ?
C130 Si11 C131 111.8(3) . . ?
C130 Si11 C129 107.0(3) . . ?
C131 Si11 C129 108.1(3) . . ?
C130 Si11 C127 109.7(2) . . ?
C131 Si11 C127 112.0(2) . . ?
C129 Si11 C127 108.06(19) . . ?
C139 Si12 C140 112.8(3) . . ?
C139 Si12 C138 107.5(2) . . ?
C140 Si12 C138 106.3(3) . . ?
C139 Si12 C136 111.2(3) . . ?
C140 Si12 C136 111.1(2) . . ?
C138 Si12 C136 107.63(19) . . ?
O3 N3 Fe3 174.7(3) . . ?
C100 C99 C104 121.4(3) . . ?
C100 C99 P5 125.1(3) . . ?
C104 C99 P5 113.4(2) . . ?
C101 C100 C99 119.0(3) . . ?
C100 C101 C102 119.8(3) . . ?
C101 C102 C103 123.3(3) . . ?
C102 C103 C104 116.1(3) . . ?
C102 C103 Si9 119.7(3) . . ?
C104 C103 Si9 124.2(2) . . ?
C99 C104 C103 120.4(3) . . ?
C99 C104 S9 118.1(2) . . ?
C103 C104 S9 121.4(2) . . ?
C113 C108 C109 120.8(3) . . ?
C113 C108 P5 117.4(2) . . ?
C109 C108 P5 121.8(3) . . ?
C110 C109 C108 119.7(3) . . ?
C109 C110 C111 119.7(3) . . ?
C110 C111 C112 123.2(3) . . ?
C111 C112 C113 116.2(3) . . ?
C111 C112 Si10 120.0(3) . . ?
C113 C112 Si10 123.8(2) . . ?
C108 C113 C112 120.4(3) . . ?
C108 C113 S10 121.3(2) . . ?
C112 C113 S10 118.3(2) . . ?
C118 C117 C122 119.3(3) . . ?
C118 C117 P5 121.0(3) . . ?
C122 C117 P5 119.4(3) . . ?
C117 C118 C119 120.0(4) . . ?
C120 C119 C118 120.0(4) . . ?
C119 C120 C121 120.9(4) . . ?
C120 C121 C122 120.1(5) . . ?
C121 C122 C117 119.8(4) . . ?
C124 C123 C128 120.4(3) . . ?
C124 C123 P6 123.2(2) . . ?
C128 C123 P6 116.2(2) . . ?
C125 C124 C123 119.8(3) . . ?
C126 C125 C124 119.4(3) . . ?
C125 C126 C127 123.1(3) . . ?
C126 C127 C128 116.6(3) . . ?
C126 C127 Si11 119.4(3) . . ?
C128 C127 Si11 124.0(2) . . ?
C123 C128 C127 120.6(3) . . ?
C123 C128 S11 119.4(2) . . ?
C127 C128 S11 120.0(2) . . ?
C133 C132 C137 118.7(3) . . ?
C133 C132 P6 119.8(2) . . ?
C137 C132 P6 121.4(2) . . ?
C132 C133 C134 120.3(3) . . ?
C135 C134 C133 120.0(3) . . ?
C134 C135 C136 122.4(3) . . ?
C135 C136 C137 116.6(3) . . ?
C135 C136 Si12 117.7(2) . . ?
C137 C136 Si12 125.5(3) . . ?
C132 C137 C136 121.6(3) . . ?
C132 C137 S12 118.7(2) . . ?
C136 C137 S12 119.7(3) . . ?
C146 C141 C142 119.3(3) . . ?
C146 C141 P6 120.9(2) . . ?
C142 C141 P6 119.8(2) . . ?
C143 C142 C141 120.7(3) . . ?
C144 C143 C142 119.7(3) . . ?
C143 C144 C145 120.3(3) . . ?
C144 C145 C146 120.1(3) . . ?
C141 C146 C145 119.9(3) . . ?
N4 Fe4 P7 95.31(8) . . ?
N4 Fe4 S15 90.59(9) . . ?
P7 Fe4 S15 88.69(3) . . ?
N4 Fe4 P8 98.60(8) . . ?
P7 Fe4 P8 164.27(4) . . ?
S15 Fe4 P8 83.87(3) . . ?
N4 Fe4 S14 91.53(9) . . ?
P7 Fe4 S14 87.71(3) . . ?
S15 Fe4 S14 175.97(3) . . ?
P8 Fe4 S14 99.19(3) . . ?
N4 Fe4 S13 176.36(8) . . ?
P7 Fe4 S13 81.08(3) . . ?
S15 Fe4 S13 88.89(3) . . ?
P8 Fe4 S13 84.93(3) . . ?
S14 Fe4 S13 88.78(3) . . ?
C153 S13 Fe4 107.08(10) . . ?
C162 S14 Fe4 105.44(11) . . ?
C177 S15 Fe4 105.06(10) . . ?
C186 S16 C196 104.38(15) . . ?
C157 P7 C148 107.73(14) . . ?
C157 P7 C166 107.13(14) . . ?
C148 P7 C166 108.20(14) . . ?
C157 P7 Fe4 108.28(10) . . ?
C148 P7 Fe4 111.05(10) . . ?
C166 P7 Fe4 114.19(9) . . ?
C172 P8 C190 106.15(13) . . ?
C172 P8 C181 102.60(13) . . ?
C190 P8 C181 102.12(13) . . ?
C172 P8 Fe4 103.84(9) . . ?
C190 P8 Fe4 123.38(10) . . ?
C181 P8 Fe4 116.58(9) . . ?
C154 Si13 C156 110.1(3) . . ?
C154 Si13 C155 106.6(2) . . ?
C156 Si13 C155 108.8(3) . . ?
C154 Si13 C152 111.76(18) . . ?
C156 Si13 C152 111.02(19) . . ?
C155 Si13 C152 108.38(19) . . ?
C163 Si14 C164 109.7(3) . . ?
C163 Si14 C165 109.8(3) . . ?
C164 Si14 C165 104.6(3) . . ?
C163 Si14 C161 118.7(2) . . ?
C164 Si14 C161 109.0(2) . . ?
C165 Si14 C161 104.0(2) . . ?
C180 Si15 C178 109.50(19) . . ?
C180 Si15 C179 106.5(2) . . ?
C178 Si15 C179 109.33(19) . . ?
C180 Si15 C176 108.50(17) . . ?
C178 Si15 C176 109.94(15) . . ?
C179 Si15 C176 113.01(16) . . ?
C188 Si16 C189 106.2(2) . . ?
C188 Si16 C187 110.8(2) . . ?
C189 Si16 C187 107.8(2) . . ?
C188 Si16 C185 116.57(19) . . ?
C189 Si16 C185 107.54(18) . . ?
C187 Si16 C185 107.57(17) . . ?
O4 N4 Fe4 176.1(2) . . ?
C149 C148 C153 120.9(3) . . ?
C149 C148 P7 125.5(3) . . ?
C153 C148 P7 113.3(2) . . ?
C150 C149 C148 119.1(3) . . ?
C151 C150 C149 119.6(3) . . ?
C150 C151 C152 123.5(3) . . ?
C151 C152 C153 116.5(3) . . ?
C151 C152 Si13 120.5(3) . . ?
C153 C152 Si13 123.1(2) . . ?
C148 C153 C152 120.4(3) . . ?
C148 C153 S13 118.7(2) . . ?
C152 C153 S13 120.8(2) . . ?
C158 C157 C162 120.9(3) . . ?
C158 C157 P7 121.4(3) . . ?
C162 C157 P7 117.7(2) . . ?
C159 C158 C157 119.7(4) . . ?
C158 C159 C160 119.7(3) . . ?
C159 C160 C161 123.2(3) . . ?
C160 C161 C162 116.8(3) . . ?
C160 C161 Si14 114.1(3) . . ?
C162 C161 Si14 129.1(2) . . ?
C157 C162 C161 119.7(3) . . ?
C157 C162 S14 120.8(2) . . ?
C161 C162 S14 119.5(2) . . ?
C167 C166 C171 119.5(3) . . ?
C167 C166 P7 119.1(3) . . ?
C171 C166 P7 121.1(3) . . ?
C166 C167 C168 119.8(4) . . ?
C169 C168 C167 119.9(4) . . ?
C170 C169 C168 120.4(4) . . ?
C169 C170 C171 120.7(4) . . ?
C170 C171 C166 119.6(4) . . ?
C173 C172 C177 119.8(3) . . ?
C173 C172 P8 123.9(2) . . ?
C177 C172 P8 116.1(2) . . ?
C174 C173 C172 119.8(3) . . ?
C173 C174 C175 120.2(3) . . ?
C174 C175 C176 122.1(3) . . ?
C175 C176 C177 116.8(3) . . ?
C175 C176 Si15 120.0(2) . . ?
C177 C176 Si15 123.1(2) . . ?
C172 C177 C176 121.2(3) . . ?
C172 C177 S15 119.9(2) . . ?
C176 C177 S15 118.9(2) . . ?
C182 C181 C186 118.6(3) . . ?
C182 C181 P8 119.5(2) . . ?
C186 C181 P8 121.9(2) . . ?
C183 C182 C181 120.3(3) . . ?
C184 C183 C182 120.3(3) . . ?
C183 C184 C185 121.9(3) . . ?
C184 C185 C186 117.1(3) . . ?
C184 C185 Si16 118.3(2) . . ?
C186 C185 Si16 124.2(2) . . ?
C185 C186 C181 121.5(3) . . ?
C185 C186 S16 119.3(2) . . ?
C181 C186 S16 119.0(2) . . ?
C191 C190 C195 119.2(3) . . ?
C191 C190 P8 121.0(2) . . ?
C195 C190 P8 119.8(2) . . ?
C190 C191 C192 120.1(3) . . ?
C193 C192 C191 120.3(3) . . ?
C194 C193 C192 119.9(3) . . ?
C193 C194 C195 120.5(3) . . ?
C194 C195 C190 120.0(3) . . ?
N5 C197 C198 166.7(11) . . ?
N6 C199 C200 167.1(10) . . ?
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
Fe1 N1 1.642(3) . ?
Fe1 P1 2.2170(7) . ?
Fe1 S3 2.3075(8) . ?
Fe1 P2 2.3084(7) . ?
Fe1 S2 2.3188(8) . ?
Fe1 S1 2.3376(9) . ?
S1 C6 1.760(3) . ?
S2 C15 1.747(3) . ?
S3 C30 1.764(3) . ?
S4 C39 1.783(3) . ?
S4 C49 1.800(4) . ?
P1 C10 1.796(3) . ?
P1 C1 1.799(3) . ?
P1 C19 1.812(3) . ?
P2 C25 1.823(3) . ?
P2 C43 1.830(3) . ?
P2 C34 1.845(3) . ?
Si1 C8 1.845(4) . ?
Si1 C7 1.849(5) . ?
Si1 C9 1.860(5) . ?
Si1 C5 1.889(3) . ?
Si2 C16 1.839(5) . ?
Si2 C17 1.854(5) . ?
Si2 C18 1.863(5) . ?
Si2 C14 1.892(3) . ?
Si3 C31 1.863(4) . ?
Si3 C33 1.867(3) . ?
Si3 C32 1.868(4) . ?
Si3 C29 1.892(3) . ?
Si4 C42 1.854(4) . ?
Si4 C40 1.859(5) . ?
Si4 C41 1.868(4) . ?
Si4 C38 1.902(3) . ?
N1 O1 1.152(3) . ?
C1 C2 1.392(4) . ?
C1 C6 1.402(4) . ?
C2 C3 1.383(5) . ?
C3 C4 1.377(5) . ?
C4 C5 1.406(4) . ?
C5 C6 1.412(4) . ?
C10 C11 1.400(4) . ?
C10 C15 1.408(4) . ?
C11 C12 1.376(5) . ?
C12 C13 1.389(5) . ?
C13 C14 1.391(4) . ?
C14 C15 1.419(4) . ?
C19 C24 1.385(4) . ?
C19 C20 1.393(4) . ?
C20 C21 1.383(4) . ?
C21 C22 1.369(6) . ?
C22 C23 1.381(5) . ?
C23 C24 1.390(4) . ?
C25 C30 1.400(4) . ?
C25 C26 1.401(4) . ?
C26 C27 1.380(5) . ?
C27 C28 1.387(5) . ?
C28 C29 1.406(4) . ?
C29 C30 1.414(4) . ?
C34 C35 1.397(4) . ?
C34 C39 1.404(4) . ?
C35 C36 1.389(4) . ?
C36 C37 1.378(5) . ?
C37 C38 1.403(4) . ?
C38 C39 1.412(4) . ?
C43 C48 1.386(4) . ?
C43 C44 1.393(4) . ?
C44 C45 1.386(4) . ?
C45 C46 1.373(5) . ?
C46 C47 1.376(5) . ?
C47 C48 1.392(4) . ?
Fe2 N2 1.639(3) . ?
Fe2 P3 2.2294(8) . ?
Fe2 P4 2.3067(8) . ?
Fe2 S6 2.3085(9) . ?
Fe2 S7 2.3298(9) . ?
Fe2 S5 2.3330(9) . ?
S5 C55 1.763(3) . ?
S6 C64 1.745(3) . ?
S7 C79 1.768(3) . ?
S8 C88 1.782(3) . ?
S8 C98 1.811(4) . ?
P3 C50 1.796(3) . ?
P3 C59 1.802(3) . ?
P3 C68 1.809(3) . ?
P4 C74 1.818(3) . ?
P4 C92 1.827(3) . ?
P4 C83 1.845(3) . ?
Si5 C58 1.852(5) . ?
Si5 C56 1.862(4) . ?
Si5 C57 1.865(5) . ?
Si5 C54 1.885(4) . ?
Si6 C66 1.846(5) . ?
Si6 C65 1.859(5) . ?
Si6 C67 1.882(6) . ?
Si6 C63 1.901(4) . ?
Si7 C81 1.852(5) . ?
Si7 C80 1.864(5) . ?
Si7 C82 1.868(5) . ?
Si7 C78 1.893(3) . ?
Si8 C90 1.851(6) . ?
Si8 C91 1.859(5) . ?
Si8 C89 1.874(6) . ?
Si8 C87 1.903(4) . ?
N2 O2 1.158(4) . ?
C50 C55 1.393(5) . ?
C50 C51 1.396(4) . ?
C51 C52 1.386(6) . ?
C52 C53 1.373(6) . ?
C53 C54 1.404(4) . ?
C54 C55 1.407(5) . ?
C59 C60 1.395(4) . ?
C59 C64 1.404(4) . ?
C60 C61 1.374(5) . ?
C61 C62 1.376(6) . ?
C62 C63 1.397(5) . ?
C63 C64 1.420(4) . ?
C68 C73 1.382(5) . ?
C68 C69 1.392(5) . ?
C69 C70 1.391(5) . ?
C70 C71 1.372(7) . ?
C71 C72 1.368(7) . ?
C72 C73 1.386(5) . ?
C74 C75 1.390(4) . ?
C74 C79 1.405(4) . ?
C75 C76 1.378(5) . ?
C76 C77 1.380(5) . ?
C77 C78 1.405(5) . ?
C78 C79 1.412(4) . ?
C83 C84 1.398(4) . ?
C83 C88 1.404(4) . ?
C84 C85 1.389(4) . ?
C85 C86 1.370(5) . ?
C86 C87 1.395(5) . ?
C87 C88 1.403(4) . ?
C92 C97 1.379(4) . ?
C92 C93 1.392(4) . ?
C93 C94 1.383(5) . ?
C94 C95 1.375(6) . ?
C95 C96 1.372(5) . ?
C96 C97 1.394(4) . ?
Fe3 N3 1.644(3) . ?
Fe3 P5 2.2260(8) . ?
Fe3 P6 2.3091(8) . ?
Fe3 S10 2.3105(9) . ?
Fe3 S11 2.3259(8) . ?
Fe3 S9 2.3415(9) . ?
S9 C104 1.766(3) . ?
S10 C113 1.749(3) . ?
S11 C128 1.770(3) . ?
S12 C137 1.783(3) . ?
S12 C147 1.812(4) . ?
P5 C99 1.797(3) . ?
P5 C108 1.807(3) . ?
P5 C117 1.810(3) . ?
P6 C123 1.824(3) . ?
P6 C141 1.825(3) . ?
P6 C132 1.842(3) . ?
Si9 C105 1.850(4) . ?
Si9 C107 1.860(4) . ?
Si9 C106 1.867(4) . ?
Si9 C103 1.885(4) . ?
Si10 C114 1.850(5) . ?
Si10 C115 1.859(5) . ?
Si10 C116 1.875(5) . ?
Si10 C112 1.896(3) . ?
Si11 C130 1.848(5) . ?
Si11 C131 1.856(5) . ?
Si11 C129 1.872(5) . ?
Si11 C127 1.889(3) . ?
Si12 C139 1.862(6) . ?
Si12 C140 1.868(5) . ?
Si12 C138 1.868(5) . ?
Si12 C136 1.893(4) . ?
N3 O3 1.153(3) . ?
C99 C100 1.389(4) . ?
C99 C104 1.398(4) . ?
C100 C101 1.379(5) . ?
C101 C102 1.381(5) . ?
C102 C103 1.403(4) . ?
C103 C104 1.411(4) . ?
C108 C113 1.390(4) . ?
C108 C109 1.400(4) . ?
C109 C110 1.370(5) . ?
C110 C111 1.387(6) . ?
C111 C112 1.396(5) . ?
C112 C113 1.430(4) . ?
C117 C118 1.387(5) . ?
C117 C122 1.392(5) . ?
C118 C119 1.390(5) . ?
C119 C120 1.362(7) . ?
C120 C121 1.370(7) . ?
C121 C122 1.384(5) . ?
C123 C124 1.395(4) . ?
C123 C128 1.400(4) . ?
C124 C125 1.386(5) . ?
C125 C126 1.376(5) . ?
C126 C127 1.406(5) . ?
C127 C128 1.411(4) . ?
C132 C133 1.388(4) . ?
C132 C137 1.404(4) . ?
C133 C134 1.392(4) . ?
C134 C135 1.367(5) . ?
C135 C136 1.396(5) . ?
C136 C137 1.411(4) . ?
C141 C146 1.391(4) . ?
C141 C142 1.397(4) . ?
C142 C143 1.384(5) . ?
C143 C144 1.384(6) . ?
C144 C145 1.386(5) . ?
C145 C146 1.395(4) . ?
Fe4 N4 1.641(3) . ?
Fe4 P7 2.2165(7) . ?
Fe4 S15 2.3074(8) . ?
Fe4 P8 2.3146(7) . ?
Fe4 S14 2.3160(8) . ?
Fe4 S13 2.3335(8) . ?
S13 C153 1.758(3) . ?
S14 C162 1.757(3) . ?
S15 C177 1.761(3) . ?
S16 C186 1.782(3) . ?
S16 C196 1.804(3) . ?
P7 C157 1.793(3) . ?
P7 C148 1.798(3) . ?
P7 C166 1.816(3) . ?
P8 C172 1.819(3) . ?
P8 C190 1.831(3) . ?
P8 C181 1.846(3) . ?
Si13 C154 1.846(4) . ?
Si13 C156 1.853(4) . ?
Si13 C155 1.862(4) . ?
Si13 C152 1.889(3) . ?
Si14 C163 1.803(7) . ?
Si14 C164 1.843(5) . ?
Si14 C165 1.887(6) . ?
Si14 C161 1.887(4) . ?
Si15 C180 1.866(4) . ?
Si15 C178 1.866(3) . ?
Si15 C179 1.868(4) . ?
Si15 C176 1.903(3) . ?
Si16 C188 1.854(4) . ?
Si16 C189 1.865(4) . ?
Si16 C187 1.868(4) . ?
Si16 C185 1.896(3) . ?
N4 O4 1.154(3) . ?
C148 C149 1.398(4) . ?
C148 C153 1.400(4) . ?
C149 C150 1.388(5) . ?
C150 C151 1.381(5) . ?
C151 C152 1.396(4) . ?
C152 C153 1.418(4) . ?
C157 C158 1.392(4) . ?
C157 C162 1.408(4) . ?
C158 C159 1.369(5) . ?
C159 C160 1.381(6) . ?
C160 C161 1.398(5) . ?
C161 C162 1.413(4) . ?
C166 C167 1.390(5) . ?
C166 C171 1.391(5) . ?
C167 C168 1.390(5) . ?
C168 C169 1.377(6) . ?
C169 C170 1.361(7) . ?
C170 C171 1.387(5) . ?
C172 C173 1.395(4) . ?
C172 C177 1.403(4) . ?
C173 C174 1.378(5) . ?
C174 C175 1.388(5) . ?
C175 C176 1.403(4) . ?
C176 C177 1.411(4) . ?
C181 C182 1.400(4) . ?
C181 C186 1.409(4) . ?
C182 C183 1.384(4) . ?
C183 C184 1.377(5) . ?
C184 C185 1.401(4) . ?
C185 C186 1.408(4) . ?
C190 C191 1.379(4) . ?
C190 C195 1.395(4) . ?
C191 C192 1.391(4) . ?
C192 C193 1.376(5) . ?
C193 C194 1.367(5) . ?
C194 C195 1.387(5) . ?
N5 C197 1.108(10) . ?
C197 C198 1.440(7) . ?
N6 C199 1.113(10) . ?
C199 C200 1.442(7) . ?
