#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:57:08 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293740 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571968.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_1571968
loop_
_publ_author_name
'Cobb, Caitlyn R.'
'Ngo, Ren K.'
'Dick, Emily J.'
'Lynch, Vincent M.'
'Rose, Michael J.'
_publ_section_title
;
 Multi-phosphine-chelated iron-carbide clusters via redox-promoted
 ligand exchange on an inert hexa-iron-carbide carbonyl cluster,
 [Fe₆(μ₆-C)(μ₂-CO)₄(CO)₁₂]².
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11455
_journal_page_last               11471
_journal_paper_doi               10.1039/d4sc01370k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(C43 H33 Fe3 O8 P3), 3(C7 H8)'
_chemical_formula_sum            'C107 H90 Fe6 O16 P6'
_chemical_formula_weight         2152.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-10-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                101.231(5)
_cell_angle_beta                 99.701(5)
_cell_angle_gamma                104.279(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0809(6)
_cell_length_b                   20.0100(11)
_cell_length_c                   25.3574(12)
_cell_measurement_reflns_used    5732
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      51.8880
_cell_measurement_theta_min      4.5990
_cell_volume                     4734.3(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.760
_diffrn_measured_fraction_theta_max 0.760
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.760
_diffrn_reflns_Laue_measured_fraction_max 0.760
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14550
_diffrn_reflns_point_group_measured_fraction_full 0.760
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        51.952
_diffrn_reflns_theta_max         51.952
_diffrn_reflns_theta_min         4.591
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.695
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.58721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       needle
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.937
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1271
_refine_ls_number_reflns         8051
_refine_ls_number_restraints     433
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1114P)²+45.3231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2349
_refine_ls_wR_factor_ref         0.2546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5745
_reflns_number_total             8051
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01370k3.cif
_cod_data_source_block           compound6
_cod_depositor_comments
'Adding full bibliography for 1571968--1571976.cif.'
_cod_database_code               1571968
_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.
;
_olex2_refinement_description
;
1. Shared sites
{C1A, H03I}
2. Others
 Fixed Uiso: H00R(0.074) H00S(0.046) H00V(0.049) H00X(0.065) H00A(0.048)
 H00B(0.048) H00Z(0.057) H010(0.063) H014(0.067) H017(0.073) H018(0.055)
 H019(0.075) H01A(0.069) H01B(0.074) H01L(0.063) H01M(0.068) H01E(0.07)
 H01F(0.055) H01G(0.062) H01N(0.069) H01I(0.058) H01J(0.053) H01P(0.057)
 H01C(0.055) H01D(0.055) H01Q(0.072) H01O(0.077) H01R(0.066) H01S(0.051)
 H01T(0.051) H01X(0.063) H01Y(0.058) H01H(0.05) H01K(0.05) H02C(0.053)
 H02D(0.053) H023(0.076) H025(0.066) H02A(0.044) H02B(0.044) H027(0.06)
 H028(0.062) H029(0.064) H02F(0.065) H02G(0.076) H02H(0.069) H02E(0.07)
 H02I(0.068) H02K(0.061) H02J(0.065) H02N(0.071) H02L(0.078) H02M(0.071)
 H02O(0.075) H02P(0.065) H02Q(0.069) H02R(0.068) H02S(0.063) H02T(0.055)
 H02U(0.055) H02V(0.062) H02W(0.068) H02Y(0.069) H03A(0.057) H03B(0.057)
 H033(0.077) H038(0.07) H03I(0.071) H02Z(0.069) H03L(0.069) H035(0.067)
 H03C(0.11) H03D(0.105) H03E(0.12) H03F(0.117) H03M(0.183) H03N(0.183)
 H03O(0.183) H03H(0.113) H03P(0.146) H03G(0.244) H03J(0.244) H03K(0.244)
 H03Q(0.158) H03R(0.163) H03S(0.164) HNT2(0.143) H1A(0.099) H1B(0.099)
 H1C(0.099) H1AA(0.1) H1AB(0.1) H1AC(0.1) H3(0.069) H02{(0.071) H4(0.07)
 H5(0.072) H6(0.069)
 Fixed X: H00R(0.804585) H00S(0.502552) H00V(0.237982) H00X(0.763475) H00A(-
 0.008174) H00B(0.101529) H00Z(0.145404) H010(0.214395) H014(0.674942)
 H017(0.164642) H018(0.53037) H019(0.242546) H01A(0.871929) H01B(0.979729)
 H01L(0.219742) H01M(0.344141) H01E(0.800812) H01F(0.83913) H01G(0.804777)
 H01N(-0.048951) H01I(0.865588) H01J(0.75706) H01P(0.145566) H01C(0.924184)
 H01D(0.962061) H01Q(0.129714) H01O(1.009567) H01R(0.324703) H01S(0.079199)
 H01T(0.111447) H01X(0.532155) H01Y(0.866008) H01H(0.904068) H01K(1.010584)
 H02C(0.030033) H02D(0.059367) H023(0.466707) H025(0.756774) H02A(0.91152)
 H02B(0.945022) H027(0.600418) H028(0.702789) H029(0.520069) H02F(0.150511)
 H02G(0.042803) H02H(0.067947) H02E(0.561376) H02I(0.289727) H02K(0.354425)
 H02J(0.535007) H02N(0.502005) H02L(0.465254) H02M(0.843056) H02O(0.58892)
 H02P(0.482553) H02Q(0.472976) H02R(0.503267) H02S(0.506269) H02T(0.110208)
 H02U(0.224312) H02V(0.398064) H02W(0.442109) H02Y(0.59258) H03A(0.750151)
 H03B(0.860656) H033(0.437033) H038(0.031917) H03I(-0.150903) H02Z(-0.182412)
 H03L(-0.031102) H035(0.18323) H03C(-0.172818) H03D(0.09256) H03E(-0.113026)
 H03F(-0.230462) H03M(0.998381) H03N(0.8691) H03O(0.85502) H03H(0.164607)
 H03P(0.790432) H03G(0.13762) H03J(0.065846) H03K(-0.022857) H03Q(1.237182)
 H03R(0.852683) H03S(1.069878) HNT2(1.170654) H1A(0.249285) H1B(0.235304)
 H1C(0.124438) H1AA(-0.113003) H1AB(-0.235856) H1AC(-0.164028) H3(0.075193)
 H02{(0.240671) H4(0.221783) H5(0.047023) H6(-0.124411)
 Fixed Y: H00R(0.630617) H00S(0.1036) H00V(-0.005259) H00X(0.613435)
 H00A(0.094977) H00B(0.065785) H00Z(0.121739) H010(-0.121453) H014(0.145524)
 H017(-0.157653) H018(0.417466) H019(0.434199) H01A(0.141889) H01B(0.049447)
 H01L(0.316898) H01M(0.353922) H01E(0.076673) H01F(0.431115) H01G(0.197018)
 H01N(0.393125) H01I(0.483273) H01J(0.503774) H01P(0.039969) H01C(0.297669)
 H01D(0.365267) H01Q(-0.079065) H01O(0.07856) H01R(-0.023232) H01S(0.167735)
 H01T(0.213606) H01X(0.248255) H01Y(0.387724) H01H(0.443593) H01K(0.41011)
 H02C(0.11326) H02D(0.185156) H023(0.431311) H025(0.097551) H02A(0.298153)
 H02B(0.355924) H027(0.241566) H028(0.545569) H029(0.269405) H02F(0.030578)
 H02G(0.452905) H02H(0.32301) H02E(0.056152) H02I(0.417572) H02K(0.240601)
 H02J(0.511601) H02N(0.428602) H02L(-0.006878) H02M(0.53941) H02O(0.349461)
 H02P(0.486794) H02Q(0.170186) H02R(0.178571) H02S(0.013949) H02T(0.207997)
 H02U(0.164802) H02V(0.423961) H02W(0.30163) H02Y(0.085748) H03A(0.312)
 H03B(0.266706) H033(0.053473) H038(0.315463) H03I(0.325907) H02Z(0.272053)
 H03L(0.207756) H035(0.251164) H03C(0.011638) H03D(0.233912) H03E(0.223201)
 H03F(0.109739) H03M(0.657267) H03N(0.593063) H03O(0.634623) H03H(0.135648)
 H03P(0.487947) H03G(0.016445) H03J(-0.025122) H03K(-0.031424) H03Q(0.547981)
 H03R(0.406329) H03S(0.431771) HNT2(0.632669) H1A(0.206599) H1B(0.167779)
 H1C(0.135322) H1AA(0.369237) H1AB(0.297282) H1AC(0.312203) H3(0.299899)
 H02{(0.243319) H4(0.187407) H5(0.195835) H6(0.249352)
 Fixed Z: H00R(0.682191) H00S(1.083698) H00V(0.979801) H00X(0.586884)
 H00A(0.973235) H00B(1.009258) H00Z(1.131136) H010(0.934612) H014(0.462169)
 H017(0.839892) H018(0.416843) H019(1.056939) H01A(0.612841) H01B(0.476367)
 H01L(1.093109) H01M(1.014671) H01E(0.422578) H01F(0.666588) H01G(0.400311)
 H01N(0.914728) H01I(0.316111) H01J(0.531145) H01P(0.829831) H01C(0.56641)
 H01D(0.61748) H01Q(0.78779) H01O(0.572957) H01R(1.17436) H01S(1.067775)
 H01T(1.023362) H01X(1.166754) H01Y(0.355721) H01H(0.496206) H01K(0.529313)
 H02C(0.87242) H02D(0.918463) H023(1.242271) H025(0.325695) H02A(0.465612)
 H02B(0.429794) H027(0.6815) H028(0.326326) H029(0.314588) H02F(1.175015)
 H02G(1.008364) H02H(0.870832) H02E(0.57234) H02I(1.16722) H02K(0.794729)
 H02J(0.375788) H02N(0.75819) H02L(0.632228) H02M(0.723246) H02O(1.241339)
 H02P(0.84367) H02Q(0.24067) H02R(0.739742) H02S(1.13086) H02T(0.836816)
 H02U(0.840278) H02V(0.904134) H02W(0.734463) H02Y(0.245743) H03A(0.6439)
 H03B(0.647256) H033(0.715071) H038(0.166382) H03I(0.210358) H02Z(0.283177)
 H03L(0.31202) H035(0.195226) H03C(0.725543) H03D(0.719979) H03E(0.752027)
 H03F(0.761589) H03M(1.272131) H03N(1.273661) H03O(1.226047) H03H(0.690649)
 H03P(1.200416) H03G(0.671112) H03J(0.711684) H03K(0.651397) H03Q(1.163124)
 H03R(1.137319) H03S(1.116654) HNT2(1.223502) H1A(0.310079) H1B(0.247093)
 H1C(0.280452) H1AA(0.23858) H1AB(0.229947) H1AC(0.180085) H3(0.181261)
 H02{(0.209878) H4(0.281377) H5(0.330615) H6(0.299584)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.57670(19) 0.30966(10) 0.49078(9) 0.0358(6) Uani 1 1 d . . . . .
Fe4 Fe 0.42775(19) 0.18761(10) 0.99414(9) 0.0361(6) Uani 1 1 d . . . . .
Fe5 Fe 0.5649(2) 0.20367(11) 0.91684(9) 0.0424(6) Uani 1 1 d . . . . .
Fe6 Fe 0.6143(2) 0.30573(11) 1.00174(10) 0.0459(7) Uani 1 1 d . . . . .
Fe2 Fe 0.4127(2) 0.27521(12) 0.55568(10) 0.0500(7) Uani 1 1 d . . . . .
Fe3 Fe 0.3936(2) 0.18638(12) 0.46572(10) 0.0518(7) Uani 1 1 d . . . . .
P2 P 0.7860(3) 0.37222(17) 0.54751(15) 0.0357(9) Uani 1 1 d . . . . .
P1 P 0.6987(3) 0.31829(18) 0.42469(15) 0.0368(9) Uani 1 1 d . . . . .
P5 P 0.2097(3) 0.12077(17) 0.94598(15) 0.0370(9) Uani 1 1 d . . . . .
P4 P 0.3218(3) 0.19211(18) 1.06555(16) 0.0381(10) Uani 1 1 d . . . . .
P6 P 0.3130(3) 0.27583(18) 0.90415(16) 0.0432(10) Uani 1 1 d . . . . .
P3 P 0.6641(4) 0.20514(18) 0.57415(17) 0.0459(10) Uani 1 1 d . . . . .
O9 O 0.5310(9) 0.0619(5) 0.9792(4) 0.043(2) Uani 1 1 d . . . . .
O2 O 0.3557(10) 0.2855(5) 0.3919(5) 0.047(3) Uani 1 1 d . . . . .
O10 O 0.6628(10) 0.2264(5) 1.0901(4) 0.048(3) Uani 1 1 d . . . . .
O1 O 0.4651(9) 0.4316(5) 0.5141(4) 0.049(3) Uani 1 1 d . . . . .
O13 O 0.8068(10) 0.1500(5) 0.9488(5) 0.065(3) Uani 1 1 d . . . . .
O11 O 0.4170(11) 0.0888(6) 0.8175(5) 0.059(3) Uani 1 1 d . . . . .
O3 O 0.5431(11) 0.3767(6) 0.6629(5) 0.063(3) Uani 1 1 d . . . . .
O8 O 0.3967(13) 0.1012(6) 0.3580(6) 0.088(4) Uani 1 1 d . . . . .
O16 O 0.5931(11) 0.4128(6) 1.0934(6) 0.080(4) Uani 1 1 d . . . . .
O15 O 0.9066(11) 0.3024(6) 1.0365(5) 0.072(3) Uani 1 1 d . . . . .
O5 O 0.1742(12) 0.3319(7) 0.5277(5) 0.079(4) Uani 1 1 d . . . . .
O12 O 0.7068(11) 0.2824(6) 0.8464(5) 0.071(3) Uani 1 1 d . . . . .
C76 C 0.3237(12) 0.1231(7) 1.1025(6) 0.036(3) Uani 1 1 d . . . . .
C16 C 0.7613(15) 0.1518(7) 0.5422(7) 0.047(4) Uani 1 1 d . . . . .
C27 C 0.8031(14) 0.5864(8) 0.6597(9) 0.062(5) Uani 1 1 d . . . . .
H00R H 0.804585 0.630617 0.682191 0.074 Uiso 1 1 calc R U . . .
C77 C 0.4307(13) 0.0895(7) 1.1026(6) 0.039(4) Uani 1 1 d . . . . .
H00S H 0.502552 0.103600 1.083698 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7983(13) 0.4558(7) 0.5933(6) 0.036(4) Uani 1 1 d . . . . .
C82 C 0.3688(14) 0.2742(7) 1.1224(6) 0.041(4) Uani 1 1 d . . . . .
C69 C 0.2135(12) -0.0195(7) 0.9406(7) 0.041(4) Uani 1 1 d . . . . .
H00V H 0.237982 -0.005259 0.979801 0.049 Uiso 1 1 calc R U . . .
C68 C 0.1893(12) 0.0297(7) 0.9097(6) 0.040(4) Uani 1 1 d . . . . .
C28 C 0.7783(14) 0.5763(8) 0.6033(8) 0.054(4) Uani 1 1 d . . . . .
H00X H 0.763475 0.613435 0.586884 0.065 Uiso 1 1 calc R U . . .
C74 C 0.0909(13) 0.1061(7) 0.9933(6) 0.040(4) Uani 1 1 d . . . . .
H00A H -0.008174 0.094977 0.973235 0.048 Uiso 1 1 calc R U . . .
H00B H 0.101529 0.065785 1.009258 0.048 Uiso 1 1 calc R U . . .
C81 C 0.2191(14) 0.1000(7) 1.1303(6) 0.047(4) Uani 1 1 d . . . . .
H00Z H 0.145404 0.121739 1.131136 0.057 Uiso 1 1 calc R U . . .
C70 C 0.2013(13) -0.0883(8) 0.9135(8) 0.053(4) Uani 1 1 d . . . . .
H010 H 0.214395 -0.121453 0.934612 0.063 Uiso 1 1 calc R U . . .
O6 O 0.0963(12) 0.1835(8) 0.4321(6) 0.094(5) Uani 1 1 d . . . . .
O14 O 0.6988(11) 0.4155(6) 0.9424(6) 0.083(4) Uani 1 1 d . . . . .
C49 C 0.7089(14) 0.1721(6) 0.9373(7) 0.045(4) Uani 1 1 d . . . . .
C21 C 0.7424(16) 0.1316(7) 0.4851(8) 0.056(4) Uani 1 1 d . . . . .
H014 H 0.674942 0.145524 0.462169 0.067 Uiso 1 1 calc R U . . .
C32 C 0.6966(14) 0.3916(7) 0.3914(6) 0.043(4) Uani 1 1 d . . . . .
C38 C 0.6661(13) 0.2428(7) 0.3657(6) 0.038(4) Uani 1 1 d . . . . .
C71 C 0.1712(15) -0.1101(8) 0.8575(9) 0.061(5) Uani 1 1 d . . . . .
H017 H 0.164642 -0.157653 0.839892 0.073 Uiso 1 1 calc R U . . .
C37 C 0.5995(14) 0.4301(7) 0.3964(6) 0.046(4) Uani 1 1 d . . . . .
H018 H 0.530370 0.417466 0.416843 0.055 Uiso 1 1 calc R U . . .
C62 C 0.2044(18) 0.4097(8) 1.0192(7) 0.062(5) Uani 1 1 d . . . . .
H019 H 0.242546 0.434199 1.056939 0.075 Uiso 1 1 calc R U . . .
C17 C 0.8597(15) 0.1303(8) 0.5738(7) 0.057(5) Uani 1 1 d . . . . .
H01A H 0.871929 0.141889 0.612841 0.069 Uiso 1 1 calc R U . . .
C19 C 0.9221(17) 0.0740(8) 0.4931(8) 0.062(5) Uani 1 1 d . . . . .
H01B H 0.979729 0.049447 0.476367 0.074 Uiso 1 1 calc R U . . .
C87 C 0.2967(15) 0.3229(8) 1.1227(7) 0.052(4) Uani 1 1 d . . . . .
H01L H 0.219742 0.316898 1.093109 0.063 Uiso 1 1 calc R U . . .
C61 C 0.2659(15) 0.3629(8) 0.9937(7) 0.057(4) Uani 1 1 d . . . . .
H01M H 0.344141 0.353922 1.014671 0.068 Uiso 1 1 calc R U . . .
C20 C 0.8192(17) 0.0920(8) 0.4617(8) 0.058(4) Uani 1 1 d . . . . .
H01E H 0.800812 0.076673 0.422578 0.070 Uiso 1 1 calc R U . . .
C25 C 0.8232(13) 0.4680(7) 0.6501(7) 0.046(4) Uani 1 1 d . . . . .
H01F H 0.839130 0.431115 0.666588 0.055 Uiso 1 1 calc R U . . .
C39 C 0.7363(15) 0.1918(8) 0.3679(6) 0.052(4) Uani 1 1 d . . . . .
H01G H 0.804777 0.197018 0.400311 0.062 Uiso 1 1 calc R U . . .
C64 C 0.0336(16) 0.3866(9) 0.9347(8) 0.058(4) Uani 1 1 d . . . . .
H01N H -0.048951 0.393125 0.914728 0.069 Uiso 1 1 calc R U . . .
C34 C 0.7976(14) 0.4696(7) 0.3367(6) 0.048(4) Uani 1 1 d . . . . .
H01I H 0.865588 0.483273 0.316111 0.058 Uiso 1 1 calc R U . . .
C29 C 0.7752(13) 0.5108(7) 0.5701(6) 0.044(4) Uani 1 1 d . . . . .
H01J H 0.757060 0.503774 0.531145 0.053 Uiso 1 1 calc R U . . .
C73 C 0.1595(13) 0.0078(7) 0.8518(7) 0.047(4) Uani 1 1 d . . . . .
H01P H 0.145566 0.039969 0.829831 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8832(13) 0.3283(7) 0.5903(6) 0.046(4) Uani 1 1 d . . . . .
H01C H 0.924184 0.297669 0.566410 0.055 Uiso 1 1 calc R U . . .
H01D H 0.962061 0.365267 0.617480 0.055 Uiso 1 1 calc R U . . .
C72 C 0.1506(14) -0.0635(9) 0.8269(7) 0.060(5) Uani 1 1 d . . . . .
H01Q H 0.129714 -0.079065 0.787790 0.072 Uiso 1 1 calc R U . . .
C51 C 0.5973(13) 0.3683(9) 1.0566(7) 0.050(4) Uani 1 1 d . . . . .
C18 C 0.9411(16) 0.0922(8) 0.5503(9) 0.064(5) Uani 1 1 d . . . . .
H01O H 1.009567 0.078560 0.572957 0.077 Uiso 1 1 calc R U . . .
C79 C 0.3253(17) 0.0142(8) 1.1563(6) 0.055(5) Uani 1 1 d . . . . .
H01R H 0.324703 -0.023232 1.174360 0.066 Uiso 1 1 calc R U . . .
C45 C 0.4880(13) 0.1089(9) 0.9831(6) 0.044(4) Uani 1 1 d . . . . .
C44 C 0.4393(12) 0.2512(6) 0.9459(6) 0.040(4) Uani 1 1 d . . . . .
C3 C 0.4256(15) 0.2764(8) 0.4309(7) 0.050(4) Uani 1 1 d . . . . .
C75 C 0.1313(12) 0.1741(7) 1.0385(6) 0.043(4) Uani 1 1 d . . . . .
H01S H 0.079199 0.167735 1.067775 0.051 Uiso 1 1 calc R U . . .
H01T H 0.111447 0.213606 1.023362 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5136(13) 0.3832(9) 0.5069(6) 0.053(4) Uani 1 1 d . . . . .
C60 C 0.2172(14) 0.3276(8) 0.9375(7) 0.049(4) Uani 1 1 d . . . . .
C46 C 0.5917(15) 0.2268(7) 1.0494(7) 0.042(4) Uani 1 1 d . . . . .
C83 C 0.4809(16) 0.2822(7) 1.1667(6) 0.052(4) Uani 1 1 d . . . . .
H01X H 0.532155 0.248255 1.166754 0.063 Uiso 1 1 calc R U . . .
C33 C 0.7982(13) 0.4127(8) 0.3603(6) 0.048(4) Uani 1 1 d . . . . .
H01Y H 0.866008 0.387724 0.355721 0.058 Uiso 1 1 calc R U . . .
C30 C 0.9140(13) 0.3998(7) 0.5070(6) 0.042(4) Uani 1 1 d . . . . .
H01H H 0.904068 0.443593 0.496206 0.050 Uiso 1 1 calc R U . . .
H01K H 1.010584 0.410110 0.529313 0.050 Uiso 1 1 calc R U . . .
C1 C 0.5508(13) 0.2339(6) 0.5293(6) 0.041(4) Uani 1 1 d . . . . .
C50 C 0.7907(15) 0.3064(7) 1.0232(7) 0.055(5) Uani 1 1 d . . . . .
C67 C 0.1055(14) 0.1543(7) 0.8973(6) 0.044(4) Uani 1 1 d . . . . .
H02C H 0.030033 0.113260 0.872420 0.053 Uiso 1 1 calc R U . . .
H02D H 0.059367 0.185156 0.918463 0.053 Uiso 1 1 calc R U . . .
C85 C 0.4433(19) 0.3914(9) 1.2116(7) 0.063(5) Uani 1 1 d . . . . .
H023 H 0.466707 0.431311 1.242271 0.076 Uiso 1 1 calc R U . . .
C10 C 0.5898(14) 0.1577(8) 0.6200(6) 0.046(4) Uani 1 1 d . . . . .
C40 C 0.7085(17) 0.1325(8) 0.3233(7) 0.055(4) Uani 1 1 d . . . . .
H025 H 0.756774 0.097551 0.325695 0.066 Uiso 1 1 calc R U . . .
C31 C 0.8880(12) 0.3400(7) 0.4557(5) 0.037(3) Uani 1 1 d . . . . .
H02A H 0.911520 0.298153 0.465612 0.044 Uiso 1 1 calc R U . . .
H02B H 0.945022 0.355924 0.429794 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5721(14) 0.1910(8) 0.6706(7) 0.050(4) Uani 1 1 d . . . . .
H027 H 0.600418 0.241566 0.681500 0.060 Uiso 1 1 calc R U . . .
C35 C 0.7014(14) 0.5065(8) 0.3425(6) 0.052(4) Uani 1 1 d . . . . .
H028 H 0.702789 0.545569 0.326326 0.062 Uiso 1 1 calc R U . . .
C43 C 0.5685(16) 0.2347(8) 0.3175(6) 0.053(4) Uani 1 1 d . . . . .
H029 H 0.520069 0.269405 0.314588 0.064 Uiso 1 1 calc R U . . .
C59 C 0.3739(14) 0.3237(7) 0.8559(7) 0.042(4) Uani 1 1 d . . . . .
C80 C 0.2226(15) 0.0458(8) 1.1565(7) 0.054(4) Uani 1 1 d . . . . .
H02F H 0.150511 0.030578 1.175015 0.065 Uiso 1 1 calc R U . . .
C63 C 0.0871(17) 0.4213(8) 0.9904(9) 0.064(5) Uani 1 1 d . . . . .
H02G H 0.042803 0.452905 1.008364 0.076 Uiso 1 1 calc R U . . .
C65 C 0.1010(15) 0.3435(8) 0.9094(7) 0.058(4) Uani 1 1 d . . . . .
H02H H 0.067947 0.323010 0.870832 0.069 Uiso 1 1 calc R U . . .
C15 C 0.5493(16) 0.0813(8) 0.6062(7) 0.058(4) Uani 1 1 d . . . . .
H02E H 0.561376 0.056152 0.572340 0.070 Uiso 1 1 calc R U . . .
C86 C 0.3376(17) 0.3822(7) 1.1676(7) 0.057(4) Uani 1 1 d . . . . .
H02I H 0.289727 0.417572 1.167220 0.068 Uiso 1 1 calc R U . . .
C58 C 0.3836(15) 0.2911(8) 0.8053(7) 0.051(4) Uani 1 1 d . . . . .
H02K H 0.354425 0.240601 0.794729 0.061 Uiso 1 1 calc R U . . .
O4 O 0.2607(13) 0.1695(9) 0.6056(7) 0.127(7) Uani 1 1 d . . . . .
C6 C 0.2697(18) 0.3080(9) 0.5375(7) 0.063(5) Uani 1 1 d . . . . .
C36 C 0.6026(15) 0.4863(8) 0.3720(6) 0.054(4) Uani 1 1 d . . . . .
H02J H 0.535007 0.511601 0.375788 0.065 Uiso 1 1 calc R U . . .
C56 C 0.4694(16) 0.4022(9) 0.7832(7) 0.059(5) Uani 1 1 d . . . . .
H02N H 0.502005 0.428602 0.758190 0.071 Uiso 1 1 calc R U . . .
C14 C 0.4924(17) 0.0437(9) 0.6420(8) 0.065(5) Uani 1 1 d . . . . .
H02L H 0.465254 -0.006878 0.632228 0.078 Uiso 1 1 calc R U . . .
C26 C 0.8260(14) 0.5325(8) 0.6843(7) 0.059(5) Uani 1 1 d . . . . .
H02M H 0.843056 0.539410 0.723246 0.071 Uiso 1 1 calc R U . . .
C84 C 0.5137(19) 0.3428(8) 1.2109(7) 0.063(5) Uani 1 1 d . . . . .
H02O H 0.588920 0.349461 1.241339 0.075 Uiso 1 1 calc R U . . .
C55 C 0.4569(16) 0.4363(8) 0.8336(7) 0.054(4) Uani 1 1 d . . . . .
H02P H 0.482553 0.486794 0.843670 0.065 Uiso 1 1 calc R U . . .
C47 C 0.4690(14) 0.1324(8) 0.8580(7) 0.046(4) Uani 1 1 d . . . . .
C42 C 0.5411(17) 0.1756(8) 0.2732(6) 0.057(4) Uani 1 1 d . . . . .
H02Q H 0.472976 0.170186 0.240670 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5155(16) 0.1539(8) 0.7057(7) 0.057(4) Uani 1 1 d . . . . .
H02R H 0.503267 0.178571 0.739742 0.068 Uiso 1 1 calc R U . . .
C78 C 0.4324(16) 0.0357(8) 1.1301(6) 0.053(4) Uani 1 1 d . . . . .
H02S H 0.506269 0.013949 1.130860 0.063 Uiso 1 1 calc R U . . .
C66 C 0.1794(13) 0.1951(7) 0.8626(6) 0.046(4) Uani 1 1 d . . . . .
H02T H 0.110208 0.207997 0.836816 0.055 Uiso 1 1 calc R U . . .
H02U H 0.224312 0.164802 0.840278 0.055 Uiso 1 1 calc R U . . .
C48 C 0.6525(14) 0.2521(8) 0.8750(7) 0.051(4) Uani 1 1 d . . . . .
C54 C 0.4085(15) 0.3993(7) 0.8698(7) 0.052(4) Uani 1 1 d . . . . .
H02V H 0.398064 0.423961 0.904134 0.062 Uiso 1 1 calc R U . . .
C57 C 0.4326(16) 0.3267(8) 0.7688(7) 0.056(4) Uani 1 1 d . . . . .
H02W H 0.442109 0.301630 0.734463 0.068 Uiso 1 1 calc R U . . .
O7 O 0.3372(18) 0.0518(7) 0.4968(7) 0.150(8) Uani 1 1 d . . . . .
C41 C 0.6114(17) 0.1254(8) 0.2763(7) 0.058(5) Uani 1 1 d . . . . .
H02Y H 0.592580 0.085748 0.245743 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4047(17) 0.1379(9) 0.4019(8) 0.064(5) Uani 1 1 d . . . . .
C22 C 0.7971(13) 0.2828(7) 0.6217(6) 0.047(4) Uani 1 1 d . . . . .
H03A H 0.750151 0.312000 0.643900 0.057 Uiso 1 1 calc R U . . .
H03B H 0.860656 0.266706 0.647256 0.057 Uiso 1 1 calc R U . . .
C52 C 0.6631(16) 0.3700(9) 0.9658(8) 0.065(5) Uani 1 1 d . . . . .
C13 C 0.4758(16) 0.0794(9) 0.6909(7) 0.065(5) Uani 1 1 d . . . . .
H033 H 0.437033 0.053473 0.715071 0.077 Uiso 1 1 calc R U . . .
C5 C 0.3217(16) 0.2089(10) 0.5830(8) 0.070(6) Uani 1 1 d . . . . .
C4 C 0.4970(17) 0.3378(9) 0.6191(8) 0.058(5) Uani 1 1 d . . . . .
C038 C 0.019(2) 0.2936(12) 0.1959(8) 0.059(4) Uani 0.509(13) 1 d DG U P A 1
H038 H 0.031917 0.315463 0.166382 0.070 Uiso 0.509(13) 1 calc R U P A 1
C03I C -0.089(2) 0.2998(11) 0.2221(9) 0.059(4) Uani 0.509(13) 1 d DG U P A 1
H03I H -0.150903 0.325907 0.210358 0.071 Uiso 0.509(13) 1 calc R U P A 1
C02Z C -0.108(2) 0.2678(12) 0.2653(9) 0.058(4) Uani 0.509(13) 1 d DG U P A 1
H02Z H -0.182412 0.272053 0.283177 0.069 Uiso 0.509(13) 1 calc R U P A 1
C03L C -0.018(2) 0.2296(11) 0.2825(8) 0.057(4) Uani 0.509(13) 1 d DG U P A 1
H03L H -0.031102 0.207756 0.312020 0.069 Uiso 0.509(13) 1 calc R U P A 1
C037 C 0.090(2) 0.2234(11) 0.2563(9) 0.058(4) Uani 0.509(13) 1 d DG U P A 1
C035 C 0.109(2) 0.2554(12) 0.2131(9) 0.056(4) Uani 0.509(13) 1 d DG U P A 1
H035 H 0.183230 0.251164 0.195226 0.067 Uiso 0.509(13) 1 calc R U P A 1
C9 C 0.3610(19) 0.1070(10) 0.4861(8) 0.087(7) Uani 1 1 d . . . . .
C03B C -0.115(2) 0.0570(12) 0.7254(9) 0.092(6) Uani 1 1 d . U . . .
H03C H -0.172818 0.011638 0.725543 0.110 Uiso 1 1 calc R U . . .
C7 C 0.211(2) 0.1860(10) 0.4466(8) 0.079(6) Uani 1 1 d . . . . .
C03D C 0.038(2) 0.1885(11) 0.7215(8) 0.088(6) Uani 1 1 d . U . . .
H03D H 0.092560 0.233912 0.719979 0.105 Uiso 1 1 calc R U . . .
C03E C -0.080(2) 0.1831(12) 0.7412(9) 0.100(7) Uani 1 1 d . U . . .
H03E H -0.113026 0.223201 0.752027 0.120 Uiso 1 1 calc R U . . .
C03F C -0.152(2) 0.1148(12) 0.7447(9) 0.097(7) Uani 1 1 d . U . . .
H03F H -0.230462 0.109739 0.761589 0.117 Uiso 1 1 calc R U . . .
C03G C 0.919(2) 0.6171(12) 1.2495(9) 0.122(7) Uani 1 1 d D U . . .
H03M H 0.998381 0.657267 1.272131 0.183 Uiso 1 1 calc R U . . .
H03N H 0.869100 0.593063 1.273661 0.183 Uiso 1 1 calc R U . . .
H03O H 0.855020 0.634623 1.226047 0.183 Uiso 1 1 calc R U . . .
C03H C 0.081(2) 0.1298(11) 0.7040(8) 0.094(6) Uani 1 1 d . U . . .
H03H H 0.164607 0.135648 0.690649 0.113 Uiso 1 1 calc R U . . .
C03J C 0.005(3) 0.0614(13) 0.7049(10) 0.109(7) Uani 1 1 d . U . . .
C03K C 0.8797(18) 0.5006(12) 1.1916(10) 0.122(5) Uani 1 1 d D U . . .
H03P H 0.790432 0.487947 1.200416 0.146 Uiso 1 1 calc R U . . .
C03M C 0.050(3) 0.0004(15) 0.6830(12) 0.163(11) Uani 1 1 d . U . . .
H03G H 0.137620 0.016445 0.671112 0.244 Uiso 1 1 calc R U . . .
H03J H 0.065846 -0.025122 0.711684 0.244 Uiso 1 1 calc R U . . .
H03K H -0.022857 -0.031424 0.651397 0.244 Uiso 1 1 calc R U . . .
C03N C 1.1454(19) 0.5365(13) 1.1699(10) 0.131(6) Uani 1 1 d D U . . .
H03Q H 1.237182 0.547981 1.163124 0.158 Uiso 1 1 calc R U . . .
C03O C 0.919(2) 0.4515(11) 1.1545(10) 0.136(6) Uani 1 1 d D U . . .
H03R H 0.852683 0.406329 1.137319 0.163 Uiso 1 1 calc R U . . .
C03P C 1.045(2) 0.4657(13) 1.1421(10) 0.136(6) Uani 1 1 d D U . . .
H03S H 1.069878 0.431771 1.116654 0.164 Uiso 1 1 calc R U . . .
C92 C 0.972(2) 0.5672(11) 1.2150(9) 0.124(5) Uani 1 1 d D U . . .
CNT2 C 1.1072(19) 0.5869(11) 1.2059(9) 0.119(5) Uani 1 1 d D U . . .
HNT2 H 1.170654 0.632669 1.223502 0.143 Uiso 1 1 calc R U . . .
C91 C 0.183(3) 0.1794(16) 0.2752(14) 0.066(6) Uani 0.509(13) 1 d D U P A 1
H1A H 0.249285 0.206599 0.310079 0.099 Uiso 0.509(13) 1 calc R U P A 1
H1B H 0.235304 0.167779 0.247093 0.099 Uiso 0.509(13) 1 calc R U P A 1
H1C H 0.124438 0.135322 0.280452 0.099 Uiso 0.509(13) 1 calc R U P A 1
C0 C -0.039(3) 0.2816(15) 0.2387(12) 0.059(4) Uani 0.491(13) 1 d D U P A 2
C1A C -0.148(3) 0.3184(17) 0.2202(14) 0.066(7) Uani 0.491(13) 1 d D U P A 2
H1AA H -0.113003 0.369237 0.238580 0.100 Uiso 0.491(13) 1 calc R U P A 2
H1AB H -0.235856 0.297282 0.229947 0.100 Uiso 0.491(13) 1 calc R U P A 2
H1AC H -0.164028 0.312203 0.180085 0.100 Uiso 0.491(13) 1 calc R U P A 2
C88 C 0.069(3) 0.2786(17) 0.2114(12) 0.057(4) Uani 0.491(13) 1 d D U P A 2
H3 H 0.075193 0.299899 0.181261 0.069 Uiso 0.491(13) 1 calc R U P A 2
C02{ C 0.166(3) 0.2445(15) 0.2282(12) 0.059(4) Uani 0.491(13) 1 d D U P A 2
H02{ H 0.240671 0.243319 0.209878 0.071 Uiso 0.491(13) 1 calc R U P A 2
C89 C 0.156(3) 0.2122(16) 0.2712(13) 0.058(4) Uani 0.491(13) 1 d D U P A 2
H4 H 0.221783 0.187407 0.281377 0.070 Uiso 0.491(13) 1 calc R U P A 2
C53 C 0.051(3) 0.2157(15) 0.2996(11) 0.060(4) Uani 0.491(13) 1 d D U P A 2
H5 H 0.047023 0.195835 0.330615 0.072 Uiso 0.491(13) 1 calc R U P A 2
C90 C -0.049(3) 0.2491(17) 0.2818(12) 0.058(4) Uani 0.491(13) 1 d D U P A 2
H6 H -0.124411 0.249352 0.299584 0.069 Uiso 0.491(13) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Fe Fe -1.1336 3.1974 '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'
P P 0.2955 0.4335 '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
Fe3 Fe1 Fe2 59.12(9) . . ?
P2 Fe1 Fe2 104.98(13) . . ?
P2 Fe1 Fe3 141.28(14) . . ?
P1 Fe1 Fe2 169.07(13) . . ?
P1 Fe1 Fe3 109.96(13) . . ?
P1 Fe1 P2 83.31(14) . . ?
C3 Fe1 Fe2 90.5(5) . . ?
C3 Fe1 Fe3 54.7(5) . . ?
C3 Fe1 P2 162.3(5) . . ?
C3 Fe1 P1 82.5(5) . . ?
C3 Fe1 C1 103.3(7) . . ?
C2 Fe1 Fe2 76.2(5) . . ?
C2 Fe1 Fe3 116.3(4) . . ?
C2 Fe1 P2 89.7(4) . . ?
C2 Fe1 P1 111.4(5) . . ?
C2 Fe1 C3 85.6(7) . . ?
C2 Fe1 C1 122.9(7) . . ?
C1 Fe1 Fe2 47.9(4) . . ?
C1 Fe1 Fe3 48.7(4) . . ?
C1 Fe1 P2 93.6(4) . . ?
C1 Fe1 P1 125.7(4) . . ?
Fe6 Fe4 Fe5 58.74(8) . . ?
P5 Fe4 Fe5 102.94(13) . . ?
P5 Fe4 Fe6 141.26(14) . . ?
P4 Fe4 Fe5 171.17(13) . . ?
P4 Fe4 Fe6 112.69(12) . . ?
P4 Fe4 P5 82.60(14) . . ?
C45 Fe4 Fe5 77.1(5) . . ?
C45 Fe4 Fe6 115.3(4) . . ?
C45 Fe4 P5 89.5(4) . . ?
C45 Fe4 P4 110.1(5) . . ?
C45 Fe4 C44 123.2(6) . . ?
C45 Fe4 C46 84.8(6) . . ?
C44 Fe4 Fe5 47.2(4) . . ?
C44 Fe4 Fe6 49.5(3) . . ?
C44 Fe4 P5 92.4(4) . . ?
C44 Fe4 P4 126.4(4) . . ?
C46 Fe4 Fe5 92.1(5) . . ?
C46 Fe4 Fe6 55.3(5) . . ?
C46 Fe4 P5 162.4(5) . . ?
C46 Fe4 P4 83.7(5) . . ?
C46 Fe4 C44 104.7(6) . . ?
Fe6 Fe5 Fe4 60.14(8) . . ?
C49 Fe5 Fe4 102.3(5) . . ?
C49 Fe5 Fe6 97.9(5) . . ?
C49 Fe5 C44 142.2(7) . . ?
C49 Fe5 C47 99.2(6) . . ?
C49 Fe5 C48 92.5(6) . . ?
C44 Fe5 Fe4 47.4(4) . . ?
C44 Fe5 Fe6 50.2(4) . . ?
C47 Fe5 Fe4 105.8(4) . . ?
C47 Fe5 Fe6 159.9(4) . . ?
C47 Fe5 C44 109.9(6) . . ?
C48 Fe5 Fe4 155.0(5) . . ?
C48 Fe5 Fe6 98.2(5) . . ?
C48 Fe5 C44 110.0(6) . . ?
C48 Fe5 C47 91.4(7) . . ?
Fe5 Fe6 Fe4 61.12(8) . . ?
C51 Fe6 Fe4 106.8(5) . . ?
C51 Fe6 Fe5 164.1(5) . . ?
C51 Fe6 C44 116.2(6) . . ?
C51 Fe6 C46 90.5(6) . . ?
C51 Fe6 C50 101.6(7) . . ?
C44 Fe6 Fe4 47.7(4) . . ?
C44 Fe6 Fe5 48.3(4) . . ?
C44 Fe6 C46 92.8(5) . . ?
C46 Fe6 Fe4 45.1(4) . . ?
C46 Fe6 Fe5 87.2(4) . . ?
C50 Fe6 Fe4 115.4(5) . . ?
C50 Fe6 Fe5 93.5(5) . . ?
C50 Fe6 C44 141.5(7) . . ?
C50 Fe6 C46 78.7(6) . . ?
C52 Fe6 Fe4 142.3(6) . . ?
C52 Fe6 Fe5 92.9(6) . . ?
C52 Fe6 C51 92.1(8) . . ?
C52 Fe6 C44 94.7(7) . . ?
C52 Fe6 C46 170.1(7) . . ?
C52 Fe6 C50 91.3(7) . . ?
Fe3 Fe2 Fe1 60.18(8) . . ?
C1 Fe2 Fe1 48.3(4) . . ?
C1 Fe2 Fe3 49.3(4) . . ?
C6 Fe2 Fe1 105.2(5) . . ?
C6 Fe2 Fe3 101.3(6) . . ?
C6 Fe2 C1 145.7(7) . . ?
C6 Fe2 C4 98.8(8) . . ?
C5 Fe2 Fe1 148.0(6) . . ?
C5 Fe2 Fe3 92.5(7) . . ?
C5 Fe2 C1 102.0(6) . . ?
C5 Fe2 C6 95.6(6) . . ?
C5 Fe2 C4 96.9(8) . . ?
C4 Fe2 Fe1 103.4(5) . . ?
C4 Fe2 Fe3 156.9(6) . . ?
C4 Fe2 C1 107.9(7) . . ?
Fe2 Fe3 Fe1 60.69(8) . . ?
C3 Fe3 Fe1 44.8(4) . . ?
C3 Fe3 Fe2 85.4(4) . . ?
C1 Fe3 Fe1 48.5(4) . . ?
C1 Fe3 Fe2 48.6(4) . . ?
C1 Fe3 C3 93.2(6) . . ?
C8 Fe3 Fe1 108.8(5) . . ?
C8 Fe3 Fe2 169.4(5) . . ?
C8 Fe3 C3 86.2(7) . . ?
C8 Fe3 C1 125.6(7) . . ?
C8 Fe3 C7 98.0(8) . . ?
C9 Fe3 Fe1 140.4(5) . . ?
C9 Fe3 Fe2 101.1(7) . . ?
C9 Fe3 C3 173.3(8) . . ?
C9 Fe3 C1 92.4(6) . . ?
C9 Fe3 C8 87.5(9) . . ?
C9 Fe3 C7 96.7(8) . . ?
C7 Fe3 Fe1 115.5(6) . . ?
C7 Fe3 Fe2 87.2(6) . . ?
C7 Fe3 C3 81.7(7) . . ?
C7 Fe3 C1 135.9(8) . . ?
C24 P2 Fe1 118.3(4) . . ?
C24 P2 C23 104.6(7) . . ?
C24 P2 C30 101.9(6) . . ?
C23 P2 Fe1 119.7(4) . . ?
C30 P2 Fe1 109.9(5) . . ?
C30 P2 C23 99.4(7) . . ?
C32 P1 Fe1 117.1(5) . . ?
C32 P1 C31 100.8(6) . . ?
C38 P1 Fe1 120.6(4) . . ?
C38 P1 C32 102.2(7) . . ?
C38 P1 C31 104.3(6) . . ?
C31 P1 Fe1 109.5(5) . . ?
C68 P5 Fe4 117.5(4) . . ?
C68 P5 C74 101.1(6) . . ?
C68 P5 C67 104.6(7) . . ?
C74 P5 Fe4 110.3(4) . . ?
C67 P5 Fe4 120.7(4) . . ?
C67 P5 C74 99.6(7) . . ?
C76 P4 Fe4 116.5(4) . . ?
C76 P4 C82 102.8(6) . . ?
C76 P4 C75 101.2(6) . . ?
C82 P4 Fe4 121.4(4) . . ?
C75 P4 Fe4 108.6(5) . . ?
C75 P4 C82 104.0(7) . . ?
C44 P6 C60 117.5(7) . . ?
C44 P6 C59 116.1(6) . . ?
C44 P6 C66 108.2(6) . . ?
C60 P6 C59 103.8(7) . . ?
C60 P6 C66 104.4(7) . . ?
C59 P6 C66 105.6(7) . . ?
C16 P3 C22 105.3(7) . . ?
C1 P3 C16 115.8(8) . . ?
C1 P3 C10 117.3(7) . . ?
C1 P3 C22 109.3(6) . . ?
C10 P3 C16 105.2(7) . . ?
C10 P3 C22 102.7(7) . . ?
C77 C76 P4 120.0(10) . . ?
C81 C76 P4 122.3(11) . . ?
C81 C76 C77 117.7(13) . . ?
C21 C16 P3 121.9(12) . . ?
C17 C16 P3 120.5(13) . . ?
C17 C16 C21 117.6(15) . . ?
C28 C27 H00R 119.6 . . ?
C28 C27 C26 120.8(15) . . ?
C26 C27 H00R 119.6 . . ?
C76 C77 H00S 119.7 . . ?
C78 C77 C76 120.6(13) . . ?
C78 C77 H00S 119.7 . . ?
C25 C24 P2 124.1(11) . . ?
C25 C24 C29 117.5(12) . . ?
C29 C24 P2 118.3(11) . . ?
C87 C82 P4 122.4(11) . . ?
C87 C82 C83 120.9(14) . . ?
C83 C82 P4 116.6(12) . . ?
C68 C69 H00V 120.2 . . ?
C70 C69 H00V 120.2 . . ?
C70 C69 C68 119.6(15) . . ?
C69 C68 P5 119.1(10) . . ?
C73 C68 P5 122.1(11) . . ?
C73 C68 C69 118.6(12) . . ?
C27 C28 H00X 120.2 . . ?
C27 C28 C29 119.6(15) . . ?
C29 C28 H00X 120.2 . . ?
P5 C74 H00A 110.3 . . ?
P5 C74 H00B 110.3 . . ?
H00A C74 H00B 108.6 . . ?
C75 C74 P5 106.9(9) . . ?
C75 C74 H00A 110.3 . . ?
C75 C74 H00B 110.3 . . ?
C76 C81 H00Z 119.8 . . ?
C80 C81 C76 120.3(14) . . ?
C80 C81 H00Z 119.8 . . ?
C69 C70 H010 119.0 . . ?
C71 C70 C69 122.0(16) . . ?
C71 C70 H010 119.0 . . ?
O13 C49 Fe5 177.2(14) . . ?
C16 C21 H014 119.5 . . ?
C20 C21 C16 120.9(16) . . ?
C20 C21 H014 119.5 . . ?
C37 C32 P1 122.0(11) . . ?
C37 C32 C33 117.4(13) . . ?
C33 C32 P1 120.7(12) . . ?
C39 C38 P1 121.1(11) . . ?
C39 C38 C43 118.1(14) . . ?
C43 C38 P1 120.8(12) . . ?
C70 C71 H017 120.2 . . ?
C72 C71 C70 119.5(15) . . ?
C72 C71 H017 120.2 . . ?
C32 C37 H018 119.6 . . ?
C36 C37 C32 120.7(14) . . ?
C36 C37 H018 119.6 . . ?
C61 C62 H019 120.0 . . ?
C61 C62 C63 120.0(17) . . ?
C63 C62 H019 120.0 . . ?
C16 C17 H01A 119.2 . . ?
C16 C17 C18 121.6(17) . . ?
C18 C17 H01A 119.2 . . ?
C20 C19 H01B 120.6 . . ?
C20 C19 C18 118.8(16) . . ?
C18 C19 H01B 120.6 . . ?
C82 C87 H01L 120.7 . . ?
C82 C87 C86 118.5(15) . . ?
C86 C87 H01L 120.7 . . ?
C62 C61 H01M 118.9 . . ?
C62 C61 C60 122.1(16) . . ?
C60 C61 H01M 118.9 . . ?
C21 C20 C19 121.4(18) . . ?
C21 C20 H01E 119.3 . . ?
C19 C20 H01E 119.3 . . ?
C24 C25 H01F 118.7 . . ?
C24 C25 C26 122.7(15) . . ?
C26 C25 H01F 118.7 . . ?
C38 C39 H01G 119.3 . . ?
C38 C39 C40 121.4(15) . . ?
C40 C39 H01G 119.3 . . ?
C63 C64 H01N 120.5 . . ?
C65 C64 H01N 120.5 . . ?
C65 C64 C63 119.1(15) . . ?
C33 C34 H01I 119.3 . . ?
C35 C34 H01I 119.3 . . ?
C35 C34 C33 121.5(14) . . ?
C24 C29 C28 121.2(14) . . ?
C24 C29 H01J 119.4 . . ?
C28 C29 H01J 119.4 . . ?
C68 C73 H01P 120.8 . . ?
C68 C73 C72 118.4(15) . . ?
C72 C73 H01P 120.8 . . ?
P2 C23 H01C 108.4 . . ?
P2 C23 H01D 108.4 . . ?
H01C C23 H01D 107.5 . . ?
C22 C23 P2 115.4(9) . . ?
C22 C23 H01C 108.4 . . ?
C22 C23 H01D 108.4 . . ?
C71 C72 C73 121.7(16) . . ?
C71 C72 H01Q 119.1 . . ?
C73 C72 H01Q 119.1 . . ?
O16 C51 Fe6 176.2(13) . . ?
C17 C18 C19 119.6(17) . . ?
C17 C18 H01O 120.2 . . ?
C19 C18 H01O 120.2 . . ?
C80 C79 H01R 119.7 . . ?
C80 C79 C78 120.6(15) . . ?
C78 C79 H01R 119.7 . . ?
O9 C45 Fe4 175.9(13) . . ?
Fe4 C44 Fe6 82.8(5) . . ?
Fe5 C44 Fe4 85.3(5) . . ?
Fe5 C44 Fe6 81.5(5) . . ?
P6 C44 Fe4 133.2(7) . . ?
P6 C44 Fe5 122.7(8) . . ?
P6 C44 Fe6 133.4(7) . . ?
Fe1 C3 Fe3 80.4(7) . . ?
O2 C3 Fe1 150.3(13) . . ?
O2 C3 Fe3 129.2(10) . . ?
P4 C75 H01S 110.9 . . ?
P4 C75 H01T 110.9 . . ?
C74 C75 P4 104.4(9) . . ?
C74 C75 H01S 110.9 . . ?
C74 C75 H01T 110.9 . . ?
H01S C75 H01T 108.9 . . ?
O1 C2 Fe1 175.3(14) . . ?
C61 C60 P6 120.5(11) . . ?
C65 C60 P6 123.6(13) . . ?
C65 C60 C61 115.5(15) . . ?
Fe4 C46 Fe6 79.6(7) . . ?
O10 C46 Fe4 150.7(12) . . ?
O10 C46 Fe6 129.5(10) . . ?
C82 C83 H01X 121.5 . . ?
C82 C83 C84 117.0(16) . . ?
C84 C83 H01X 121.5 . . ?
C32 C33 H01Y 120.1 . . ?
C34 C33 C32 119.9(14) . . ?
C34 C33 H01Y 120.1 . . ?
P2 C30 H01H 109.9 . . ?
P2 C30 H01K 109.9 . . ?
H01H C30 H01K 108.3 . . ?
C31 C30 P2 108.7(9) . . ?
C31 C30 H01H 109.9 . . ?
C31 C30 H01K 109.9 . . ?
Fe1 C1 Fe3 82.8(6) . . ?
Fe2 C1 Fe1 83.8(5) . . ?
Fe2 C1 Fe3 82.0(5) . . ?
P3 C1 Fe1 134.3(7) . . ?
P3 C1 Fe2 120.2(8) . . ?
P3 C1 Fe3 134.8(6) . . ?
O15 C50 Fe6 175.9(13) . . ?
P5 C67 H02C 107.9 . . ?
P5 C67 H02D 107.9 . . ?
H02C C67 H02D 107.2 . . ?
C66 C67 P5 117.6(10) . . ?
C66 C67 H02C 107.9 . . ?
C66 C67 H02D 107.9 . . ?
C86 C85 H023 120.8 . . ?
C84 C85 H023 120.8 . . ?
C84 C85 C86 118.4(16) . . ?
C11 C10 P3 123.3(11) . . ?
C11 C10 C15 116.5(14) . . ?
C15 C10 P3 120.2(13) . . ?
C39 C40 H025 120.3 . . ?
C41 C40 C39 119.4(16) . . ?
C41 C40 H025 120.3 . . ?
P1 C31 H02A 110.8 . . ?
P1 C31 H02B 110.8 . . ?
C30 C31 P1 104.5(9) . . ?
C30 C31 H02A 110.8 . . ?
C30 C31 H02B 110.8 . . ?
H02A C31 H02B 108.9 . . ?
C10 C11 H027 118.6 . . ?
C12 C11 C10 122.7(14) . . ?
C12 C11 H027 118.6 . . ?
C34 C35 H028 120.4 . . ?
C34 C35 C36 119.2(15) . . ?
C36 C35 H028 120.4 . . ?
C38 C43 H029 119.8 . . ?
C38 C43 C42 120.3(16) . . ?
C42 C43 H029 119.8 . . ?
C58 C59 P6 122.9(11) . . ?
C58 C59 C54 117.6(14) . . ?
C54 C59 P6 119.4(13) . . ?
C81 C80 H02F 119.3 . . ?
C79 C80 C81 121.4(14) . . ?
C79 C80 H02F 119.3 . . ?
C62 C63 C64 119.8(15) . . ?
C62 C63 H02G 120.1 . . ?
C64 C63 H02G 120.1 . . ?
C64 C65 C60 123.2(17) . . ?
C64 C65 H02H 118.4 . . ?
C60 C65 H02H 118.4 . . ?
C10 C15 H02E 119.6 . . ?
C14 C15 C10 120.7(16) . . ?
C14 C15 H02E 119.6 . . ?
C87 C86 H02I 118.8 . . ?
C85 C86 C87 122.5(16) . . ?
C85 C86 H02I 118.8 . . ?
C59 C58 H02K 118.2 . . ?
C59 C58 C57 123.6(14) . . ?
C57 C58 H02K 118.2 . . ?
O5 C6 Fe2 177.0(16) . . ?
C37 C36 H02J 119.3 . . ?
C35 C36 C37 121.4(15) . . ?
C35 C36 H02J 119.3 . . ?
C55 C56 H02N 120.6 . . ?
C55 C56 C57 118.8(15) . . ?
C57 C56 H02N 120.6 . . ?
C15 C14 H02L 120.0 . . ?
C13 C14 C15 120.1(16) . . ?
C13 C14 H02L 120.0 . . ?
C27 C26 C25 118.2(16) . . ?
C27 C26 H02M 120.9 . . ?
C25 C26 H02M 120.9 . . ?
C83 C84 H02O 118.7 . . ?
C85 C84 C83 122.6(17) . . ?
C85 C84 H02O 118.7 . . ?
C56 C55 H02P 119.2 . . ?
C54 C55 C56 121.5(14) . . ?
C54 C55 H02P 119.2 . . ?
O11 C47 Fe5 173.5(13) . . ?
C43 C42 H02Q 119.6 . . ?
C41 C42 C43 120.7(15) . . ?
C41 C42 H02Q 119.6 . . ?
C11 C12 H02R 120.3 . . ?
C11 C12 C13 119.4(16) . . ?
C13 C12 H02R 120.3 . . ?
C77 C78 H02S 120.3 . . ?
C79 C78 C77 119.3(15) . . ?
C79 C78 H02S 120.3 . . ?
P6 C66 H02T 109.3 . . ?
P6 C66 H02U 109.3 . . ?
C67 C66 P6 111.8(10) . . ?
C67 C66 H02T 109.3 . . ?
C67 C66 H02U 109.3 . . ?
H02T C66 H02U 107.9 . . ?
O12 C48 Fe5 178.1(15) . . ?
C59 C54 H02V 120.1 . . ?
C55 C54 C59 119.8(15) . . ?
C55 C54 H02V 120.1 . . ?
C58 C57 C56 118.6(16) . . ?
C58 C57 H02W 120.7 . . ?
C56 C57 H02W 120.7 . . ?
C40 C41 C42 120.0(15) . . ?
C40 C41 H02Y 120.0 . . ?
C42 C41 H02Y 120.0 . . ?
O8 C8 Fe3 172.6(14) . . ?
P3 C22 H03A 109.4 . . ?
P3 C22 H03B 109.4 . . ?
C23 C22 P3 111.3(10) . . ?
C23 C22 H03A 109.4 . . ?
C23 C22 H03B 109.4 . . ?
H03A C22 H03B 108.0 . . ?
O14 C52 Fe6 178.2(16) . . ?
C14 C13 C12 120.5(16) . . ?
C14 C13 H033 119.7 . . ?
C12 C13 H033 119.7 . . ?
O4 C5 Fe2 173.5(19) . . ?
O3 C4 Fe2 174.1(14) . . ?
C03I C038 H038 120.0 . . ?
C03I C038 C035 120.0 . . ?
C035 C038 H038 120.0 . . ?
C038 C03I H03I 120.0 . . ?
C02Z C03I C038 120.0 . . ?
C02Z C03I H03I 120.0 . . ?
C03I C02Z H02Z 120.0 . . ?
C03I C02Z C03L 120.0 . . ?
C03L C02Z H02Z 120.0 . . ?
C02Z C03L H03L 120.0 . . ?
C037 C03L C02Z 120.0 . . ?
C037 C03L H03L 120.0 . . ?
C03L C037 C91 118.3(19) . . ?
C035 C037 C03L 120.0 . . ?
C035 C037 C91 121.7(19) . . ?
C038 C035 H035 120.0 . . ?
C037 C035 C038 120.0 . . ?
C037 C035 H035 120.0 . . ?
O7 C9 Fe3 176.3(18) . . ?
C03F C03B H03C 119.2 . . ?
C03F C03B C03J 122(2) . . ?
C03J C03B H03C 119.2 . . ?
O6 C7 Fe3 176.5(19) . . ?
C03E C03D H03D 119.4 . . ?
C03E C03D C03H 121(2) . . ?
C03H C03D H03D 119.4 . . ?
C03D C03E H03E 121.8 . . ?
C03D C03E C03F 116(2) . . ?
C03F C03E H03E 121.8 . . ?
C03B C03F C03E 123(2) . . ?
C03B C03F H03F 118.7 . . ?
C03E C03F H03F 118.7 . . ?
H03M C03G H03N 109.5 . . ?
H03M C03G H03O 109.5 . . ?
H03N C03G H03O 109.5 . . ?
C92 C03G H03M 109.5 . . ?
C92 C03G H03N 109.5 . . ?
C92 C03G H03O 109.5 . . ?
C03D C03H H03H 118.9 . . ?
C03D C03H C03J 122(2) . . ?
C03J C03H H03H 118.9 . . ?
C03B C03J C03H 116(2) . . ?
C03B C03J C03M 124(3) . . ?
C03H C03J C03M 120(3) . . ?
C03O C03K H03P 120.3 . . ?
C92 C03K H03P 120.3 . . ?
C92 C03K C03O 119.4(14) . . ?
C03J C03M H03G 109.5 . . ?
C03J C03M H03J 109.5 . . ?
C03J C03M H03K 109.5 . . ?
H03G C03M H03J 109.5 . . ?
H03G C03M H03K 109.5 . . ?
H03J C03M H03K 109.5 . . ?
C03P C03N H03Q 119.4 . . ?
CNT2 C03N H03Q 119.4 . . ?
CNT2 C03N C03P 121.2(14) . . ?
C03K C03O H03R 118.6 . . ?
C03P C03O C03K 122.8(16) . . ?
C03P C03O H03R 118.6 . . ?
C03N C03P H03S 121.5 . . ?
C03O C03P C03N 116.9(17) . . ?
C03O C03P H03S 121.5 . . ?
C03K C92 C03G 116.1(18) . . ?
C03K C92 CNT2 122.5(14) . . ?
CNT2 C92 C03G 121.4(19) . . ?
C03N CNT2 C92 117.2(14) . . ?
C03N CNT2 HNT2 121.4 . . ?
C92 CNT2 HNT2 121.4 . . ?
C037 C91 H1A 109.5 . . ?
C037 C91 H1B 109.5 . . ?
C037 C91 H1C 109.5 . . ?
H1A C91 H1B 109.5 . . ?
H1A C91 H1C 109.5 . . ?
H1B C91 H1C 109.5 . . ?
C88 C0 C1A 120(2) . . ?
C90 C0 C1A 120(2) . . ?
C90 C0 C88 119.5(18) . . ?
C0 C1A H1AA 109.5 . . ?
C0 C1A H1AB 109.5 . . ?
C0 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C0 C88 H3 120.0 . . ?
C02{ C88 C0 120(2) . . ?
C02{ C88 H3 120.0 . . ?
C88 C02{ H02{ 119.7 . . ?
C89 C02{ C88 121(2) . . ?
C89 C02{ H02{ 119.7 . . ?
C02{ C89 H4 119.9 . . ?
C02{ C89 C53 120(2) . . ?
C53 C89 H4 119.9 . . ?
C89 C53 H5 120.6 . . ?
C89 C53 C90 119(2) . . ?
C90 C53 H5 120.6 . . ?
C0 C90 C53 121(2) . . ?
C0 C90 H6 119.6 . . ?
C53 C90 H6 119.6 . . ?
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 Fe2 2.591(3) . ?
Fe1 Fe3 2.578(3) . ?
Fe1 P2 2.249(4) . ?
Fe1 P1 2.248(4) . ?
Fe1 C3 1.843(17) . ?
Fe1 C2 1.748(19) . ?
Fe1 C1 1.946(13) . ?
Fe4 Fe5 2.607(3) . ?
Fe4 Fe6 2.582(3) . ?
Fe4 P5 2.263(4) . ?
Fe4 P4 2.250(4) . ?
Fe4 C45 1.813(19) . ?
Fe4 C44 1.926(14) . ?
Fe4 C46 1.860(16) . ?
Fe5 Fe6 2.545(3) . ?
Fe5 C49 1.761(15) . ?
Fe5 C44 1.921(14) . ?
Fe5 C47 1.789(18) . ?
Fe5 C48 1.772(18) . ?
Fe6 C51 1.743(18) . ?
Fe6 C44 1.978(12) . ?
Fe6 C46 2.159(17) . ?
Fe6 C50 1.766(15) . ?
Fe6 C52 1.739(19) . ?
Fe2 Fe3 2.550(4) . ?
Fe2 C1 1.933(14) . ?
Fe2 C6 1.75(2) . ?
Fe2 C5 1.748(18) . ?
Fe2 C4 1.76(2) . ?
Fe3 C3 2.135(18) . ?
Fe3 C1 1.953(13) . ?
Fe3 C8 1.75(2) . ?
Fe3 C9 1.738(19) . ?
Fe3 C7 1.82(2) . ?
P2 C24 1.804(13) . ?
P2 C23 1.830(14) . ?
P2 C30 1.828(13) . ?
P1 C32 1.831(15) . ?
P1 C38 1.827(14) . ?
P1 C31 1.844(12) . ?
P5 C68 1.818(13) . ?
P5 C74 1.846(13) . ?
P5 C67 1.820(14) . ?
P4 C76 1.815(14) . ?
P4 C82 1.862(14) . ?
P4 C75 1.846(12) . ?
P6 C44 1.745(14) . ?
P6 C60 1.774(17) . ?
P6 C59 1.791(15) . ?
P6 C66 1.822(12) . ?
P3 C16 1.789(17) . ?
P3 C1 1.753(14) . ?
P3 C10 1.785(15) . ?
P3 C22 1.834(13) . ?
O9 C45 1.123(17) . ?
O2 C3 1.186(17) . ?
O10 C46 1.157(16) . ?
O1 C2 1.185(18) . ?
O13 C49 1.193(16) . ?
O11 C47 1.154(17) . ?
O3 C4 1.169(19) . ?
O8 C8 1.19(2) . ?
O16 C51 1.172(17) . ?
O15 C50 1.187(16) . ?
O5 C6 1.19(2) . ?
O12 C48 1.155(16) . ?
C76 C77 1.404(18) . ?
C76 C81 1.399(19) . ?
C16 C21 1.39(2) . ?
C16 C17 1.38(2) . ?
C27 H00R 0.9500 . ?
C27 C28 1.38(2) . ?
C27 C26 1.39(2) . ?
C77 H00S 0.9500 . ?
C77 C78 1.396(19) . ?
C24 C25 1.381(18) . ?
C24 C29 1.393(18) . ?
C82 C87 1.35(2) . ?
C82 C83 1.41(2) . ?
C69 H00V 0.9500 . ?
C69 C68 1.414(19) . ?
C69 C70 1.38(2) . ?
C68 C73 1.405(19) . ?
C28 H00X 0.9500 . ?
C28 C29 1.40(2) . ?
C74 H00A 0.9900 . ?
C74 H00B 0.9900 . ?
C74 C75 1.515(19) . ?
C81 H00Z 0.9500 . ?
C81 C80 1.38(2) . ?
C70 H010 0.9500 . ?
C70 C71 1.36(2) . ?
O6 C7 1.14(2) . ?
O14 C52 1.195(18) . ?
C21 H014 0.9500 . ?
C21 C20 1.36(2) . ?
C32 C37 1.39(2) . ?
C32 C33 1.43(2) . ?
C38 C39 1.38(2) . ?
C38 C43 1.39(2) . ?
C71 H017 0.9500 . ?
C71 C72 1.35(2) . ?
C37 H018 0.9500 . ?
C37 C36 1.383(19) . ?
C62 H019 0.9500 . ?
C62 C61 1.37(2) . ?
C62 C63 1.38(2) . ?
C17 H01A 0.9500 . ?
C17 C18 1.38(2) . ?
C19 H01B 0.9500 . ?
C19 C20 1.36(2) . ?
C19 C18 1.39(2) . ?
C87 H01L 0.9500 . ?
C87 C86 1.39(2) . ?
C61 H01M 0.9500 . ?
C61 C60 1.41(2) . ?
C20 H01E 0.9500 . ?
C25 H01F 0.9500 . ?
C25 C26 1.40(2) . ?
C39 H01G 0.9500 . ?
C39 C40 1.41(2) . ?
C64 H01N 0.9500 . ?
C64 C63 1.39(2) . ?
C64 C65 1.36(2) . ?
C34 H01I 0.9500 . ?
C34 C33 1.387(19) . ?
C34 C35 1.37(2) . ?
C29 H01J 0.9500 . ?
C73 H01P 0.9500 . ?
C73 C72 1.42(2) . ?
C23 H01C 0.9900 . ?
C23 H01D 0.9900 . ?
C23 C22 1.528(18) . ?
C72 H01Q 0.9500 . ?
C18 H01O 0.9500 . ?
C79 H01R 0.9500 . ?
C79 C80 1.34(2) . ?
C79 C78 1.38(2) . ?
C75 H01S 0.9900 . ?
C75 H01T 0.9900 . ?
C60 C65 1.40(2) . ?
C83 H01X 0.9500 . ?
C83 C84 1.41(2) . ?
C33 H01Y 0.9500 . ?
C30 H01H 0.9900 . ?
C30 H01K 0.9900 . ?
C30 C31 1.524(18) . ?
C67 H02C 0.9900 . ?
C67 H02D 0.9900 . ?
C67 C66 1.483(19) . ?
C85 H023 0.9500 . ?
C85 C86 1.36(2) . ?
C85 C84 1.34(2) . ?
C10 C11 1.39(2) . ?
C10 C15 1.44(2) . ?
C40 H025 0.9500 . ?
C40 C41 1.37(2) . ?
C31 H02A 0.9900 . ?
C31 H02B 0.9900 . ?
C11 H027 0.9500 . ?
C11 C12 1.37(2) . ?
C35 H028 0.9500 . ?
C35 C36 1.37(2) . ?
C43 H029 0.9500 . ?
C43 C42 1.40(2) . ?
C59 C58 1.35(2) . ?
C59 C54 1.423(19) . ?
C80 H02F 0.9500 . ?
C63 H02G 0.9500 . ?
C65 H02H 0.9500 . ?
C15 H02E 0.9500 . ?
C15 C14 1.40(2) . ?
C86 H02I 0.9500 . ?
C58 H02K 0.9500 . ?
C58 C57 1.36(2) . ?
O4 C5 1.176(18) . ?
C36 H02J 0.9500 . ?
C56 H02N 0.9500 . ?
C56 C55 1.37(2) . ?
C56 C57 1.42(2) . ?
C14 H02L 0.9500 . ?
C14 C13 1.36(2) . ?
C26 H02M 0.9500 . ?
C84 H02O 0.9500 . ?
C55 H02P 0.9500 . ?
C55 C54 1.37(2) . ?
C42 H02Q 0.9500 . ?
C42 C41 1.37(2) . ?
C12 H02R 0.9500 . ?
C12 C13 1.40(2) . ?
C78 H02S 0.9500 . ?
C66 H02T 0.9900 . ?
C66 H02U 0.9900 . ?
C54 H02V 0.9500 . ?
C57 H02W 0.9500 . ?
O7 C9 1.166(19) . ?
C41 H02Y 0.9500 . ?
C22 H03A 0.9900 . ?
C22 H03B 0.9900 . ?
C13 H033 0.9500 . ?
C038 H038 0.9500 . ?
C038 C03I 1.3900 . ?
C038 C035 1.3900 . ?
C03I H03I 0.9500 . ?
C03I C02Z 1.3900 . ?
C02Z H02Z 0.9500 . ?
C02Z C03L 1.3900 . ?
C03L H03L 0.9500 . ?
C03L C037 1.3900 . ?
C037 C035 1.3900 . ?
C037 C91 1.516(17) . ?
C035 H035 0.9500 . ?
C03B H03C 0.9500 . ?
C03B C03F 1.33(3) . ?
C03B C03J 1.39(3) . ?
C03D H03D 0.9500 . ?
C03D C03E 1.36(3) . ?
C03D C03H 1.37(3) . ?
C03E H03E 0.9500 . ?
C03E C03F 1.41(3) . ?
C03F H03F 0.9500 . ?
C03G H03M 0.9800 . ?
C03G H03N 0.9800 . ?
C03G H03O 0.9800 . ?
C03G C92 1.456(17) . ?
C03H H03H 0.9500 . ?
C03H C03J 1.40(3) . ?
C03J C03M 1.45(3) . ?
C03K H03P 0.9500 . ?
C03K C03O 1.399(17) . ?
C03K C92 1.373(17) . ?
C03M H03G 0.9800 . ?
C03M H03J 0.9800 . ?
C03M H03K 0.9800 . ?
C03N H03Q 0.9500 . ?
C03N C03P 1.48(3) . ?
C03N CNT2 1.397(17) . ?
C03O H03R 0.9500 . ?
C03O C03P 1.343(17) . ?
C03P H03S 0.9500 . ?
C92 CNT2 1.396(16) . ?
CNT2 HNT2 0.9500 . ?
C91 H1A 0.9800 . ?
C91 H1B 0.9800 . ?
C91 H1C 0.9800 . ?
C0 C1A 1.53(2) . ?
C0 C88 1.385(18) . ?
C0 C90 1.382(18) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C88 H3 0.9500 . ?
C88 C02{ 1.385(18) . ?
C02{ H02{ 0.9500 . ?
C02{ C89 1.375(18) . ?
C89 H4 0.9500 . ?
C89 C53 1.387(19) . ?
C53 H5 0.9500 . ?
C53 C90 1.399(18) . ?
C90 H6 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P2 C24 C25 113.0(10) . . . . ?
Fe1 P2 C24 C29 -64.1(11) . . . . ?
Fe1 P2 C23 C22 -47.3(12) . . . . ?
Fe1 P2 C30 C31 -37.7(10) . . . . ?
Fe1 P1 C32 C37 -14.9(13) . . . . ?
Fe1 P1 C32 C33 163.4(9) . . . . ?
Fe1 P1 C38 C39 -87.9(11) . . . . ?
Fe1 P1 C38 C43 91.3(12) . . . . ?
Fe1 P1 C31 C30 -46.2(10) . . . . ?
Fe4 P5 C68 C69 65.3(11) . . . . ?
Fe4 P5 C68 C73 -110.3(10) . . . . ?
Fe4 P5 C74 C75 37.0(10) . . . . ?
Fe4 P5 C67 C66 39.7(13) . . . . ?
Fe4 P4 C76 C77 25.8(12) . . . . ?
Fe4 P4 C76 C81 -152.4(10) . . . . ?
Fe4 P4 C82 C87 94.8(12) . . . . ?
Fe4 P4 C82 C83 -87.6(11) . . . . ?
Fe4 P4 C75 C74 51.1(10) . . . . ?
Fe5 Fe4 C46 Fe6 49.0(3) . . . . ?
Fe5 Fe4 C46 O10 -136(2) . . . . ?
Fe6 Fe4 C46 O10 175(3) . . . . ?
Fe2 Fe1 C3 Fe3 -50.6(3) . . . . ?
Fe2 Fe1 C3 O2 125(2) . . . . ?
Fe3 Fe1 C3 O2 176(3) . . . . ?
P2 Fe1 C3 Fe3 158.0(13) . . . . ?
P2 Fe1 C3 O2 -26(4) . . . . ?
P2 C24 C25 C26 -177.1(10) . . . . ?
P2 C24 C29 C28 177.8(10) . . . . ?
P2 C23 C22 P3 66.5(13) . . . . ?
P2 C30 C31 P1 51.3(11) . . . . ?
P1 Fe1 C3 Fe3 121.0(4) . . . . ?
P1 Fe1 C3 O2 -63(2) . . . . ?
P1 C32 C37 C36 178.3(10) . . . . ?
P1 C32 C33 C34 -178.1(10) . . . . ?
P1 C38 C39 C40 178.0(11) . . . . ?
P1 C38 C43 C42 -178.0(11) . . . . ?
P5 Fe4 C46 Fe6 -162.5(12) . . . . ?
P5 Fe4 C46 O10 12(4) . . . . ?
P5 C68 C73 C72 177.6(10) . . . . ?
P5 C74 C75 P4 -53.5(10) . . . . ?
P5 C67 C66 P6 -61.8(13) . . . . ?
P4 Fe4 C46 Fe6 -123.3(3) . . . . ?
P4 Fe4 C46 O10 51(2) . . . . ?
P4 C76 C77 C78 -179.0(10) . . . . ?
P4 C76 C81 C80 178.0(10) . . . . ?
P4 C82 C87 C86 178.8(11) . . . . ?
P4 C82 C83 C84 -177.6(11) . . . . ?
P6 C60 C65 C64 -175.9(12) . . . . ?
P6 C59 C58 C57 -178.4(12) . . . . ?
P6 C59 C54 C55 179.1(11) . . . . ?
P3 C16 C21 C20 178.8(11) . . . . ?
P3 C16 C17 C18 -176.7(11) . . . . ?
P3 C10 C11 C12 -179.6(11) . . . . ?
P3 C10 C15 C14 179.3(12) . . . . ?
C76 P4 C82 C87 -132.8(12) . . . . ?
C76 P4 C82 C83 44.8(12) . . . . ?
C76 P4 C75 C74 -72.0(10) . . . . ?
C76 C77 C78 C79 1.6(19) . . . . ?
C76 C81 C80 C79 0(2) . . . . ?
C16 P3 C1 Fe1 -79.1(11) . . . . ?
C16 P3 C1 Fe2 167.6(6) . . . . ?
C16 P3 C1 Fe3 57.0(13) . . . . ?
C16 P3 C10 C11 145.0(13) . . . . ?
C16 P3 C10 C15 -32.8(13) . . . . ?
C16 P3 C22 C23 65.4(12) . . . . ?
C16 C21 C20 C19 -3(2) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C27 C28 C29 C24 -1(2) . . . . ?
C77 C76 C81 C80 -0.2(19) . . . . ?
C24 P2 C23 C22 88.2(11) . . . . ?
C24 P2 C30 C31 -163.9(10) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C82 P4 C76 C77 -109.4(11) . . . . ?
C82 P4 C76 C81 72.4(12) . . . . ?
C82 P4 C75 C74 -178.3(9) . . . . ?
C82 C87 C86 C85 -3(2) . . . . ?
C82 C83 C84 C85 0(2) . . . . ?
C69 C68 C73 C72 2.0(17) . . . . ?
C69 C70 C71 C72 -1(2) . . . . ?
C68 P5 C74 C75 162.0(10) . . . . ?
C68 P5 C67 C66 -95.5(11) . . . . ?
C68 C69 C70 C71 2.3(19) . . . . ?
C68 C73 C72 C71 -1(2) . . . . ?
C28 C27 C26 C25 0(2) . . . . ?
C74 P5 C68 C69 -54.8(11) . . . . ?
C74 P5 C68 C73 129.6(10) . . . . ?
C74 P5 C67 C66 160.3(11) . . . . ?
C81 C76 C77 C78 -0.8(19) . . . . ?
C70 C69 C68 P5 -178.6(9) . . . . ?
C70 C69 C68 C73 -2.8(17) . . . . ?
C70 C71 C72 C73 0(2) . . . . ?
C21 C16 C17 C18 2(2) . . . . ?
C32 P1 C38 C39 140.2(11) . . . . ?
C32 P1 C38 C43 -40.7(12) . . . . ?
C32 P1 C31 C30 77.8(10) . . . . ?
C32 C37 C36 C35 0(2) . . . . ?
C38 P1 C32 C37 119.1(12) . . . . ?
C38 P1 C32 C33 -62.6(11) . . . . ?
C38 P1 C31 C30 -176.5(9) . . . . ?
C38 C39 C40 C41 1(2) . . . . ?
C38 C43 C42 C41 -1(2) . . . . ?
C37 C32 C33 C34 0.3(19) . . . . ?
C62 C61 C60 P6 172.3(11) . . . . ?
C62 C61 C60 C65 0(2) . . . . ?
C17 C16 C21 C20 0(2) . . . . ?
C87 C82 C83 C84 0(2) . . . . ?
C61 C62 C63 C64 -2(2) . . . . ?
C61 C60 C65 C64 -4(2) . . . . ?
C20 C19 C18 C17 -2(2) . . . . ?
C25 C24 C29 C28 0.5(18) . . . . ?
C39 C38 C43 C42 1(2) . . . . ?
C39 C40 C41 C42 -1(2) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C29 C24 C25 C26 0.0(19) . . . . ?
C23 P2 C24 C25 -23.3(12) . . . . ?
C23 P2 C24 C29 159.7(10) . . . . ?
C23 P2 C30 C31 88.8(10) . . . . ?
C18 C19 C20 C21 5(2) . . . . ?
C45 Fe4 C46 Fe6 125.9(6) . . . . ?
C45 Fe4 C46 O10 -60(2) . . . . ?
C44 Fe4 C46 Fe6 2.8(6) . . . . ?
C44 Fe4 C46 O10 177(2) . . . . ?
C44 P6 C60 C61 16.5(14) . . . . ?
C44 P6 C60 C65 -171.6(11) . . . . ?
C44 P6 C59 C58 85.6(14) . . . . ?
C44 P6 C59 C54 -97.1(12) . . . . ?
C44 P6 C66 C67 62.6(12) . . . . ?
C75 P4 C76 C77 143.3(11) . . . . ?
C75 P4 C76 C81 -34.9(13) . . . . ?
C75 P4 C82 C87 -27.7(14) . . . . ?
C75 P4 C82 C83 149.9(11) . . . . ?
C2 Fe1 C3 Fe3 -126.8(6) . . . . ?
C2 Fe1 C3 O2 49(3) . . . . ?
C60 P6 C44 Fe4 68.5(12) . . . . ?
C60 P6 C44 Fe5 -173.5(6) . . . . ?
C60 P6 C44 Fe6 -62.1(12) . . . . ?
C60 P6 C59 C58 -143.8(13) . . . . ?
C60 P6 C59 C54 33.4(13) . . . . ?
C60 P6 C66 C67 -63.3(12) . . . . ?
C83 C82 C87 C86 1(2) . . . . ?
C33 C32 C37 C36 0(2) . . . . ?
C33 C34 C35 C36 0(2) . . . . ?
C30 P2 C24 C25 -126.4(11) . . . . ?
C30 P2 C24 C29 56.5(11) . . . . ?
C30 P2 C23 C22 -166.8(10) . . . . ?
C1 Fe1 C3 Fe3 -4.0(6) . . . . ?
C1 Fe1 C3 O2 172(2) . . . . ?
C1 P3 C16 C21 -3.2(13) . . . . ?
C1 P3 C16 C17 175.9(10) . . . . ?
C1 P3 C10 C11 -84.7(13) . . . . ?
C1 P3 C10 C15 97.5(13) . . . . ?
C1 P3 C22 C23 -59.6(12) . . . . ?
C67 P5 C68 C69 -157.8(10) . . . . ?
C67 P5 C68 C73 26.5(12) . . . . ?
C67 P5 C74 C75 -90.9(10) . . . . ?
C10 P3 C16 C21 128.0(11) . . . . ?
C10 P3 C16 C17 -53.0(12) . . . . ?
C10 P3 C1 Fe1 155.7(10) . . . . ?
C10 P3 C1 Fe2 42.5(9) . . . . ?
C10 P3 C1 Fe3 -68.1(14) . . . . ?
C10 P3 C22 C23 175.3(10) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C10 C15 C14 C13 -1(2) . . . . ?
C31 P1 C32 C37 -133.6(12) . . . . ?
C31 P1 C32 C33 44.7(12) . . . . ?
C31 P1 C38 C39 35.5(13) . . . . ?
C31 P1 C38 C43 -145.3(11) . . . . ?
C11 C10 C15 C14 1(2) . . . . ?
C11 C12 C13 C14 0(3) . . . . ?
C35 C34 C33 C32 0(2) . . . . ?
C43 C38 C39 C40 -1(2) . . . . ?
C43 C42 C41 C40 1(2) . . . . ?
C59 P6 C44 Fe4 -167.8(10) . . . . ?
C59 P6 C44 Fe5 -49.8(9) . . . . ?
C59 P6 C44 Fe6 61.6(13) . . . . ?
C59 P6 C60 C61 -113.2(12) . . . . ?
C59 P6 C60 C65 58.7(13) . . . . ?
C59 P6 C66 C67 -172.4(10) . . . . ?
C59 C58 C57 C56 -3(2) . . . . ?
C80 C79 C78 C77 -2(2) . . . . ?
C63 C62 C61 C60 3(2) . . . . ?
C63 C64 C65 C60 5(2) . . . . ?
C65 C64 C63 C62 -2(2) . . . . ?
C15 C10 C11 C12 -2(2) . . . . ?
C15 C14 C13 C12 0(3) . . . . ?
C86 C85 C84 C83 -1(3) . . . . ?
C58 C59 C54 C55 -4(2) . . . . ?
C56 C55 C54 C59 2(2) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C84 C85 C86 C87 3(2) . . . . ?
C55 C56 C57 C58 1(2) . . . . ?
C78 C79 C80 C81 1(2) . . . . ?
C66 P6 C44 Fe4 -49.3(12) . . . . ?
C66 P6 C44 Fe5 68.6(9) . . . . ?
C66 P6 C44 Fe6 -179.9(10) . . . . ?
C66 P6 C60 C61 136.4(12) . . . . ?
C66 P6 C60 C65 -51.7(13) . . . . ?
C66 P6 C59 C58 -34.2(14) . . . . ?
C66 P6 C59 C54 143.0(12) . . . . ?
C54 C59 C58 C57 4(2) . . . . ?
C57 C56 C55 C54 -1(2) . . . . ?
C22 P3 C16 C21 -124.0(11) . . . . ?
C22 P3 C16 C17 55.1(12) . . . . ?
C22 P3 C1 Fe1 39.5(13) . . . . ?
C22 P3 C1 Fe2 -73.7(9) . . . . ?
C22 P3 C1 Fe3 175.7(10) . . . . ?
C22 P3 C10 C11 35.1(14) . . . . ?
C22 P3 C10 C15 -142.7(12) . . . . ?
C038 C03I C02Z C03L 0.0 . . . . ?
C03I C038 C035 C037 0.0 . . . . ?
C03I C02Z C03L C037 0.0 . . . . ?
C02Z C03L C037 C035 0.0 . . . . ?
C02Z C03L C037 C91 -178(2) . . . . ?
C03L C037 C035 C038 0.0 . . . . ?
C035 C038 C03I C02Z 0.0 . . . . ?
C03D C03E C03F C03B -6(3) . . . . ?
C03D C03H C03J C03B -1(3) . . . . ?
C03D C03H C03J C03M 176(2) . . . . ?
C03E C03D C03H C03J 0(3) . . . . ?
C03F C03B C03J C03H -3(3) . . . . ?
C03F C03B C03J C03M -180(2) . . . . ?
C03G C92 CNT2 C03N -177(2) . . . . ?
C03H C03D C03E C03F 3(3) . . . . ?
C03J C03B C03F C03E 6(4) . . . . ?
C03K C03O C03P C03N 0(4) . . . . ?
C03K C92 CNT2 C03N 2(4) . . . . ?
C03O C03K C92 C03G 175(2) . . . . ?
C03O C03K C92 CNT2 -4(4) . . . . ?
C03P C03N CNT2 C92 1(4) . . . . ?
C92 C03K C03O C03P 3(4) . . . . ?
CNT2 C03N C03P C03O -2(4) . . . . ?
C91 C037 C035 C038 178(2) . . . . ?
C0 C88 C02{ C89 1(5) . . . . ?
C1A C0 C88 C02{ -179(3) . . . . ?
C1A C0 C90 C53 -179(3) . . . . ?
C88 C0 C90 C53 3(5) . . . . ?
C88 C02{ C89 C53 -2(5) . . . . ?
C02{ C89 C53 C90 4(5) . . . . ?
C89 C53 C90 C0 -4(5) . . . . ?
C90 C0 C88 C02{ -1(5) . . . . ?
